USER MOD reduce.3.24.130724 H: found=0, std=0, add=315, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 318 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 Single : A 26 SER OG : rot 180:sc= 0 USER MOD Single : A 29 ASN : amide:sc= -0.0738 K(o=-0.074,f=-2!) USER MOD Single : A 31 HIS : no HD1:sc= -0.0809 K(o=-0.081,f=-0.58) USER MOD Single : A 33 SER OG : rot 180:sc= 0 USER MOD Single : A 34 SER OG : rot 180:sc= 0 USER MOD Single : A 36 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 41 ASN : amide:sc= 0.953 K(o=0.95,f=0) USER MOD Single : A 43 TYR OH : rot 180:sc= 0 USER MOD Single : A 44 SER OG : rot -160:sc= 0 USER MOD Single : A 47 HIS : no HD1:sc=-0.000123 X(o=-0.00012,f=0) USER MOD Single : A 53 TYR OH : rot 180:sc= 0 USER MOD Single : A 54 SER OG : rot 180:sc= 0 USER MOD Single : A 56 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 61 HIS : no HD1:sc= -0.0814 X(o=-0.081,f=-0.011) USER MOD Single : A 69 LYS NZ :NH3+ 166:sc= 0 (180deg=-0.305) USER MOD Single : A 70 ASN : amide:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 24 -7.290 -26.472 6.139 1.00 0.00 N ATOM 2 CA GLY A 24 -7.194 -25.152 5.482 1.00 0.00 C ATOM 3 C GLY A 24 -6.678 -24.093 6.442 1.00 0.00 C ATOM 4 O GLY A 24 -7.468 -23.497 7.177 1.00 0.00 O ATOM 0 HA2 GLY A 24 -6.529 -25.220 4.621 1.00 0.00 H new ATOM 0 HA3 GLY A 24 -8.174 -24.858 5.106 1.00 0.00 H new ATOM 10 N ALA A 25 -5.363 -23.851 6.455 1.00 0.00 N ATOM 11 CA ALA A 25 -4.748 -22.773 7.239 1.00 0.00 C ATOM 12 C ALA A 25 -5.075 -21.381 6.659 1.00 0.00 C ATOM 13 O ALA A 25 -5.171 -21.211 5.439 1.00 0.00 O ATOM 14 CB ALA A 25 -3.232 -23.009 7.279 1.00 0.00 C ATOM 0 H ALA A 25 -4.691 -24.400 5.919 1.00 0.00 H new ATOM 0 HA ALA A 25 -5.156 -22.789 8.250 1.00 0.00 H new ATOM 0 HB1 ALA A 25 -2.756 -22.218 7.858 1.00 0.00 H new ATOM 0 HB2 ALA A 25 -3.026 -23.973 7.744 1.00 0.00 H new ATOM 0 HB3 ALA A 25 -2.836 -23.004 6.263 1.00 0.00 H new ATOM 20 N SER A 26 -5.213 -20.376 7.529 1.00 0.00 N ATOM 21 CA SER A 26 -5.380 -18.963 7.145 1.00 0.00 C ATOM 22 C SER A 26 -4.092 -18.360 6.557 1.00 0.00 C ATOM 23 O SER A 26 -2.995 -18.896 6.738 1.00 0.00 O ATOM 24 CB SER A 26 -5.816 -18.135 8.364 1.00 0.00 C ATOM 25 OG SER A 26 -7.023 -18.652 8.919 1.00 0.00 O ATOM 0 H SER A 26 -5.212 -20.520 8.539 1.00 0.00 H new ATOM 0 HA SER A 26 -6.147 -18.931 6.372 1.00 0.00 H new ATOM 0 HB2 SER A 26 -5.029 -18.147 9.118 1.00 0.00 H new ATOM 0 HB3 SER A 26 -5.961 -17.095 8.071 1.00 0.00 H new ATOM 0 HG SER A 26 -7.284 -18.113 9.695 1.00 0.00 H new ATOM 31 N GLU A 27 -4.206 -17.206 5.895 1.00 0.00 N ATOM 32 CA GLU A 27 -3.085 -16.451 5.320 1.00 0.00 C ATOM 33 C GLU A 27 -3.269 -14.927 5.457 1.00 0.00 C ATOM 34 O GLU A 27 -4.390 -14.415 5.507 1.00 0.00 O ATOM 35 CB GLU A 27 -2.855 -16.849 3.846 1.00 0.00 C ATOM 36 CG GLU A 27 -4.030 -16.614 2.877 1.00 0.00 C ATOM 37 CD GLU A 27 -5.100 -17.727 2.938 1.00 0.00 C ATOM 38 OE1 GLU A 27 -6.177 -17.518 3.547 1.00 0.00 O ATOM 39 OE2 GLU A 27 -4.883 -18.810 2.338 1.00 0.00 O ATOM 0 H GLU A 27 -5.108 -16.756 5.738 1.00 0.00 H new ATOM 0 HA GLU A 27 -2.197 -16.714 5.894 1.00 0.00 H new ATOM 0 HB2 GLU A 27 -1.992 -16.297 3.475 1.00 0.00 H new ATOM 0 HB3 GLU A 27 -2.594 -17.907 3.815 1.00 0.00 H new ATOM 0 HG2 GLU A 27 -4.497 -15.657 3.108 1.00 0.00 H new ATOM 0 HG3 GLU A 27 -3.645 -16.544 1.860 1.00 0.00 H new ATOM 46 N GLU A 28 -2.157 -14.189 5.508 1.00 0.00 N ATOM 47 CA GLU A 28 -2.137 -12.721 5.549 1.00 0.00 C ATOM 48 C GLU A 28 -2.221 -12.144 4.122 1.00 0.00 C ATOM 49 O GLU A 28 -1.209 -11.981 3.433 1.00 0.00 O ATOM 50 CB GLU A 28 -0.899 -12.242 6.329 1.00 0.00 C ATOM 51 CG GLU A 28 -0.908 -10.725 6.561 1.00 0.00 C ATOM 52 CD GLU A 28 0.239 -10.306 7.500 1.00 0.00 C ATOM 53 OE1 GLU A 28 1.408 -10.232 7.047 1.00 0.00 O ATOM 54 OE2 GLU A 28 -0.017 -10.043 8.701 1.00 0.00 O ATOM 0 H GLU A 28 -1.225 -14.602 5.522 1.00 0.00 H new ATOM 0 HA GLU A 28 -3.012 -12.347 6.081 1.00 0.00 H new ATOM 0 HB2 GLU A 28 -0.857 -12.754 7.290 1.00 0.00 H new ATOM 0 HB3 GLU A 28 0.002 -12.518 5.781 1.00 0.00 H new ATOM 0 HG2 GLU A 28 -0.810 -10.207 5.607 1.00 0.00 H new ATOM 0 HG3 GLU A 28 -1.864 -10.424 6.991 1.00 0.00 H new ATOM 61 N ASN A 29 -3.445 -11.858 3.668 1.00 0.00 N ATOM 62 CA ASN A 29 -3.760 -11.373 2.320 1.00 0.00 C ATOM 63 C ASN A 29 -4.635 -10.105 2.398 1.00 0.00 C ATOM 64 O ASN A 29 -5.849 -10.143 2.185 1.00 0.00 O ATOM 65 CB ASN A 29 -4.368 -12.532 1.499 1.00 0.00 C ATOM 66 CG ASN A 29 -4.486 -12.230 0.008 1.00 0.00 C ATOM 67 OD1 ASN A 29 -4.517 -11.092 -0.443 1.00 0.00 O ATOM 68 ND2 ASN A 29 -4.527 -13.249 -0.823 1.00 0.00 N ATOM 0 H ASN A 29 -4.275 -11.962 4.251 1.00 0.00 H new ATOM 0 HA ASN A 29 -2.860 -11.061 1.791 1.00 0.00 H new ATOM 0 HB2 ASN A 29 -3.753 -13.422 1.633 1.00 0.00 H new ATOM 0 HB3 ASN A 29 -5.357 -12.765 1.893 1.00 0.00 H new ATOM 0 HD21 ASN A 29 -4.584 -13.085 -1.828 1.00 0.00 H new ATOM 0 HD22 ASN A 29 -4.502 -14.203 -0.462 1.00 0.00 H new ATOM 75 N ILE A 30 -4.015 -8.983 2.779 1.00 0.00 N ATOM 76 CA ILE A 30 -4.633 -7.643 2.805 1.00 0.00 C ATOM 77 C ILE A 30 -4.884 -7.135 1.373 1.00 0.00 C ATOM 78 O ILE A 30 -4.058 -7.348 0.479 1.00 0.00 O ATOM 79 CB ILE A 30 -3.739 -6.681 3.627 1.00 0.00 C ATOM 80 CG1 ILE A 30 -3.781 -7.075 5.125 1.00 0.00 C ATOM 81 CG2 ILE A 30 -4.157 -5.208 3.458 1.00 0.00 C ATOM 82 CD1 ILE A 30 -2.631 -6.505 5.963 1.00 0.00 C ATOM 0 H ILE A 30 -3.043 -8.976 3.087 1.00 0.00 H new ATOM 0 HA ILE A 30 -5.607 -7.693 3.292 1.00 0.00 H new ATOM 0 HB ILE A 30 -2.722 -6.775 3.248 1.00 0.00 H new ATOM 0 HG12 ILE A 30 -4.726 -6.738 5.550 1.00 0.00 H new ATOM 0 HG13 ILE A 30 -3.767 -8.162 5.203 1.00 0.00 H new ATOM 0 HG21 ILE A 30 -3.501 -4.573 4.053 1.00 0.00 H new ATOM 0 HG22 ILE A 30 -4.080 -4.926 2.408 1.00 0.00 H new ATOM 0 HG23 ILE A 30 -5.186 -5.081 3.793 1.00 0.00 H new ATOM 0 HD11 ILE A 30 -2.739 -6.830 6.998 1.00 0.00 H new ATOM 0 HD12 ILE A 30 -1.680 -6.863 5.567 1.00 0.00 H new ATOM 0 HD13 ILE A 30 -2.655 -5.416 5.921 1.00 0.00 H new ATOM 94 N HIS A 31 -6.016 -6.445 1.162 1.00 0.00 N ATOM 95 CA HIS A 31 -6.472 -5.952 -0.150 1.00 0.00 C ATOM 96 C HIS A 31 -7.151 -4.570 -0.075 1.00 0.00 C ATOM 97 O HIS A 31 -8.378 -4.458 -0.021 1.00 0.00 O ATOM 98 CB HIS A 31 -7.334 -7.031 -0.847 1.00 0.00 C ATOM 99 CG HIS A 31 -8.539 -7.512 -0.065 1.00 0.00 C ATOM 100 ND1 HIS A 31 -9.804 -6.951 -0.079 1.00 0.00 N ATOM 101 CD2 HIS A 31 -8.575 -8.584 0.781 1.00 0.00 C ATOM 102 CE1 HIS A 31 -10.591 -7.659 0.757 1.00 0.00 C ATOM 103 NE2 HIS A 31 -9.861 -8.660 1.291 1.00 0.00 N ATOM 0 H HIS A 31 -6.657 -6.208 1.919 1.00 0.00 H new ATOM 0 HA HIS A 31 -5.594 -5.779 -0.773 1.00 0.00 H new ATOM 0 HB2 HIS A 31 -7.678 -6.634 -1.802 1.00 0.00 H new ATOM 0 HB3 HIS A 31 -6.700 -7.890 -1.068 1.00 0.00 H new ATOM 0 HD2 HIS A 31 -7.755 -9.248 1.010 1.00 0.00 H new ATOM 0 HE1 HIS A 31 -11.632 -7.458 0.964 1.00 0.00 H new ATOM 0 HE2 HIS A 31 -10.199 -9.355 1.957 1.00 0.00 H new ATOM 112 N PHE A 32 -6.359 -3.497 -0.060 1.00 0.00 N ATOM 113 CA PHE A 32 -6.875 -2.122 -0.133 1.00 0.00 C ATOM 114 C PHE A 32 -7.419 -1.791 -1.537 1.00 0.00 C ATOM 115 O PHE A 32 -6.765 -2.065 -2.544 1.00 0.00 O ATOM 116 CB PHE A 32 -5.768 -1.132 0.258 1.00 0.00 C ATOM 117 CG PHE A 32 -5.405 -1.135 1.727 1.00 0.00 C ATOM 118 CD1 PHE A 32 -6.287 -0.557 2.659 1.00 0.00 C ATOM 119 CD2 PHE A 32 -4.185 -1.690 2.162 1.00 0.00 C ATOM 120 CE1 PHE A 32 -5.962 -0.552 4.026 1.00 0.00 C ATOM 121 CE2 PHE A 32 -3.854 -1.672 3.529 1.00 0.00 C ATOM 122 CZ PHE A 32 -4.748 -1.113 4.461 1.00 0.00 C ATOM 0 H PHE A 32 -5.342 -3.552 0.003 1.00 0.00 H new ATOM 0 HA PHE A 32 -7.705 -2.035 0.568 1.00 0.00 H new ATOM 0 HB2 PHE A 32 -4.874 -1.359 -0.323 1.00 0.00 H new ATOM 0 HB3 PHE A 32 -6.083 -0.127 -0.022 1.00 0.00 H new ATOM 0 HD1 PHE A 32 -7.214 -0.117 2.323 1.00 0.00 H new ATOM 0 HD2 PHE A 32 -3.505 -2.129 1.447 1.00 0.00 H new ATOM 0 HE1 PHE A 32 -6.644 -0.118 4.742 1.00 0.00 H new ATOM 0 HE2 PHE A 32 -2.914 -2.087 3.863 1.00 0.00 H new ATOM 0 HZ PHE A 32 -4.501 -1.115 5.512 1.00 0.00 H new ATOM 132 N SER A 33 -8.599 -1.162 -1.610 1.00 0.00 N ATOM 133 CA SER A 33 -9.158 -0.631 -2.869 1.00 0.00 C ATOM 134 C SER A 33 -8.371 0.588 -3.388 1.00 0.00 C ATOM 135 O SER A 33 -8.230 0.774 -4.601 1.00 0.00 O ATOM 136 CB SER A 33 -10.634 -0.264 -2.657 1.00 0.00 C ATOM 137 OG SER A 33 -11.280 0.048 -3.883 1.00 0.00 O ATOM 0 H SER A 33 -9.197 -1.005 -0.799 1.00 0.00 H new ATOM 0 HA SER A 33 -9.075 -1.409 -3.628 1.00 0.00 H new ATOM 0 HB2 SER A 33 -11.150 -1.095 -2.175 1.00 0.00 H new ATOM 0 HB3 SER A 33 -10.703 0.589 -1.982 1.00 0.00 H new ATOM 0 HG SER A 33 -12.218 0.275 -3.710 1.00 0.00 H new ATOM 143 N SER A 34 -7.811 1.398 -2.479 1.00 0.00 N ATOM 144 CA SER A 34 -6.983 2.577 -2.781 1.00 0.00 C ATOM 145 C SER A 34 -6.100 2.991 -1.593 1.00 0.00 C ATOM 146 O SER A 34 -6.383 2.652 -0.440 1.00 0.00 O ATOM 147 CB SER A 34 -7.885 3.761 -3.170 1.00 0.00 C ATOM 148 OG SER A 34 -8.656 4.209 -2.060 1.00 0.00 O ATOM 0 H SER A 34 -7.925 1.246 -1.477 1.00 0.00 H new ATOM 0 HA SER A 34 -6.328 2.305 -3.609 1.00 0.00 H new ATOM 0 HB2 SER A 34 -7.272 4.581 -3.544 1.00 0.00 H new ATOM 0 HB3 SER A 34 -8.550 3.464 -3.981 1.00 0.00 H new ATOM 0 HG SER A 34 -9.218 4.963 -2.335 1.00 0.00 H new ATOM 154 N CYS A 35 -5.057 3.791 -1.853 1.00 0.00 N ATOM 155 CA CYS A 35 -4.273 4.445 -0.795 1.00 0.00 C ATOM 156 C CYS A 35 -5.080 5.430 0.069 1.00 0.00 C ATOM 157 O CYS A 35 -4.678 5.692 1.201 1.00 0.00 O ATOM 158 CB CYS A 35 -3.047 5.157 -1.382 1.00 0.00 C ATOM 159 SG CYS A 35 -1.587 4.105 -1.580 1.00 0.00 S ATOM 0 H CYS A 35 -4.734 4.003 -2.797 1.00 0.00 H new ATOM 0 HA CYS A 35 -3.957 3.638 -0.134 1.00 0.00 H new ATOM 0 HB2 CYS A 35 -3.315 5.571 -2.354 1.00 0.00 H new ATOM 0 HB3 CYS A 35 -2.788 5.997 -0.738 1.00 0.00 H new ATOM 164 N LYS A 36 -6.221 5.958 -0.403 1.00 0.00 N ATOM 165 CA LYS A 36 -7.098 6.828 0.404 1.00 0.00 C ATOM 166 C LYS A 36 -7.613 6.115 1.661 1.00 0.00 C ATOM 167 O LYS A 36 -7.612 6.690 2.750 1.00 0.00 O ATOM 168 CB LYS A 36 -8.255 7.347 -0.467 1.00 0.00 C ATOM 169 CG LYS A 36 -8.870 8.624 0.129 1.00 0.00 C ATOM 170 CD LYS A 36 -10.268 8.927 -0.431 1.00 0.00 C ATOM 171 CE LYS A 36 -10.325 9.147 -1.951 1.00 0.00 C ATOM 172 NZ LYS A 36 -9.758 10.461 -2.356 1.00 0.00 N ATOM 0 H LYS A 36 -6.562 5.796 -1.350 1.00 0.00 H new ATOM 0 HA LYS A 36 -6.513 7.679 0.753 1.00 0.00 H new ATOM 0 HB2 LYS A 36 -7.892 7.551 -1.474 1.00 0.00 H new ATOM 0 HB3 LYS A 36 -9.022 6.577 -0.554 1.00 0.00 H new ATOM 0 HG2 LYS A 36 -8.932 8.521 1.212 1.00 0.00 H new ATOM 0 HG3 LYS A 36 -8.211 9.468 -0.074 1.00 0.00 H new ATOM 0 HD2 LYS A 36 -10.933 8.103 -0.173 1.00 0.00 H new ATOM 0 HD3 LYS A 36 -10.657 9.817 0.065 1.00 0.00 H new ATOM 0 HE2 LYS A 36 -9.777 8.348 -2.452 1.00 0.00 H new ATOM 0 HE3 LYS A 36 -11.360 9.082 -2.286 1.00 0.00 H new ATOM 0 HZ1 LYS A 36 -9.819 10.562 -3.389 1.00 0.00 H new ATOM 0 HZ2 LYS A 36 -10.296 11.226 -1.901 1.00 0.00 H new ATOM 0 HZ3 LYS A 36 -8.762 10.515 -2.061 1.00 0.00 H new ATOM 186 N GLU A 37 -7.986 4.842 1.526 1.00 0.00 N ATOM 187 CA GLU A 37 -8.411 3.994 2.647 1.00 0.00 C ATOM 188 C GLU A 37 -7.234 3.657 3.581 1.00 0.00 C ATOM 189 O GLU A 37 -7.374 3.676 4.805 1.00 0.00 O ATOM 190 CB GLU A 37 -9.050 2.716 2.074 1.00 0.00 C ATOM 191 CG GLU A 37 -9.769 1.855 3.122 1.00 0.00 C ATOM 192 CD GLU A 37 -10.976 2.578 3.755 1.00 0.00 C ATOM 193 OE1 GLU A 37 -11.945 2.908 3.028 1.00 0.00 O ATOM 194 OE2 GLU A 37 -10.972 2.813 4.987 1.00 0.00 O ATOM 0 H GLU A 37 -8.003 4.362 0.626 1.00 0.00 H new ATOM 0 HA GLU A 37 -9.141 4.533 3.251 1.00 0.00 H new ATOM 0 HB2 GLU A 37 -9.762 2.995 1.297 1.00 0.00 H new ATOM 0 HB3 GLU A 37 -8.275 2.117 1.596 1.00 0.00 H new ATOM 0 HG2 GLU A 37 -10.108 0.929 2.656 1.00 0.00 H new ATOM 0 HG3 GLU A 37 -9.064 1.578 3.906 1.00 0.00 H new ATOM 201 N ALA A 38 -6.051 3.406 3.014 1.00 0.00 N ATOM 202 CA ALA A 38 -4.823 3.161 3.768 1.00 0.00 C ATOM 203 C ALA A 38 -4.405 4.388 4.614 1.00 0.00 C ATOM 204 O ALA A 38 -4.198 4.267 5.825 1.00 0.00 O ATOM 205 CB ALA A 38 -3.750 2.730 2.760 1.00 0.00 C ATOM 0 H ALA A 38 -5.920 3.367 2.003 1.00 0.00 H new ATOM 0 HA ALA A 38 -4.974 2.367 4.500 1.00 0.00 H new ATOM 0 HB1 ALA A 38 -2.814 2.537 3.285 1.00 0.00 H new ATOM 0 HB2 ALA A 38 -4.074 1.823 2.250 1.00 0.00 H new ATOM 0 HB3 ALA A 38 -3.598 3.524 2.028 1.00 0.00 H new ATOM 211 N TRP A 39 -4.373 5.589 4.020 1.00 0.00 N ATOM 212 CA TRP A 39 -4.081 6.851 4.716 1.00 0.00 C ATOM 213 C TRP A 39 -5.066 7.161 5.853 1.00 0.00 C ATOM 214 O TRP A 39 -4.638 7.622 6.913 1.00 0.00 O ATOM 215 CB TRP A 39 -4.050 8.019 3.713 1.00 0.00 C ATOM 216 CG TRP A 39 -2.813 8.164 2.873 1.00 0.00 C ATOM 217 CD1 TRP A 39 -1.541 8.055 3.323 1.00 0.00 C ATOM 218 CD2 TRP A 39 -2.701 8.492 1.450 1.00 0.00 C ATOM 219 NE1 TRP A 39 -0.660 8.279 2.286 1.00 0.00 N ATOM 220 CE2 TRP A 39 -1.316 8.552 1.108 1.00 0.00 C ATOM 221 CE3 TRP A 39 -3.622 8.761 0.414 1.00 0.00 C ATOM 222 CZ2 TRP A 39 -0.867 8.834 -0.190 1.00 0.00 C ATOM 223 CZ3 TRP A 39 -3.186 9.026 -0.900 1.00 0.00 C ATOM 224 CH2 TRP A 39 -1.812 9.059 -1.205 1.00 0.00 C ATOM 0 H TRP A 39 -4.553 5.713 3.024 1.00 0.00 H new ATOM 0 HA TRP A 39 -3.100 6.729 5.176 1.00 0.00 H new ATOM 0 HB2 TRP A 39 -4.904 7.913 3.043 1.00 0.00 H new ATOM 0 HB3 TRP A 39 -4.193 8.946 4.268 1.00 0.00 H new ATOM 0 HD1 TRP A 39 -1.259 7.827 4.340 1.00 0.00 H new ATOM 0 HE1 TRP A 39 0.355 8.246 2.381 1.00 0.00 H new ATOM 0 HE3 TRP A 39 -4.680 8.764 0.632 1.00 0.00 H new ATOM 0 HZ2 TRP A 39 0.190 8.878 -0.406 1.00 0.00 H new ATOM 0 HZ3 TRP A 39 -3.912 9.205 -1.679 1.00 0.00 H new ATOM 0 HH2 TRP A 39 -1.486 9.257 -2.215 1.00 0.00 H new ATOM 235 N ALA A 40 -6.359 6.856 5.689 1.00 0.00 N ATOM 236 CA ALA A 40 -7.366 6.995 6.750 1.00 0.00 C ATOM 237 C ALA A 40 -7.114 6.087 7.981 1.00 0.00 C ATOM 238 O ALA A 40 -7.611 6.375 9.072 1.00 0.00 O ATOM 239 CB ALA A 40 -8.752 6.750 6.146 1.00 0.00 C ATOM 0 H ALA A 40 -6.739 6.503 4.811 1.00 0.00 H new ATOM 0 HA ALA A 40 -7.297 8.011 7.140 1.00 0.00 H new ATOM 0 HB1 ALA A 40 -9.510 6.850 6.923 1.00 0.00 H new ATOM 0 HB2 ALA A 40 -8.940 7.480 5.359 1.00 0.00 H new ATOM 0 HB3 ALA A 40 -8.793 5.745 5.726 1.00 0.00 H new ATOM 245 N ASN A 41 -6.304 5.032 7.828 1.00 0.00 N ATOM 246 CA ASN A 41 -5.834 4.149 8.902 1.00 0.00 C ATOM 247 C ASN A 41 -4.386 4.464 9.353 1.00 0.00 C ATOM 248 O ASN A 41 -3.831 3.755 10.197 1.00 0.00 O ATOM 249 CB ASN A 41 -6.000 2.691 8.431 1.00 0.00 C ATOM 250 CG ASN A 41 -7.462 2.278 8.375 1.00 0.00 C ATOM 251 OD1 ASN A 41 -8.036 1.820 9.354 1.00 0.00 O ATOM 252 ND2 ASN A 41 -8.120 2.435 7.249 1.00 0.00 N ATOM 0 H ASN A 41 -5.943 4.759 6.914 1.00 0.00 H new ATOM 0 HA ASN A 41 -6.439 4.317 9.793 1.00 0.00 H new ATOM 0 HB2 ASN A 41 -5.552 2.575 7.444 1.00 0.00 H new ATOM 0 HB3 ASN A 41 -5.461 2.027 9.107 1.00 0.00 H new ATOM 0 HD21 ASN A 41 -9.105 2.176 7.193 1.00 0.00 H new ATOM 0 HD22 ASN A 41 -7.646 2.816 6.430 1.00 0.00 H new ATOM 259 N GLY A 42 -3.759 5.515 8.805 1.00 0.00 N ATOM 260 CA GLY A 42 -2.395 5.951 9.131 1.00 0.00 C ATOM 261 C GLY A 42 -1.279 5.207 8.381 1.00 0.00 C ATOM 262 O GLY A 42 -0.101 5.419 8.679 1.00 0.00 O ATOM 0 H GLY A 42 -4.203 6.104 8.100 1.00 0.00 H new ATOM 0 HA2 GLY A 42 -2.309 7.016 8.916 1.00 0.00 H new ATOM 0 HA3 GLY A 42 -2.237 5.828 10.202 1.00 0.00 H new ATOM 266 N TYR A 43 -1.621 4.337 7.423 1.00 0.00 N ATOM 267 CA TYR A 43 -0.654 3.568 6.631 1.00 0.00 C ATOM 268 C TYR A 43 0.043 4.510 5.635 1.00 0.00 C ATOM 269 O TYR A 43 -0.614 5.111 4.782 1.00 0.00 O ATOM 270 CB TYR A 43 -1.342 2.413 5.877 1.00 0.00 C ATOM 271 CG TYR A 43 -1.814 1.197 6.671 1.00 0.00 C ATOM 272 CD1 TYR A 43 -2.549 1.329 7.869 1.00 0.00 C ATOM 273 CD2 TYR A 43 -1.585 -0.095 6.148 1.00 0.00 C ATOM 274 CE1 TYR A 43 -3.043 0.193 8.537 1.00 0.00 C ATOM 275 CE2 TYR A 43 -2.089 -1.235 6.809 1.00 0.00 C ATOM 276 CZ TYR A 43 -2.823 -1.093 8.005 1.00 0.00 C ATOM 277 OH TYR A 43 -3.336 -2.185 8.637 1.00 0.00 O ATOM 0 H TYR A 43 -2.591 4.145 7.173 1.00 0.00 H new ATOM 0 HA TYR A 43 0.082 3.131 7.305 1.00 0.00 H new ATOM 0 HB2 TYR A 43 -2.208 2.826 5.359 1.00 0.00 H new ATOM 0 HB3 TYR A 43 -0.651 2.060 5.112 1.00 0.00 H new ATOM 0 HD1 TYR A 43 -2.734 2.312 8.277 1.00 0.00 H new ATOM 0 HD2 TYR A 43 -1.020 -0.211 5.235 1.00 0.00 H new ATOM 0 HE1 TYR A 43 -3.592 0.307 9.460 1.00 0.00 H new ATOM 0 HE2 TYR A 43 -1.912 -2.218 6.398 1.00 0.00 H new ATOM 0 HH TYR A 43 -3.094 -2.994 8.140 1.00 0.00 H new ATOM 287 N SER A 44 1.364 4.656 5.758 1.00 0.00 N ATOM 288 CA SER A 44 2.186 5.546 4.928 1.00 0.00 C ATOM 289 C SER A 44 3.646 5.091 4.867 1.00 0.00 C ATOM 290 O SER A 44 4.099 4.298 5.700 1.00 0.00 O ATOM 291 CB SER A 44 2.105 6.991 5.444 1.00 0.00 C ATOM 292 OG SER A 44 2.517 7.088 6.802 1.00 0.00 O ATOM 0 H SER A 44 1.908 4.147 6.455 1.00 0.00 H new ATOM 0 HA SER A 44 1.785 5.502 3.916 1.00 0.00 H new ATOM 0 HB2 SER A 44 2.732 7.634 4.826 1.00 0.00 H new ATOM 0 HB3 SER A 44 1.082 7.355 5.347 1.00 0.00 H new ATOM 0 HG SER A 44 2.166 7.916 7.192 1.00 0.00 H new ATOM 298 N ASP A 45 4.389 5.596 3.874 1.00 0.00 N ATOM 299 CA ASP A 45 5.799 5.261 3.604 1.00 0.00 C ATOM 300 C ASP A 45 6.061 3.732 3.581 1.00 0.00 C ATOM 301 O ASP A 45 7.069 3.239 4.095 1.00 0.00 O ATOM 302 CB ASP A 45 6.725 6.041 4.561 1.00 0.00 C ATOM 303 CG ASP A 45 6.504 7.570 4.545 1.00 0.00 C ATOM 304 OD1 ASP A 45 6.122 8.145 3.492 1.00 0.00 O ATOM 305 OD2 ASP A 45 6.737 8.205 5.601 1.00 0.00 O ATOM 0 H ASP A 45 4.014 6.274 3.211 1.00 0.00 H new ATOM 0 HA ASP A 45 6.040 5.586 2.592 1.00 0.00 H new ATOM 0 HB2 ASP A 45 6.574 5.673 5.576 1.00 0.00 H new ATOM 0 HB3 ASP A 45 7.762 5.832 4.297 1.00 0.00 H new ATOM 310 N ILE A 46 5.112 2.976 3.012 1.00 0.00 N ATOM 311 CA ILE A 46 5.107 1.505 2.943 1.00 0.00 C ATOM 312 C ILE A 46 6.380 1.006 2.237 1.00 0.00 C ATOM 313 O ILE A 46 6.661 1.402 1.102 1.00 0.00 O ATOM 314 CB ILE A 46 3.835 1.027 2.199 1.00 0.00 C ATOM 315 CG1 ILE A 46 2.520 1.448 2.903 1.00 0.00 C ATOM 316 CG2 ILE A 46 3.809 -0.496 1.943 1.00 0.00 C ATOM 317 CD1 ILE A 46 1.282 1.301 2.008 1.00 0.00 C ATOM 0 H ILE A 46 4.292 3.388 2.568 1.00 0.00 H new ATOM 0 HA ILE A 46 5.096 1.091 3.951 1.00 0.00 H new ATOM 0 HB ILE A 46 3.890 1.535 1.236 1.00 0.00 H new ATOM 0 HG12 ILE A 46 2.386 0.843 3.800 1.00 0.00 H new ATOM 0 HG13 ILE A 46 2.605 2.485 3.227 1.00 0.00 H new ATOM 0 HG21 ILE A 46 2.891 -0.761 1.419 1.00 0.00 H new ATOM 0 HG22 ILE A 46 4.669 -0.777 1.335 1.00 0.00 H new ATOM 0 HG23 ILE A 46 3.849 -1.026 2.895 1.00 0.00 H new ATOM 0 HD11 ILE A 46 0.395 1.612 2.560 1.00 0.00 H new ATOM 0 HD12 ILE A 46 1.396 1.927 1.123 1.00 0.00 H new ATOM 0 HD13 ILE A 46 1.174 0.260 1.704 1.00 0.00 H new ATOM 329 N HIS A 47 7.122 0.105 2.892 1.00 0.00 N ATOM 330 CA HIS A 47 8.304 -0.592 2.350 1.00 0.00 C ATOM 331 C HIS A 47 7.981 -2.047 1.973 1.00 0.00 C ATOM 332 O HIS A 47 6.916 -2.570 2.302 1.00 0.00 O ATOM 333 CB HIS A 47 9.449 -0.525 3.385 1.00 0.00 C ATOM 334 CG HIS A 47 10.111 0.826 3.552 1.00 0.00 C ATOM 335 ND1 HIS A 47 11.149 1.098 4.427 1.00 0.00 N ATOM 336 CD2 HIS A 47 9.856 1.975 2.850 1.00 0.00 C ATOM 337 CE1 HIS A 47 11.515 2.385 4.262 1.00 0.00 C ATOM 338 NE2 HIS A 47 10.738 2.939 3.308 1.00 0.00 N ATOM 0 H HIS A 47 6.911 -0.172 3.851 1.00 0.00 H new ATOM 0 HA HIS A 47 8.617 -0.093 1.433 1.00 0.00 H new ATOM 0 HB2 HIS A 47 9.057 -0.838 4.353 1.00 0.00 H new ATOM 0 HB3 HIS A 47 10.212 -1.249 3.101 1.00 0.00 H new ATOM 0 HD2 HIS A 47 9.107 2.104 2.083 1.00 0.00 H new ATOM 0 HE1 HIS A 47 12.301 2.890 4.804 1.00 0.00 H new ATOM 0 HE2 HIS A 47 10.791 3.903 2.980 1.00 0.00 H new ATOM 347 N GLU A 48 8.910 -2.714 1.290 1.00 0.00 N ATOM 348 CA GLU A 48 8.796 -4.123 0.888 1.00 0.00 C ATOM 349 C GLU A 48 8.394 -5.040 2.060 1.00 0.00 C ATOM 350 O GLU A 48 9.021 -5.027 3.124 1.00 0.00 O ATOM 351 CB GLU A 48 10.134 -4.561 0.269 1.00 0.00 C ATOM 352 CG GLU A 48 10.088 -5.984 -0.307 1.00 0.00 C ATOM 353 CD GLU A 48 11.402 -6.415 -0.997 1.00 0.00 C ATOM 354 OE1 GLU A 48 12.462 -5.766 -0.820 1.00 0.00 O ATOM 355 OE2 GLU A 48 11.389 -7.448 -1.712 1.00 0.00 O ATOM 0 H GLU A 48 9.785 -2.283 0.992 1.00 0.00 H new ATOM 0 HA GLU A 48 7.996 -4.215 0.153 1.00 0.00 H new ATOM 0 HB2 GLU A 48 10.409 -3.863 -0.522 1.00 0.00 H new ATOM 0 HB3 GLU A 48 10.915 -4.506 1.028 1.00 0.00 H new ATOM 0 HG2 GLU A 48 9.862 -6.685 0.497 1.00 0.00 H new ATOM 0 HG3 GLU A 48 9.271 -6.050 -1.026 1.00 0.00 H new ATOM 362 N GLY A 49 7.333 -5.829 1.863 1.00 0.00 N ATOM 363 CA GLY A 49 6.784 -6.767 2.851 1.00 0.00 C ATOM 364 C GLY A 49 5.558 -6.234 3.607 1.00 0.00 C ATOM 365 O GLY A 49 4.729 -7.027 4.058 1.00 0.00 O ATOM 0 H GLY A 49 6.815 -5.834 0.984 1.00 0.00 H new ATOM 0 HA2 GLY A 49 6.511 -7.693 2.345 1.00 0.00 H new ATOM 0 HA3 GLY A 49 7.563 -7.015 3.572 1.00 0.00 H new ATOM 369 N GLU A 50 5.397 -4.910 3.720 1.00 0.00 N ATOM 370 CA GLU A 50 4.171 -4.286 4.239 1.00 0.00 C ATOM 371 C GLU A 50 3.037 -4.297 3.188 1.00 0.00 C ATOM 372 O GLU A 50 3.302 -4.293 1.979 1.00 0.00 O ATOM 373 CB GLU A 50 4.459 -2.845 4.703 1.00 0.00 C ATOM 374 CG GLU A 50 5.218 -2.763 6.033 1.00 0.00 C ATOM 375 CD GLU A 50 4.340 -3.194 7.227 1.00 0.00 C ATOM 376 OE1 GLU A 50 3.588 -2.348 7.769 1.00 0.00 O ATOM 377 OE2 GLU A 50 4.397 -4.379 7.634 1.00 0.00 O ATOM 0 H GLU A 50 6.116 -4.237 3.453 1.00 0.00 H new ATOM 0 HA GLU A 50 3.836 -4.874 5.093 1.00 0.00 H new ATOM 0 HB2 GLU A 50 5.037 -2.334 3.933 1.00 0.00 H new ATOM 0 HB3 GLU A 50 3.515 -2.309 4.801 1.00 0.00 H new ATOM 0 HG2 GLU A 50 6.103 -3.398 5.985 1.00 0.00 H new ATOM 0 HG3 GLU A 50 5.567 -1.742 6.189 1.00 0.00 H new ATOM 384 N PRO A 51 1.761 -4.292 3.621 1.00 0.00 N ATOM 385 CA PRO A 51 0.610 -4.369 2.724 1.00 0.00 C ATOM 386 C PRO A 51 0.463 -3.108 1.867 1.00 0.00 C ATOM 387 O PRO A 51 0.466 -1.990 2.381 1.00 0.00 O ATOM 388 CB PRO A 51 -0.600 -4.566 3.637 1.00 0.00 C ATOM 389 CG PRO A 51 -0.167 -3.913 4.948 1.00 0.00 C ATOM 390 CD PRO A 51 1.318 -4.245 5.009 1.00 0.00 C ATOM 0 HA PRO A 51 0.719 -5.186 2.011 1.00 0.00 H new ATOM 0 HB2 PRO A 51 -1.493 -4.092 3.228 1.00 0.00 H new ATOM 0 HB3 PRO A 51 -0.833 -5.622 3.772 1.00 0.00 H new ATOM 0 HG2 PRO A 51 -0.342 -2.837 4.942 1.00 0.00 H new ATOM 0 HG3 PRO A 51 -0.709 -4.320 5.802 1.00 0.00 H new ATOM 0 HD2 PRO A 51 1.867 -3.489 5.571 1.00 0.00 H new ATOM 0 HD3 PRO A 51 1.487 -5.199 5.508 1.00 0.00 H new ATOM 398 N GLY A 52 0.304 -3.296 0.555 1.00 0.00 N ATOM 399 CA GLY A 52 0.098 -2.219 -0.419 1.00 0.00 C ATOM 400 C GLY A 52 1.358 -1.815 -1.196 1.00 0.00 C ATOM 401 O GLY A 52 1.257 -1.032 -2.137 1.00 0.00 O ATOM 0 H GLY A 52 0.315 -4.223 0.129 1.00 0.00 H new ATOM 0 HA2 GLY A 52 -0.668 -2.530 -1.130 1.00 0.00 H new ATOM 0 HA3 GLY A 52 -0.288 -1.343 0.103 1.00 0.00 H new ATOM 405 N TYR A 53 2.536 -2.363 -0.864 1.00 0.00 N ATOM 406 CA TYR A 53 3.784 -2.190 -1.628 1.00 0.00 C ATOM 407 C TYR A 53 3.665 -2.639 -3.103 1.00 0.00 C ATOM 408 O TYR A 53 4.390 -2.159 -3.980 1.00 0.00 O ATOM 409 CB TYR A 53 4.868 -3.005 -0.902 1.00 0.00 C ATOM 410 CG TYR A 53 6.191 -3.146 -1.630 1.00 0.00 C ATOM 411 CD1 TYR A 53 6.463 -4.316 -2.371 1.00 0.00 C ATOM 412 CD2 TYR A 53 7.162 -2.130 -1.540 1.00 0.00 C ATOM 413 CE1 TYR A 53 7.709 -4.477 -3.005 1.00 0.00 C ATOM 414 CE2 TYR A 53 8.415 -2.299 -2.163 1.00 0.00 C ATOM 415 CZ TYR A 53 8.691 -3.470 -2.900 1.00 0.00 C ATOM 416 OH TYR A 53 9.900 -3.639 -3.502 1.00 0.00 O ATOM 0 H TYR A 53 2.652 -2.952 -0.039 1.00 0.00 H new ATOM 0 HA TYR A 53 4.032 -1.129 -1.669 1.00 0.00 H new ATOM 0 HB2 TYR A 53 5.056 -2.541 0.066 1.00 0.00 H new ATOM 0 HB3 TYR A 53 4.475 -4.003 -0.707 1.00 0.00 H new ATOM 0 HD1 TYR A 53 5.713 -5.089 -2.452 1.00 0.00 H new ATOM 0 HD2 TYR A 53 6.947 -1.223 -0.995 1.00 0.00 H new ATOM 0 HE1 TYR A 53 7.914 -5.373 -3.573 1.00 0.00 H new ATOM 0 HE2 TYR A 53 9.167 -1.529 -2.076 1.00 0.00 H new ATOM 0 HH TYR A 53 10.462 -2.853 -3.334 1.00 0.00 H new ATOM 426 N SER A 54 2.752 -3.575 -3.371 1.00 0.00 N ATOM 427 CA SER A 54 2.514 -4.190 -4.678 1.00 0.00 C ATOM 428 C SER A 54 1.987 -3.214 -5.740 1.00 0.00 C ATOM 429 O SER A 54 1.342 -2.200 -5.451 1.00 0.00 O ATOM 430 CB SER A 54 1.538 -5.362 -4.499 1.00 0.00 C ATOM 431 OG SER A 54 0.300 -4.909 -3.977 1.00 0.00 O ATOM 0 H SER A 54 2.130 -3.941 -2.650 1.00 0.00 H new ATOM 0 HA SER A 54 3.477 -4.535 -5.053 1.00 0.00 H new ATOM 0 HB2 SER A 54 1.375 -5.856 -5.457 1.00 0.00 H new ATOM 0 HB3 SER A 54 1.972 -6.103 -3.828 1.00 0.00 H new ATOM 0 HG SER A 54 -0.309 -5.670 -3.872 1.00 0.00 H new ATOM 437 N ALA A 55 2.195 -3.577 -7.012 1.00 0.00 N ATOM 438 CA ALA A 55 1.629 -2.878 -8.172 1.00 0.00 C ATOM 439 C ALA A 55 0.079 -2.840 -8.184 1.00 0.00 C ATOM 440 O ALA A 55 -0.517 -2.024 -8.893 1.00 0.00 O ATOM 441 CB ALA A 55 2.185 -3.529 -9.445 1.00 0.00 C ATOM 0 H ALA A 55 2.771 -4.379 -7.268 1.00 0.00 H new ATOM 0 HA ALA A 55 1.930 -1.832 -8.116 1.00 0.00 H new ATOM 0 HB1 ALA A 55 1.776 -3.024 -10.320 1.00 0.00 H new ATOM 0 HB2 ALA A 55 3.272 -3.445 -9.452 1.00 0.00 H new ATOM 0 HB3 ALA A 55 1.902 -4.581 -9.469 1.00 0.00 H new ATOM 447 N LYS A 56 -0.579 -3.693 -7.377 1.00 0.00 N ATOM 448 CA LYS A 56 -2.033 -3.687 -7.138 1.00 0.00 C ATOM 449 C LYS A 56 -2.534 -2.397 -6.469 1.00 0.00 C ATOM 450 O LYS A 56 -3.706 -2.054 -6.637 1.00 0.00 O ATOM 451 CB LYS A 56 -2.445 -4.897 -6.274 1.00 0.00 C ATOM 452 CG LYS A 56 -2.053 -6.282 -6.819 1.00 0.00 C ATOM 453 CD LYS A 56 -2.646 -6.572 -8.208 1.00 0.00 C ATOM 454 CE LYS A 56 -2.480 -8.041 -8.625 1.00 0.00 C ATOM 455 NZ LYS A 56 -1.058 -8.437 -8.806 1.00 0.00 N ATOM 0 H LYS A 56 -0.098 -4.428 -6.858 1.00 0.00 H new ATOM 0 HA LYS A 56 -2.498 -3.747 -8.122 1.00 0.00 H new ATOM 0 HB2 LYS A 56 -2.002 -4.779 -5.285 1.00 0.00 H new ATOM 0 HB3 LYS A 56 -3.527 -4.873 -6.144 1.00 0.00 H new ATOM 0 HG2 LYS A 56 -0.966 -6.351 -6.872 1.00 0.00 H new ATOM 0 HG3 LYS A 56 -2.387 -7.049 -6.120 1.00 0.00 H new ATOM 0 HD2 LYS A 56 -3.705 -6.316 -8.208 1.00 0.00 H new ATOM 0 HD3 LYS A 56 -2.163 -5.932 -8.946 1.00 0.00 H new ATOM 0 HE2 LYS A 56 -2.936 -8.681 -7.870 1.00 0.00 H new ATOM 0 HE3 LYS A 56 -3.020 -8.212 -9.556 1.00 0.00 H new ATOM 0 HZ1 LYS A 56 -1.009 -9.437 -9.087 1.00 0.00 H new ATOM 0 HZ2 LYS A 56 -0.625 -7.848 -9.546 1.00 0.00 H new ATOM 0 HZ3 LYS A 56 -0.544 -8.303 -7.912 1.00 0.00 H new ATOM 469 N LEU A 57 -1.667 -1.678 -5.746 1.00 0.00 N ATOM 470 CA LEU A 57 -1.984 -0.418 -5.063 1.00 0.00 C ATOM 471 C LEU A 57 -1.213 0.761 -5.664 1.00 0.00 C ATOM 472 O LEU A 57 -1.788 1.821 -5.914 1.00 0.00 O ATOM 473 CB LEU A 57 -1.617 -0.560 -3.570 1.00 0.00 C ATOM 474 CG LEU A 57 -2.778 -0.839 -2.609 1.00 0.00 C ATOM 475 CD1 LEU A 57 -3.836 0.268 -2.689 1.00 0.00 C ATOM 476 CD2 LEU A 57 -3.384 -2.217 -2.875 1.00 0.00 C ATOM 0 H LEU A 57 -0.697 -1.965 -5.616 1.00 0.00 H new ATOM 0 HA LEU A 57 -3.048 -0.217 -5.185 1.00 0.00 H new ATOM 0 HB2 LEU A 57 -0.890 -1.366 -3.472 1.00 0.00 H new ATOM 0 HB3 LEU A 57 -1.121 0.357 -3.251 1.00 0.00 H new ATOM 0 HG LEU A 57 -2.386 -0.842 -1.592 1.00 0.00 H new ATOM 0 HD11 LEU A 57 -4.648 0.045 -1.997 1.00 0.00 H new ATOM 0 HD12 LEU A 57 -3.384 1.223 -2.422 1.00 0.00 H new ATOM 0 HD13 LEU A 57 -4.229 0.323 -3.704 1.00 0.00 H new ATOM 0 HD21 LEU A 57 -4.206 -2.393 -2.181 1.00 0.00 H new ATOM 0 HD22 LEU A 57 -3.757 -2.259 -3.898 1.00 0.00 H new ATOM 0 HD23 LEU A 57 -2.621 -2.983 -2.736 1.00 0.00 H new ATOM 488 N ASP A 58 0.084 0.576 -5.899 1.00 0.00 N ATOM 489 CA ASP A 58 0.996 1.628 -6.333 1.00 0.00 C ATOM 490 C ASP A 58 1.127 1.632 -7.866 1.00 0.00 C ATOM 491 O ASP A 58 1.947 0.900 -8.423 1.00 0.00 O ATOM 492 CB ASP A 58 2.337 1.431 -5.606 1.00 0.00 C ATOM 493 CG ASP A 58 3.193 2.695 -5.670 1.00 0.00 C ATOM 494 OD1 ASP A 58 2.843 3.738 -5.073 1.00 0.00 O ATOM 495 OD2 ASP A 58 4.280 2.715 -6.281 1.00 0.00 O ATOM 0 H ASP A 58 0.539 -0.330 -5.790 1.00 0.00 H new ATOM 0 HA ASP A 58 0.610 2.613 -6.070 1.00 0.00 H new ATOM 0 HB2 ASP A 58 2.153 1.166 -4.565 1.00 0.00 H new ATOM 0 HB3 ASP A 58 2.879 0.599 -6.056 1.00 0.00 H new ATOM 500 N ARG A 59 0.297 2.426 -8.562 1.00 0.00 N ATOM 501 CA ARG A 59 0.259 2.504 -10.043 1.00 0.00 C ATOM 502 C ARG A 59 1.615 2.802 -10.697 1.00 0.00 C ATOM 503 O ARG A 59 1.893 2.335 -11.800 1.00 0.00 O ATOM 504 CB ARG A 59 -0.810 3.516 -10.502 1.00 0.00 C ATOM 505 CG ARG A 59 -0.502 4.978 -10.117 1.00 0.00 C ATOM 506 CD ARG A 59 -1.595 5.957 -10.561 1.00 0.00 C ATOM 507 NE ARG A 59 -1.654 6.102 -12.032 1.00 0.00 N ATOM 508 CZ ARG A 59 -2.334 7.015 -12.703 1.00 0.00 C ATOM 509 NH1 ARG A 59 -3.064 7.915 -12.104 1.00 0.00 N ATOM 510 NH2 ARG A 59 -2.291 7.046 -14.005 1.00 0.00 N ATOM 0 H ARG A 59 -0.379 3.043 -8.111 1.00 0.00 H new ATOM 0 HA ARG A 59 -0.011 1.505 -10.386 1.00 0.00 H new ATOM 0 HB2 ARG A 59 -0.914 3.451 -11.585 1.00 0.00 H new ATOM 0 HB3 ARG A 59 -1.771 3.233 -10.072 1.00 0.00 H new ATOM 0 HG2 ARG A 59 -0.379 5.045 -9.036 1.00 0.00 H new ATOM 0 HG3 ARG A 59 0.447 5.274 -10.565 1.00 0.00 H new ATOM 0 HD2 ARG A 59 -2.561 5.611 -10.193 1.00 0.00 H new ATOM 0 HD3 ARG A 59 -1.412 6.932 -10.109 1.00 0.00 H new ATOM 0 HE ARG A 59 -1.117 5.432 -12.582 1.00 0.00 H new ATOM 0 HH11 ARG A 59 -3.123 7.929 -11.086 1.00 0.00 H new ATOM 0 HH12 ARG A 59 -3.576 8.605 -12.654 1.00 0.00 H new ATOM 0 HH21 ARG A 59 -1.730 6.362 -14.513 1.00 0.00 H new ATOM 0 HH22 ARG A 59 -2.819 7.754 -14.516 1.00 0.00 H new ATOM 524 N ASP A 60 2.461 3.566 -10.005 1.00 0.00 N ATOM 525 CA ASP A 60 3.824 3.934 -10.407 1.00 0.00 C ATOM 526 C ASP A 60 4.885 2.858 -10.065 1.00 0.00 C ATOM 527 O ASP A 60 6.010 2.936 -10.561 1.00 0.00 O ATOM 528 CB ASP A 60 4.167 5.303 -9.784 1.00 0.00 C ATOM 529 CG ASP A 60 3.991 5.358 -8.253 1.00 0.00 C ATOM 530 OD1 ASP A 60 2.856 5.291 -7.734 1.00 0.00 O ATOM 531 OD2 ASP A 60 4.978 5.474 -7.493 1.00 0.00 O ATOM 0 H ASP A 60 2.203 3.966 -9.103 1.00 0.00 H new ATOM 0 HA ASP A 60 3.850 4.004 -11.494 1.00 0.00 H new ATOM 0 HB2 ASP A 60 5.199 5.554 -10.030 1.00 0.00 H new ATOM 0 HB3 ASP A 60 3.536 6.066 -10.239 1.00 0.00 H new ATOM 536 N HIS A 61 4.519 1.850 -9.257 1.00 0.00 N ATOM 537 CA HIS A 61 5.341 0.748 -8.717 1.00 0.00 C ATOM 538 C HIS A 61 6.816 1.116 -8.459 1.00 0.00 C ATOM 539 O HIS A 61 7.744 0.429 -8.895 1.00 0.00 O ATOM 540 CB HIS A 61 5.129 -0.523 -9.560 1.00 0.00 C ATOM 541 CG HIS A 61 5.623 -1.787 -8.889 1.00 0.00 C ATOM 542 ND1 HIS A 61 6.430 -2.754 -9.468 1.00 0.00 N ATOM 543 CD2 HIS A 61 5.375 -2.176 -7.598 1.00 0.00 C ATOM 544 CE1 HIS A 61 6.673 -3.706 -8.544 1.00 0.00 C ATOM 545 NE2 HIS A 61 6.043 -3.373 -7.398 1.00 0.00 N ATOM 0 H HIS A 61 3.554 1.776 -8.934 1.00 0.00 H new ATOM 0 HA HIS A 61 4.986 0.533 -7.709 1.00 0.00 H new ATOM 0 HB2 HIS A 61 4.067 -0.630 -9.779 1.00 0.00 H new ATOM 0 HB3 HIS A 61 5.641 -0.405 -10.515 1.00 0.00 H new ATOM 0 HD2 HIS A 61 4.772 -1.649 -6.873 1.00 0.00 H new ATOM 0 HE1 HIS A 61 7.274 -4.590 -8.696 1.00 0.00 H new ATOM 0 HE2 HIS A 61 6.056 -3.911 -6.532 1.00 0.00 H new ATOM 554 N ASP A 62 7.036 2.221 -7.744 1.00 0.00 N ATOM 555 CA ASP A 62 8.365 2.788 -7.439 1.00 0.00 C ATOM 556 C ASP A 62 9.005 2.219 -6.154 1.00 0.00 C ATOM 557 O ASP A 62 10.046 2.706 -5.703 1.00 0.00 O ATOM 558 CB ASP A 62 8.279 4.325 -7.391 1.00 0.00 C ATOM 559 CG ASP A 62 7.535 4.879 -6.165 1.00 0.00 C ATOM 560 OD1 ASP A 62 7.574 6.098 -5.896 1.00 0.00 O ATOM 561 OD2 ASP A 62 6.778 4.139 -5.497 1.00 0.00 O ATOM 0 H ASP A 62 6.274 2.769 -7.345 1.00 0.00 H new ATOM 0 HA ASP A 62 9.031 2.486 -8.247 1.00 0.00 H new ATOM 0 HB2 ASP A 62 9.289 4.734 -7.404 1.00 0.00 H new ATOM 0 HB3 ASP A 62 7.781 4.678 -8.294 1.00 0.00 H new ATOM 566 N GLY A 63 8.385 1.205 -5.540 1.00 0.00 N ATOM 567 CA GLY A 63 8.843 0.582 -4.292 1.00 0.00 C ATOM 568 C GLY A 63 8.456 1.347 -3.019 1.00 0.00 C ATOM 569 O GLY A 63 8.927 0.998 -1.935 1.00 0.00 O ATOM 0 H GLY A 63 7.531 0.785 -5.905 1.00 0.00 H new ATOM 0 HA2 GLY A 63 8.434 -0.427 -4.233 1.00 0.00 H new ATOM 0 HA3 GLY A 63 9.928 0.485 -4.326 1.00 0.00 H new ATOM 573 N VAL A 64 7.595 2.365 -3.126 1.00 0.00 N ATOM 574 CA VAL A 64 7.016 3.097 -1.986 1.00 0.00 C ATOM 575 C VAL A 64 5.533 3.298 -2.241 1.00 0.00 C ATOM 576 O VAL A 64 5.168 3.899 -3.253 1.00 0.00 O ATOM 577 CB VAL A 64 7.677 4.476 -1.764 1.00 0.00 C ATOM 578 CG1 VAL A 64 7.210 5.072 -0.428 1.00 0.00 C ATOM 579 CG2 VAL A 64 9.203 4.403 -1.752 1.00 0.00 C ATOM 0 H VAL A 64 7.271 2.714 -4.028 1.00 0.00 H new ATOM 0 HA VAL A 64 7.192 2.503 -1.089 1.00 0.00 H new ATOM 0 HB VAL A 64 7.373 5.105 -2.601 1.00 0.00 H new ATOM 0 HG11 VAL A 64 7.680 6.044 -0.279 1.00 0.00 H new ATOM 0 HG12 VAL A 64 6.127 5.191 -0.442 1.00 0.00 H new ATOM 0 HG13 VAL A 64 7.491 4.404 0.386 1.00 0.00 H new ATOM 0 HG21 VAL A 64 9.614 5.400 -1.593 1.00 0.00 H new ATOM 0 HG22 VAL A 64 9.529 3.743 -0.948 1.00 0.00 H new ATOM 0 HG23 VAL A 64 9.556 4.014 -2.707 1.00 0.00 H new ATOM 589 N ALA A 65 4.671 2.838 -1.335 1.00 0.00 N ATOM 590 CA ALA A 65 3.227 3.012 -1.480 1.00 0.00 C ATOM 591 C ALA A 65 2.644 3.917 -0.386 1.00 0.00 C ATOM 592 O ALA A 65 3.157 3.981 0.738 1.00 0.00 O ATOM 593 CB ALA A 65 2.554 1.638 -1.578 1.00 0.00 C ATOM 0 H ALA A 65 4.950 2.340 -0.490 1.00 0.00 H new ATOM 0 HA ALA A 65 3.017 3.541 -2.410 1.00 0.00 H new ATOM 0 HB1 ALA A 65 1.477 1.767 -1.686 1.00 0.00 H new ATOM 0 HB2 ALA A 65 2.944 1.103 -2.444 1.00 0.00 H new ATOM 0 HB3 ALA A 65 2.762 1.066 -0.674 1.00 0.00 H new ATOM 599 N CYS A 66 1.571 4.627 -0.742 1.00 0.00 N ATOM 600 CA CYS A 66 0.903 5.647 0.071 1.00 0.00 C ATOM 601 C CYS A 66 1.904 6.635 0.724 1.00 0.00 C ATOM 602 O CYS A 66 1.824 6.971 1.908 1.00 0.00 O ATOM 603 CB CYS A 66 -0.101 4.971 1.022 1.00 0.00 C ATOM 604 SG CYS A 66 -1.069 3.583 0.332 1.00 0.00 S ATOM 0 H CYS A 66 1.122 4.500 -1.649 1.00 0.00 H new ATOM 0 HA CYS A 66 0.311 6.303 -0.567 1.00 0.00 H new ATOM 0 HB2 CYS A 66 0.445 4.607 1.892 1.00 0.00 H new ATOM 0 HB3 CYS A 66 -0.798 5.730 1.378 1.00 0.00 H new ATOM 609 N GLU A 67 2.899 7.061 -0.058 1.00 0.00 N ATOM 610 CA GLU A 67 3.955 8.007 0.333 1.00 0.00 C ATOM 611 C GLU A 67 3.418 9.342 0.902 1.00 0.00 C ATOM 612 O GLU A 67 2.468 9.916 0.363 1.00 0.00 O ATOM 613 CB GLU A 67 4.910 8.249 -0.860 1.00 0.00 C ATOM 614 CG GLU A 67 4.275 8.487 -2.251 1.00 0.00 C ATOM 615 CD GLU A 67 4.186 7.214 -3.124 1.00 0.00 C ATOM 616 OE1 GLU A 67 3.364 6.310 -2.880 1.00 0.00 O ATOM 617 OE2 GLU A 67 4.930 7.054 -4.119 1.00 0.00 O ATOM 0 H GLU A 67 2.998 6.744 -1.023 1.00 0.00 H new ATOM 0 HA GLU A 67 4.504 7.546 1.154 1.00 0.00 H new ATOM 0 HB2 GLU A 67 5.532 9.112 -0.623 1.00 0.00 H new ATOM 0 HB3 GLU A 67 5.575 7.389 -0.937 1.00 0.00 H new ATOM 0 HG2 GLU A 67 3.273 8.895 -2.117 1.00 0.00 H new ATOM 0 HG3 GLU A 67 4.858 9.240 -2.782 1.00 0.00 H new ATOM 624 N LEU A 68 4.056 9.868 1.963 1.00 0.00 N ATOM 625 CA LEU A 68 3.740 11.184 2.559 1.00 0.00 C ATOM 626 C LEU A 68 4.952 12.132 2.655 1.00 0.00 C ATOM 627 O LEU A 68 4.770 13.351 2.591 1.00 0.00 O ATOM 628 CB LEU A 68 3.130 11.009 3.968 1.00 0.00 C ATOM 629 CG LEU A 68 1.651 10.583 4.031 1.00 0.00 C ATOM 630 CD1 LEU A 68 1.229 10.473 5.499 1.00 0.00 C ATOM 631 CD2 LEU A 68 0.710 11.593 3.365 1.00 0.00 C ATOM 0 H LEU A 68 4.818 9.385 2.440 1.00 0.00 H new ATOM 0 HA LEU A 68 3.022 11.645 1.881 1.00 0.00 H new ATOM 0 HB2 LEU A 68 3.721 10.268 4.506 1.00 0.00 H new ATOM 0 HB3 LEU A 68 3.236 11.952 4.505 1.00 0.00 H new ATOM 0 HG LEU A 68 1.573 9.634 3.500 1.00 0.00 H new ATOM 0 HD11 LEU A 68 0.183 10.172 5.555 1.00 0.00 H new ATOM 0 HD12 LEU A 68 1.848 9.729 6.001 1.00 0.00 H new ATOM 0 HD13 LEU A 68 1.355 11.439 5.987 1.00 0.00 H new ATOM 0 HD21 LEU A 68 -0.318 11.238 3.441 1.00 0.00 H new ATOM 0 HD22 LEU A 68 0.799 12.558 3.865 1.00 0.00 H new ATOM 0 HD23 LEU A 68 0.979 11.703 2.314 1.00 0.00 H new ATOM 643 N LYS A 69 6.177 11.608 2.798 1.00 0.00 N ATOM 644 CA LYS A 69 7.423 12.399 2.841 1.00 0.00 C ATOM 645 C LYS A 69 7.772 12.950 1.448 1.00 0.00 C ATOM 646 O LYS A 69 8.365 12.247 0.625 1.00 0.00 O ATOM 647 CB LYS A 69 8.571 11.554 3.431 1.00 0.00 C ATOM 648 CG LYS A 69 8.378 11.221 4.924 1.00 0.00 C ATOM 649 CD LYS A 69 8.614 12.385 5.906 1.00 0.00 C ATOM 650 CE LYS A 69 10.068 12.509 6.395 1.00 0.00 C ATOM 651 NZ LYS A 69 10.983 13.107 5.387 1.00 0.00 N ATOM 0 H LYS A 69 6.337 10.605 2.889 1.00 0.00 H new ATOM 0 HA LYS A 69 7.272 13.258 3.495 1.00 0.00 H new ATOM 0 HB2 LYS A 69 8.656 10.625 2.867 1.00 0.00 H new ATOM 0 HB3 LYS A 69 9.511 12.091 3.304 1.00 0.00 H new ATOM 0 HG2 LYS A 69 7.363 10.851 5.066 1.00 0.00 H new ATOM 0 HG3 LYS A 69 9.054 10.407 5.186 1.00 0.00 H new ATOM 0 HD2 LYS A 69 8.323 13.318 5.423 1.00 0.00 H new ATOM 0 HD3 LYS A 69 7.961 12.256 6.769 1.00 0.00 H new ATOM 0 HE2 LYS A 69 10.088 13.118 7.299 1.00 0.00 H new ATOM 0 HE3 LYS A 69 10.437 11.520 6.668 1.00 0.00 H new ATOM 0 HZ1 LYS A 69 11.875 13.380 5.847 1.00 0.00 H new ATOM 0 HZ2 LYS A 69 11.178 12.411 4.639 1.00 0.00 H new ATOM 0 HZ3 LYS A 69 10.537 13.949 4.969 1.00 0.00 H new ATOM 665 N ASN A 70 7.356 14.192 1.179 1.00 0.00 N ATOM 666 CA ASN A 70 7.566 14.908 -0.090 1.00 0.00 C ATOM 667 C ASN A 70 9.057 15.165 -0.400 1.00 0.00 C ATOM 668 O ASN A 70 9.777 15.684 0.487 1.00 0.00 O ATOM 669 CB ASN A 70 6.738 16.212 -0.067 1.00 0.00 C ATOM 670 CG ASN A 70 6.623 16.855 -1.443 1.00 0.00 C ATOM 671 OD1 ASN A 70 7.379 17.743 -1.815 1.00 0.00 O ATOM 672 ND2 ASN A 70 5.668 16.422 -2.238 1.00 0.00 N ATOM 673 OXT ASN A 70 9.497 14.847 -1.528 1.00 0.00 O ATOM 0 H ASN A 70 6.844 14.750 1.863 1.00 0.00 H new ATOM 0 HA ASN A 70 7.220 14.275 -0.907 1.00 0.00 H new ATOM 0 HB2 ASN A 70 5.740 15.998 0.315 1.00 0.00 H new ATOM 0 HB3 ASN A 70 7.199 16.919 0.623 1.00 0.00 H new ATOM 0 HD21 ASN A 70 5.556 16.826 -3.168 1.00 0.00 H new ATOM 0 HD22 ASN A 70 5.040 15.682 -1.925 1.00 0.00 H new TER 680 ASN A 70 HETATM 681 CA CA A 101 4.695 5.105 -5.249 1.00 0.00 CA