USER MOD reduce.3.24.130724 H: found=0, std=0, add=315, rem=0, adj=9 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 Set 1.1: A 34 SER OG : rot 41:sc= 0.919 USER MOD Set 1.2: A 36 LYS NZ :NH3+ -106:sc= 0.584 (180deg=0) USER MOD Set 2.1: A 29 ASN : amide:sc= 0.0625 X(o=0.12,f=0) USER MOD Set 2.2: A 56 LYS NZ :NH3+ -179:sc= 0.0619 (180deg=0) USER MOD Single : A 26 SER OG : rot 180:sc= 0 USER MOD Single : A 31 HIS : no HD1:sc= -0.297 X(o=-0.3,f=-0.0032) USER MOD Single : A 33 SER OG : rot 180:sc= 0 USER MOD Single : A 41 ASN : amide:sc= 0.893 K(o=0.89,f=0) USER MOD Single : A 43 TYR OH : rot 180:sc= 0 USER MOD Single : A 44 SER OG : rot -150:sc= 0 USER MOD Single : A 47 HIS : no HD1:sc= 0.144 K(o=0.14,f=-0.6) 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 61 HIS : no HD1:sc= 0 X(o=0,f=-0.084) USER MOD Single : A 69 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 70 ASN : amide:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 24 -3.347 -26.649 -0.558 1.00 0.00 N ATOM 2 CA GLY A 24 -4.435 -25.830 0.011 1.00 0.00 C ATOM 3 C GLY A 24 -3.986 -25.133 1.285 1.00 0.00 C ATOM 4 O GLY A 24 -3.687 -25.794 2.281 1.00 0.00 O ATOM 0 HA2 GLY A 24 -4.756 -25.088 -0.720 1.00 0.00 H new ATOM 0 HA3 GLY A 24 -5.297 -26.462 0.223 1.00 0.00 H new ATOM 10 N ALA A 25 -3.963 -23.797 1.262 1.00 0.00 N ATOM 11 CA ALA A 25 -3.628 -22.924 2.393 1.00 0.00 C ATOM 12 C ALA A 25 -4.710 -21.841 2.594 1.00 0.00 C ATOM 13 O ALA A 25 -5.454 -21.499 1.666 1.00 0.00 O ATOM 14 CB ALA A 25 -2.234 -22.311 2.148 1.00 0.00 C ATOM 0 H ALA A 25 -4.187 -23.270 0.418 1.00 0.00 H new ATOM 0 HA ALA A 25 -3.599 -23.505 3.315 1.00 0.00 H new ATOM 0 HB1 ALA A 25 -1.972 -21.659 2.981 1.00 0.00 H new ATOM 0 HB2 ALA A 25 -1.495 -23.108 2.064 1.00 0.00 H new ATOM 0 HB3 ALA A 25 -2.248 -21.732 1.225 1.00 0.00 H new ATOM 20 N SER A 26 -4.792 -21.304 3.814 1.00 0.00 N ATOM 21 CA SER A 26 -5.669 -20.175 4.167 1.00 0.00 C ATOM 22 C SER A 26 -5.283 -18.883 3.426 1.00 0.00 C ATOM 23 O SER A 26 -4.204 -18.779 2.835 1.00 0.00 O ATOM 24 CB SER A 26 -5.630 -19.936 5.683 1.00 0.00 C ATOM 25 OG SER A 26 -6.091 -21.085 6.380 1.00 0.00 O ATOM 0 H SER A 26 -4.242 -21.645 4.602 1.00 0.00 H new ATOM 0 HA SER A 26 -6.680 -20.440 3.858 1.00 0.00 H new ATOM 0 HB2 SER A 26 -4.612 -19.699 5.994 1.00 0.00 H new ATOM 0 HB3 SER A 26 -6.250 -19.076 5.938 1.00 0.00 H new ATOM 0 HG SER A 26 -6.058 -20.917 7.345 1.00 0.00 H new ATOM 31 N GLU A 27 -6.157 -17.876 3.478 1.00 0.00 N ATOM 32 CA GLU A 27 -5.909 -16.539 2.925 1.00 0.00 C ATOM 33 C GLU A 27 -5.680 -15.532 4.067 1.00 0.00 C ATOM 34 O GLU A 27 -6.566 -15.302 4.894 1.00 0.00 O ATOM 35 CB GLU A 27 -7.088 -16.129 2.024 1.00 0.00 C ATOM 36 CG GLU A 27 -6.744 -14.913 1.152 1.00 0.00 C ATOM 37 CD GLU A 27 -7.970 -14.396 0.372 1.00 0.00 C ATOM 38 OE1 GLU A 27 -8.358 -13.215 0.552 1.00 0.00 O ATOM 39 OE2 GLU A 27 -8.547 -15.156 -0.446 1.00 0.00 O ATOM 0 H GLU A 27 -7.075 -17.967 3.913 1.00 0.00 H new ATOM 0 HA GLU A 27 -5.007 -16.550 2.313 1.00 0.00 H new ATOM 0 HB2 GLU A 27 -7.366 -16.967 1.385 1.00 0.00 H new ATOM 0 HB3 GLU A 27 -7.955 -15.899 2.643 1.00 0.00 H new ATOM 0 HG2 GLU A 27 -6.352 -14.114 1.782 1.00 0.00 H new ATOM 0 HG3 GLU A 27 -5.955 -15.182 0.450 1.00 0.00 H new ATOM 46 N GLU A 28 -4.489 -14.927 4.115 1.00 0.00 N ATOM 47 CA GLU A 28 -4.094 -13.934 5.135 1.00 0.00 C ATOM 48 C GLU A 28 -3.363 -12.707 4.536 1.00 0.00 C ATOM 49 O GLU A 28 -2.610 -12.009 5.220 1.00 0.00 O ATOM 50 CB GLU A 28 -3.336 -14.615 6.298 1.00 0.00 C ATOM 51 CG GLU A 28 -1.995 -15.287 5.956 1.00 0.00 C ATOM 52 CD GLU A 28 -2.149 -16.683 5.321 1.00 0.00 C ATOM 53 OE1 GLU A 28 -1.676 -16.875 4.173 1.00 0.00 O ATOM 54 OE2 GLU A 28 -2.694 -17.604 5.979 1.00 0.00 O ATOM 0 H GLU A 28 -3.753 -15.114 3.434 1.00 0.00 H new ATOM 0 HA GLU A 28 -5.005 -13.514 5.561 1.00 0.00 H new ATOM 0 HB2 GLU A 28 -3.153 -13.866 7.069 1.00 0.00 H new ATOM 0 HB3 GLU A 28 -3.991 -15.368 6.735 1.00 0.00 H new ATOM 0 HG2 GLU A 28 -1.440 -14.645 5.272 1.00 0.00 H new ATOM 0 HG3 GLU A 28 -1.399 -15.374 6.865 1.00 0.00 H new ATOM 61 N ASN A 29 -3.592 -12.435 3.245 1.00 0.00 N ATOM 62 CA ASN A 29 -3.055 -11.283 2.512 1.00 0.00 C ATOM 63 C ASN A 29 -3.993 -10.056 2.617 1.00 0.00 C ATOM 64 O ASN A 29 -5.214 -10.183 2.493 1.00 0.00 O ATOM 65 CB ASN A 29 -2.851 -11.729 1.050 1.00 0.00 C ATOM 66 CG ASN A 29 -2.112 -10.706 0.200 1.00 0.00 C ATOM 67 OD1 ASN A 29 -2.644 -10.125 -0.738 1.00 0.00 O ATOM 68 ND2 ASN A 29 -0.853 -10.468 0.489 1.00 0.00 N ATOM 0 H ASN A 29 -4.177 -13.033 2.662 1.00 0.00 H new ATOM 0 HA ASN A 29 -2.106 -10.964 2.942 1.00 0.00 H new ATOM 0 HB2 ASN A 29 -2.296 -12.667 1.039 1.00 0.00 H new ATOM 0 HB3 ASN A 29 -3.824 -11.928 0.600 1.00 0.00 H new ATOM 0 HD21 ASN A 29 -0.319 -9.800 -0.067 1.00 0.00 H new ATOM 0 HD22 ASN A 29 -0.409 -10.951 1.270 1.00 0.00 H new ATOM 75 N ILE A 30 -3.425 -8.864 2.829 1.00 0.00 N ATOM 76 CA ILE A 30 -4.162 -7.586 2.908 1.00 0.00 C ATOM 77 C ILE A 30 -4.445 -7.041 1.497 1.00 0.00 C ATOM 78 O ILE A 30 -3.579 -7.080 0.618 1.00 0.00 O ATOM 79 CB ILE A 30 -3.362 -6.588 3.783 1.00 0.00 C ATOM 80 CG1 ILE A 30 -3.415 -7.021 5.269 1.00 0.00 C ATOM 81 CG2 ILE A 30 -3.885 -5.143 3.663 1.00 0.00 C ATOM 82 CD1 ILE A 30 -2.289 -6.443 6.132 1.00 0.00 C ATOM 0 H ILE A 30 -2.419 -8.752 2.954 1.00 0.00 H new ATOM 0 HA ILE A 30 -5.132 -7.741 3.381 1.00 0.00 H new ATOM 0 HB ILE A 30 -2.335 -6.604 3.417 1.00 0.00 H new ATOM 0 HG12 ILE A 30 -4.373 -6.717 5.690 1.00 0.00 H new ATOM 0 HG13 ILE A 30 -3.375 -8.109 5.320 1.00 0.00 H new ATOM 0 HG21 ILE A 30 -3.289 -4.486 4.296 1.00 0.00 H new ATOM 0 HG22 ILE A 30 -3.810 -4.814 2.627 1.00 0.00 H new ATOM 0 HG23 ILE A 30 -4.927 -5.106 3.981 1.00 0.00 H new ATOM 0 HD11 ILE A 30 -2.400 -6.795 7.158 1.00 0.00 H new ATOM 0 HD12 ILE A 30 -1.326 -6.768 5.739 1.00 0.00 H new ATOM 0 HD13 ILE A 30 -2.339 -5.354 6.114 1.00 0.00 H new ATOM 94 N HIS A 31 -5.654 -6.496 1.293 1.00 0.00 N ATOM 95 CA HIS A 31 -6.129 -5.933 0.020 1.00 0.00 C ATOM 96 C HIS A 31 -6.882 -4.612 0.256 1.00 0.00 C ATOM 97 O HIS A 31 -8.094 -4.606 0.478 1.00 0.00 O ATOM 98 CB HIS A 31 -6.985 -6.985 -0.720 1.00 0.00 C ATOM 99 CG HIS A 31 -7.284 -6.668 -2.173 1.00 0.00 C ATOM 100 ND1 HIS A 31 -7.040 -7.515 -3.242 1.00 0.00 N ATOM 101 CD2 HIS A 31 -7.882 -5.542 -2.676 1.00 0.00 C ATOM 102 CE1 HIS A 31 -7.462 -6.908 -4.370 1.00 0.00 C ATOM 103 NE2 HIS A 31 -7.973 -5.703 -4.048 1.00 0.00 N ATOM 0 H HIS A 31 -6.351 -6.433 2.035 1.00 0.00 H new ATOM 0 HA HIS A 31 -5.279 -5.691 -0.617 1.00 0.00 H new ATOM 0 HB2 HIS A 31 -6.472 -7.946 -0.672 1.00 0.00 H new ATOM 0 HB3 HIS A 31 -7.929 -7.101 -0.188 1.00 0.00 H new ATOM 0 HD2 HIS A 31 -8.219 -4.688 -2.108 1.00 0.00 H new ATOM 0 HE1 HIS A 31 -7.401 -7.319 -5.367 1.00 0.00 H new ATOM 0 HE2 HIS A 31 -8.361 -5.025 -4.704 1.00 0.00 H new ATOM 112 N PHE A 32 -6.168 -3.488 0.211 1.00 0.00 N ATOM 113 CA PHE A 32 -6.767 -2.146 0.173 1.00 0.00 C ATOM 114 C PHE A 32 -7.378 -1.847 -1.208 1.00 0.00 C ATOM 115 O PHE A 32 -6.792 -2.188 -2.238 1.00 0.00 O ATOM 116 CB PHE A 32 -5.688 -1.107 0.511 1.00 0.00 C ATOM 117 CG PHE A 32 -5.257 -1.097 1.962 1.00 0.00 C ATOM 118 CD1 PHE A 32 -4.012 -1.636 2.344 1.00 0.00 C ATOM 119 CD2 PHE A 32 -6.106 -0.534 2.932 1.00 0.00 C ATOM 120 CE1 PHE A 32 -3.626 -1.620 3.697 1.00 0.00 C ATOM 121 CE2 PHE A 32 -5.724 -0.526 4.284 1.00 0.00 C ATOM 122 CZ PHE A 32 -4.488 -1.074 4.665 1.00 0.00 C ATOM 0 H PHE A 32 -5.148 -3.479 0.200 1.00 0.00 H new ATOM 0 HA PHE A 32 -7.571 -2.099 0.907 1.00 0.00 H new ATOM 0 HB2 PHE A 32 -4.814 -1.294 -0.113 1.00 0.00 H new ATOM 0 HB3 PHE A 32 -6.061 -0.117 0.249 1.00 0.00 H new ATOM 0 HD1 PHE A 32 -3.355 -2.061 1.599 1.00 0.00 H new ATOM 0 HD2 PHE A 32 -7.053 -0.107 2.637 1.00 0.00 H new ATOM 0 HE1 PHE A 32 -2.670 -2.026 3.992 1.00 0.00 H new ATOM 0 HE2 PHE A 32 -6.379 -0.099 5.029 1.00 0.00 H new ATOM 0 HZ PHE A 32 -4.198 -1.076 5.705 1.00 0.00 H new ATOM 132 N SER A 33 -8.539 -1.185 -1.244 1.00 0.00 N ATOM 133 CA SER A 33 -9.177 -0.743 -2.502 1.00 0.00 C ATOM 134 C SER A 33 -8.553 0.538 -3.084 1.00 0.00 C ATOM 135 O SER A 33 -8.683 0.803 -4.281 1.00 0.00 O ATOM 136 CB SER A 33 -10.681 -0.515 -2.293 1.00 0.00 C ATOM 137 OG SER A 33 -11.329 -1.725 -1.925 1.00 0.00 O ATOM 0 H SER A 33 -9.067 -0.938 -0.407 1.00 0.00 H new ATOM 0 HA SER A 33 -9.009 -1.546 -3.220 1.00 0.00 H new ATOM 0 HB2 SER A 33 -10.835 0.236 -1.518 1.00 0.00 H new ATOM 0 HB3 SER A 33 -11.125 -0.124 -3.208 1.00 0.00 H new ATOM 0 HG SER A 33 -12.286 -1.557 -1.795 1.00 0.00 H new ATOM 143 N SER A 34 -7.876 1.334 -2.248 1.00 0.00 N ATOM 144 CA SER A 34 -7.160 2.573 -2.598 1.00 0.00 C ATOM 145 C SER A 34 -6.258 3.022 -1.440 1.00 0.00 C ATOM 146 O SER A 34 -6.604 2.821 -0.274 1.00 0.00 O ATOM 147 CB SER A 34 -8.170 3.705 -2.853 1.00 0.00 C ATOM 148 OG SER A 34 -8.569 3.753 -4.209 1.00 0.00 O ATOM 0 H SER A 34 -7.807 1.122 -1.253 1.00 0.00 H new ATOM 0 HA SER A 34 -6.563 2.371 -3.487 1.00 0.00 H new ATOM 0 HB2 SER A 34 -9.046 3.561 -2.221 1.00 0.00 H new ATOM 0 HB3 SER A 34 -7.726 4.660 -2.570 1.00 0.00 H new ATOM 0 HG SER A 34 -8.695 2.841 -4.545 1.00 0.00 H new ATOM 154 N CYS A 35 -5.166 3.738 -1.738 1.00 0.00 N ATOM 155 CA CYS A 35 -4.360 4.430 -0.716 1.00 0.00 C ATOM 156 C CYS A 35 -5.160 5.421 0.153 1.00 0.00 C ATOM 157 O CYS A 35 -4.783 5.658 1.296 1.00 0.00 O ATOM 158 CB CYS A 35 -3.161 5.142 -1.356 1.00 0.00 C ATOM 159 SG CYS A 35 -1.709 4.092 -1.610 1.00 0.00 S ATOM 0 H CYS A 35 -4.815 3.855 -2.689 1.00 0.00 H new ATOM 0 HA CYS A 35 -4.011 3.646 -0.044 1.00 0.00 H new ATOM 0 HB2 CYS A 35 -3.470 5.552 -2.318 1.00 0.00 H new ATOM 0 HB3 CYS A 35 -2.878 5.985 -0.726 1.00 0.00 H new ATOM 164 N LYS A 36 -6.291 5.950 -0.336 1.00 0.00 N ATOM 165 CA LYS A 36 -7.254 6.760 0.440 1.00 0.00 C ATOM 166 C LYS A 36 -7.711 6.073 1.735 1.00 0.00 C ATOM 167 O LYS A 36 -7.775 6.707 2.788 1.00 0.00 O ATOM 168 CB LYS A 36 -8.461 7.108 -0.449 1.00 0.00 C ATOM 169 CG LYS A 36 -8.087 8.017 -1.637 1.00 0.00 C ATOM 170 CD LYS A 36 -9.286 8.309 -2.558 1.00 0.00 C ATOM 171 CE LYS A 36 -9.791 7.089 -3.351 1.00 0.00 C ATOM 172 NZ LYS A 36 -8.899 6.735 -4.488 1.00 0.00 N ATOM 0 H LYS A 36 -6.573 5.825 -1.308 1.00 0.00 H new ATOM 0 HA LYS A 36 -6.743 7.672 0.748 1.00 0.00 H new ATOM 0 HB2 LYS A 36 -8.905 6.187 -0.828 1.00 0.00 H new ATOM 0 HB3 LYS A 36 -9.221 7.603 0.156 1.00 0.00 H new ATOM 0 HG2 LYS A 36 -7.687 8.957 -1.258 1.00 0.00 H new ATOM 0 HG3 LYS A 36 -7.295 7.544 -2.217 1.00 0.00 H new ATOM 0 HD2 LYS A 36 -10.105 8.699 -1.955 1.00 0.00 H new ATOM 0 HD3 LYS A 36 -9.006 9.093 -3.261 1.00 0.00 H new ATOM 0 HE2 LYS A 36 -9.875 6.234 -2.680 1.00 0.00 H new ATOM 0 HE3 LYS A 36 -10.792 7.296 -3.730 1.00 0.00 H new ATOM 0 HZ1 LYS A 36 -9.348 7.018 -5.382 1.00 0.00 H new ATOM 0 HZ2 LYS A 36 -7.991 7.231 -4.384 1.00 0.00 H new ATOM 0 HZ3 LYS A 36 -8.734 5.708 -4.493 1.00 0.00 H new ATOM 186 N GLU A 37 -7.984 4.769 1.673 1.00 0.00 N ATOM 187 CA GLU A 37 -8.377 3.948 2.828 1.00 0.00 C ATOM 188 C GLU A 37 -7.176 3.605 3.729 1.00 0.00 C ATOM 189 O GLU A 37 -7.292 3.590 4.956 1.00 0.00 O ATOM 190 CB GLU A 37 -9.062 2.680 2.293 1.00 0.00 C ATOM 191 CG GLU A 37 -9.697 1.813 3.386 1.00 0.00 C ATOM 192 CD GLU A 37 -10.524 0.675 2.759 1.00 0.00 C ATOM 193 OE1 GLU A 37 -11.777 0.716 2.843 1.00 0.00 O ATOM 194 OE2 GLU A 37 -9.931 -0.263 2.173 1.00 0.00 O ATOM 0 H GLU A 37 -7.938 4.240 0.802 1.00 0.00 H new ATOM 0 HA GLU A 37 -9.067 4.510 3.457 1.00 0.00 H new ATOM 0 HB2 GLU A 37 -9.832 2.968 1.578 1.00 0.00 H new ATOM 0 HB3 GLU A 37 -8.329 2.084 1.749 1.00 0.00 H new ATOM 0 HG2 GLU A 37 -8.919 1.396 4.025 1.00 0.00 H new ATOM 0 HG3 GLU A 37 -10.335 2.427 4.021 1.00 0.00 H new ATOM 201 N ALA A 38 -5.999 3.386 3.135 1.00 0.00 N ATOM 202 CA ALA A 38 -4.750 3.160 3.862 1.00 0.00 C ATOM 203 C ALA A 38 -4.325 4.404 4.680 1.00 0.00 C ATOM 204 O ALA A 38 -4.066 4.304 5.883 1.00 0.00 O ATOM 205 CB ALA A 38 -3.689 2.723 2.841 1.00 0.00 C ATOM 0 H ALA A 38 -5.887 3.361 2.121 1.00 0.00 H new ATOM 0 HA ALA A 38 -4.880 2.372 4.603 1.00 0.00 H new ATOM 0 HB1 ALA A 38 -2.743 2.546 3.353 1.00 0.00 H new ATOM 0 HB2 ALA A 38 -4.013 1.806 2.350 1.00 0.00 H new ATOM 0 HB3 ALA A 38 -3.557 3.507 2.095 1.00 0.00 H new ATOM 211 N TRP A 39 -4.339 5.598 4.073 1.00 0.00 N ATOM 212 CA TRP A 39 -4.060 6.881 4.735 1.00 0.00 C ATOM 213 C TRP A 39 -5.023 7.184 5.891 1.00 0.00 C ATOM 214 O TRP A 39 -4.585 7.688 6.926 1.00 0.00 O ATOM 215 CB TRP A 39 -4.094 8.028 3.708 1.00 0.00 C ATOM 216 CG TRP A 39 -2.897 8.178 2.815 1.00 0.00 C ATOM 217 CD1 TRP A 39 -1.604 8.116 3.210 1.00 0.00 C ATOM 218 CD2 TRP A 39 -2.851 8.468 1.379 1.00 0.00 C ATOM 219 NE1 TRP A 39 -0.774 8.328 2.130 1.00 0.00 N ATOM 220 CE2 TRP A 39 -1.485 8.551 0.974 1.00 0.00 C ATOM 221 CE3 TRP A 39 -3.823 8.677 0.376 1.00 0.00 C ATOM 222 CZ2 TRP A 39 -1.105 8.804 -0.353 1.00 0.00 C ATOM 223 CZ3 TRP A 39 -3.456 8.917 -0.963 1.00 0.00 C ATOM 224 CH2 TRP A 39 -2.100 8.979 -1.330 1.00 0.00 C ATOM 0 H TRP A 39 -4.550 5.702 3.081 1.00 0.00 H new ATOM 0 HA TRP A 39 -3.063 6.798 5.167 1.00 0.00 H new ATOM 0 HB2 TRP A 39 -4.972 7.892 3.077 1.00 0.00 H new ATOM 0 HB3 TRP A 39 -4.232 8.964 4.250 1.00 0.00 H new ATOM 0 HD1 TRP A 39 -1.272 7.928 4.220 1.00 0.00 H new ATOM 0 HE1 TRP A 39 0.245 8.320 2.182 1.00 0.00 H new ATOM 0 HE3 TRP A 39 -4.870 8.652 0.641 1.00 0.00 H new ATOM 0 HZ2 TRP A 39 -0.060 8.864 -0.620 1.00 0.00 H new ATOM 0 HZ3 TRP A 39 -4.221 9.054 -1.713 1.00 0.00 H new ATOM 0 HH2 TRP A 39 -1.824 9.160 -2.358 1.00 0.00 H new ATOM 235 N ALA A 40 -6.308 6.824 5.773 1.00 0.00 N ATOM 236 CA ALA A 40 -7.289 6.953 6.859 1.00 0.00 C ATOM 237 C ALA A 40 -6.957 6.095 8.104 1.00 0.00 C ATOM 238 O ALA A 40 -7.414 6.403 9.208 1.00 0.00 O ATOM 239 CB ALA A 40 -8.679 6.624 6.304 1.00 0.00 C ATOM 0 H ALA A 40 -6.699 6.433 4.916 1.00 0.00 H new ATOM 0 HA ALA A 40 -7.259 7.982 7.216 1.00 0.00 H new ATOM 0 HB1 ALA A 40 -9.419 6.715 7.099 1.00 0.00 H new ATOM 0 HB2 ALA A 40 -8.923 7.318 5.499 1.00 0.00 H new ATOM 0 HB3 ALA A 40 -8.685 5.605 5.918 1.00 0.00 H new ATOM 245 N ASN A 41 -6.128 5.056 7.945 1.00 0.00 N ATOM 246 CA ASN A 41 -5.592 4.210 9.020 1.00 0.00 C ATOM 247 C ASN A 41 -4.134 4.568 9.400 1.00 0.00 C ATOM 248 O ASN A 41 -3.534 3.898 10.245 1.00 0.00 O ATOM 249 CB ASN A 41 -5.737 2.740 8.584 1.00 0.00 C ATOM 250 CG ASN A 41 -7.186 2.286 8.586 1.00 0.00 C ATOM 251 OD1 ASN A 41 -7.719 1.844 9.595 1.00 0.00 O ATOM 252 ND2 ASN A 41 -7.882 2.383 7.475 1.00 0.00 N ATOM 0 H ASN A 41 -5.798 4.769 7.024 1.00 0.00 H new ATOM 0 HA ASN A 41 -6.164 4.385 9.931 1.00 0.00 H new ATOM 0 HB2 ASN A 41 -5.320 2.615 7.585 1.00 0.00 H new ATOM 0 HB3 ASN A 41 -5.157 2.105 9.253 1.00 0.00 H new ATOM 0 HD21 ASN A 41 -8.859 2.091 7.458 1.00 0.00 H new ATOM 0 HD22 ASN A 41 -7.445 2.750 6.630 1.00 0.00 H new ATOM 259 N GLY A 42 -3.549 5.608 8.793 1.00 0.00 N ATOM 260 CA GLY A 42 -2.177 6.068 9.050 1.00 0.00 C ATOM 261 C GLY A 42 -1.080 5.283 8.313 1.00 0.00 C ATOM 262 O GLY A 42 0.092 5.395 8.676 1.00 0.00 O ATOM 0 H GLY A 42 -4.030 6.169 8.090 1.00 0.00 H new ATOM 0 HA2 GLY A 42 -2.103 7.118 8.768 1.00 0.00 H new ATOM 0 HA3 GLY A 42 -1.986 6.012 10.122 1.00 0.00 H new ATOM 266 N TYR A 43 -1.434 4.474 7.307 1.00 0.00 N ATOM 267 CA TYR A 43 -0.479 3.700 6.502 1.00 0.00 C ATOM 268 C TYR A 43 0.171 4.632 5.463 1.00 0.00 C ATOM 269 O TYR A 43 -0.464 5.039 4.488 1.00 0.00 O ATOM 270 CB TYR A 43 -1.168 2.508 5.808 1.00 0.00 C ATOM 271 CG TYR A 43 -1.584 1.306 6.655 1.00 0.00 C ATOM 272 CD1 TYR A 43 -1.353 0.002 6.165 1.00 0.00 C ATOM 273 CD2 TYR A 43 -2.263 1.463 7.884 1.00 0.00 C ATOM 274 CE1 TYR A 43 -1.786 -1.125 6.895 1.00 0.00 C ATOM 275 CE2 TYR A 43 -2.684 0.341 8.622 1.00 0.00 C ATOM 276 CZ TYR A 43 -2.448 -0.959 8.128 1.00 0.00 C ATOM 277 OH TYR A 43 -2.868 -2.051 8.823 1.00 0.00 O ATOM 0 H TYR A 43 -2.404 4.336 7.025 1.00 0.00 H new ATOM 0 HA TYR A 43 0.289 3.291 7.159 1.00 0.00 H new ATOM 0 HB2 TYR A 43 -2.061 2.886 5.310 1.00 0.00 H new ATOM 0 HB3 TYR A 43 -0.497 2.147 5.028 1.00 0.00 H new ATOM 0 HD1 TYR A 43 -0.841 -0.134 5.224 1.00 0.00 H new ATOM 0 HD2 TYR A 43 -2.461 2.455 8.261 1.00 0.00 H new ATOM 0 HE1 TYR A 43 -1.610 -2.118 6.508 1.00 0.00 H new ATOM 0 HE2 TYR A 43 -3.188 0.475 9.568 1.00 0.00 H new ATOM 0 HH TYR A 43 -3.305 -1.763 9.652 1.00 0.00 H new ATOM 287 N SER A 44 1.440 4.979 5.683 1.00 0.00 N ATOM 288 CA SER A 44 2.242 5.861 4.822 1.00 0.00 C ATOM 289 C SER A 44 3.726 5.472 4.838 1.00 0.00 C ATOM 290 O SER A 44 4.183 4.793 5.761 1.00 0.00 O ATOM 291 CB SER A 44 2.068 7.328 5.249 1.00 0.00 C ATOM 292 OG SER A 44 2.365 7.536 6.624 1.00 0.00 O ATOM 0 H SER A 44 1.960 4.643 6.494 1.00 0.00 H new ATOM 0 HA SER A 44 1.881 5.743 3.800 1.00 0.00 H new ATOM 0 HB2 SER A 44 2.717 7.959 4.641 1.00 0.00 H new ATOM 0 HB3 SER A 44 1.043 7.641 5.051 1.00 0.00 H new ATOM 0 HG SER A 44 1.826 8.279 6.966 1.00 0.00 H new ATOM 298 N ASP A 45 4.485 5.903 3.821 1.00 0.00 N ATOM 299 CA ASP A 45 5.882 5.483 3.578 1.00 0.00 C ATOM 300 C ASP A 45 6.060 3.945 3.647 1.00 0.00 C ATOM 301 O ASP A 45 6.992 3.421 4.262 1.00 0.00 O ATOM 302 CB ASP A 45 6.843 6.283 4.483 1.00 0.00 C ATOM 303 CG ASP A 45 8.337 6.036 4.187 1.00 0.00 C ATOM 304 OD1 ASP A 45 8.725 5.869 3.005 1.00 0.00 O ATOM 305 OD2 ASP A 45 9.152 6.046 5.141 1.00 0.00 O ATOM 0 H ASP A 45 4.143 6.567 3.127 1.00 0.00 H new ATOM 0 HA ASP A 45 6.150 5.729 2.550 1.00 0.00 H new ATOM 0 HB2 ASP A 45 6.632 7.346 4.369 1.00 0.00 H new ATOM 0 HB3 ASP A 45 6.642 6.028 5.524 1.00 0.00 H new ATOM 310 N ILE A 46 5.115 3.208 3.045 1.00 0.00 N ATOM 311 CA ILE A 46 5.133 1.740 2.946 1.00 0.00 C ATOM 312 C ILE A 46 6.416 1.296 2.220 1.00 0.00 C ATOM 313 O ILE A 46 6.620 1.643 1.053 1.00 0.00 O ATOM 314 CB ILE A 46 3.879 1.239 2.190 1.00 0.00 C ATOM 315 CG1 ILE A 46 2.548 1.641 2.873 1.00 0.00 C ATOM 316 CG2 ILE A 46 3.892 -0.290 2.000 1.00 0.00 C ATOM 317 CD1 ILE A 46 1.312 1.391 1.993 1.00 0.00 C ATOM 0 H ILE A 46 4.297 3.626 2.602 1.00 0.00 H new ATOM 0 HA ILE A 46 5.121 1.308 3.947 1.00 0.00 H new ATOM 0 HB ILE A 46 3.928 1.732 1.219 1.00 0.00 H new ATOM 0 HG12 ILE A 46 2.442 1.083 3.803 1.00 0.00 H new ATOM 0 HG13 ILE A 46 2.589 2.697 3.138 1.00 0.00 H new ATOM 0 HG21 ILE A 46 2.994 -0.598 1.465 1.00 0.00 H new ATOM 0 HG22 ILE A 46 4.773 -0.578 1.426 1.00 0.00 H new ATOM 0 HG23 ILE A 46 3.919 -0.778 2.975 1.00 0.00 H new ATOM 0 HD11 ILE A 46 0.414 1.694 2.532 1.00 0.00 H new ATOM 0 HD12 ILE A 46 1.397 1.971 1.074 1.00 0.00 H new ATOM 0 HD13 ILE A 46 1.248 0.331 1.749 1.00 0.00 H new ATOM 329 N HIS A 47 7.262 0.510 2.896 1.00 0.00 N ATOM 330 CA HIS A 47 8.460 -0.135 2.326 1.00 0.00 C ATOM 331 C HIS A 47 8.176 -1.605 1.970 1.00 0.00 C ATOM 332 O HIS A 47 7.102 -2.132 2.256 1.00 0.00 O ATOM 333 CB HIS A 47 9.634 -0.008 3.324 1.00 0.00 C ATOM 334 CG HIS A 47 10.211 1.380 3.490 1.00 0.00 C ATOM 335 ND1 HIS A 47 11.290 1.710 4.293 1.00 0.00 N ATOM 336 CD2 HIS A 47 9.771 2.535 2.903 1.00 0.00 C ATOM 337 CE1 HIS A 47 11.487 3.043 4.209 1.00 0.00 C ATOM 338 NE2 HIS A 47 10.564 3.564 3.373 1.00 0.00 N ATOM 0 H HIS A 47 7.132 0.296 3.885 1.00 0.00 H new ATOM 0 HA HIS A 47 8.735 0.369 1.400 1.00 0.00 H new ATOM 0 HB2 HIS A 47 9.297 -0.359 4.299 1.00 0.00 H new ATOM 0 HB3 HIS A 47 10.433 -0.677 3.003 1.00 0.00 H new ATOM 0 HD2 HIS A 47 8.955 2.626 2.202 1.00 0.00 H new ATOM 0 HE1 HIS A 47 12.255 3.600 4.725 1.00 0.00 H new ATOM 0 HE2 HIS A 47 10.468 4.550 3.130 1.00 0.00 H new ATOM 347 N GLU A 48 9.142 -2.285 1.353 1.00 0.00 N ATOM 348 CA GLU A 48 9.076 -3.728 1.073 1.00 0.00 C ATOM 349 C GLU A 48 8.652 -4.563 2.302 1.00 0.00 C ATOM 350 O GLU A 48 9.097 -4.324 3.429 1.00 0.00 O ATOM 351 CB GLU A 48 10.413 -4.223 0.491 1.00 0.00 C ATOM 352 CG GLU A 48 11.645 -3.789 1.302 1.00 0.00 C ATOM 353 CD GLU A 48 12.925 -4.479 0.797 1.00 0.00 C ATOM 354 OE1 GLU A 48 13.650 -3.890 -0.042 1.00 0.00 O ATOM 355 OE2 GLU A 48 13.228 -5.612 1.247 1.00 0.00 O ATOM 0 H GLU A 48 10.005 -1.849 1.028 1.00 0.00 H new ATOM 0 HA GLU A 48 8.293 -3.874 0.328 1.00 0.00 H new ATOM 0 HB2 GLU A 48 10.393 -5.311 0.435 1.00 0.00 H new ATOM 0 HB3 GLU A 48 10.513 -3.853 -0.529 1.00 0.00 H new ATOM 0 HG2 GLU A 48 11.763 -2.707 1.235 1.00 0.00 H new ATOM 0 HG3 GLU A 48 11.492 -4.029 2.354 1.00 0.00 H new ATOM 362 N GLY A 49 7.766 -5.539 2.084 1.00 0.00 N ATOM 363 CA GLY A 49 7.224 -6.428 3.121 1.00 0.00 C ATOM 364 C GLY A 49 5.988 -5.888 3.861 1.00 0.00 C ATOM 365 O GLY A 49 5.185 -6.683 4.356 1.00 0.00 O ATOM 0 H GLY A 49 7.394 -5.740 1.156 1.00 0.00 H new ATOM 0 HA2 GLY A 49 6.965 -7.382 2.661 1.00 0.00 H new ATOM 0 HA3 GLY A 49 8.007 -6.628 3.852 1.00 0.00 H new ATOM 369 N GLU A 50 5.785 -4.566 3.922 1.00 0.00 N ATOM 370 CA GLU A 50 4.531 -3.966 4.410 1.00 0.00 C ATOM 371 C GLU A 50 3.393 -4.112 3.373 1.00 0.00 C ATOM 372 O GLU A 50 3.651 -4.166 2.162 1.00 0.00 O ATOM 373 CB GLU A 50 4.745 -2.479 4.756 1.00 0.00 C ATOM 374 CG GLU A 50 5.427 -2.245 6.109 1.00 0.00 C ATOM 375 CD GLU A 50 4.404 -2.237 7.261 1.00 0.00 C ATOM 376 OE1 GLU A 50 4.107 -3.319 7.824 1.00 0.00 O ATOM 377 OE2 GLU A 50 3.895 -1.145 7.614 1.00 0.00 O ATOM 0 H GLU A 50 6.483 -3.880 3.635 1.00 0.00 H new ATOM 0 HA GLU A 50 4.236 -4.503 5.312 1.00 0.00 H new ATOM 0 HB2 GLU A 50 5.347 -2.017 3.973 1.00 0.00 H new ATOM 0 HB3 GLU A 50 3.779 -1.974 4.755 1.00 0.00 H new ATOM 0 HG2 GLU A 50 6.168 -3.025 6.284 1.00 0.00 H new ATOM 0 HG3 GLU A 50 5.962 -1.296 6.089 1.00 0.00 H new ATOM 384 N PRO A 51 2.121 -4.152 3.813 1.00 0.00 N ATOM 385 CA PRO A 51 0.973 -4.315 2.923 1.00 0.00 C ATOM 386 C PRO A 51 0.785 -3.094 2.017 1.00 0.00 C ATOM 387 O PRO A 51 0.790 -1.954 2.482 1.00 0.00 O ATOM 388 CB PRO A 51 -0.227 -4.521 3.845 1.00 0.00 C ATOM 389 CG PRO A 51 0.175 -3.787 5.122 1.00 0.00 C ATOM 390 CD PRO A 51 1.675 -4.043 5.195 1.00 0.00 C ATOM 0 HA PRO A 51 1.107 -5.158 2.246 1.00 0.00 H new ATOM 0 HB2 PRO A 51 -1.139 -4.108 3.415 1.00 0.00 H new ATOM 0 HB3 PRO A 51 -0.413 -5.579 4.032 1.00 0.00 H new ATOM 0 HG2 PRO A 51 -0.052 -2.722 5.066 1.00 0.00 H new ATOM 0 HG3 PRO A 51 -0.346 -4.179 5.996 1.00 0.00 H new ATOM 0 HD2 PRO A 51 2.187 -3.230 5.709 1.00 0.00 H new ATOM 0 HD3 PRO A 51 1.890 -4.956 5.750 1.00 0.00 H new ATOM 398 N GLY A 52 0.595 -3.339 0.719 1.00 0.00 N ATOM 399 CA GLY A 52 0.352 -2.301 -0.287 1.00 0.00 C ATOM 400 C GLY A 52 1.589 -1.870 -1.083 1.00 0.00 C ATOM 401 O GLY A 52 1.446 -1.142 -2.060 1.00 0.00 O ATOM 0 H GLY A 52 0.606 -4.282 0.330 1.00 0.00 H new ATOM 0 HA2 GLY A 52 -0.403 -2.662 -0.985 1.00 0.00 H new ATOM 0 HA3 GLY A 52 -0.066 -1.425 0.210 1.00 0.00 H new ATOM 405 N TYR A 53 2.793 -2.342 -0.734 1.00 0.00 N ATOM 406 CA TYR A 53 4.024 -2.126 -1.515 1.00 0.00 C ATOM 407 C TYR A 53 3.912 -2.645 -2.969 1.00 0.00 C ATOM 408 O TYR A 53 4.584 -2.154 -3.883 1.00 0.00 O ATOM 409 CB TYR A 53 5.164 -2.836 -0.766 1.00 0.00 C ATOM 410 CG TYR A 53 6.485 -2.941 -1.508 1.00 0.00 C ATOM 411 CD1 TYR A 53 7.416 -1.886 -1.459 1.00 0.00 C ATOM 412 CD2 TYR A 53 6.790 -4.118 -2.222 1.00 0.00 C ATOM 413 CE1 TYR A 53 8.655 -2.014 -2.115 1.00 0.00 C ATOM 414 CE2 TYR A 53 8.023 -4.241 -2.889 1.00 0.00 C ATOM 415 CZ TYR A 53 8.958 -3.186 -2.843 1.00 0.00 C ATOM 416 OH TYR A 53 10.150 -3.308 -3.488 1.00 0.00 O ATOM 0 H TYR A 53 2.944 -2.893 0.111 1.00 0.00 H new ATOM 0 HA TYR A 53 4.213 -1.056 -1.603 1.00 0.00 H new ATOM 0 HB2 TYR A 53 5.338 -2.310 0.173 1.00 0.00 H new ATOM 0 HB3 TYR A 53 4.833 -3.842 -0.511 1.00 0.00 H new ATOM 0 HD1 TYR A 53 7.180 -0.981 -0.919 1.00 0.00 H new ATOM 0 HD2 TYR A 53 6.076 -4.927 -2.257 1.00 0.00 H new ATOM 0 HE1 TYR A 53 9.377 -1.213 -2.061 1.00 0.00 H new ATOM 0 HE2 TYR A 53 8.253 -5.143 -3.436 1.00 0.00 H new ATOM 0 HH TYR A 53 10.191 -4.178 -3.937 1.00 0.00 H new ATOM 426 N SER A 54 3.053 -3.645 -3.179 1.00 0.00 N ATOM 427 CA SER A 54 2.816 -4.322 -4.458 1.00 0.00 C ATOM 428 C SER A 54 2.207 -3.408 -5.531 1.00 0.00 C ATOM 429 O SER A 54 1.464 -2.466 -5.238 1.00 0.00 O ATOM 430 CB SER A 54 1.871 -5.511 -4.223 1.00 0.00 C ATOM 431 OG SER A 54 2.454 -6.450 -3.332 1.00 0.00 O ATOM 0 H SER A 54 2.476 -4.023 -2.427 1.00 0.00 H new ATOM 0 HA SER A 54 3.788 -4.646 -4.831 1.00 0.00 H new ATOM 0 HB2 SER A 54 0.925 -5.154 -3.815 1.00 0.00 H new ATOM 0 HB3 SER A 54 1.646 -5.996 -5.173 1.00 0.00 H new ATOM 0 HG SER A 54 1.836 -7.198 -3.195 1.00 0.00 H new ATOM 437 N ALA A 55 2.432 -3.756 -6.803 1.00 0.00 N ATOM 438 CA ALA A 55 1.813 -3.102 -7.966 1.00 0.00 C ATOM 439 C ALA A 55 0.263 -3.117 -7.941 1.00 0.00 C ATOM 440 O ALA A 55 -0.377 -2.290 -8.596 1.00 0.00 O ATOM 441 CB ALA A 55 2.366 -3.754 -9.245 1.00 0.00 C ATOM 0 H ALA A 55 3.062 -4.516 -7.060 1.00 0.00 H new ATOM 0 HA ALA A 55 2.077 -2.045 -7.936 1.00 0.00 H new ATOM 0 HB1 ALA A 55 1.917 -3.281 -10.118 1.00 0.00 H new ATOM 0 HB2 ALA A 55 3.448 -3.627 -9.280 1.00 0.00 H new ATOM 0 HB3 ALA A 55 2.125 -4.817 -9.245 1.00 0.00 H new ATOM 447 N LYS A 56 -0.343 -4.020 -7.149 1.00 0.00 N ATOM 448 CA LYS A 56 -1.789 -4.077 -6.853 1.00 0.00 C ATOM 449 C LYS A 56 -2.342 -2.797 -6.198 1.00 0.00 C ATOM 450 O LYS A 56 -3.542 -2.540 -6.304 1.00 0.00 O ATOM 451 CB LYS A 56 -2.118 -5.299 -5.966 1.00 0.00 C ATOM 452 CG LYS A 56 -1.603 -6.634 -6.536 1.00 0.00 C ATOM 453 CD LYS A 56 -2.278 -7.874 -5.922 1.00 0.00 C ATOM 454 CE LYS A 56 -2.088 -7.987 -4.402 1.00 0.00 C ATOM 455 NZ LYS A 56 -2.669 -9.251 -3.869 1.00 0.00 N ATOM 0 H LYS A 56 0.180 -4.759 -6.679 1.00 0.00 H new ATOM 0 HA LYS A 56 -2.282 -4.172 -7.820 1.00 0.00 H new ATOM 0 HB2 LYS A 56 -1.686 -5.146 -4.977 1.00 0.00 H new ATOM 0 HB3 LYS A 56 -3.198 -5.362 -5.836 1.00 0.00 H new ATOM 0 HG2 LYS A 56 -1.761 -6.643 -7.614 1.00 0.00 H new ATOM 0 HG3 LYS A 56 -0.528 -6.698 -6.371 1.00 0.00 H new ATOM 0 HD2 LYS A 56 -3.344 -7.845 -6.145 1.00 0.00 H new ATOM 0 HD3 LYS A 56 -1.877 -8.769 -6.398 1.00 0.00 H new ATOM 0 HE2 LYS A 56 -1.025 -7.946 -4.164 1.00 0.00 H new ATOM 0 HE3 LYS A 56 -2.558 -7.135 -3.912 1.00 0.00 H new ATOM 0 HZ1 LYS A 56 -2.538 -9.286 -2.838 1.00 0.00 H new ATOM 0 HZ2 LYS A 56 -3.685 -9.287 -4.090 1.00 0.00 H new ATOM 0 HZ3 LYS A 56 -2.191 -10.064 -4.306 1.00 0.00 H new ATOM 469 N LEU A 57 -1.485 -1.995 -5.552 1.00 0.00 N ATOM 470 CA LEU A 57 -1.837 -0.744 -4.867 1.00 0.00 C ATOM 471 C LEU A 57 -1.137 0.473 -5.485 1.00 0.00 C ATOM 472 O LEU A 57 -1.750 1.527 -5.649 1.00 0.00 O ATOM 473 CB LEU A 57 -1.424 -0.866 -3.384 1.00 0.00 C ATOM 474 CG LEU A 57 -2.562 -1.053 -2.376 1.00 0.00 C ATOM 475 CD1 LEU A 57 -3.548 0.119 -2.425 1.00 0.00 C ATOM 476 CD2 LEU A 57 -3.272 -2.389 -2.599 1.00 0.00 C ATOM 0 H LEU A 57 -0.489 -2.208 -5.490 1.00 0.00 H new ATOM 0 HA LEU A 57 -2.911 -0.591 -4.969 1.00 0.00 H new ATOM 0 HB2 LEU A 57 -0.740 -1.709 -3.288 1.00 0.00 H new ATOM 0 HB3 LEU A 57 -0.867 0.030 -3.109 1.00 0.00 H new ATOM 0 HG LEU A 57 -2.126 -1.069 -1.377 1.00 0.00 H new ATOM 0 HD11 LEU A 57 -4.344 -0.044 -1.698 1.00 0.00 H new ATOM 0 HD12 LEU A 57 -3.024 1.045 -2.188 1.00 0.00 H new ATOM 0 HD13 LEU A 57 -3.978 0.191 -3.424 1.00 0.00 H new ATOM 0 HD21 LEU A 57 -4.076 -2.500 -1.872 1.00 0.00 H new ATOM 0 HD22 LEU A 57 -3.688 -2.417 -3.606 1.00 0.00 H new ATOM 0 HD23 LEU A 57 -2.559 -3.205 -2.478 1.00 0.00 H new ATOM 488 N ASP A 58 0.141 0.325 -5.836 1.00 0.00 N ATOM 489 CA ASP A 58 0.998 1.410 -6.309 1.00 0.00 C ATOM 490 C ASP A 58 1.177 1.312 -7.833 1.00 0.00 C ATOM 491 O ASP A 58 2.050 0.595 -8.323 1.00 0.00 O ATOM 492 CB ASP A 58 2.319 1.361 -5.526 1.00 0.00 C ATOM 493 CG ASP A 58 3.135 2.643 -5.695 1.00 0.00 C ATOM 494 OD1 ASP A 58 4.197 2.650 -6.348 1.00 0.00 O ATOM 495 OD2 ASP A 58 2.775 3.702 -5.131 1.00 0.00 O ATOM 0 H ASP A 58 0.619 -0.575 -5.798 1.00 0.00 H new ATOM 0 HA ASP A 58 0.545 2.384 -6.126 1.00 0.00 H new ATOM 0 HB2 ASP A 58 2.108 1.203 -4.468 1.00 0.00 H new ATOM 0 HB3 ASP A 58 2.909 0.509 -5.864 1.00 0.00 H new ATOM 500 N ARG A 59 0.314 1.998 -8.596 1.00 0.00 N ATOM 501 CA ARG A 59 0.261 1.992 -10.066 1.00 0.00 C ATOM 502 C ARG A 59 1.589 2.388 -10.727 1.00 0.00 C ATOM 503 O ARG A 59 1.972 1.814 -11.745 1.00 0.00 O ATOM 504 CB ARG A 59 -0.897 2.931 -10.446 1.00 0.00 C ATOM 505 CG ARG A 59 -1.077 3.216 -11.938 1.00 0.00 C ATOM 506 CD ARG A 59 -1.348 1.963 -12.783 1.00 0.00 C ATOM 507 NE ARG A 59 -1.758 2.326 -14.155 1.00 0.00 N ATOM 508 CZ ARG A 59 -1.864 1.513 -15.194 1.00 0.00 C ATOM 509 NH1 ARG A 59 -1.559 0.247 -15.126 1.00 0.00 N ATOM 510 NH2 ARG A 59 -2.290 1.965 -16.338 1.00 0.00 N ATOM 0 H ARG A 59 -0.400 2.601 -8.186 1.00 0.00 H new ATOM 0 HA ARG A 59 0.089 0.982 -10.439 1.00 0.00 H new ATOM 0 HB2 ARG A 59 -1.824 2.502 -10.065 1.00 0.00 H new ATOM 0 HB3 ARG A 59 -0.750 3.881 -9.932 1.00 0.00 H new ATOM 0 HG2 ARG A 59 -1.903 3.915 -12.067 1.00 0.00 H new ATOM 0 HG3 ARG A 59 -0.181 3.709 -12.314 1.00 0.00 H new ATOM 0 HD2 ARG A 59 -0.451 1.344 -12.820 1.00 0.00 H new ATOM 0 HD3 ARG A 59 -2.129 1.365 -12.313 1.00 0.00 H new ATOM 0 HE ARG A 59 -1.983 3.307 -14.319 1.00 0.00 H new ATOM 0 HH11 ARG A 59 -1.224 -0.151 -14.248 1.00 0.00 H new ATOM 0 HH12 ARG A 59 -1.655 -0.346 -15.951 1.00 0.00 H new ATOM 0 HH21 ARG A 59 -2.543 2.948 -16.436 1.00 0.00 H new ATOM 0 HH22 ARG A 59 -2.371 1.336 -17.137 1.00 0.00 H new ATOM 524 N ASP A 60 2.309 3.333 -10.125 1.00 0.00 N ATOM 525 CA ASP A 60 3.668 3.744 -10.503 1.00 0.00 C ATOM 526 C ASP A 60 4.775 2.727 -10.127 1.00 0.00 C ATOM 527 O ASP A 60 5.897 2.841 -10.627 1.00 0.00 O ATOM 528 CB ASP A 60 3.951 5.138 -9.905 1.00 0.00 C ATOM 529 CG ASP A 60 3.765 5.236 -8.380 1.00 0.00 C ATOM 530 OD1 ASP A 60 2.641 5.076 -7.861 1.00 0.00 O ATOM 531 OD2 ASP A 60 4.729 5.509 -7.631 1.00 0.00 O ATOM 0 H ASP A 60 1.950 3.857 -9.327 1.00 0.00 H new ATOM 0 HA ASP A 60 3.701 3.784 -11.592 1.00 0.00 H new ATOM 0 HB2 ASP A 60 4.974 5.423 -10.151 1.00 0.00 H new ATOM 0 HB3 ASP A 60 3.294 5.864 -10.384 1.00 0.00 H new ATOM 536 N HIS A 61 4.463 1.733 -9.280 1.00 0.00 N ATOM 537 CA HIS A 61 5.339 0.706 -8.680 1.00 0.00 C ATOM 538 C HIS A 61 6.799 1.149 -8.455 1.00 0.00 C ATOM 539 O HIS A 61 7.753 0.477 -8.852 1.00 0.00 O ATOM 540 CB HIS A 61 5.174 -0.635 -9.424 1.00 0.00 C ATOM 541 CG HIS A 61 5.692 -1.842 -8.665 1.00 0.00 C ATOM 542 ND1 HIS A 61 5.572 -2.090 -7.304 1.00 0.00 N ATOM 543 CD2 HIS A 61 6.365 -2.899 -9.216 1.00 0.00 C ATOM 544 CE1 HIS A 61 6.183 -3.262 -7.035 1.00 0.00 C ATOM 545 NE2 HIS A 61 6.664 -3.775 -8.187 1.00 0.00 N ATOM 0 H HIS A 61 3.500 1.614 -8.966 1.00 0.00 H new ATOM 0 HA HIS A 61 4.999 0.550 -7.656 1.00 0.00 H new ATOM 0 HB2 HIS A 61 4.117 -0.786 -9.645 1.00 0.00 H new ATOM 0 HB3 HIS A 61 5.694 -0.572 -10.380 1.00 0.00 H new ATOM 0 HD2 HIS A 61 6.616 -3.026 -10.259 1.00 0.00 H new ATOM 0 HE1 HIS A 61 6.273 -3.715 -6.059 1.00 0.00 H new ATOM 0 HE2 HIS A 61 7.164 -4.659 -8.283 1.00 0.00 H new ATOM 554 N ASP A 62 6.969 2.302 -7.806 1.00 0.00 N ATOM 555 CA ASP A 62 8.270 2.938 -7.523 1.00 0.00 C ATOM 556 C ASP A 62 8.944 2.434 -6.227 1.00 0.00 C ATOM 557 O ASP A 62 9.970 2.972 -5.805 1.00 0.00 O ATOM 558 CB ASP A 62 8.106 4.470 -7.508 1.00 0.00 C ATOM 559 CG ASP A 62 7.341 5.018 -6.292 1.00 0.00 C ATOM 560 OD1 ASP A 62 7.356 6.240 -6.037 1.00 0.00 O ATOM 561 OD2 ASP A 62 6.590 4.274 -5.620 1.00 0.00 O ATOM 0 H ASP A 62 6.182 2.842 -7.448 1.00 0.00 H new ATOM 0 HA ASP A 62 8.946 2.648 -8.327 1.00 0.00 H new ATOM 0 HB2 ASP A 62 9.094 4.929 -7.536 1.00 0.00 H new ATOM 0 HB3 ASP A 62 7.586 4.776 -8.416 1.00 0.00 H new ATOM 566 N GLY A 63 8.362 1.422 -5.572 1.00 0.00 N ATOM 567 CA GLY A 63 8.853 0.851 -4.312 1.00 0.00 C ATOM 568 C GLY A 63 8.430 1.624 -3.055 1.00 0.00 C ATOM 569 O GLY A 63 8.907 1.315 -1.961 1.00 0.00 O ATOM 0 H GLY A 63 7.515 0.966 -5.912 1.00 0.00 H new ATOM 0 HA2 GLY A 63 8.496 -0.175 -4.229 1.00 0.00 H new ATOM 0 HA3 GLY A 63 9.942 0.808 -4.347 1.00 0.00 H new ATOM 573 N VAL A 64 7.532 2.609 -3.187 1.00 0.00 N ATOM 574 CA VAL A 64 6.939 3.359 -2.067 1.00 0.00 C ATOM 575 C VAL A 64 5.449 3.496 -2.317 1.00 0.00 C ATOM 576 O VAL A 64 5.045 4.131 -3.294 1.00 0.00 O ATOM 577 CB VAL A 64 7.545 4.767 -1.894 1.00 0.00 C ATOM 578 CG1 VAL A 64 7.070 5.388 -0.572 1.00 0.00 C ATOM 579 CG2 VAL A 64 9.071 4.749 -1.891 1.00 0.00 C ATOM 0 H VAL A 64 7.188 2.916 -4.097 1.00 0.00 H new ATOM 0 HA VAL A 64 7.149 2.804 -1.153 1.00 0.00 H new ATOM 0 HB VAL A 64 7.207 5.357 -2.746 1.00 0.00 H new ATOM 0 HG11 VAL A 64 7.504 6.382 -0.460 1.00 0.00 H new ATOM 0 HG12 VAL A 64 5.983 5.465 -0.576 1.00 0.00 H new ATOM 0 HG13 VAL A 64 7.386 4.759 0.260 1.00 0.00 H new ATOM 0 HG21 VAL A 64 9.447 5.765 -1.766 1.00 0.00 H new ATOM 0 HG22 VAL A 64 9.426 4.127 -1.069 1.00 0.00 H new ATOM 0 HG23 VAL A 64 9.432 4.342 -2.836 1.00 0.00 H new ATOM 589 N ALA A 65 4.628 2.924 -1.441 1.00 0.00 N ATOM 590 CA ALA A 65 3.179 3.032 -1.555 1.00 0.00 C ATOM 591 C ALA A 65 2.601 3.995 -0.503 1.00 0.00 C ATOM 592 O ALA A 65 3.132 4.134 0.604 1.00 0.00 O ATOM 593 CB ALA A 65 2.566 1.627 -1.542 1.00 0.00 C ATOM 0 H ALA A 65 4.945 2.378 -0.640 1.00 0.00 H new ATOM 0 HA ALA A 65 2.908 3.484 -2.509 1.00 0.00 H new ATOM 0 HB1 ALA A 65 1.482 1.702 -1.627 1.00 0.00 H new ATOM 0 HB2 ALA A 65 2.957 1.052 -2.381 1.00 0.00 H new ATOM 0 HB3 ALA A 65 2.823 1.127 -0.608 1.00 0.00 H new ATOM 599 N CYS A 66 1.507 4.662 -0.876 1.00 0.00 N ATOM 600 CA CYS A 66 0.826 5.701 -0.098 1.00 0.00 C ATOM 601 C CYS A 66 1.797 6.750 0.505 1.00 0.00 C ATOM 602 O CYS A 66 1.737 7.098 1.686 1.00 0.00 O ATOM 603 CB CYS A 66 -0.138 5.037 0.902 1.00 0.00 C ATOM 604 SG CYS A 66 -1.100 3.615 0.285 1.00 0.00 S ATOM 0 H CYS A 66 1.050 4.485 -1.770 1.00 0.00 H new ATOM 0 HA CYS A 66 0.216 6.311 -0.765 1.00 0.00 H new ATOM 0 HB2 CYS A 66 0.440 4.709 1.766 1.00 0.00 H new ATOM 0 HB3 CYS A 66 -0.838 5.794 1.256 1.00 0.00 H new ATOM 609 N GLU A 67 2.746 7.223 -0.309 1.00 0.00 N ATOM 610 CA GLU A 67 3.746 8.240 0.057 1.00 0.00 C ATOM 611 C GLU A 67 3.139 9.562 0.595 1.00 0.00 C ATOM 612 O GLU A 67 2.105 10.024 0.108 1.00 0.00 O ATOM 613 CB GLU A 67 4.689 8.505 -1.139 1.00 0.00 C ATOM 614 CG GLU A 67 4.026 8.730 -2.518 1.00 0.00 C ATOM 615 CD GLU A 67 3.971 7.453 -3.386 1.00 0.00 C ATOM 616 OE1 GLU A 67 3.234 6.489 -3.093 1.00 0.00 O ATOM 617 OE2 GLU A 67 4.660 7.332 -4.428 1.00 0.00 O ATOM 0 H GLU A 67 2.845 6.901 -1.272 1.00 0.00 H new ATOM 0 HA GLU A 67 4.315 7.829 0.891 1.00 0.00 H new ATOM 0 HB2 GLU A 67 5.293 9.382 -0.906 1.00 0.00 H new ATOM 0 HB3 GLU A 67 5.373 7.660 -1.225 1.00 0.00 H new ATOM 0 HG2 GLU A 67 3.013 9.104 -2.370 1.00 0.00 H new ATOM 0 HG3 GLU A 67 4.575 9.503 -3.056 1.00 0.00 H new ATOM 624 N LEU A 68 3.811 10.204 1.567 1.00 0.00 N ATOM 625 CA LEU A 68 3.407 11.511 2.141 1.00 0.00 C ATOM 626 C LEU A 68 4.531 12.565 2.159 1.00 0.00 C ATOM 627 O LEU A 68 4.247 13.753 1.987 1.00 0.00 O ATOM 628 CB LEU A 68 2.872 11.342 3.582 1.00 0.00 C ATOM 629 CG LEU A 68 1.405 10.892 3.729 1.00 0.00 C ATOM 630 CD1 LEU A 68 1.067 10.792 5.220 1.00 0.00 C ATOM 631 CD2 LEU A 68 0.361 11.841 3.118 1.00 0.00 C ATOM 0 H LEU A 68 4.662 9.829 1.985 1.00 0.00 H new ATOM 0 HA LEU A 68 2.624 11.877 1.476 1.00 0.00 H new ATOM 0 HB2 LEU A 68 3.503 10.617 4.096 1.00 0.00 H new ATOM 0 HB3 LEU A 68 2.990 12.293 4.102 1.00 0.00 H new ATOM 0 HG LEU A 68 1.347 9.946 3.191 1.00 0.00 H new ATOM 0 HD11 LEU A 68 0.031 10.474 5.338 1.00 0.00 H new ATOM 0 HD12 LEU A 68 1.726 10.065 5.694 1.00 0.00 H new ATOM 0 HD13 LEU A 68 1.203 11.766 5.690 1.00 0.00 H new ATOM 0 HD21 LEU A 68 -0.638 11.433 3.275 1.00 0.00 H new ATOM 0 HD22 LEU A 68 0.433 12.818 3.596 1.00 0.00 H new ATOM 0 HD23 LEU A 68 0.546 11.946 2.049 1.00 0.00 H new ATOM 643 N LYS A 69 5.794 12.167 2.366 1.00 0.00 N ATOM 644 CA LYS A 69 6.956 13.075 2.351 1.00 0.00 C ATOM 645 C LYS A 69 7.360 13.367 0.898 1.00 0.00 C ATOM 646 O LYS A 69 7.930 12.501 0.227 1.00 0.00 O ATOM 647 CB LYS A 69 8.126 12.474 3.158 1.00 0.00 C ATOM 648 CG LYS A 69 8.049 12.697 4.681 1.00 0.00 C ATOM 649 CD LYS A 69 6.840 12.048 5.380 1.00 0.00 C ATOM 650 CE LYS A 69 7.006 11.998 6.908 1.00 0.00 C ATOM 651 NZ LYS A 69 7.063 13.349 7.530 1.00 0.00 N ATOM 0 H LYS A 69 6.043 11.195 2.551 1.00 0.00 H new ATOM 0 HA LYS A 69 6.686 14.017 2.828 1.00 0.00 H new ATOM 0 HB2 LYS A 69 8.168 11.402 2.965 1.00 0.00 H new ATOM 0 HB3 LYS A 69 9.059 12.901 2.790 1.00 0.00 H new ATOM 0 HG2 LYS A 69 8.961 12.310 5.135 1.00 0.00 H new ATOM 0 HG3 LYS A 69 8.027 13.770 4.874 1.00 0.00 H new ATOM 0 HD2 LYS A 69 5.937 12.607 5.133 1.00 0.00 H new ATOM 0 HD3 LYS A 69 6.703 11.036 4.998 1.00 0.00 H new ATOM 0 HE2 LYS A 69 6.176 11.440 7.340 1.00 0.00 H new ATOM 0 HE3 LYS A 69 7.918 11.453 7.151 1.00 0.00 H new ATOM 0 HZ1 LYS A 69 7.175 13.253 8.559 1.00 0.00 H new ATOM 0 HZ2 LYS A 69 7.871 13.876 7.141 1.00 0.00 H new ATOM 0 HZ3 LYS A 69 6.183 13.863 7.324 1.00 0.00 H new ATOM 665 N ASN A 70 7.026 14.566 0.406 1.00 0.00 N ATOM 666 CA ASN A 70 7.387 15.059 -0.937 1.00 0.00 C ATOM 667 C ASN A 70 8.914 15.120 -1.160 1.00 0.00 C ATOM 668 O ASN A 70 9.645 15.577 -0.249 1.00 0.00 O ATOM 669 CB ASN A 70 6.724 16.436 -1.176 1.00 0.00 C ATOM 670 CG ASN A 70 5.201 16.404 -1.179 1.00 0.00 C ATOM 671 OD1 ASN A 70 4.543 16.870 -0.260 1.00 0.00 O ATOM 672 ND2 ASN A 70 4.596 15.854 -2.210 1.00 0.00 N ATOM 673 OXT ASN A 70 9.367 14.733 -2.261 1.00 0.00 O ATOM 0 H ASN A 70 6.482 15.242 0.943 1.00 0.00 H new ATOM 0 HA ASN A 70 7.009 14.346 -1.669 1.00 0.00 H new ATOM 0 HB2 ASN A 70 7.060 17.127 -0.403 1.00 0.00 H new ATOM 0 HB3 ASN A 70 7.070 16.832 -2.131 1.00 0.00 H new ATOM 0 HD21 ASN A 70 3.577 15.816 -2.243 1.00 0.00 H new ATOM 0 HD22 ASN A 70 5.146 15.465 -2.976 1.00 0.00 H new TER 680 ASN A 70 HETATM 681 CA CA A 101 4.494 5.231 -5.358 1.00 0.00 CA