USER MOD reduce.3.24.130724 H: found=0, std=0, add=279, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 279 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 NoAdj : A 28 ASNHD21 : A 28 ASN OD1 : A 44 CACA :(metal ligand) USER MOD NoAdj : A 28 ASNHD22 : A 28 ASN OD1 : A 44 CACA :(metal ligand) USER MOD Single : A 1 GLY N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 2 SER OG : rot 35:sc= 0.0482 USER MOD Single : A 3 GLN : amide:sc= 0 K(o=0,f=-1.5!) USER MOD Single : A 6 LYS NZ :NH3+ -145:sc= -0.0605 (180deg=-0.567) USER MOD Single : A 8 SER OG : rot 180:sc= 0 USER MOD Single : A 11 TYR OH : rot 180:sc= 0 USER MOD Single : A 16 ASN : amide:sc= 0 K(o=0,f=-1.5!) USER MOD Single : A 18 THR OG1 : rot -69:sc= 0.464 USER MOD Single : A 19 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 23 GLN : amide:sc= 0 K(o=0,f=-1.5!) USER MOD Single : A 26 HIS : no HD1:sc= -3.75! C(o=-3.8!,f=-5.7!) USER MOD Single : A 35 ASN :FLIP amide:sc= -3.23! C(o=-12!,f=-3.2!) USER MOD Single : A 36 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 41 ASN : amide:sc= -8.31! C(o=-8.3!,f=-11!) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -5.385 -5.200 -13.337 1.00 0.00 N ATOM 2 CA GLY A 1 -6.385 -5.751 -12.320 1.00 0.00 C ATOM 3 C GLY A 1 -6.757 -4.923 -11.137 1.00 0.00 C ATOM 4 O GLY A 1 -6.141 -3.915 -10.855 1.00 0.00 O ATOM 0 H1 GLY A 1 -5.238 -5.899 -14.093 1.00 0.00 H new ATOM 0 H2 GLY A 1 -5.756 -4.319 -13.747 1.00 0.00 H new ATOM 0 H3 GLY A 1 -4.479 -5.007 -12.864 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -7.304 -5.984 -12.858 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -5.986 -6.694 -11.947 1.00 0.00 H new ATOM 10 N SER A 2 -7.769 -5.323 -10.417 1.00 0.00 N ATOM 11 CA SER A 2 -8.190 -4.537 -9.223 1.00 0.00 C ATOM 12 C SER A 2 -8.247 -3.051 -9.584 1.00 0.00 C ATOM 13 O SER A 2 -7.941 -2.195 -8.778 1.00 0.00 O ATOM 14 CB SER A 2 -7.182 -4.749 -8.093 1.00 0.00 C ATOM 15 OG SER A 2 -5.866 -4.549 -8.594 1.00 0.00 O ATOM 0 H SER A 2 -8.322 -6.159 -10.604 1.00 0.00 H new ATOM 0 HA SER A 2 -9.176 -4.869 -8.898 1.00 0.00 H new ATOM 0 HB2 SER A 2 -7.382 -4.055 -7.277 1.00 0.00 H new ATOM 0 HB3 SER A 2 -7.280 -5.756 -7.687 1.00 0.00 H new ATOM 0 HG SER A 2 -5.879 -3.846 -9.277 1.00 0.00 H new ATOM 21 N GLN A 3 -8.635 -2.739 -10.790 1.00 0.00 N ATOM 22 CA GLN A 3 -8.710 -1.309 -11.201 1.00 0.00 C ATOM 23 C GLN A 3 -9.660 -0.558 -10.265 1.00 0.00 C ATOM 24 O GLN A 3 -9.432 0.583 -9.919 1.00 0.00 O ATOM 25 CB GLN A 3 -9.233 -1.218 -12.637 1.00 0.00 C ATOM 26 CG GLN A 3 -8.235 -1.881 -13.587 1.00 0.00 C ATOM 27 CD GLN A 3 -8.790 -1.857 -15.011 1.00 0.00 C ATOM 28 OE1 GLN A 3 -9.935 -1.507 -15.223 1.00 0.00 O ATOM 29 NE2 GLN A 3 -8.024 -2.214 -16.005 1.00 0.00 N ATOM 0 H GLN A 3 -8.903 -3.412 -11.508 1.00 0.00 H new ATOM 0 HA GLN A 3 -7.717 -0.863 -11.146 1.00 0.00 H new ATOM 0 HB2 GLN A 3 -10.204 -1.707 -12.713 1.00 0.00 H new ATOM 0 HB3 GLN A 3 -9.379 -0.175 -12.917 1.00 0.00 H new ATOM 0 HG2 GLN A 3 -7.279 -1.358 -13.549 1.00 0.00 H new ATOM 0 HG3 GLN A 3 -8.049 -2.909 -13.276 1.00 0.00 H new ATOM 0 HE21 GLN A 3 -7.063 -2.508 -15.829 1.00 0.00 H new ATOM 0 HE22 GLN A 3 -8.386 -2.199 -16.959 1.00 0.00 H new ATOM 38 N ASP A 4 -10.724 -1.192 -9.852 1.00 0.00 N ATOM 39 CA ASP A 4 -11.686 -0.514 -8.938 1.00 0.00 C ATOM 40 C ASP A 4 -11.228 -0.697 -7.489 1.00 0.00 C ATOM 41 O ASP A 4 -11.110 -1.803 -7.000 1.00 0.00 O ATOM 42 CB ASP A 4 -13.077 -1.129 -9.114 1.00 0.00 C ATOM 43 CG ASP A 4 -14.093 -0.338 -8.289 1.00 0.00 C ATOM 44 OD1 ASP A 4 -14.550 0.686 -8.770 1.00 0.00 O ATOM 45 OD2 ASP A 4 -14.398 -0.770 -7.190 1.00 0.00 O ATOM 0 H ASP A 4 -10.968 -2.149 -10.108 1.00 0.00 H new ATOM 0 HA ASP A 4 -11.725 0.549 -9.176 1.00 0.00 H new ATOM 0 HB2 ASP A 4 -13.360 -1.119 -10.166 1.00 0.00 H new ATOM 0 HB3 ASP A 4 -13.068 -2.172 -8.797 1.00 0.00 H new ATOM 50 N VAL A 5 -10.971 0.380 -6.798 1.00 0.00 N ATOM 51 CA VAL A 5 -10.521 0.268 -5.382 1.00 0.00 C ATOM 52 C VAL A 5 -11.710 -0.110 -4.498 1.00 0.00 C ATOM 53 O VAL A 5 -12.711 0.577 -4.458 1.00 0.00 O ATOM 54 CB VAL A 5 -9.948 1.610 -4.922 1.00 0.00 C ATOM 55 CG1 VAL A 5 -11.018 2.695 -5.053 1.00 0.00 C ATOM 56 CG2 VAL A 5 -9.511 1.501 -3.458 1.00 0.00 C ATOM 0 H VAL A 5 -11.053 1.333 -7.153 1.00 0.00 H new ATOM 0 HA VAL A 5 -9.752 -0.501 -5.304 1.00 0.00 H new ATOM 0 HB VAL A 5 -9.090 1.870 -5.542 1.00 0.00 H new ATOM 0 HG11 VAL A 5 -10.609 3.651 -4.725 1.00 0.00 H new ATOM 0 HG12 VAL A 5 -11.332 2.773 -6.094 1.00 0.00 H new ATOM 0 HG13 VAL A 5 -11.877 2.436 -4.433 1.00 0.00 H new ATOM 0 HG21 VAL A 5 -9.102 2.456 -3.128 1.00 0.00 H new ATOM 0 HG22 VAL A 5 -10.371 1.241 -2.840 1.00 0.00 H new ATOM 0 HG23 VAL A 5 -8.749 0.728 -3.362 1.00 0.00 H new ATOM 66 N LYS A 6 -11.609 -1.199 -3.785 1.00 0.00 N ATOM 67 CA LYS A 6 -12.734 -1.621 -2.905 1.00 0.00 C ATOM 68 C LYS A 6 -12.484 -1.118 -1.481 1.00 0.00 C ATOM 69 O LYS A 6 -13.158 -1.506 -0.548 1.00 0.00 O ATOM 70 CB LYS A 6 -12.831 -3.148 -2.895 1.00 0.00 C ATOM 71 CG LYS A 6 -13.158 -3.646 -4.304 1.00 0.00 C ATOM 72 CD LYS A 6 -13.380 -5.160 -4.272 1.00 0.00 C ATOM 73 CE LYS A 6 -13.591 -5.676 -5.697 1.00 0.00 C ATOM 74 NZ LYS A 6 -14.723 -4.941 -6.329 1.00 0.00 N ATOM 0 H LYS A 6 -10.795 -1.814 -3.774 1.00 0.00 H new ATOM 0 HA LYS A 6 -13.666 -1.200 -3.282 1.00 0.00 H new ATOM 0 HB2 LYS A 6 -11.891 -3.581 -2.554 1.00 0.00 H new ATOM 0 HB3 LYS A 6 -13.603 -3.470 -2.196 1.00 0.00 H new ATOM 0 HG2 LYS A 6 -14.050 -3.145 -4.680 1.00 0.00 H new ATOM 0 HG3 LYS A 6 -12.343 -3.402 -4.986 1.00 0.00 H new ATOM 0 HD2 LYS A 6 -12.521 -5.655 -3.818 1.00 0.00 H new ATOM 0 HD3 LYS A 6 -14.247 -5.398 -3.656 1.00 0.00 H new ATOM 0 HE2 LYS A 6 -12.682 -5.539 -6.283 1.00 0.00 H new ATOM 0 HE3 LYS A 6 -13.802 -6.745 -5.681 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 -15.248 -5.584 -6.956 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 -15.360 -4.582 -5.589 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 -14.352 -4.143 -6.884 1.00 0.00 H new ATOM 88 N CYS A 7 -11.519 -0.256 -1.307 1.00 0.00 N ATOM 89 CA CYS A 7 -11.226 0.269 0.056 1.00 0.00 C ATOM 90 C CYS A 7 -11.864 1.652 0.221 1.00 0.00 C ATOM 91 O CYS A 7 -12.100 2.359 -0.740 1.00 0.00 O ATOM 92 CB CYS A 7 -9.711 0.370 0.248 1.00 0.00 C ATOM 93 SG CYS A 7 -8.970 -1.273 0.078 1.00 0.00 S ATOM 0 H CYS A 7 -10.922 0.107 -2.050 1.00 0.00 H new ATOM 0 HA CYS A 7 -11.639 -0.407 0.804 1.00 0.00 H new ATOM 0 HB2 CYS A 7 -9.285 1.051 -0.489 1.00 0.00 H new ATOM 0 HB3 CYS A 7 -9.485 0.783 1.231 1.00 0.00 H new ATOM 98 N SER A 8 -12.134 2.046 1.434 1.00 0.00 N ATOM 99 CA SER A 8 -12.761 3.378 1.664 1.00 0.00 C ATOM 100 C SER A 8 -11.787 4.479 1.238 1.00 0.00 C ATOM 101 O SER A 8 -10.626 4.231 0.984 1.00 0.00 O ATOM 102 CB SER A 8 -13.091 3.536 3.149 1.00 0.00 C ATOM 103 OG SER A 8 -13.981 2.501 3.545 1.00 0.00 O ATOM 0 H SER A 8 -11.948 1.503 2.277 1.00 0.00 H new ATOM 0 HA SER A 8 -13.677 3.456 1.078 1.00 0.00 H new ATOM 0 HB2 SER A 8 -12.178 3.493 3.743 1.00 0.00 H new ATOM 0 HB3 SER A 8 -13.544 4.510 3.331 1.00 0.00 H new ATOM 0 HG SER A 8 -14.193 2.598 4.497 1.00 0.00 H new ATOM 109 N LEU A 9 -12.252 5.697 1.159 1.00 0.00 N ATOM 110 CA LEU A 9 -11.353 6.812 0.751 1.00 0.00 C ATOM 111 C LEU A 9 -10.299 7.039 1.836 1.00 0.00 C ATOM 112 O LEU A 9 -10.533 6.795 3.004 1.00 0.00 O ATOM 113 CB LEU A 9 -12.177 8.088 0.564 1.00 0.00 C ATOM 114 CG LEU A 9 -13.390 7.789 -0.318 1.00 0.00 C ATOM 115 CD1 LEU A 9 -14.173 9.079 -0.567 1.00 0.00 C ATOM 116 CD2 LEU A 9 -12.917 7.213 -1.654 1.00 0.00 C ATOM 0 H LEU A 9 -13.215 5.967 1.359 1.00 0.00 H new ATOM 0 HA LEU A 9 -10.860 6.558 -0.187 1.00 0.00 H new ATOM 0 HB2 LEU A 9 -12.503 8.468 1.532 1.00 0.00 H new ATOM 0 HB3 LEU A 9 -11.565 8.865 0.107 1.00 0.00 H new ATOM 0 HG LEU A 9 -14.034 7.066 0.183 1.00 0.00 H new ATOM 0 HD11 LEU A 9 -15.037 8.864 -1.196 1.00 0.00 H new ATOM 0 HD12 LEU A 9 -14.510 9.490 0.385 1.00 0.00 H new ATOM 0 HD13 LEU A 9 -13.531 9.803 -1.068 1.00 0.00 H new ATOM 0 HD21 LEU A 9 -13.780 6.999 -2.284 1.00 0.00 H new ATOM 0 HD22 LEU A 9 -12.273 7.936 -2.154 1.00 0.00 H new ATOM 0 HD23 LEU A 9 -12.360 6.293 -1.477 1.00 0.00 H new ATOM 128 N GLY A 10 -9.139 7.506 1.461 1.00 0.00 N ATOM 129 CA GLY A 10 -8.071 7.746 2.472 1.00 0.00 C ATOM 130 C GLY A 10 -7.167 6.515 2.564 1.00 0.00 C ATOM 131 O GLY A 10 -6.154 6.524 3.235 1.00 0.00 O ATOM 0 H GLY A 10 -8.885 7.731 0.499 1.00 0.00 H new ATOM 0 HA2 GLY A 10 -7.484 8.621 2.195 1.00 0.00 H new ATOM 0 HA3 GLY A 10 -8.517 7.956 3.444 1.00 0.00 H new ATOM 135 N TYR A 11 -7.525 5.454 1.892 1.00 0.00 N ATOM 136 CA TYR A 11 -6.684 4.224 1.941 1.00 0.00 C ATOM 137 C TYR A 11 -6.219 3.869 0.527 1.00 0.00 C ATOM 138 O TYR A 11 -6.900 4.130 -0.445 1.00 0.00 O ATOM 139 CB TYR A 11 -7.506 3.067 2.512 1.00 0.00 C ATOM 140 CG TYR A 11 -7.983 3.424 3.900 1.00 0.00 C ATOM 141 CD1 TYR A 11 -9.162 4.159 4.068 1.00 0.00 C ATOM 142 CD2 TYR A 11 -7.243 3.020 5.019 1.00 0.00 C ATOM 143 CE1 TYR A 11 -9.603 4.490 5.355 1.00 0.00 C ATOM 144 CE2 TYR A 11 -7.685 3.352 6.306 1.00 0.00 C ATOM 145 CZ TYR A 11 -8.865 4.087 6.473 1.00 0.00 C ATOM 146 OH TYR A 11 -9.299 4.413 7.742 1.00 0.00 O ATOM 0 H TYR A 11 -8.362 5.386 1.313 1.00 0.00 H new ATOM 0 HA TYR A 11 -5.816 4.402 2.576 1.00 0.00 H new ATOM 0 HB2 TYR A 11 -8.358 2.859 1.865 1.00 0.00 H new ATOM 0 HB3 TYR A 11 -6.902 2.160 2.546 1.00 0.00 H new ATOM 0 HD1 TYR A 11 -9.732 4.471 3.205 1.00 0.00 H new ATOM 0 HD2 TYR A 11 -6.333 2.453 4.889 1.00 0.00 H new ATOM 0 HE1 TYR A 11 -10.513 5.057 5.485 1.00 0.00 H new ATOM 0 HE2 TYR A 11 -7.116 3.041 7.169 1.00 0.00 H new ATOM 0 HH TYR A 11 -8.671 4.056 8.404 1.00 0.00 H new ATOM 156 N PHE A 12 -5.063 3.275 0.405 1.00 0.00 N ATOM 157 CA PHE A 12 -4.556 2.904 -0.946 1.00 0.00 C ATOM 158 C PHE A 12 -3.900 1.522 -0.881 1.00 0.00 C ATOM 159 O PHE A 12 -3.308 1.153 0.113 1.00 0.00 O ATOM 160 CB PHE A 12 -3.524 3.936 -1.405 1.00 0.00 C ATOM 161 CG PHE A 12 -2.325 3.894 -0.488 1.00 0.00 C ATOM 162 CD1 PHE A 12 -2.376 4.528 0.759 1.00 0.00 C ATOM 163 CD2 PHE A 12 -1.164 3.221 -0.884 1.00 0.00 C ATOM 164 CE1 PHE A 12 -1.265 4.489 1.610 1.00 0.00 C ATOM 165 CE2 PHE A 12 -0.053 3.182 -0.034 1.00 0.00 C ATOM 166 CZ PHE A 12 -0.104 3.816 1.213 1.00 0.00 C ATOM 0 H PHE A 12 -4.449 3.031 1.182 1.00 0.00 H new ATOM 0 HA PHE A 12 -5.386 2.881 -1.652 1.00 0.00 H new ATOM 0 HB2 PHE A 12 -3.218 3.728 -2.430 1.00 0.00 H new ATOM 0 HB3 PHE A 12 -3.964 4.933 -1.399 1.00 0.00 H new ATOM 0 HD1 PHE A 12 -3.272 5.047 1.065 1.00 0.00 H new ATOM 0 HD2 PHE A 12 -1.125 2.731 -1.846 1.00 0.00 H new ATOM 0 HE1 PHE A 12 -1.304 4.978 2.572 1.00 0.00 H new ATOM 0 HE2 PHE A 12 0.843 2.663 -0.340 1.00 0.00 H new ATOM 0 HZ PHE A 12 0.753 3.786 1.869 1.00 0.00 H new ATOM 176 N PRO A 13 -4.010 0.768 -1.940 1.00 0.00 N ATOM 177 CA PRO A 13 -3.417 -0.599 -2.024 1.00 0.00 C ATOM 178 C PRO A 13 -1.891 -0.561 -2.145 1.00 0.00 C ATOM 179 O PRO A 13 -1.331 0.300 -2.795 1.00 0.00 O ATOM 180 CB PRO A 13 -4.048 -1.194 -3.306 1.00 0.00 C ATOM 181 CG PRO A 13 -4.402 -0.008 -4.142 1.00 0.00 C ATOM 182 CD PRO A 13 -4.714 1.138 -3.177 1.00 0.00 C ATOM 0 HA PRO A 13 -3.619 -1.185 -1.127 1.00 0.00 H new ATOM 0 HB2 PRO A 13 -3.348 -1.849 -3.825 1.00 0.00 H new ATOM 0 HB3 PRO A 13 -4.930 -1.791 -3.073 1.00 0.00 H new ATOM 0 HG2 PRO A 13 -3.578 0.258 -4.804 1.00 0.00 H new ATOM 0 HG3 PRO A 13 -5.262 -0.225 -4.775 1.00 0.00 H new ATOM 0 HD2 PRO A 13 -4.361 2.093 -3.566 1.00 0.00 H new ATOM 0 HD3 PRO A 13 -5.787 1.238 -3.010 1.00 0.00 H new ATOM 190 N CYS A 14 -1.214 -1.489 -1.524 1.00 0.00 N ATOM 191 CA CYS A 14 0.274 -1.510 -1.610 1.00 0.00 C ATOM 192 C CYS A 14 0.697 -1.718 -3.066 1.00 0.00 C ATOM 193 O CYS A 14 1.753 -1.286 -3.483 1.00 0.00 O ATOM 194 CB CYS A 14 0.817 -2.653 -0.752 1.00 0.00 C ATOM 195 SG CYS A 14 0.572 -2.264 0.998 1.00 0.00 S ATOM 0 H CYS A 14 -1.627 -2.233 -0.961 1.00 0.00 H new ATOM 0 HA CYS A 14 0.673 -0.563 -1.248 1.00 0.00 H new ATOM 0 HB2 CYS A 14 0.308 -3.584 -1.003 1.00 0.00 H new ATOM 0 HB3 CYS A 14 1.877 -2.804 -0.957 1.00 0.00 H new ATOM 200 N GLY A 15 -0.119 -2.378 -3.843 1.00 0.00 N ATOM 201 CA GLY A 15 0.242 -2.618 -5.268 1.00 0.00 C ATOM 202 C GLY A 15 -0.400 -3.921 -5.746 1.00 0.00 C ATOM 203 O GLY A 15 -1.603 -4.016 -5.889 1.00 0.00 O ATOM 0 H GLY A 15 -1.019 -2.761 -3.552 1.00 0.00 H new ATOM 0 HA2 GLY A 15 -0.097 -1.786 -5.885 1.00 0.00 H new ATOM 0 HA3 GLY A 15 1.325 -2.674 -5.375 1.00 0.00 H new ATOM 207 N ASN A 16 0.392 -4.928 -5.995 1.00 0.00 N ATOM 208 CA ASN A 16 -0.174 -6.225 -6.458 1.00 0.00 C ATOM 209 C ASN A 16 -0.591 -7.060 -5.246 1.00 0.00 C ATOM 210 O ASN A 16 -0.950 -8.214 -5.368 1.00 0.00 O ATOM 211 CB ASN A 16 0.884 -6.986 -7.262 1.00 0.00 C ATOM 212 CG ASN A 16 1.257 -6.179 -8.506 1.00 0.00 C ATOM 213 OD1 ASN A 16 0.524 -5.303 -8.920 1.00 0.00 O ATOM 214 ND2 ASN A 16 2.376 -6.439 -9.126 1.00 0.00 N ATOM 0 H ASN A 16 1.407 -4.908 -5.897 1.00 0.00 H new ATOM 0 HA ASN A 16 -1.044 -6.038 -7.088 1.00 0.00 H new ATOM 0 HB2 ASN A 16 1.768 -7.158 -6.648 1.00 0.00 H new ATOM 0 HB3 ASN A 16 0.502 -7.965 -7.552 1.00 0.00 H new ATOM 0 HD21 ASN A 16 2.634 -5.907 -9.957 1.00 0.00 H new ATOM 0 HD22 ASN A 16 2.992 -7.174 -8.779 1.00 0.00 H new ATOM 221 N ILE A 17 -0.547 -6.484 -4.075 1.00 0.00 N ATOM 222 CA ILE A 17 -0.939 -7.246 -2.855 1.00 0.00 C ATOM 223 C ILE A 17 -2.373 -6.884 -2.466 1.00 0.00 C ATOM 224 O ILE A 17 -2.774 -5.740 -2.530 1.00 0.00 O ATOM 225 CB ILE A 17 0.007 -6.889 -1.707 1.00 0.00 C ATOM 226 CG1 ILE A 17 1.452 -6.912 -2.211 1.00 0.00 C ATOM 227 CG2 ILE A 17 -0.155 -7.908 -0.577 1.00 0.00 C ATOM 228 CD1 ILE A 17 2.399 -6.562 -1.063 1.00 0.00 C ATOM 0 H ILE A 17 -0.257 -5.520 -3.911 1.00 0.00 H new ATOM 0 HA ILE A 17 -0.878 -8.315 -3.058 1.00 0.00 H new ATOM 0 HB ILE A 17 -0.233 -5.893 -1.335 1.00 0.00 H new ATOM 0 HG12 ILE A 17 1.694 -7.898 -2.608 1.00 0.00 H new ATOM 0 HG13 ILE A 17 1.575 -6.200 -3.027 1.00 0.00 H new ATOM 0 HG21 ILE A 17 0.519 -7.654 0.241 1.00 0.00 H new ATOM 0 HG22 ILE A 17 -1.184 -7.892 -0.218 1.00 0.00 H new ATOM 0 HG23 ILE A 17 0.085 -8.904 -0.948 1.00 0.00 H new ATOM 0 HD11 ILE A 17 3.428 -6.578 -1.422 1.00 0.00 H new ATOM 0 HD12 ILE A 17 2.162 -5.567 -0.686 1.00 0.00 H new ATOM 0 HD13 ILE A 17 2.283 -7.291 -0.261 1.00 0.00 H new ATOM 240 N THR A 18 -3.151 -7.853 -2.065 1.00 0.00 N ATOM 241 CA THR A 18 -4.560 -7.563 -1.676 1.00 0.00 C ATOM 242 C THR A 18 -4.591 -6.994 -0.256 1.00 0.00 C ATOM 243 O THR A 18 -4.672 -7.721 0.713 1.00 0.00 O ATOM 244 CB THR A 18 -5.378 -8.857 -1.725 1.00 0.00 C ATOM 245 OG1 THR A 18 -6.519 -8.724 -0.888 1.00 0.00 O ATOM 246 CG2 THR A 18 -4.519 -10.025 -1.239 1.00 0.00 C ATOM 0 H THR A 18 -2.872 -8.831 -1.990 1.00 0.00 H new ATOM 0 HA THR A 18 -4.986 -6.836 -2.368 1.00 0.00 H new ATOM 0 HB THR A 18 -5.698 -9.048 -2.749 1.00 0.00 H new ATOM 0 HG1 THR A 18 -6.236 -8.698 0.050 1.00 0.00 H new ATOM 0 HG21 THR A 18 -5.102 -10.945 -1.274 1.00 0.00 H new ATOM 0 HG22 THR A 18 -3.644 -10.125 -1.881 1.00 0.00 H new ATOM 0 HG23 THR A 18 -4.197 -9.838 -0.214 1.00 0.00 H new ATOM 254 N LYS A 19 -4.527 -5.697 -0.126 1.00 0.00 N ATOM 255 CA LYS A 19 -4.558 -5.082 1.231 1.00 0.00 C ATOM 256 C LYS A 19 -4.689 -3.564 1.099 1.00 0.00 C ATOM 257 O LYS A 19 -4.524 -3.007 0.032 1.00 0.00 O ATOM 258 CB LYS A 19 -3.264 -5.420 1.973 1.00 0.00 C ATOM 259 CG LYS A 19 -2.064 -5.117 1.074 1.00 0.00 C ATOM 260 CD LYS A 19 -0.785 -5.116 1.912 1.00 0.00 C ATOM 261 CE LYS A 19 -0.677 -6.433 2.683 1.00 0.00 C ATOM 262 NZ LYS A 19 0.745 -6.677 3.054 1.00 0.00 N ATOM 0 H LYS A 19 -4.455 -5.037 -0.900 1.00 0.00 H new ATOM 0 HA LYS A 19 -5.409 -5.473 1.789 1.00 0.00 H new ATOM 0 HB2 LYS A 19 -3.198 -4.839 2.893 1.00 0.00 H new ATOM 0 HB3 LYS A 19 -3.261 -6.472 2.259 1.00 0.00 H new ATOM 0 HG2 LYS A 19 -1.992 -5.863 0.282 1.00 0.00 H new ATOM 0 HG3 LYS A 19 -2.194 -4.149 0.589 1.00 0.00 H new ATOM 0 HD2 LYS A 19 0.084 -4.988 1.267 1.00 0.00 H new ATOM 0 HD3 LYS A 19 -0.794 -4.276 2.606 1.00 0.00 H new ATOM 0 HE2 LYS A 19 -1.296 -6.394 3.579 1.00 0.00 H new ATOM 0 HE3 LYS A 19 -1.051 -7.255 2.073 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 0.818 -7.572 3.578 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 1.324 -6.732 2.192 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 1.087 -5.897 3.651 1.00 0.00 H new ATOM 276 N CYS A 20 -4.984 -2.888 2.177 1.00 0.00 N ATOM 277 CA CYS A 20 -5.121 -1.406 2.112 1.00 0.00 C ATOM 278 C CYS A 20 -4.574 -0.802 3.410 1.00 0.00 C ATOM 279 O CYS A 20 -4.737 -1.358 4.478 1.00 0.00 O ATOM 280 CB CYS A 20 -6.594 -1.037 1.935 1.00 0.00 C ATOM 281 SG CYS A 20 -6.981 -0.931 0.170 1.00 0.00 S ATOM 0 H CYS A 20 -5.136 -3.298 3.098 1.00 0.00 H new ATOM 0 HA CYS A 20 -4.558 -1.013 1.265 1.00 0.00 H new ATOM 0 HB2 CYS A 20 -7.227 -1.784 2.413 1.00 0.00 H new ATOM 0 HB3 CYS A 20 -6.802 -0.084 2.422 1.00 0.00 H new ATOM 286 N LEU A 21 -3.935 0.333 3.328 1.00 0.00 N ATOM 287 CA LEU A 21 -3.385 0.969 4.558 1.00 0.00 C ATOM 288 C LEU A 21 -3.676 2.471 4.526 1.00 0.00 C ATOM 289 O LEU A 21 -3.739 3.078 3.475 1.00 0.00 O ATOM 290 CB LEU A 21 -1.872 0.743 4.614 1.00 0.00 C ATOM 291 CG LEU A 21 -1.587 -0.747 4.812 1.00 0.00 C ATOM 292 CD1 LEU A 21 -0.080 -0.995 4.721 1.00 0.00 C ATOM 293 CD2 LEU A 21 -2.091 -1.183 6.190 1.00 0.00 C ATOM 0 H LEU A 21 -3.770 0.847 2.463 1.00 0.00 H new ATOM 0 HA LEU A 21 -3.851 0.527 5.438 1.00 0.00 H new ATOM 0 HB2 LEU A 21 -1.407 1.094 3.693 1.00 0.00 H new ATOM 0 HB3 LEU A 21 -1.437 1.319 5.431 1.00 0.00 H new ATOM 0 HG LEU A 21 -2.098 -1.320 4.038 1.00 0.00 H new ATOM 0 HD11 LEU A 21 0.123 -2.057 4.862 1.00 0.00 H new ATOM 0 HD12 LEU A 21 0.281 -0.683 3.741 1.00 0.00 H new ATOM 0 HD13 LEU A 21 0.430 -0.422 5.495 1.00 0.00 H new ATOM 0 HD21 LEU A 21 -1.889 -2.245 6.332 1.00 0.00 H new ATOM 0 HD22 LEU A 21 -1.579 -0.609 6.963 1.00 0.00 H new ATOM 0 HD23 LEU A 21 -3.164 -1.006 6.258 1.00 0.00 H new ATOM 305 N PRO A 22 -3.852 3.062 5.676 1.00 0.00 N ATOM 306 CA PRO A 22 -4.131 4.523 5.800 1.00 0.00 C ATOM 307 C PRO A 22 -2.938 5.379 5.362 1.00 0.00 C ATOM 308 O PRO A 22 -1.804 4.943 5.395 1.00 0.00 O ATOM 309 CB PRO A 22 -4.434 4.719 7.300 1.00 0.00 C ATOM 310 CG PRO A 22 -3.794 3.556 7.983 1.00 0.00 C ATOM 311 CD PRO A 22 -3.805 2.399 6.985 1.00 0.00 C ATOM 0 HA PRO A 22 -4.952 4.836 5.156 1.00 0.00 H new ATOM 0 HB2 PRO A 22 -4.027 5.662 7.664 1.00 0.00 H new ATOM 0 HB3 PRO A 22 -5.508 4.742 7.485 1.00 0.00 H new ATOM 0 HG2 PRO A 22 -2.775 3.797 8.284 1.00 0.00 H new ATOM 0 HG3 PRO A 22 -4.340 3.291 8.889 1.00 0.00 H new ATOM 0 HD2 PRO A 22 -2.916 1.776 7.086 1.00 0.00 H new ATOM 0 HD3 PRO A 22 -4.668 1.750 7.135 1.00 0.00 H new ATOM 319 N GLN A 23 -3.186 6.591 4.950 1.00 0.00 N ATOM 320 CA GLN A 23 -2.070 7.471 4.502 1.00 0.00 C ATOM 321 C GLN A 23 -1.046 7.610 5.631 1.00 0.00 C ATOM 322 O GLN A 23 0.104 7.929 5.402 1.00 0.00 O ATOM 323 CB GLN A 23 -2.622 8.851 4.140 1.00 0.00 C ATOM 324 CG GLN A 23 -3.544 8.730 2.925 1.00 0.00 C ATOM 325 CD GLN A 23 -4.133 10.101 2.592 1.00 0.00 C ATOM 326 OE1 GLN A 23 -4.057 11.017 3.386 1.00 0.00 O ATOM 327 NE2 GLN A 23 -4.724 10.283 1.443 1.00 0.00 N ATOM 0 H GLN A 23 -4.114 7.011 4.904 1.00 0.00 H new ATOM 0 HA GLN A 23 -1.589 7.032 3.628 1.00 0.00 H new ATOM 0 HB2 GLN A 23 -3.170 9.268 4.985 1.00 0.00 H new ATOM 0 HB3 GLN A 23 -1.803 9.536 3.921 1.00 0.00 H new ATOM 0 HG2 GLN A 23 -2.988 8.344 2.071 1.00 0.00 H new ATOM 0 HG3 GLN A 23 -4.344 8.019 3.132 1.00 0.00 H new ATOM 0 HE21 GLN A 23 -4.788 9.515 0.775 1.00 0.00 H new ATOM 0 HE22 GLN A 23 -5.121 11.194 1.213 1.00 0.00 H new ATOM 336 N LEU A 24 -1.454 7.375 6.847 1.00 0.00 N ATOM 337 CA LEU A 24 -0.508 7.510 7.990 1.00 0.00 C ATOM 338 C LEU A 24 0.724 6.638 7.738 1.00 0.00 C ATOM 339 O LEU A 24 1.836 7.012 8.053 1.00 0.00 O ATOM 340 CB LEU A 24 -1.196 7.058 9.280 1.00 0.00 C ATOM 341 CG LEU A 24 -2.051 8.201 9.830 1.00 0.00 C ATOM 342 CD1 LEU A 24 -3.032 8.670 8.755 1.00 0.00 C ATOM 343 CD2 LEU A 24 -2.831 7.709 11.051 1.00 0.00 C ATOM 0 H LEU A 24 -2.402 7.095 7.099 1.00 0.00 H new ATOM 0 HA LEU A 24 -0.203 8.552 8.087 1.00 0.00 H new ATOM 0 HB2 LEU A 24 -1.819 6.185 9.086 1.00 0.00 H new ATOM 0 HB3 LEU A 24 -0.450 6.760 10.017 1.00 0.00 H new ATOM 0 HG LEU A 24 -1.406 9.031 10.118 1.00 0.00 H new ATOM 0 HD11 LEU A 24 -3.641 9.484 9.148 1.00 0.00 H new ATOM 0 HD12 LEU A 24 -2.478 9.019 7.884 1.00 0.00 H new ATOM 0 HD13 LEU A 24 -3.678 7.841 8.466 1.00 0.00 H new ATOM 0 HD21 LEU A 24 -3.441 8.522 11.445 1.00 0.00 H new ATOM 0 HD22 LEU A 24 -3.476 6.879 10.761 1.00 0.00 H new ATOM 0 HD23 LEU A 24 -2.133 7.375 11.818 1.00 0.00 H new ATOM 355 N LEU A 25 0.535 5.478 7.172 1.00 0.00 N ATOM 356 CA LEU A 25 1.695 4.580 6.907 1.00 0.00 C ATOM 357 C LEU A 25 2.290 4.906 5.535 1.00 0.00 C ATOM 358 O LEU A 25 3.062 4.145 4.987 1.00 0.00 O ATOM 359 CB LEU A 25 1.228 3.123 6.926 1.00 0.00 C ATOM 360 CG LEU A 25 0.419 2.863 8.199 1.00 0.00 C ATOM 361 CD1 LEU A 25 0.101 1.371 8.306 1.00 0.00 C ATOM 362 CD2 LEU A 25 1.236 3.298 9.418 1.00 0.00 C ATOM 0 H LEU A 25 -0.372 5.113 6.882 1.00 0.00 H new ATOM 0 HA LEU A 25 2.452 4.729 7.677 1.00 0.00 H new ATOM 0 HB2 LEU A 25 0.619 2.914 6.046 1.00 0.00 H new ATOM 0 HB3 LEU A 25 2.088 2.454 6.886 1.00 0.00 H new ATOM 0 HG LEU A 25 -0.511 3.431 8.161 1.00 0.00 H new ATOM 0 HD11 LEU A 25 -0.475 1.186 9.213 1.00 0.00 H new ATOM 0 HD12 LEU A 25 -0.479 1.059 7.437 1.00 0.00 H new ATOM 0 HD13 LEU A 25 1.030 0.803 8.344 1.00 0.00 H new ATOM 0 HD21 LEU A 25 0.661 3.114 10.326 1.00 0.00 H new ATOM 0 HD22 LEU A 25 2.165 2.729 9.455 1.00 0.00 H new ATOM 0 HD23 LEU A 25 1.464 4.361 9.343 1.00 0.00 H new ATOM 374 N HIS A 26 1.938 6.032 4.977 1.00 0.00 N ATOM 375 CA HIS A 26 2.491 6.407 3.645 1.00 0.00 C ATOM 376 C HIS A 26 3.928 6.907 3.812 1.00 0.00 C ATOM 377 O HIS A 26 4.163 8.011 4.263 1.00 0.00 O ATOM 378 CB HIS A 26 1.634 7.516 3.029 1.00 0.00 C ATOM 379 CG HIS A 26 2.107 7.795 1.630 1.00 0.00 C ATOM 380 ND1 HIS A 26 2.336 9.084 1.169 1.00 0.00 N ATOM 381 CD2 HIS A 26 2.396 6.963 0.576 1.00 0.00 C ATOM 382 CE1 HIS A 26 2.747 8.991 -0.110 1.00 0.00 C ATOM 383 NE2 HIS A 26 2.799 7.722 -0.517 1.00 0.00 N ATOM 0 H HIS A 26 1.292 6.708 5.385 1.00 0.00 H new ATOM 0 HA HIS A 26 2.482 5.536 2.990 1.00 0.00 H new ATOM 0 HB2 HIS A 26 0.586 7.216 3.017 1.00 0.00 H new ATOM 0 HB3 HIS A 26 1.700 8.420 3.634 1.00 0.00 H new ATOM 0 HD2 HIS A 26 2.322 5.886 0.594 1.00 0.00 H new ATOM 0 HE1 HIS A 26 3.003 9.838 -0.729 1.00 0.00 H new ATOM 0 HE2 HIS A 26 3.076 7.380 -1.437 1.00 0.00 H new ATOM 392 N CYS A 27 4.891 6.104 3.451 1.00 0.00 N ATOM 393 CA CYS A 27 6.310 6.532 3.592 1.00 0.00 C ATOM 394 C CYS A 27 6.543 7.067 5.007 1.00 0.00 C ATOM 395 O CYS A 27 7.154 8.099 5.199 1.00 0.00 O ATOM 396 CB CYS A 27 6.614 7.634 2.575 1.00 0.00 C ATOM 397 SG CYS A 27 7.089 6.883 0.997 1.00 0.00 S ATOM 0 H CYS A 27 4.756 5.170 3.064 1.00 0.00 H new ATOM 0 HA CYS A 27 6.966 5.680 3.412 1.00 0.00 H new ATOM 0 HB2 CYS A 27 5.739 8.270 2.439 1.00 0.00 H new ATOM 0 HB3 CYS A 27 7.417 8.272 2.943 1.00 0.00 H new ATOM 402 N ASN A 28 6.059 6.372 6.001 1.00 0.00 N ATOM 403 CA ASN A 28 6.258 6.838 7.401 1.00 0.00 C ATOM 404 C ASN A 28 7.529 6.207 7.972 1.00 0.00 C ATOM 405 O ASN A 28 7.834 6.348 9.140 1.00 0.00 O ATOM 406 CB ASN A 28 5.056 6.424 8.252 1.00 0.00 C ATOM 407 CG ASN A 28 5.015 4.899 8.371 1.00 0.00 C ATOM 408 OD1 ASN A 28 5.671 4.202 7.622 1.00 0.00 O ATOM 409 ND2 ASN A 28 4.268 4.348 9.288 1.00 0.00 N ATOM 0 H ASN A 28 5.535 5.502 5.903 1.00 0.00 H new ATOM 0 HA ASN A 28 6.354 7.924 7.413 1.00 0.00 H new ATOM 0 HB2 ASN A 28 5.126 6.875 9.242 1.00 0.00 H new ATOM 0 HB3 ASN A 28 4.134 6.789 7.800 1.00 0.00 H new ATOM 0 HD21 ASN A 28 4.235 3.332 9.376 1.00 0.00 H new ATOM 0 HD22 ASN A 28 3.717 4.933 9.917 1.00 0.00 H new ATOM 416 N GLY A 29 8.275 5.510 7.158 1.00 0.00 N ATOM 417 CA GLY A 29 9.527 4.871 7.655 1.00 0.00 C ATOM 418 C GLY A 29 9.180 3.600 8.431 1.00 0.00 C ATOM 419 O GLY A 29 9.887 3.201 9.336 1.00 0.00 O ATOM 0 H GLY A 29 8.071 5.356 6.171 1.00 0.00 H new ATOM 0 HA2 GLY A 29 10.182 4.631 6.818 1.00 0.00 H new ATOM 0 HA3 GLY A 29 10.071 5.564 8.297 1.00 0.00 H new ATOM 423 N VAL A 30 8.097 2.959 8.087 1.00 0.00 N ATOM 424 CA VAL A 30 7.709 1.714 8.805 1.00 0.00 C ATOM 425 C VAL A 30 7.390 0.615 7.789 1.00 0.00 C ATOM 426 O VAL A 30 6.761 0.857 6.777 1.00 0.00 O ATOM 427 CB VAL A 30 6.474 1.986 9.668 1.00 0.00 C ATOM 428 CG1 VAL A 30 6.138 0.740 10.488 1.00 0.00 C ATOM 429 CG2 VAL A 30 6.763 3.155 10.612 1.00 0.00 C ATOM 0 H VAL A 30 7.464 3.244 7.339 1.00 0.00 H new ATOM 0 HA VAL A 30 8.533 1.391 9.441 1.00 0.00 H new ATOM 0 HB VAL A 30 5.629 2.235 9.026 1.00 0.00 H new ATOM 0 HG11 VAL A 30 5.259 0.935 11.102 1.00 0.00 H new ATOM 0 HG12 VAL A 30 5.934 -0.094 9.816 1.00 0.00 H new ATOM 0 HG13 VAL A 30 6.981 0.489 11.131 1.00 0.00 H new ATOM 0 HG21 VAL A 30 5.885 3.351 11.228 1.00 0.00 H new ATOM 0 HG22 VAL A 30 7.608 2.904 11.254 1.00 0.00 H new ATOM 0 HG23 VAL A 30 7.002 4.044 10.028 1.00 0.00 H new ATOM 439 N ASP A 31 7.817 -0.590 8.050 1.00 0.00 N ATOM 440 CA ASP A 31 7.536 -1.703 7.100 1.00 0.00 C ATOM 441 C ASP A 31 6.111 -2.215 7.322 1.00 0.00 C ATOM 442 O ASP A 31 5.723 -2.539 8.427 1.00 0.00 O ATOM 443 CB ASP A 31 8.529 -2.841 7.338 1.00 0.00 C ATOM 444 CG ASP A 31 9.946 -2.357 7.022 1.00 0.00 C ATOM 445 OD1 ASP A 31 10.069 -1.356 6.335 1.00 0.00 O ATOM 446 OD2 ASP A 31 10.884 -2.995 7.472 1.00 0.00 O ATOM 0 H ASP A 31 8.348 -0.852 8.880 1.00 0.00 H new ATOM 0 HA ASP A 31 7.638 -1.341 6.077 1.00 0.00 H new ATOM 0 HB2 ASP A 31 8.471 -3.178 8.373 1.00 0.00 H new ATOM 0 HB3 ASP A 31 8.277 -3.695 6.710 1.00 0.00 H new ATOM 451 N ASP A 32 5.329 -2.291 6.280 1.00 0.00 N ATOM 452 CA ASP A 32 3.931 -2.783 6.432 1.00 0.00 C ATOM 453 C ASP A 32 3.503 -3.505 5.153 1.00 0.00 C ATOM 454 O ASP A 32 3.056 -4.635 5.186 1.00 0.00 O ATOM 455 CB ASP A 32 2.998 -1.598 6.685 1.00 0.00 C ATOM 456 CG ASP A 32 3.559 -0.350 6.000 1.00 0.00 C ATOM 457 OD1 ASP A 32 3.934 -0.452 4.843 1.00 0.00 O ATOM 458 OD2 ASP A 32 3.607 0.685 6.644 1.00 0.00 O ATOM 0 H ASP A 32 5.598 -2.034 5.330 1.00 0.00 H new ATOM 0 HA ASP A 32 3.878 -3.473 7.274 1.00 0.00 H new ATOM 0 HB2 ASP A 32 2.001 -1.818 6.303 1.00 0.00 H new ATOM 0 HB3 ASP A 32 2.897 -1.423 7.756 1.00 0.00 H new ATOM 463 N CYS A 33 3.638 -2.863 4.025 1.00 0.00 N ATOM 464 CA CYS A 33 3.242 -3.514 2.744 1.00 0.00 C ATOM 465 C CYS A 33 4.044 -4.806 2.558 1.00 0.00 C ATOM 466 O CYS A 33 3.640 -5.697 1.838 1.00 0.00 O ATOM 467 CB CYS A 33 3.527 -2.564 1.580 1.00 0.00 C ATOM 468 SG CYS A 33 2.254 -1.277 1.527 1.00 0.00 S ATOM 0 H CYS A 33 4.005 -1.916 3.935 1.00 0.00 H new ATOM 0 HA CYS A 33 2.178 -3.748 2.769 1.00 0.00 H new ATOM 0 HB2 CYS A 33 4.512 -2.112 1.698 1.00 0.00 H new ATOM 0 HB3 CYS A 33 3.540 -3.116 0.640 1.00 0.00 H new ATOM 473 N GLY A 34 5.171 -4.918 3.207 1.00 0.00 N ATOM 474 CA GLY A 34 5.996 -6.150 3.062 1.00 0.00 C ATOM 475 C GLY A 34 6.994 -5.967 1.918 1.00 0.00 C ATOM 476 O GLY A 34 8.191 -6.051 2.106 1.00 0.00 O ATOM 0 H GLY A 34 5.556 -4.209 3.831 1.00 0.00 H new ATOM 0 HA2 GLY A 34 6.527 -6.356 3.992 1.00 0.00 H new ATOM 0 HA3 GLY A 34 5.354 -7.009 2.864 1.00 0.00 H new ATOM 480 N ASN A 35 6.511 -5.715 0.731 1.00 0.00 N ATOM 481 CA ASN A 35 7.434 -5.520 -0.423 1.00 0.00 C ATOM 482 C ASN A 35 7.967 -4.087 -0.412 1.00 0.00 C ATOM 483 O ASN A 35 8.577 -3.633 -1.361 1.00 0.00 O ATOM 484 CB ASN A 35 6.677 -5.773 -1.729 1.00 0.00 C ATOM 485 CG ASN A 35 5.534 -4.765 -1.861 1.00 0.00 C ATOM 486 OD1 ASN A 35 5.249 -3.985 -0.854 1.00 0.00 O flip ATOM 487 ND2 ASN A 35 4.894 -4.686 -2.891 1.00 0.00 N flip ATOM 0 H ASN A 35 5.518 -5.636 0.511 1.00 0.00 H new ATOM 0 HA ASN A 35 8.267 -6.218 -0.345 1.00 0.00 H new ATOM 0 HB2 ASN A 35 7.355 -5.683 -2.578 1.00 0.00 H new ATOM 0 HB3 ASN A 35 6.283 -6.789 -1.742 1.00 0.00 H new ATOM 0 HD21 ASN A 35 5.117 -5.296 -3.678 1.00 0.00 H new ATOM 0 HD22 ASN A 35 4.134 -4.010 -2.969 1.00 0.00 H new ATOM 494 N GLN A 36 7.744 -3.370 0.655 1.00 0.00 N ATOM 495 CA GLN A 36 8.241 -1.967 0.728 1.00 0.00 C ATOM 496 C GLN A 36 7.745 -1.187 -0.491 1.00 0.00 C ATOM 497 O GLN A 36 8.429 -0.330 -1.013 1.00 0.00 O ATOM 498 CB GLN A 36 9.771 -1.967 0.746 1.00 0.00 C ATOM 499 CG GLN A 36 10.268 -2.776 1.946 1.00 0.00 C ATOM 500 CD GLN A 36 11.788 -2.640 2.059 1.00 0.00 C ATOM 501 OE1 GLN A 36 12.284 -1.661 2.580 1.00 0.00 O ATOM 502 NE2 GLN A 36 12.552 -3.588 1.590 1.00 0.00 N ATOM 0 H GLN A 36 7.239 -3.695 1.479 1.00 0.00 H new ATOM 0 HA GLN A 36 7.868 -1.496 1.638 1.00 0.00 H new ATOM 0 HB2 GLN A 36 10.156 -2.395 -0.179 1.00 0.00 H new ATOM 0 HB3 GLN A 36 10.144 -0.945 0.803 1.00 0.00 H new ATOM 0 HG2 GLN A 36 9.792 -2.421 2.860 1.00 0.00 H new ATOM 0 HG3 GLN A 36 9.994 -3.825 1.830 1.00 0.00 H new ATOM 0 HE21 GLN A 36 12.135 -4.410 1.153 1.00 0.00 H new ATOM 0 HE22 GLN A 36 13.566 -3.507 1.661 1.00 0.00 H new ATOM 511 N ALA A 37 6.558 -1.478 -0.950 1.00 0.00 N ATOM 512 CA ALA A 37 6.016 -0.747 -2.130 1.00 0.00 C ATOM 513 C ALA A 37 5.659 0.684 -1.724 1.00 0.00 C ATOM 514 O ALA A 37 5.898 1.625 -2.456 1.00 0.00 O ATOM 515 CB ALA A 37 4.763 -1.461 -2.640 1.00 0.00 C ATOM 0 H ALA A 37 5.941 -2.190 -0.559 1.00 0.00 H new ATOM 0 HA ALA A 37 6.767 -0.723 -2.919 1.00 0.00 H new ATOM 0 HB1 ALA A 37 4.366 -0.927 -3.503 1.00 0.00 H new ATOM 0 HB2 ALA A 37 5.018 -2.480 -2.930 1.00 0.00 H new ATOM 0 HB3 ALA A 37 4.011 -1.485 -1.851 1.00 0.00 H new ATOM 521 N ASP A 38 5.087 0.857 -0.564 1.00 0.00 N ATOM 522 CA ASP A 38 4.721 2.228 -0.111 1.00 0.00 C ATOM 523 C ASP A 38 5.988 3.068 0.051 1.00 0.00 C ATOM 524 O ASP A 38 5.976 4.269 -0.134 1.00 0.00 O ATOM 525 CB ASP A 38 3.990 2.143 1.231 1.00 0.00 C ATOM 526 CG ASP A 38 4.797 1.275 2.198 1.00 0.00 C ATOM 527 OD1 ASP A 38 5.700 0.596 1.740 1.00 0.00 O ATOM 528 OD2 ASP A 38 4.497 1.304 3.381 1.00 0.00 O ATOM 0 H ASP A 38 4.857 0.108 0.089 1.00 0.00 H new ATOM 0 HA ASP A 38 4.070 2.693 -0.851 1.00 0.00 H new ATOM 0 HB2 ASP A 38 3.855 3.141 1.648 1.00 0.00 H new ATOM 0 HB3 ASP A 38 2.996 1.720 1.089 1.00 0.00 H new ATOM 533 N GLU A 39 7.084 2.447 0.394 1.00 0.00 N ATOM 534 CA GLU A 39 8.351 3.211 0.568 1.00 0.00 C ATOM 535 C GLU A 39 9.014 3.417 -0.796 1.00 0.00 C ATOM 536 O GLU A 39 10.147 3.846 -0.887 1.00 0.00 O ATOM 537 CB GLU A 39 9.297 2.429 1.482 1.00 0.00 C ATOM 538 CG GLU A 39 8.575 2.079 2.785 1.00 0.00 C ATOM 539 CD GLU A 39 8.096 3.364 3.464 1.00 0.00 C ATOM 540 OE1 GLU A 39 8.887 4.287 3.568 1.00 0.00 O ATOM 541 OE2 GLU A 39 6.946 3.403 3.869 1.00 0.00 O ATOM 0 H GLU A 39 7.156 1.443 0.561 1.00 0.00 H new ATOM 0 HA GLU A 39 8.132 4.180 1.016 1.00 0.00 H new ATOM 0 HB2 GLU A 39 9.632 1.519 0.984 1.00 0.00 H new ATOM 0 HB3 GLU A 39 10.187 3.022 1.695 1.00 0.00 H new ATOM 0 HG2 GLU A 39 7.727 1.426 2.579 1.00 0.00 H new ATOM 0 HG3 GLU A 39 9.245 1.532 3.449 1.00 0.00 H new ATOM 548 N ASP A 40 8.316 3.115 -1.857 1.00 0.00 N ATOM 549 CA ASP A 40 8.911 3.286 -3.212 1.00 0.00 C ATOM 550 C ASP A 40 8.953 4.774 -3.566 1.00 0.00 C ATOM 551 O ASP A 40 8.164 5.257 -4.354 1.00 0.00 O ATOM 552 CB ASP A 40 8.056 2.541 -4.241 1.00 0.00 C ATOM 553 CG ASP A 40 8.801 2.483 -5.576 1.00 0.00 C ATOM 554 OD1 ASP A 40 9.987 2.770 -5.584 1.00 0.00 O ATOM 555 OD2 ASP A 40 8.172 2.154 -6.568 1.00 0.00 O ATOM 0 H ASP A 40 7.361 2.758 -1.844 1.00 0.00 H new ATOM 0 HA ASP A 40 9.923 2.882 -3.219 1.00 0.00 H new ATOM 0 HB2 ASP A 40 7.840 1.532 -3.889 1.00 0.00 H new ATOM 0 HB3 ASP A 40 7.098 3.046 -4.368 1.00 0.00 H new ATOM 560 N ASN A 41 9.869 5.504 -2.991 1.00 0.00 N ATOM 561 CA ASN A 41 9.968 6.957 -3.303 1.00 0.00 C ATOM 562 C ASN A 41 8.562 7.545 -3.446 1.00 0.00 C ATOM 563 O ASN A 41 7.994 7.566 -4.520 1.00 0.00 O ATOM 564 CB ASN A 41 10.735 7.145 -4.614 1.00 0.00 C ATOM 565 CG ASN A 41 10.085 6.301 -5.712 1.00 0.00 C ATOM 566 OD1 ASN A 41 10.300 5.108 -5.784 1.00 0.00 O ATOM 567 ND2 ASN A 41 9.293 6.874 -6.576 1.00 0.00 N ATOM 0 H ASN A 41 10.553 5.157 -2.319 1.00 0.00 H new ATOM 0 HA ASN A 41 10.495 7.467 -2.497 1.00 0.00 H new ATOM 0 HB2 ASN A 41 10.734 8.197 -4.901 1.00 0.00 H new ATOM 0 HB3 ASN A 41 11.777 6.851 -4.484 1.00 0.00 H new ATOM 0 HD21 ASN A 41 8.855 6.320 -7.312 1.00 0.00 H new ATOM 0 HD22 ASN A 41 9.112 7.876 -6.516 1.00 0.00 H new ATOM 574 N CYS A 42 7.996 8.022 -2.370 1.00 0.00 N ATOM 575 CA CYS A 42 6.630 8.610 -2.446 1.00 0.00 C ATOM 576 C CYS A 42 6.678 9.910 -3.253 1.00 0.00 C ATOM 577 O CYS A 42 7.696 10.569 -3.327 1.00 0.00 O ATOM 578 CB CYS A 42 6.122 8.905 -1.034 1.00 0.00 C ATOM 579 SG CYS A 42 5.579 7.364 -0.254 1.00 0.00 S ATOM 0 H CYS A 42 8.421 8.029 -1.443 1.00 0.00 H new ATOM 0 HA CYS A 42 5.958 7.904 -2.934 1.00 0.00 H new ATOM 0 HB2 CYS A 42 6.911 9.367 -0.441 1.00 0.00 H new ATOM 0 HB3 CYS A 42 5.296 9.616 -1.074 1.00 0.00 H new ATOM 584 N GLY A 43 5.583 10.284 -3.858 1.00 0.00 N ATOM 585 CA GLY A 43 5.568 11.541 -4.659 1.00 0.00 C ATOM 586 C GLY A 43 4.321 11.569 -5.544 1.00 0.00 C ATOM 587 O GLY A 43 4.170 10.665 -6.349 1.00 0.00 O ATOM 588 OXT GLY A 43 3.537 12.492 -5.400 1.00 0.00 O ATOM 0 H GLY A 43 4.700 9.774 -3.832 1.00 0.00 H new ATOM 0 HA2 GLY A 43 5.576 12.407 -3.997 1.00 0.00 H new ATOM 0 HA3 GLY A 43 6.465 11.603 -5.275 1.00 0.00 H new TER 592 GLY A 43 HETATM 593 CA CA A 44 5.123 2.597 5.610 1.00 0.00 CA