USER MOD reduce.3.24.130724 H: found=0, std=0, add=342, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 343 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 11 THR OG1 : rot 124:sc= 0.898 USER MOD Set 1.2: A 16 TYR OH : rot -16:sc= 0.505 USER MOD Single : A 5 THR OG1 : rot 63:sc= -0.116 USER MOD Single : A 6 ASN : amide:sc= -2.92! C(o=-2.9!,f=-9.1!) USER MOD Single : A 12 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 15 LYS NZ :NH3+ 167:sc= 0 (180deg=-0.161) USER MOD Single : A 18 SER OG : rot 116:sc= 0.403 USER MOD Single : A 22 THR OG1 : rot 94:sc= 0.332 USER MOD Single : A 29 SER OG : rot 1:sc= 0.0654 USER MOD Single : A 33 ASN : amide:sc= -2.43 K(o=-2.4,f=-7.2!) USER MOD Single : A 35 LYS NZ :NH3+ -136:sc= 0.296 (180deg=-0.935) USER MOD Single : A 40 ASN : amide:sc= -0.402 K(o=-0.4,f=-9.2!) USER MOD Single : A 47 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 15 N ARG A 2 12.673 2.805 -10.666 1.00 0.00 N ATOM 16 CA ARG A 2 11.805 3.378 -11.737 1.00 0.00 C ATOM 17 C ARG A 2 10.378 3.327 -11.187 1.00 0.00 C ATOM 18 O ARG A 2 9.689 4.329 -11.146 1.00 0.00 O ATOM 19 CB ARG A 2 11.931 2.516 -13.008 1.00 0.00 C ATOM 20 CG ARG A 2 13.215 2.905 -13.771 1.00 0.00 C ATOM 21 CD ARG A 2 13.543 1.812 -14.809 1.00 0.00 C ATOM 22 NE ARG A 2 14.651 2.293 -15.693 1.00 0.00 N ATOM 23 CZ ARG A 2 15.861 2.503 -15.237 1.00 0.00 C ATOM 24 NH1 ARG A 2 16.242 2.014 -14.086 1.00 0.00 N ATOM 25 NH2 ARG A 2 16.673 3.213 -15.971 1.00 0.00 N ATOM 0 HA ARG A 2 12.086 4.398 -12.000 1.00 0.00 H new ATOM 0 HB2 ARG A 2 11.960 1.459 -12.742 1.00 0.00 H new ATOM 0 HB3 ARG A 2 11.059 2.660 -13.646 1.00 0.00 H new ATOM 0 HG2 ARG A 2 13.079 3.866 -14.268 1.00 0.00 H new ATOM 0 HG3 ARG A 2 14.045 3.021 -13.074 1.00 0.00 H new ATOM 0 HD2 ARG A 2 13.837 0.891 -14.305 1.00 0.00 H new ATOM 0 HD3 ARG A 2 12.660 1.582 -15.405 1.00 0.00 H new ATOM 0 HE ARG A 2 14.458 2.462 -16.680 1.00 0.00 H new ATOM 0 HH11 ARG A 2 15.593 1.459 -13.528 1.00 0.00 H new ATOM 0 HH12 ARG A 2 17.188 2.187 -13.746 1.00 0.00 H new ATOM 0 HH21 ARG A 2 16.358 3.584 -16.867 1.00 0.00 H new ATOM 0 HH22 ARG A 2 17.623 3.397 -15.648 1.00 0.00 H new ATOM 39 N ILE A 3 9.996 2.140 -10.779 1.00 0.00 N ATOM 40 CA ILE A 3 8.642 1.898 -10.208 1.00 0.00 C ATOM 41 C ILE A 3 8.606 2.537 -8.804 1.00 0.00 C ATOM 42 O ILE A 3 8.824 1.892 -7.795 1.00 0.00 O ATOM 43 CB ILE A 3 8.416 0.342 -10.181 1.00 0.00 C ATOM 44 CG1 ILE A 3 7.081 -0.017 -9.477 1.00 0.00 C ATOM 45 CG2 ILE A 3 9.586 -0.408 -9.493 1.00 0.00 C ATOM 46 CD1 ILE A 3 5.918 0.444 -10.363 1.00 0.00 C ATOM 0 H ILE A 3 10.587 1.309 -10.821 1.00 0.00 H new ATOM 0 HA ILE A 3 7.840 2.344 -10.796 1.00 0.00 H new ATOM 0 HB ILE A 3 8.372 0.018 -11.221 1.00 0.00 H new ATOM 0 HG12 ILE A 3 7.022 -1.092 -9.305 1.00 0.00 H new ATOM 0 HG13 ILE A 3 7.027 0.466 -8.501 1.00 0.00 H new ATOM 0 HG21 ILE A 3 9.385 -1.479 -9.498 1.00 0.00 H new ATOM 0 HG22 ILE A 3 10.512 -0.210 -10.032 1.00 0.00 H new ATOM 0 HG23 ILE A 3 9.684 -0.063 -8.464 1.00 0.00 H new ATOM 0 HD11 ILE A 3 4.973 0.198 -9.880 1.00 0.00 H new ATOM 0 HD12 ILE A 3 5.979 1.522 -10.512 1.00 0.00 H new ATOM 0 HD13 ILE A 3 5.974 -0.059 -11.328 1.00 0.00 H new ATOM 58 N CYS A 4 8.329 3.816 -8.809 1.00 0.00 N ATOM 59 CA CYS A 4 8.256 4.596 -7.540 1.00 0.00 C ATOM 60 C CYS A 4 6.831 4.662 -6.976 1.00 0.00 C ATOM 61 O CYS A 4 6.332 5.705 -6.595 1.00 0.00 O ATOM 62 CB CYS A 4 8.827 6.003 -7.835 1.00 0.00 C ATOM 63 SG CYS A 4 10.604 6.155 -7.547 1.00 0.00 S ATOM 0 H CYS A 4 8.148 4.360 -9.653 1.00 0.00 H new ATOM 0 HA CYS A 4 8.843 4.102 -6.766 1.00 0.00 H new ATOM 0 HB2 CYS A 4 8.615 6.259 -8.873 1.00 0.00 H new ATOM 0 HB3 CYS A 4 8.306 6.732 -7.214 1.00 0.00 H new ATOM 68 N THR A 5 6.224 3.505 -6.943 1.00 0.00 N ATOM 69 CA THR A 5 4.828 3.375 -6.419 1.00 0.00 C ATOM 70 C THR A 5 4.899 3.101 -4.915 1.00 0.00 C ATOM 71 O THR A 5 5.976 2.962 -4.367 1.00 0.00 O ATOM 72 CB THR A 5 4.108 2.207 -7.130 1.00 0.00 C ATOM 73 OG1 THR A 5 5.072 1.167 -7.237 1.00 0.00 O ATOM 74 CG2 THR A 5 3.770 2.582 -8.578 1.00 0.00 C ATOM 0 H THR A 5 6.641 2.630 -7.261 1.00 0.00 H new ATOM 0 HA THR A 5 4.272 4.294 -6.606 1.00 0.00 H new ATOM 0 HB THR A 5 3.203 1.943 -6.582 1.00 0.00 H new ATOM 0 HG1 THR A 5 5.339 0.875 -6.340 1.00 0.00 H new ATOM 0 HG21 THR A 5 3.264 1.747 -9.061 1.00 0.00 H new ATOM 0 HG22 THR A 5 3.117 3.455 -8.585 1.00 0.00 H new ATOM 0 HG23 THR A 5 4.688 2.811 -9.118 1.00 0.00 H new ATOM 82 N ASN A 6 3.746 3.030 -4.299 1.00 0.00 N ATOM 83 CA ASN A 6 3.690 2.767 -2.828 1.00 0.00 C ATOM 84 C ASN A 6 2.348 2.189 -2.366 1.00 0.00 C ATOM 85 O ASN A 6 1.317 2.383 -2.980 1.00 0.00 O ATOM 86 CB ASN A 6 3.961 4.085 -2.063 1.00 0.00 C ATOM 87 CG ASN A 6 2.952 5.191 -2.431 1.00 0.00 C ATOM 88 OD1 ASN A 6 2.317 5.173 -3.467 1.00 0.00 O ATOM 89 ND2 ASN A 6 2.780 6.183 -1.601 1.00 0.00 N ATOM 0 H ASN A 6 2.839 3.143 -4.752 1.00 0.00 H new ATOM 0 HA ASN A 6 4.453 2.019 -2.612 1.00 0.00 H new ATOM 0 HB2 ASN A 6 3.915 3.896 -0.990 1.00 0.00 H new ATOM 0 HB3 ASN A 6 4.971 4.430 -2.283 1.00 0.00 H new ATOM 0 HD21 ASN A 6 2.121 6.928 -1.826 1.00 0.00 H new ATOM 0 HD22 ASN A 6 3.305 6.214 -0.727 1.00 0.00 H new ATOM 96 N CYS A 7 2.450 1.489 -1.267 1.00 0.00 N ATOM 97 CA CYS A 7 1.283 0.824 -0.616 1.00 0.00 C ATOM 98 C CYS A 7 0.202 1.829 -0.182 1.00 0.00 C ATOM 99 O CYS A 7 -0.974 1.515 -0.175 1.00 0.00 O ATOM 100 CB CYS A 7 1.813 0.058 0.599 1.00 0.00 C ATOM 101 SG CYS A 7 0.631 -0.370 1.898 1.00 0.00 S ATOM 0 H CYS A 7 3.332 1.346 -0.775 1.00 0.00 H new ATOM 0 HA CYS A 7 0.807 0.154 -1.332 1.00 0.00 H new ATOM 0 HB2 CYS A 7 2.269 -0.865 0.242 1.00 0.00 H new ATOM 0 HB3 CYS A 7 2.608 0.652 1.050 1.00 0.00 H new ATOM 106 N CYS A 8 0.648 3.012 0.163 1.00 0.00 N ATOM 107 CA CYS A 8 -0.273 4.098 0.613 1.00 0.00 C ATOM 108 C CYS A 8 -1.235 4.508 -0.499 1.00 0.00 C ATOM 109 O CYS A 8 -2.440 4.472 -0.335 1.00 0.00 O ATOM 110 CB CYS A 8 0.568 5.299 1.037 1.00 0.00 C ATOM 111 SG CYS A 8 -0.299 6.772 1.628 1.00 0.00 S ATOM 0 H CYS A 8 1.634 3.274 0.151 1.00 0.00 H new ATOM 0 HA CYS A 8 -0.870 3.733 1.449 1.00 0.00 H new ATOM 0 HB2 CYS A 8 1.246 4.971 1.825 1.00 0.00 H new ATOM 0 HB3 CYS A 8 1.185 5.592 0.187 1.00 0.00 H new ATOM 116 N ALA A 9 -0.642 4.884 -1.599 1.00 0.00 N ATOM 117 CA ALA A 9 -1.433 5.321 -2.791 1.00 0.00 C ATOM 118 C ALA A 9 -1.905 4.135 -3.655 1.00 0.00 C ATOM 119 O ALA A 9 -2.103 4.296 -4.844 1.00 0.00 O ATOM 120 CB ALA A 9 -0.552 6.275 -3.618 1.00 0.00 C ATOM 0 H ALA A 9 0.370 4.908 -1.727 1.00 0.00 H new ATOM 0 HA ALA A 9 -2.337 5.824 -2.449 1.00 0.00 H new ATOM 0 HB1 ALA A 9 -1.104 6.611 -4.496 1.00 0.00 H new ATOM 0 HB2 ALA A 9 -0.279 7.137 -3.010 1.00 0.00 H new ATOM 0 HB3 ALA A 9 0.351 5.753 -3.935 1.00 0.00 H new ATOM 126 N GLY A 10 -2.077 2.994 -3.027 1.00 0.00 N ATOM 127 CA GLY A 10 -2.531 1.762 -3.746 1.00 0.00 C ATOM 128 C GLY A 10 -3.988 1.836 -4.244 1.00 0.00 C ATOM 129 O GLY A 10 -4.399 2.839 -4.793 1.00 0.00 O ATOM 0 H GLY A 10 -1.918 2.864 -2.028 1.00 0.00 H new ATOM 0 HA2 GLY A 10 -1.874 1.586 -4.598 1.00 0.00 H new ATOM 0 HA3 GLY A 10 -2.427 0.905 -3.081 1.00 0.00 H new ATOM 133 N THR A 11 -4.717 0.762 -4.037 1.00 0.00 N ATOM 134 CA THR A 11 -6.157 0.675 -4.463 1.00 0.00 C ATOM 135 C THR A 11 -6.976 -0.245 -3.544 1.00 0.00 C ATOM 136 O THR A 11 -6.737 -1.435 -3.501 1.00 0.00 O ATOM 137 CB THR A 11 -6.248 0.134 -5.919 1.00 0.00 C ATOM 138 OG1 THR A 11 -5.343 -0.960 -5.980 1.00 0.00 O ATOM 139 CG2 THR A 11 -5.706 1.140 -6.952 1.00 0.00 C ATOM 0 H THR A 11 -4.366 -0.079 -3.579 1.00 0.00 H new ATOM 0 HA THR A 11 -6.571 1.681 -4.401 1.00 0.00 H new ATOM 0 HB THR A 11 -7.290 -0.096 -6.140 1.00 0.00 H new ATOM 0 HG1 THR A 11 -5.820 -1.763 -6.277 1.00 0.00 H new ATOM 0 HG21 THR A 11 -5.791 0.716 -7.952 1.00 0.00 H new ATOM 0 HG22 THR A 11 -6.283 2.063 -6.899 1.00 0.00 H new ATOM 0 HG23 THR A 11 -4.659 1.354 -6.737 1.00 0.00 H new ATOM 147 N LYS A 12 -7.923 0.337 -2.842 1.00 0.00 N ATOM 148 CA LYS A 12 -8.808 -0.423 -1.901 1.00 0.00 C ATOM 149 C LYS A 12 -9.368 -1.708 -2.534 1.00 0.00 C ATOM 150 O LYS A 12 -10.277 -1.666 -3.340 1.00 0.00 O ATOM 151 CB LYS A 12 -9.960 0.518 -1.461 1.00 0.00 C ATOM 152 CG LYS A 12 -10.922 -0.187 -0.465 1.00 0.00 C ATOM 153 CD LYS A 12 -12.254 -0.576 -1.165 1.00 0.00 C ATOM 154 CE LYS A 12 -12.510 -2.083 -0.989 1.00 0.00 C ATOM 155 NZ LYS A 12 -13.757 -2.475 -1.702 1.00 0.00 N ATOM 0 H LYS A 12 -8.123 1.336 -2.885 1.00 0.00 H new ATOM 0 HA LYS A 12 -8.220 -0.740 -1.040 1.00 0.00 H new ATOM 0 HB2 LYS A 12 -9.544 1.412 -0.996 1.00 0.00 H new ATOM 0 HB3 LYS A 12 -10.519 0.846 -2.338 1.00 0.00 H new ATOM 0 HG2 LYS A 12 -10.444 -1.080 -0.061 1.00 0.00 H new ATOM 0 HG3 LYS A 12 -11.128 0.473 0.377 1.00 0.00 H new ATOM 0 HD2 LYS A 12 -13.080 -0.005 -0.741 1.00 0.00 H new ATOM 0 HD3 LYS A 12 -12.206 -0.327 -2.225 1.00 0.00 H new ATOM 0 HE2 LYS A 12 -11.665 -2.651 -1.378 1.00 0.00 H new ATOM 0 HE3 LYS A 12 -12.596 -2.324 0.070 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 -13.922 -3.494 -1.578 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 -14.562 -1.944 -1.312 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 -13.660 -2.261 -2.715 1.00 0.00 H new ATOM 169 N GLY A 13 -8.780 -2.808 -2.133 1.00 0.00 N ATOM 170 CA GLY A 13 -9.202 -4.149 -2.644 1.00 0.00 C ATOM 171 C GLY A 13 -8.047 -4.994 -3.197 1.00 0.00 C ATOM 172 O GLY A 13 -8.093 -6.206 -3.092 1.00 0.00 O ATOM 0 H GLY A 13 -8.012 -2.833 -1.462 1.00 0.00 H new ATOM 0 HA2 GLY A 13 -9.687 -4.698 -1.837 1.00 0.00 H new ATOM 0 HA3 GLY A 13 -9.946 -4.011 -3.428 1.00 0.00 H new ATOM 176 N CYS A 14 -7.044 -4.360 -3.760 1.00 0.00 N ATOM 177 CA CYS A 14 -5.897 -5.148 -4.321 1.00 0.00 C ATOM 178 C CYS A 14 -4.846 -5.466 -3.256 1.00 0.00 C ATOM 179 O CYS A 14 -4.777 -4.806 -2.238 1.00 0.00 O ATOM 180 CB CYS A 14 -5.261 -4.346 -5.457 1.00 0.00 C ATOM 181 SG CYS A 14 -6.267 -4.130 -6.945 1.00 0.00 S ATOM 0 H CYS A 14 -6.969 -3.347 -3.855 1.00 0.00 H new ATOM 0 HA CYS A 14 -6.280 -6.099 -4.691 1.00 0.00 H new ATOM 0 HB2 CYS A 14 -4.999 -3.359 -5.075 1.00 0.00 H new ATOM 0 HB3 CYS A 14 -4.329 -4.835 -5.742 1.00 0.00 H new ATOM 186 N LYS A 15 -4.066 -6.482 -3.536 1.00 0.00 N ATOM 187 CA LYS A 15 -2.988 -6.915 -2.595 1.00 0.00 C ATOM 188 C LYS A 15 -1.627 -6.632 -3.236 1.00 0.00 C ATOM 189 O LYS A 15 -1.086 -7.449 -3.956 1.00 0.00 O ATOM 190 CB LYS A 15 -3.167 -8.425 -2.303 1.00 0.00 C ATOM 191 CG LYS A 15 -4.605 -8.675 -1.782 1.00 0.00 C ATOM 192 CD LYS A 15 -4.616 -9.835 -0.763 1.00 0.00 C ATOM 193 CE LYS A 15 -5.949 -9.820 0.013 1.00 0.00 C ATOM 194 NZ LYS A 15 -7.105 -9.965 -0.922 1.00 0.00 N ATOM 0 H LYS A 15 -4.133 -7.037 -4.389 1.00 0.00 H new ATOM 0 HA LYS A 15 -3.045 -6.367 -1.654 1.00 0.00 H new ATOM 0 HB2 LYS A 15 -2.989 -9.006 -3.208 1.00 0.00 H new ATOM 0 HB3 LYS A 15 -2.437 -8.754 -1.564 1.00 0.00 H new ATOM 0 HG2 LYS A 15 -4.992 -7.769 -1.315 1.00 0.00 H new ATOM 0 HG3 LYS A 15 -5.265 -8.910 -2.617 1.00 0.00 H new ATOM 0 HD2 LYS A 15 -4.493 -10.788 -1.278 1.00 0.00 H new ATOM 0 HD3 LYS A 15 -3.779 -9.735 -0.072 1.00 0.00 H new ATOM 0 HE2 LYS A 15 -5.960 -10.630 0.742 1.00 0.00 H new ATOM 0 HE3 LYS A 15 -6.041 -8.888 0.571 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 -7.967 -10.173 -0.379 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 -7.235 -9.080 -1.453 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 -6.919 -10.743 -1.587 1.00 0.00 H new ATOM 208 N TYR A 16 -1.118 -5.459 -2.945 1.00 0.00 N ATOM 209 CA TYR A 16 0.206 -5.024 -3.489 1.00 0.00 C ATOM 210 C TYR A 16 1.259 -6.043 -3.068 1.00 0.00 C ATOM 211 O TYR A 16 1.421 -6.331 -1.902 1.00 0.00 O ATOM 212 CB TYR A 16 0.504 -3.616 -2.934 1.00 0.00 C ATOM 213 CG TYR A 16 -0.303 -2.647 -3.816 1.00 0.00 C ATOM 214 CD1 TYR A 16 -1.677 -2.566 -3.679 1.00 0.00 C ATOM 215 CD2 TYR A 16 0.320 -1.862 -4.766 1.00 0.00 C ATOM 216 CE1 TYR A 16 -2.414 -1.721 -4.477 1.00 0.00 C ATOM 217 CE2 TYR A 16 -0.421 -1.015 -5.566 1.00 0.00 C ATOM 218 CZ TYR A 16 -1.792 -0.941 -5.427 1.00 0.00 C ATOM 219 OH TYR A 16 -2.536 -0.099 -6.229 1.00 0.00 O ATOM 0 H TYR A 16 -1.573 -4.773 -2.343 1.00 0.00 H new ATOM 0 HA TYR A 16 0.207 -4.974 -4.578 1.00 0.00 H new ATOM 0 HB2 TYR A 16 0.207 -3.535 -1.888 1.00 0.00 H new ATOM 0 HB3 TYR A 16 1.570 -3.393 -2.980 1.00 0.00 H new ATOM 0 HD1 TYR A 16 -2.177 -3.172 -2.938 1.00 0.00 H new ATOM 0 HD2 TYR A 16 1.392 -1.911 -4.884 1.00 0.00 H new ATOM 0 HE1 TYR A 16 -3.486 -1.669 -4.358 1.00 0.00 H new ATOM 0 HE2 TYR A 16 0.076 -0.406 -6.306 1.00 0.00 H new ATOM 0 HH TYR A 16 -3.481 -0.354 -6.182 1.00 0.00 H new ATOM 229 N PHE A 17 1.945 -6.555 -4.052 1.00 0.00 N ATOM 230 CA PHE A 17 3.004 -7.574 -3.825 1.00 0.00 C ATOM 231 C PHE A 17 4.245 -7.340 -4.704 1.00 0.00 C ATOM 232 O PHE A 17 4.184 -6.705 -5.744 1.00 0.00 O ATOM 233 CB PHE A 17 2.253 -8.906 -4.074 1.00 0.00 C ATOM 234 CG PHE A 17 3.087 -10.052 -4.639 1.00 0.00 C ATOM 235 CD1 PHE A 17 3.620 -9.955 -5.904 1.00 0.00 C ATOM 236 CD2 PHE A 17 3.299 -11.197 -3.900 1.00 0.00 C ATOM 237 CE1 PHE A 17 4.353 -10.986 -6.425 1.00 0.00 C ATOM 238 CE2 PHE A 17 4.033 -12.234 -4.420 1.00 0.00 C ATOM 239 CZ PHE A 17 4.562 -12.127 -5.690 1.00 0.00 C ATOM 0 H PHE A 17 1.810 -6.301 -5.031 1.00 0.00 H new ATOM 0 HA PHE A 17 3.444 -7.549 -2.828 1.00 0.00 H new ATOM 0 HB2 PHE A 17 1.814 -9.234 -3.132 1.00 0.00 H new ATOM 0 HB3 PHE A 17 1.428 -8.712 -4.759 1.00 0.00 H new ATOM 0 HD1 PHE A 17 3.459 -9.061 -6.488 1.00 0.00 H new ATOM 0 HD2 PHE A 17 2.885 -11.278 -2.906 1.00 0.00 H new ATOM 0 HE1 PHE A 17 4.769 -10.902 -7.418 1.00 0.00 H new ATOM 0 HE2 PHE A 17 4.196 -13.129 -3.838 1.00 0.00 H new ATOM 0 HZ PHE A 17 5.140 -12.940 -6.105 1.00 0.00 H new ATOM 249 N SER A 18 5.336 -7.889 -4.220 1.00 0.00 N ATOM 250 CA SER A 18 6.660 -7.793 -4.889 1.00 0.00 C ATOM 251 C SER A 18 7.019 -9.090 -5.647 1.00 0.00 C ATOM 252 O SER A 18 6.961 -10.181 -5.108 1.00 0.00 O ATOM 253 CB SER A 18 7.683 -7.485 -3.801 1.00 0.00 C ATOM 254 OG SER A 18 7.743 -8.637 -2.979 1.00 0.00 O ATOM 0 H SER A 18 5.354 -8.421 -3.350 1.00 0.00 H new ATOM 0 HA SER A 18 6.646 -7.006 -5.643 1.00 0.00 H new ATOM 0 HB2 SER A 18 8.658 -7.265 -4.235 1.00 0.00 H new ATOM 0 HB3 SER A 18 7.386 -6.610 -3.224 1.00 0.00 H new ATOM 0 HG SER A 18 8.637 -9.034 -3.037 1.00 0.00 H new ATOM 260 N ASP A 19 7.404 -8.862 -6.878 1.00 0.00 N ATOM 261 CA ASP A 19 7.810 -9.912 -7.877 1.00 0.00 C ATOM 262 C ASP A 19 8.632 -11.111 -7.374 1.00 0.00 C ATOM 263 O ASP A 19 8.494 -12.197 -7.906 1.00 0.00 O ATOM 264 CB ASP A 19 8.619 -9.233 -9.007 1.00 0.00 C ATOM 265 CG ASP A 19 9.706 -8.330 -8.382 1.00 0.00 C ATOM 266 OD1 ASP A 19 10.761 -8.873 -8.100 1.00 0.00 O ATOM 267 OD2 ASP A 19 9.428 -7.152 -8.217 1.00 0.00 O ATOM 0 H ASP A 19 7.457 -7.918 -7.260 1.00 0.00 H new ATOM 0 HA ASP A 19 6.859 -10.343 -8.191 1.00 0.00 H new ATOM 0 HB2 ASP A 19 9.079 -9.988 -9.645 1.00 0.00 H new ATOM 0 HB3 ASP A 19 7.957 -8.641 -9.639 1.00 0.00 H new ATOM 272 N ASP A 20 9.453 -10.889 -6.382 1.00 0.00 N ATOM 273 CA ASP A 20 10.303 -11.992 -5.822 1.00 0.00 C ATOM 274 C ASP A 20 9.461 -13.180 -5.336 1.00 0.00 C ATOM 275 O ASP A 20 9.924 -14.304 -5.347 1.00 0.00 O ATOM 276 CB ASP A 20 11.133 -11.431 -4.657 1.00 0.00 C ATOM 277 CG ASP A 20 10.208 -10.629 -3.729 1.00 0.00 C ATOM 278 OD1 ASP A 20 9.621 -11.267 -2.873 1.00 0.00 O ATOM 279 OD2 ASP A 20 10.148 -9.432 -3.940 1.00 0.00 O ATOM 0 H ASP A 20 9.575 -9.984 -5.929 1.00 0.00 H new ATOM 0 HA ASP A 20 10.953 -12.361 -6.616 1.00 0.00 H new ATOM 0 HB2 ASP A 20 11.607 -12.243 -4.106 1.00 0.00 H new ATOM 0 HB3 ASP A 20 11.932 -10.794 -5.036 1.00 0.00 H new ATOM 284 N GLY A 21 8.251 -12.886 -4.924 1.00 0.00 N ATOM 285 CA GLY A 21 7.323 -13.943 -4.426 1.00 0.00 C ATOM 286 C GLY A 21 6.853 -13.634 -3.009 1.00 0.00 C ATOM 287 O GLY A 21 6.656 -14.549 -2.232 1.00 0.00 O ATOM 0 H GLY A 21 7.864 -11.942 -4.913 1.00 0.00 H new ATOM 0 HA2 GLY A 21 6.462 -14.018 -5.090 1.00 0.00 H new ATOM 0 HA3 GLY A 21 7.825 -14.910 -4.444 1.00 0.00 H new ATOM 291 N THR A 22 6.686 -12.368 -2.698 1.00 0.00 N ATOM 292 CA THR A 22 6.228 -12.007 -1.320 1.00 0.00 C ATOM 293 C THR A 22 5.222 -10.857 -1.329 1.00 0.00 C ATOM 294 O THR A 22 5.388 -9.889 -2.043 1.00 0.00 O ATOM 295 CB THR A 22 7.442 -11.599 -0.500 1.00 0.00 C ATOM 296 OG1 THR A 22 8.364 -12.668 -0.636 1.00 0.00 O ATOM 297 CG2 THR A 22 7.143 -11.524 1.010 1.00 0.00 C ATOM 0 H THR A 22 6.845 -11.582 -3.329 1.00 0.00 H new ATOM 0 HA THR A 22 5.731 -12.876 -0.888 1.00 0.00 H new ATOM 0 HB THR A 22 7.785 -10.624 -0.845 1.00 0.00 H new ATOM 0 HG1 THR A 22 8.978 -12.478 -1.376 1.00 0.00 H new ATOM 0 HG21 THR A 22 8.045 -11.228 1.545 1.00 0.00 H new ATOM 0 HG22 THR A 22 6.358 -10.790 1.189 1.00 0.00 H new ATOM 0 HG23 THR A 22 6.814 -12.501 1.365 1.00 0.00 H new ATOM 305 N PHE A 23 4.205 -11.008 -0.525 1.00 0.00 N ATOM 306 CA PHE A 23 3.148 -9.966 -0.419 1.00 0.00 C ATOM 307 C PHE A 23 3.789 -8.769 0.306 1.00 0.00 C ATOM 308 O PHE A 23 4.582 -8.955 1.209 1.00 0.00 O ATOM 309 CB PHE A 23 2.006 -10.621 0.349 1.00 0.00 C ATOM 310 CG PHE A 23 1.051 -9.594 0.979 1.00 0.00 C ATOM 311 CD1 PHE A 23 -0.038 -9.114 0.273 1.00 0.00 C ATOM 312 CD2 PHE A 23 1.269 -9.145 2.268 1.00 0.00 C ATOM 313 CE1 PHE A 23 -0.894 -8.200 0.851 1.00 0.00 C ATOM 314 CE2 PHE A 23 0.414 -8.231 2.844 1.00 0.00 C ATOM 315 CZ PHE A 23 -0.668 -7.758 2.136 1.00 0.00 C ATOM 0 H PHE A 23 4.061 -11.823 0.072 1.00 0.00 H new ATOM 0 HA PHE A 23 2.753 -9.597 -1.365 1.00 0.00 H new ATOM 0 HB2 PHE A 23 1.444 -11.268 -0.325 1.00 0.00 H new ATOM 0 HB3 PHE A 23 2.418 -11.257 1.133 1.00 0.00 H new ATOM 0 HD1 PHE A 23 -0.218 -9.457 -0.735 1.00 0.00 H new ATOM 0 HD2 PHE A 23 2.116 -9.513 2.828 1.00 0.00 H new ATOM 0 HE1 PHE A 23 -1.743 -7.830 0.295 1.00 0.00 H new ATOM 0 HE2 PHE A 23 0.593 -7.885 3.851 1.00 0.00 H new ATOM 0 HZ PHE A 23 -1.338 -7.042 2.587 1.00 0.00 H new ATOM 325 N VAL A 24 3.425 -7.582 -0.106 1.00 0.00 N ATOM 326 CA VAL A 24 3.984 -6.338 0.510 1.00 0.00 C ATOM 327 C VAL A 24 2.941 -5.674 1.421 1.00 0.00 C ATOM 328 O VAL A 24 3.227 -5.346 2.556 1.00 0.00 O ATOM 329 CB VAL A 24 4.417 -5.413 -0.666 1.00 0.00 C ATOM 330 CG1 VAL A 24 5.020 -4.088 -0.165 1.00 0.00 C ATOM 331 CG2 VAL A 24 5.495 -6.134 -1.508 1.00 0.00 C ATOM 0 H VAL A 24 2.753 -7.418 -0.856 1.00 0.00 H new ATOM 0 HA VAL A 24 4.843 -6.554 1.146 1.00 0.00 H new ATOM 0 HB VAL A 24 3.526 -5.194 -1.255 1.00 0.00 H new ATOM 0 HG11 VAL A 24 5.308 -3.474 -1.018 1.00 0.00 H new ATOM 0 HG12 VAL A 24 4.281 -3.555 0.433 1.00 0.00 H new ATOM 0 HG13 VAL A 24 5.899 -4.296 0.446 1.00 0.00 H new ATOM 0 HG21 VAL A 24 5.802 -5.491 -2.333 1.00 0.00 H new ATOM 0 HG22 VAL A 24 6.358 -6.357 -0.881 1.00 0.00 H new ATOM 0 HG23 VAL A 24 5.086 -7.063 -1.905 1.00 0.00 H new ATOM 341 N CYS A 25 1.762 -5.505 0.879 1.00 0.00 N ATOM 342 CA CYS A 25 0.626 -4.873 1.620 1.00 0.00 C ATOM 343 C CYS A 25 -0.648 -4.910 0.764 1.00 0.00 C ATOM 344 O CYS A 25 -0.645 -5.422 -0.337 1.00 0.00 O ATOM 345 CB CYS A 25 0.945 -3.405 1.951 1.00 0.00 C ATOM 346 SG CYS A 25 -0.117 -2.122 1.236 1.00 0.00 S ATOM 0 H CYS A 25 1.533 -5.787 -0.074 1.00 0.00 H new ATOM 0 HA CYS A 25 0.475 -5.433 2.543 1.00 0.00 H new ATOM 0 HB2 CYS A 25 0.919 -3.294 3.035 1.00 0.00 H new ATOM 0 HB3 CYS A 25 1.969 -3.206 1.634 1.00 0.00 H new ATOM 351 N GLU A 26 -1.698 -4.361 1.315 1.00 0.00 N ATOM 352 CA GLU A 26 -3.017 -4.307 0.615 1.00 0.00 C ATOM 353 C GLU A 26 -3.323 -2.835 0.341 1.00 0.00 C ATOM 354 O GLU A 26 -3.270 -2.020 1.244 1.00 0.00 O ATOM 355 CB GLU A 26 -4.107 -4.914 1.517 1.00 0.00 C ATOM 356 CG GLU A 26 -4.432 -6.358 1.050 1.00 0.00 C ATOM 357 CD GLU A 26 -4.603 -7.300 2.255 1.00 0.00 C ATOM 358 OE1 GLU A 26 -5.530 -7.058 3.012 1.00 0.00 O ATOM 359 OE2 GLU A 26 -3.797 -8.213 2.351 1.00 0.00 O ATOM 0 H GLU A 26 -1.697 -3.938 2.243 1.00 0.00 H new ATOM 0 HA GLU A 26 -2.990 -4.874 -0.316 1.00 0.00 H new ATOM 0 HB2 GLU A 26 -3.770 -4.924 2.554 1.00 0.00 H new ATOM 0 HB3 GLU A 26 -5.006 -4.299 1.480 1.00 0.00 H new ATOM 0 HG2 GLU A 26 -5.344 -6.355 0.454 1.00 0.00 H new ATOM 0 HG3 GLU A 26 -3.632 -6.725 0.407 1.00 0.00 H new ATOM 366 N GLY A 27 -3.630 -2.547 -0.899 1.00 0.00 N ATOM 367 CA GLY A 27 -3.956 -1.152 -1.321 1.00 0.00 C ATOM 368 C GLY A 27 -5.004 -0.550 -0.386 1.00 0.00 C ATOM 369 O GLY A 27 -6.131 -1.000 -0.374 1.00 0.00 O ATOM 0 H GLY A 27 -3.669 -3.235 -1.651 1.00 0.00 H new ATOM 0 HA2 GLY A 27 -3.054 -0.541 -1.310 1.00 0.00 H new ATOM 0 HA3 GLY A 27 -4.329 -1.152 -2.345 1.00 0.00 H new ATOM 373 N GLU A 28 -4.584 0.438 0.364 1.00 0.00 N ATOM 374 CA GLU A 28 -5.492 1.130 1.332 1.00 0.00 C ATOM 375 C GLU A 28 -6.144 2.410 0.771 1.00 0.00 C ATOM 376 O GLU A 28 -6.887 3.068 1.476 1.00 0.00 O ATOM 377 CB GLU A 28 -4.662 1.466 2.603 1.00 0.00 C ATOM 378 CG GLU A 28 -5.411 1.006 3.876 1.00 0.00 C ATOM 379 CD GLU A 28 -6.707 1.820 4.053 1.00 0.00 C ATOM 380 OE1 GLU A 28 -6.593 2.919 4.573 1.00 0.00 O ATOM 381 OE2 GLU A 28 -7.738 1.302 3.657 1.00 0.00 O ATOM 0 H GLU A 28 -3.631 0.802 0.346 1.00 0.00 H new ATOM 0 HA GLU A 28 -6.320 0.457 1.555 1.00 0.00 H new ATOM 0 HB2 GLU A 28 -3.689 0.977 2.549 1.00 0.00 H new ATOM 0 HB3 GLU A 28 -4.477 2.539 2.651 1.00 0.00 H new ATOM 0 HG2 GLU A 28 -5.647 -0.056 3.805 1.00 0.00 H new ATOM 0 HG3 GLU A 28 -4.771 1.133 4.749 1.00 0.00 H new ATOM 388 N SER A 29 -5.868 2.740 -0.467 1.00 0.00 N ATOM 389 CA SER A 29 -6.465 3.967 -1.077 1.00 0.00 C ATOM 390 C SER A 29 -7.989 3.827 -1.174 1.00 0.00 C ATOM 391 O SER A 29 -8.496 3.147 -2.045 1.00 0.00 O ATOM 392 CB SER A 29 -5.874 4.150 -2.462 1.00 0.00 C ATOM 393 OG SER A 29 -4.502 4.421 -2.226 1.00 0.00 O ATOM 0 H SER A 29 -5.252 2.209 -1.083 1.00 0.00 H new ATOM 0 HA SER A 29 -6.241 4.834 -0.455 1.00 0.00 H new ATOM 0 HB2 SER A 29 -6.003 3.255 -3.071 1.00 0.00 H new ATOM 0 HB3 SER A 29 -6.355 4.970 -2.994 1.00 0.00 H new ATOM 0 HG SER A 29 -4.324 4.394 -1.263 1.00 0.00 H new ATOM 399 N ASP A 30 -8.656 4.488 -0.264 1.00 0.00 N ATOM 400 CA ASP A 30 -10.146 4.463 -0.208 1.00 0.00 C ATOM 401 C ASP A 30 -10.785 5.413 -1.253 1.00 0.00 C ATOM 402 O ASP A 30 -10.330 6.533 -1.401 1.00 0.00 O ATOM 403 CB ASP A 30 -10.557 4.852 1.242 1.00 0.00 C ATOM 404 CG ASP A 30 -11.898 5.610 1.254 1.00 0.00 C ATOM 405 OD1 ASP A 30 -12.930 4.962 1.315 1.00 0.00 O ATOM 406 OD2 ASP A 30 -11.782 6.824 1.193 1.00 0.00 O ATOM 0 H ASP A 30 -8.218 5.058 0.460 1.00 0.00 H new ATOM 0 HA ASP A 30 -10.512 3.467 -0.457 1.00 0.00 H new ATOM 0 HB2 ASP A 30 -10.638 3.953 1.854 1.00 0.00 H new ATOM 0 HB3 ASP A 30 -9.781 5.473 1.689 1.00 0.00 H new ATOM 411 N PRO A 31 -11.818 4.949 -1.933 1.00 0.00 N ATOM 412 CA PRO A 31 -12.588 5.789 -2.888 1.00 0.00 C ATOM 413 C PRO A 31 -13.346 6.891 -2.127 1.00 0.00 C ATOM 414 O PRO A 31 -14.487 6.726 -1.743 1.00 0.00 O ATOM 415 CB PRO A 31 -13.525 4.823 -3.629 1.00 0.00 C ATOM 416 CG PRO A 31 -13.508 3.486 -2.839 1.00 0.00 C ATOM 417 CD PRO A 31 -12.337 3.554 -1.841 1.00 0.00 C ATOM 0 HA PRO A 31 -11.950 6.310 -3.602 1.00 0.00 H new ATOM 0 HB2 PRO A 31 -14.535 5.228 -3.681 1.00 0.00 H new ATOM 0 HB3 PRO A 31 -13.190 4.670 -4.655 1.00 0.00 H new ATOM 0 HG2 PRO A 31 -14.452 3.339 -2.314 1.00 0.00 H new ATOM 0 HG3 PRO A 31 -13.386 2.641 -3.517 1.00 0.00 H new ATOM 0 HD2 PRO A 31 -12.670 3.325 -0.829 1.00 0.00 H new ATOM 0 HD3 PRO A 31 -11.563 2.829 -2.094 1.00 0.00 H new ATOM 425 N ARG A 32 -12.643 7.977 -1.940 1.00 0.00 N ATOM 426 CA ARG A 32 -13.148 9.193 -1.234 1.00 0.00 C ATOM 427 C ARG A 32 -11.933 10.076 -0.946 1.00 0.00 C ATOM 428 O ARG A 32 -11.971 11.268 -1.184 1.00 0.00 O ATOM 429 CB ARG A 32 -13.843 8.822 0.114 1.00 0.00 C ATOM 430 CG ARG A 32 -15.304 9.283 0.035 1.00 0.00 C ATOM 431 CD ARG A 32 -16.090 8.768 1.258 1.00 0.00 C ATOM 432 NE ARG A 32 -17.164 7.854 0.763 1.00 0.00 N ATOM 433 CZ ARG A 32 -17.151 6.588 1.082 1.00 0.00 C ATOM 434 NH1 ARG A 32 -16.405 5.768 0.396 1.00 0.00 N ATOM 435 NH2 ARG A 32 -17.887 6.188 2.082 1.00 0.00 N ATOM 0 H ARG A 32 -11.682 8.073 -2.269 1.00 0.00 H new ATOM 0 HA ARG A 32 -13.885 9.702 -1.855 1.00 0.00 H new ATOM 0 HB2 ARG A 32 -13.791 7.747 0.287 1.00 0.00 H new ATOM 0 HB3 ARG A 32 -13.336 9.304 0.950 1.00 0.00 H new ATOM 0 HG2 ARG A 32 -15.348 10.371 -0.003 1.00 0.00 H new ATOM 0 HG3 ARG A 32 -15.761 8.913 -0.883 1.00 0.00 H new ATOM 0 HD2 ARG A 32 -15.426 8.241 1.943 1.00 0.00 H new ATOM 0 HD3 ARG A 32 -16.523 9.601 1.811 1.00 0.00 H new ATOM 0 HE ARG A 32 -17.911 8.221 0.173 1.00 0.00 H new ATOM 0 HH11 ARG A 32 -15.841 6.118 -0.379 1.00 0.00 H new ATOM 0 HH12 ARG A 32 -16.385 4.776 0.634 1.00 0.00 H new ATOM 0 HH21 ARG A 32 -18.457 6.860 2.597 1.00 0.00 H new ATOM 0 HH22 ARG A 32 -17.893 5.204 2.349 1.00 0.00 H new ATOM 449 N ASN A 33 -10.888 9.464 -0.440 1.00 0.00 N ATOM 450 CA ASN A 33 -9.650 10.234 -0.126 1.00 0.00 C ATOM 451 C ASN A 33 -8.803 10.287 -1.421 1.00 0.00 C ATOM 452 O ASN A 33 -8.629 9.264 -2.056 1.00 0.00 O ATOM 453 CB ASN A 33 -8.888 9.519 1.031 1.00 0.00 C ATOM 454 CG ASN A 33 -8.126 8.276 0.552 1.00 0.00 C ATOM 455 OD1 ASN A 33 -8.614 7.170 0.618 1.00 0.00 O ATOM 456 ND2 ASN A 33 -6.924 8.415 0.063 1.00 0.00 N ATOM 0 H ASN A 33 -10.842 8.466 -0.233 1.00 0.00 H new ATOM 0 HA ASN A 33 -9.872 11.249 0.203 1.00 0.00 H new ATOM 0 HB2 ASN A 33 -8.187 10.218 1.487 1.00 0.00 H new ATOM 0 HB3 ASN A 33 -9.598 9.230 1.806 1.00 0.00 H new ATOM 0 HD21 ASN A 33 -6.406 7.597 -0.258 1.00 0.00 H new ATOM 0 HD22 ASN A 33 -6.502 9.342 0.002 1.00 0.00 H new ATOM 463 N PRO A 34 -8.309 11.449 -1.791 1.00 0.00 N ATOM 464 CA PRO A 34 -7.361 11.589 -2.929 1.00 0.00 C ATOM 465 C PRO A 34 -5.941 11.141 -2.513 1.00 0.00 C ATOM 466 O PRO A 34 -5.034 11.950 -2.480 1.00 0.00 O ATOM 467 CB PRO A 34 -7.448 13.073 -3.319 1.00 0.00 C ATOM 468 CG PRO A 34 -7.971 13.813 -2.053 1.00 0.00 C ATOM 469 CD PRO A 34 -8.634 12.750 -1.147 1.00 0.00 C ATOM 0 HA PRO A 34 -7.606 10.954 -3.780 1.00 0.00 H new ATOM 0 HB2 PRO A 34 -6.473 13.456 -3.621 1.00 0.00 H new ATOM 0 HB3 PRO A 34 -8.123 13.217 -4.163 1.00 0.00 H new ATOM 0 HG2 PRO A 34 -7.152 14.308 -1.531 1.00 0.00 H new ATOM 0 HG3 PRO A 34 -8.688 14.587 -2.328 1.00 0.00 H new ATOM 0 HD2 PRO A 34 -8.244 12.797 -0.130 1.00 0.00 H new ATOM 0 HD3 PRO A 34 -9.711 12.901 -1.082 1.00 0.00 H new ATOM 477 N LYS A 35 -5.813 9.865 -2.217 1.00 0.00 N ATOM 478 CA LYS A 35 -4.513 9.231 -1.790 1.00 0.00 C ATOM 479 C LYS A 35 -3.535 10.212 -1.113 1.00 0.00 C ATOM 480 O LYS A 35 -2.676 10.795 -1.749 1.00 0.00 O ATOM 481 CB LYS A 35 -3.837 8.571 -3.041 1.00 0.00 C ATOM 482 CG LYS A 35 -4.000 9.434 -4.323 1.00 0.00 C ATOM 483 CD LYS A 35 -3.147 8.850 -5.473 1.00 0.00 C ATOM 484 CE LYS A 35 -3.816 7.581 -6.059 1.00 0.00 C ATOM 485 NZ LYS A 35 -2.792 6.719 -6.717 1.00 0.00 N ATOM 0 H LYS A 35 -6.591 9.207 -2.256 1.00 0.00 H new ATOM 0 HA LYS A 35 -4.753 8.483 -1.034 1.00 0.00 H new ATOM 0 HB2 LYS A 35 -2.776 8.419 -2.840 1.00 0.00 H new ATOM 0 HB3 LYS A 35 -4.274 7.587 -3.210 1.00 0.00 H new ATOM 0 HG2 LYS A 35 -5.049 9.465 -4.618 1.00 0.00 H new ATOM 0 HG3 LYS A 35 -3.696 10.461 -4.120 1.00 0.00 H new ATOM 0 HD2 LYS A 35 -3.023 9.597 -6.257 1.00 0.00 H new ATOM 0 HD3 LYS A 35 -2.150 8.605 -5.106 1.00 0.00 H new ATOM 0 HE2 LYS A 35 -4.316 7.025 -5.266 1.00 0.00 H new ATOM 0 HE3 LYS A 35 -4.582 7.865 -6.781 1.00 0.00 H new ATOM 0 HZ1 LYS A 35 -3.159 6.379 -7.629 1.00 0.00 H new ATOM 0 HZ2 LYS A 35 -1.925 7.270 -6.876 1.00 0.00 H new ATOM 0 HZ3 LYS A 35 -2.578 5.906 -6.105 1.00 0.00 H new ATOM 499 N ALA A 36 -3.710 10.352 0.176 1.00 0.00 N ATOM 500 CA ALA A 36 -2.842 11.273 0.972 1.00 0.00 C ATOM 501 C ALA A 36 -1.486 10.615 1.271 1.00 0.00 C ATOM 502 O ALA A 36 -1.293 9.975 2.288 1.00 0.00 O ATOM 503 CB ALA A 36 -3.582 11.618 2.277 1.00 0.00 C ATOM 0 H ALA A 36 -4.424 9.863 0.716 1.00 0.00 H new ATOM 0 HA ALA A 36 -2.644 12.183 0.406 1.00 0.00 H new ATOM 0 HB1 ALA A 36 -2.968 12.290 2.877 1.00 0.00 H new ATOM 0 HB2 ALA A 36 -4.528 12.104 2.041 1.00 0.00 H new ATOM 0 HB3 ALA A 36 -3.774 10.704 2.839 1.00 0.00 H new ATOM 509 N CYS A 37 -0.589 10.811 0.337 1.00 0.00 N ATOM 510 CA CYS A 37 0.796 10.255 0.438 1.00 0.00 C ATOM 511 C CYS A 37 1.761 11.219 -0.286 1.00 0.00 C ATOM 512 O CYS A 37 1.353 11.844 -1.247 1.00 0.00 O ATOM 513 CB CYS A 37 0.829 8.869 -0.232 1.00 0.00 C ATOM 514 SG CYS A 37 -0.638 7.822 -0.063 1.00 0.00 S ATOM 0 H CYS A 37 -0.764 11.347 -0.513 1.00 0.00 H new ATOM 0 HA CYS A 37 1.096 10.152 1.481 1.00 0.00 H new ATOM 0 HB2 CYS A 37 1.017 9.014 -1.296 1.00 0.00 H new ATOM 0 HB3 CYS A 37 1.681 8.321 0.171 1.00 0.00 H new ATOM 519 N PRO A 38 2.994 11.333 0.168 1.00 0.00 N ATOM 520 CA PRO A 38 4.019 12.135 -0.553 1.00 0.00 C ATOM 521 C PRO A 38 4.239 11.551 -1.959 1.00 0.00 C ATOM 522 O PRO A 38 3.777 12.103 -2.939 1.00 0.00 O ATOM 523 CB PRO A 38 5.286 12.086 0.332 1.00 0.00 C ATOM 524 CG PRO A 38 4.936 11.239 1.590 1.00 0.00 C ATOM 525 CD PRO A 38 3.501 10.699 1.416 1.00 0.00 C ATOM 0 HA PRO A 38 3.721 13.172 -0.709 1.00 0.00 H new ATOM 0 HB2 PRO A 38 6.119 11.640 -0.212 1.00 0.00 H new ATOM 0 HB3 PRO A 38 5.594 13.091 0.619 1.00 0.00 H new ATOM 0 HG2 PRO A 38 5.642 10.416 1.704 1.00 0.00 H new ATOM 0 HG3 PRO A 38 5.008 11.848 2.491 1.00 0.00 H new ATOM 0 HD2 PRO A 38 3.496 9.612 1.335 1.00 0.00 H new ATOM 0 HD3 PRO A 38 2.876 10.958 2.271 1.00 0.00 H new ATOM 533 N ARG A 39 4.939 10.448 -2.002 1.00 0.00 N ATOM 534 CA ARG A 39 5.239 9.750 -3.290 1.00 0.00 C ATOM 535 C ARG A 39 5.631 8.317 -2.925 1.00 0.00 C ATOM 536 O ARG A 39 4.948 7.376 -3.279 1.00 0.00 O ATOM 537 CB ARG A 39 6.406 10.471 -4.018 1.00 0.00 C ATOM 538 CG ARG A 39 6.574 9.849 -5.426 1.00 0.00 C ATOM 539 CD ARG A 39 7.696 10.574 -6.199 1.00 0.00 C ATOM 540 NE ARG A 39 7.441 10.418 -7.664 1.00 0.00 N ATOM 541 CZ ARG A 39 7.707 9.286 -8.261 1.00 0.00 C ATOM 542 NH1 ARG A 39 8.901 9.094 -8.751 1.00 0.00 N ATOM 543 NH2 ARG A 39 6.770 8.382 -8.350 1.00 0.00 N ATOM 0 H ARG A 39 5.326 9.989 -1.177 1.00 0.00 H new ATOM 0 HA ARG A 39 4.380 9.756 -3.961 1.00 0.00 H new ATOM 0 HB2 ARG A 39 6.199 11.538 -4.099 1.00 0.00 H new ATOM 0 HB3 ARG A 39 7.329 10.368 -3.447 1.00 0.00 H new ATOM 0 HG2 ARG A 39 6.810 8.789 -5.337 1.00 0.00 H new ATOM 0 HG3 ARG A 39 5.637 9.922 -5.978 1.00 0.00 H new ATOM 0 HD2 ARG A 39 7.720 11.630 -5.929 1.00 0.00 H new ATOM 0 HD3 ARG A 39 8.668 10.155 -5.937 1.00 0.00 H new ATOM 0 HE ARG A 39 7.058 11.197 -8.199 1.00 0.00 H new ATOM 0 HH11 ARG A 39 9.611 9.822 -8.665 1.00 0.00 H new ATOM 0 HH12 ARG A 39 9.125 8.216 -9.220 1.00 0.00 H new ATOM 0 HH21 ARG A 39 5.847 8.564 -7.957 1.00 0.00 H new ATOM 0 HH22 ARG A 39 6.961 7.493 -8.813 1.00 0.00 H new ATOM 557 N ASN A 40 6.734 8.233 -2.218 1.00 0.00 N ATOM 558 CA ASN A 40 7.323 6.943 -1.736 1.00 0.00 C ATOM 559 C ASN A 40 7.606 5.950 -2.878 1.00 0.00 C ATOM 560 O ASN A 40 6.706 5.482 -3.549 1.00 0.00 O ATOM 561 CB ASN A 40 6.347 6.331 -0.701 1.00 0.00 C ATOM 562 CG ASN A 40 6.158 7.316 0.465 1.00 0.00 C ATOM 563 OD1 ASN A 40 5.731 8.438 0.274 1.00 0.00 O ATOM 564 ND2 ASN A 40 6.462 6.940 1.677 1.00 0.00 N ATOM 0 H ASN A 40 7.276 9.052 -1.943 1.00 0.00 H new ATOM 0 HA ASN A 40 8.291 7.149 -1.280 1.00 0.00 H new ATOM 0 HB2 ASN A 40 5.387 6.118 -1.171 1.00 0.00 H new ATOM 0 HB3 ASN A 40 6.738 5.383 -0.331 1.00 0.00 H new ATOM 0 HD21 ASN A 40 6.341 7.586 2.457 1.00 0.00 H new ATOM 0 HD22 ASN A 40 6.821 6.000 1.844 1.00 0.00 H new ATOM 571 N CYS A 41 8.869 5.660 -3.058 1.00 0.00 N ATOM 572 CA CYS A 41 9.294 4.712 -4.131 1.00 0.00 C ATOM 573 C CYS A 41 9.427 3.287 -3.587 1.00 0.00 C ATOM 574 O CYS A 41 10.128 3.068 -2.617 1.00 0.00 O ATOM 575 CB CYS A 41 10.644 5.186 -4.700 1.00 0.00 C ATOM 576 SG CYS A 41 10.631 6.747 -5.616 1.00 0.00 S ATOM 0 H CYS A 41 9.632 6.044 -2.501 1.00 0.00 H new ATOM 0 HA CYS A 41 8.537 4.699 -4.916 1.00 0.00 H new ATOM 0 HB2 CYS A 41 11.348 5.281 -3.873 1.00 0.00 H new ATOM 0 HB3 CYS A 41 11.029 4.407 -5.358 1.00 0.00 H new ATOM 581 N ASP A 42 8.746 2.364 -4.224 1.00 0.00 N ATOM 582 CA ASP A 42 8.797 0.933 -3.788 1.00 0.00 C ATOM 583 C ASP A 42 9.256 0.021 -4.953 1.00 0.00 C ATOM 584 O ASP A 42 8.446 -0.657 -5.560 1.00 0.00 O ATOM 585 CB ASP A 42 7.381 0.540 -3.284 1.00 0.00 C ATOM 586 CG ASP A 42 7.475 -0.695 -2.365 1.00 0.00 C ATOM 587 OD1 ASP A 42 7.940 -1.707 -2.860 1.00 0.00 O ATOM 588 OD2 ASP A 42 7.075 -0.556 -1.220 1.00 0.00 O ATOM 0 H ASP A 42 8.152 2.543 -5.034 1.00 0.00 H new ATOM 0 HA ASP A 42 9.522 0.805 -2.985 1.00 0.00 H new ATOM 0 HB2 ASP A 42 6.934 1.374 -2.743 1.00 0.00 H new ATOM 0 HB3 ASP A 42 6.731 0.325 -4.132 1.00 0.00 H new ATOM 593 N PRO A 43 10.547 0.024 -5.231 1.00 0.00 N ATOM 594 CA PRO A 43 11.127 -0.804 -6.321 1.00 0.00 C ATOM 595 C PRO A 43 10.760 -2.290 -6.196 1.00 0.00 C ATOM 596 O PRO A 43 10.652 -2.986 -7.186 1.00 0.00 O ATOM 597 CB PRO A 43 12.646 -0.585 -6.265 1.00 0.00 C ATOM 598 CG PRO A 43 12.918 0.463 -5.154 1.00 0.00 C ATOM 599 CD PRO A 43 11.567 0.833 -4.507 1.00 0.00 C ATOM 0 HA PRO A 43 10.719 -0.500 -7.285 1.00 0.00 H new ATOM 0 HB2 PRO A 43 13.162 -1.520 -6.046 1.00 0.00 H new ATOM 0 HB3 PRO A 43 13.020 -0.232 -7.226 1.00 0.00 H new ATOM 0 HG2 PRO A 43 13.600 0.058 -4.407 1.00 0.00 H new ATOM 0 HG3 PRO A 43 13.395 1.349 -5.574 1.00 0.00 H new ATOM 0 HD2 PRO A 43 11.566 0.604 -3.441 1.00 0.00 H new ATOM 0 HD3 PRO A 43 11.364 1.899 -4.604 1.00 0.00 H new ATOM 607 N ARG A 44 10.581 -2.720 -4.971 1.00 0.00 N ATOM 608 CA ARG A 44 10.221 -4.142 -4.704 1.00 0.00 C ATOM 609 C ARG A 44 8.848 -4.489 -5.290 1.00 0.00 C ATOM 610 O ARG A 44 8.688 -5.533 -5.891 1.00 0.00 O ATOM 611 CB ARG A 44 10.223 -4.380 -3.169 1.00 0.00 C ATOM 612 CG ARG A 44 11.568 -5.016 -2.721 1.00 0.00 C ATOM 613 CD ARG A 44 11.502 -6.569 -2.813 1.00 0.00 C ATOM 614 NE ARG A 44 12.458 -7.051 -3.858 1.00 0.00 N ATOM 615 CZ ARG A 44 12.237 -6.783 -5.117 1.00 0.00 C ATOM 616 NH1 ARG A 44 11.163 -7.256 -5.683 1.00 0.00 N ATOM 617 NH2 ARG A 44 13.099 -6.046 -5.761 1.00 0.00 N ATOM 0 H ARG A 44 10.671 -2.138 -4.138 1.00 0.00 H new ATOM 0 HA ARG A 44 10.956 -4.788 -5.184 1.00 0.00 H new ATOM 0 HB2 ARG A 44 10.069 -3.435 -2.648 1.00 0.00 H new ATOM 0 HB3 ARG A 44 9.395 -5.034 -2.895 1.00 0.00 H new ATOM 0 HG2 ARG A 44 12.378 -4.644 -3.348 1.00 0.00 H new ATOM 0 HG3 ARG A 44 11.794 -4.717 -1.697 1.00 0.00 H new ATOM 0 HD2 ARG A 44 11.749 -7.011 -1.848 1.00 0.00 H new ATOM 0 HD3 ARG A 44 10.489 -6.886 -3.059 1.00 0.00 H new ATOM 0 HE ARG A 44 13.282 -7.588 -3.587 1.00 0.00 H new ATOM 0 HH11 ARG A 44 10.511 -7.825 -5.144 1.00 0.00 H new ATOM 0 HH12 ARG A 44 10.974 -7.057 -6.665 1.00 0.00 H new ATOM 0 HH21 ARG A 44 13.926 -5.691 -5.281 1.00 0.00 H new ATOM 0 HH22 ARG A 44 12.946 -5.824 -6.745 1.00 0.00 H new ATOM 631 N ILE A 45 7.905 -3.598 -5.098 1.00 0.00 N ATOM 632 CA ILE A 45 6.520 -3.816 -5.621 1.00 0.00 C ATOM 633 C ILE A 45 6.582 -4.064 -7.135 1.00 0.00 C ATOM 634 O ILE A 45 7.305 -3.392 -7.847 1.00 0.00 O ATOM 635 CB ILE A 45 5.657 -2.541 -5.248 1.00 0.00 C ATOM 636 CG1 ILE A 45 4.592 -2.940 -4.180 1.00 0.00 C ATOM 637 CG2 ILE A 45 4.935 -1.909 -6.471 1.00 0.00 C ATOM 638 CD1 ILE A 45 4.216 -1.722 -3.313 1.00 0.00 C ATOM 0 H ILE A 45 8.038 -2.720 -4.596 1.00 0.00 H new ATOM 0 HA ILE A 45 6.052 -4.693 -5.175 1.00 0.00 H new ATOM 0 HB ILE A 45 6.347 -1.791 -4.861 1.00 0.00 H new ATOM 0 HG12 ILE A 45 3.702 -3.332 -4.673 1.00 0.00 H new ATOM 0 HG13 ILE A 45 4.983 -3.737 -3.548 1.00 0.00 H new ATOM 0 HG21 ILE A 45 4.362 -1.041 -6.146 1.00 0.00 H new ATOM 0 HG22 ILE A 45 5.674 -1.600 -7.210 1.00 0.00 H new ATOM 0 HG23 ILE A 45 4.262 -2.642 -6.915 1.00 0.00 H new ATOM 0 HD11 ILE A 45 3.472 -2.018 -2.573 1.00 0.00 H new ATOM 0 HD12 ILE A 45 5.105 -1.349 -2.805 1.00 0.00 H new ATOM 0 HD13 ILE A 45 3.805 -0.937 -3.947 1.00 0.00 H new ATOM 650 N ALA A 46 5.812 -5.031 -7.557 1.00 0.00 N ATOM 651 CA ALA A 46 5.741 -5.417 -8.996 1.00 0.00 C ATOM 652 C ALA A 46 4.333 -5.160 -9.511 1.00 0.00 C ATOM 653 O ALA A 46 4.154 -4.650 -10.600 1.00 0.00 O ATOM 654 CB ALA A 46 6.076 -6.895 -9.123 1.00 0.00 C ATOM 0 H ALA A 46 5.212 -5.585 -6.946 1.00 0.00 H new ATOM 0 HA ALA A 46 6.450 -4.831 -9.581 1.00 0.00 H new ATOM 0 HB1 ALA A 46 6.028 -7.190 -10.171 1.00 0.00 H new ATOM 0 HB2 ALA A 46 7.081 -7.074 -8.742 1.00 0.00 H new ATOM 0 HB3 ALA A 46 5.360 -7.481 -8.547 1.00 0.00 H new ATOM 660 N TYR A 47 3.376 -5.527 -8.697 1.00 0.00 N ATOM 661 CA TYR A 47 1.942 -5.332 -9.087 1.00 0.00 C ATOM 662 C TYR A 47 1.035 -5.606 -7.889 1.00 0.00 C ATOM 663 O TYR A 47 1.512 -5.852 -6.802 1.00 0.00 O ATOM 664 CB TYR A 47 1.579 -6.301 -10.260 1.00 0.00 C ATOM 665 CG TYR A 47 2.322 -7.644 -10.126 1.00 0.00 C ATOM 666 CD1 TYR A 47 1.942 -8.572 -9.176 1.00 0.00 C ATOM 667 CD2 TYR A 47 3.384 -7.937 -10.960 1.00 0.00 C ATOM 668 CE1 TYR A 47 2.614 -9.771 -9.064 1.00 0.00 C ATOM 669 CE2 TYR A 47 4.054 -9.136 -10.848 1.00 0.00 C ATOM 670 CZ TYR A 47 3.673 -10.061 -9.899 1.00 0.00 C ATOM 671 OH TYR A 47 4.345 -11.261 -9.789 1.00 0.00 O ATOM 0 H TYR A 47 3.522 -5.952 -7.781 1.00 0.00 H new ATOM 0 HA TYR A 47 1.797 -4.302 -9.414 1.00 0.00 H new ATOM 0 HB2 TYR A 47 0.503 -6.477 -10.269 1.00 0.00 H new ATOM 0 HB3 TYR A 47 1.834 -5.835 -11.212 1.00 0.00 H new ATOM 0 HD1 TYR A 47 1.114 -8.357 -8.517 1.00 0.00 H new ATOM 0 HD2 TYR A 47 3.692 -7.220 -11.706 1.00 0.00 H new ATOM 0 HE1 TYR A 47 2.309 -10.489 -8.317 1.00 0.00 H new ATOM 0 HE2 TYR A 47 4.882 -9.352 -11.507 1.00 0.00 H new ATOM 0 HH TYR A 47 5.062 -11.297 -10.456 1.00 0.00 H new ATOM 681 N GLY A 48 -0.251 -5.552 -8.122 1.00 0.00 N ATOM 682 CA GLY A 48 -1.237 -5.801 -7.030 1.00 0.00 C ATOM 683 C GLY A 48 -2.124 -6.987 -7.386 1.00 0.00 C ATOM 684 O GLY A 48 -2.887 -6.922 -8.332 1.00 0.00 O ATOM 0 H GLY A 48 -0.663 -5.344 -9.031 1.00 0.00 H new ATOM 0 HA2 GLY A 48 -0.713 -5.997 -6.094 1.00 0.00 H new ATOM 0 HA3 GLY A 48 -1.849 -4.913 -6.873 1.00 0.00 H new ATOM 688 N ILE A 49 -1.996 -8.038 -6.614 1.00 0.00 N ATOM 689 CA ILE A 49 -2.814 -9.261 -6.859 1.00 0.00 C ATOM 690 C ILE A 49 -4.211 -8.968 -6.278 1.00 0.00 C ATOM 691 O ILE A 49 -4.464 -9.153 -5.104 1.00 0.00 O ATOM 692 CB ILE A 49 -2.133 -10.469 -6.141 1.00 0.00 C ATOM 693 CG1 ILE A 49 -0.688 -10.715 -6.691 1.00 0.00 C ATOM 694 CG2 ILE A 49 -2.994 -11.748 -6.311 1.00 0.00 C ATOM 695 CD1 ILE A 49 -0.682 -10.887 -8.227 1.00 0.00 C ATOM 0 H ILE A 49 -1.357 -8.099 -5.822 1.00 0.00 H new ATOM 0 HA ILE A 49 -2.896 -9.511 -7.917 1.00 0.00 H new ATOM 0 HB ILE A 49 -2.054 -10.229 -5.081 1.00 0.00 H new ATOM 0 HG12 ILE A 49 -0.047 -9.878 -6.416 1.00 0.00 H new ATOM 0 HG13 ILE A 49 -0.267 -11.605 -6.224 1.00 0.00 H new ATOM 0 HG21 ILE A 49 -2.509 -12.583 -5.806 1.00 0.00 H new ATOM 0 HG22 ILE A 49 -3.980 -11.584 -5.875 1.00 0.00 H new ATOM 0 HG23 ILE A 49 -3.100 -11.977 -7.371 1.00 0.00 H new ATOM 0 HD11 ILE A 49 0.339 -11.056 -8.570 1.00 0.00 H new ATOM 0 HD12 ILE A 49 -1.302 -11.741 -8.500 1.00 0.00 H new ATOM 0 HD13 ILE A 49 -1.078 -9.986 -8.696 1.00 0.00 H new ATOM 707 N CYS A 50 -5.072 -8.507 -7.150 1.00 0.00 N ATOM 708 CA CYS A 50 -6.474 -8.170 -6.754 1.00 0.00 C ATOM 709 C CYS A 50 -7.385 -9.407 -6.919 1.00 0.00 C ATOM 710 O CYS A 50 -7.193 -10.162 -7.853 1.00 0.00 O ATOM 711 CB CYS A 50 -6.975 -7.020 -7.649 1.00 0.00 C ATOM 712 SG CYS A 50 -5.800 -5.719 -8.104 1.00 0.00 S ATOM 0 H CYS A 50 -4.859 -8.347 -8.135 1.00 0.00 H new ATOM 0 HA CYS A 50 -6.499 -7.863 -5.708 1.00 0.00 H new ATOM 0 HB2 CYS A 50 -7.361 -7.458 -8.570 1.00 0.00 H new ATOM 0 HB3 CYS A 50 -7.817 -6.547 -7.144 1.00 0.00 H new ATOM 717 N PRO A 51 -8.341 -9.595 -6.031 1.00 0.00 N ATOM 718 CA PRO A 51 -9.320 -10.710 -6.150 1.00 0.00 C ATOM 719 C PRO A 51 -10.155 -10.566 -7.433 1.00 0.00 C ATOM 720 O PRO A 51 -10.666 -9.499 -7.718 1.00 0.00 O ATOM 721 CB PRO A 51 -10.185 -10.652 -4.885 1.00 0.00 C ATOM 722 CG PRO A 51 -9.759 -9.380 -4.094 1.00 0.00 C ATOM 723 CD PRO A 51 -8.561 -8.744 -4.828 1.00 0.00 C ATOM 0 HA PRO A 51 -8.826 -11.678 -6.227 1.00 0.00 H new ATOM 0 HB2 PRO A 51 -11.243 -10.608 -5.144 1.00 0.00 H new ATOM 0 HB3 PRO A 51 -10.042 -11.547 -4.280 1.00 0.00 H new ATOM 0 HG2 PRO A 51 -10.587 -8.674 -4.032 1.00 0.00 H new ATOM 0 HG3 PRO A 51 -9.485 -9.640 -3.072 1.00 0.00 H new ATOM 0 HD2 PRO A 51 -8.774 -7.713 -5.109 1.00 0.00 H new ATOM 0 HD3 PRO A 51 -7.676 -8.724 -4.193 1.00 0.00 H new