USER MOD reduce.3.24.130724 H: found=0, std=0, add=367, rem=0, adj=11 USER MOD reduce.3.24.130724 removed 359 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 29 SER OG : rot 112:sc= 1.84 USER MOD Set 1.2: A 35 LYS NZ :NH3+ -142:sc= 0.797 (180deg=-0.33) USER MOD Set 2.1: A 11 THR OG1 : rot 180:sc= 0 USER MOD Set 2.2: A 16 TYR OH : rot 180:sc= 0.602 USER MOD Single : A 1 ASP N :NH3+ 146:sc= 0.056 (180deg=0) USER MOD Single : A 5 THR OG1 : rot -174:sc= -0.165 USER MOD Single : A 6 ASN : amide:sc= 0.0578 K(o=0.058,f=-6.5!) USER MOD Single : A 12 LYS NZ :NH3+ -141:sc= 1.27 (180deg=0.103) USER MOD Single : A 15 LYS NZ :NH3+ 142:sc= -0.101! (180deg=-2.79!) USER MOD Single : A 18 SER OG : rot 99:sc= 0.913 USER MOD Single : A 22 THR OG1 : rot 86:sc= 1.24 USER MOD Single : A 33 ASN : amide:sc= -0.0363 X(o=-0.036,f=-0.47) USER MOD Single : A 40 ASN : amide:sc= -0.0884 K(o=-0.088,f=-0.96) USER MOD Single : A 47 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N ASP A 1 -0.664 11.798 7.496 1.00 0.00 N ATOM 2 CA ASP A 1 -0.255 10.398 7.540 1.00 0.00 C ATOM 3 C ASP A 1 1.064 10.208 6.801 1.00 0.00 C ATOM 4 O ASP A 1 1.380 10.956 5.871 1.00 0.00 O ATOM 5 CB ASP A 1 -1.338 9.494 6.938 1.00 0.00 C ATOM 6 CG ASP A 1 -0.905 8.039 6.866 1.00 0.00 C ATOM 7 OD1 ASP A 1 -0.417 7.511 7.889 1.00 0.00 O ATOM 8 OD2 ASP A 1 -1.046 7.426 5.786 1.00 0.00 O ATOM 0 H1 ASP A 1 -1.701 11.855 7.450 1.00 0.00 H new ATOM 0 H2 ASP A 1 -0.328 12.285 8.351 1.00 0.00 H new ATOM 0 H3 ASP A 1 -0.254 12.253 6.655 1.00 0.00 H new ATOM 0 HA ASP A 1 -0.116 10.116 8.584 1.00 0.00 H new ATOM 0 HB2 ASP A 1 -2.246 9.571 7.537 1.00 0.00 H new ATOM 0 HB3 ASP A 1 -1.586 9.846 5.937 1.00 0.00 H new ATOM 14 N ARG A 2 1.823 9.207 7.227 1.00 0.00 N ATOM 15 CA ARG A 2 3.111 8.880 6.633 1.00 0.00 C ATOM 16 C ARG A 2 3.472 7.451 7.007 1.00 0.00 C ATOM 17 O ARG A 2 4.490 7.196 7.653 1.00 0.00 O ATOM 18 CB ARG A 2 4.202 9.848 7.111 1.00 0.00 C ATOM 19 CG ARG A 2 5.042 10.435 5.984 1.00 0.00 C ATOM 20 CD ARG A 2 4.198 11.300 5.060 1.00 0.00 C ATOM 21 NE ARG A 2 4.993 11.998 4.048 1.00 0.00 N ATOM 22 CZ ARG A 2 4.486 12.900 3.203 1.00 0.00 C ATOM 23 NH1 ARG A 2 3.188 13.193 3.246 1.00 0.00 N ATOM 24 NH2 ARG A 2 5.272 13.503 2.316 1.00 0.00 N ATOM 0 H ARG A 2 1.560 8.595 8.000 1.00 0.00 H new ATOM 0 HA ARG A 2 3.040 8.975 5.549 1.00 0.00 H new ATOM 0 HB2 ARG A 2 3.735 10.662 7.665 1.00 0.00 H new ATOM 0 HB3 ARG A 2 4.859 9.325 7.806 1.00 0.00 H new ATOM 0 HG2 ARG A 2 5.853 11.031 6.404 1.00 0.00 H new ATOM 0 HG3 ARG A 2 5.502 9.629 5.412 1.00 0.00 H new ATOM 0 HD2 ARG A 2 3.455 10.675 4.564 1.00 0.00 H new ATOM 0 HD3 ARG A 2 3.652 12.033 5.655 1.00 0.00 H new ATOM 0 HE ARG A 2 5.988 11.784 3.985 1.00 0.00 H new ATOM 0 HH11 ARG A 2 2.583 12.729 3.923 1.00 0.00 H new ATOM 0 HH12 ARG A 2 2.799 13.881 2.602 1.00 0.00 H new ATOM 0 HH21 ARG A 2 6.266 13.277 2.279 1.00 0.00 H new ATOM 0 HH22 ARG A 2 4.881 14.191 1.673 1.00 0.00 H new ATOM 37 N ILE A 3 2.604 6.527 6.628 1.00 0.00 N ATOM 38 CA ILE A 3 2.794 5.122 6.946 1.00 0.00 C ATOM 39 C ILE A 3 3.812 4.458 6.027 1.00 0.00 C ATOM 40 O ILE A 3 3.746 4.564 4.800 1.00 0.00 O ATOM 41 CB ILE A 3 1.458 4.346 6.899 1.00 0.00 C ATOM 42 CG1 ILE A 3 1.689 2.849 7.136 1.00 0.00 C ATOM 43 CG2 ILE A 3 0.735 4.580 5.578 1.00 0.00 C ATOM 44 CD1 ILE A 3 0.413 2.034 7.186 1.00 0.00 C ATOM 0 H ILE A 3 1.757 6.727 6.097 1.00 0.00 H new ATOM 0 HA ILE A 3 3.184 5.087 7.963 1.00 0.00 H new ATOM 0 HB ILE A 3 0.823 4.723 7.700 1.00 0.00 H new ATOM 0 HG12 ILE A 3 2.327 2.459 6.343 1.00 0.00 H new ATOM 0 HG13 ILE A 3 2.230 2.718 8.073 1.00 0.00 H new ATOM 0 HG21 ILE A 3 -0.202 4.022 5.572 1.00 0.00 H new ATOM 0 HG22 ILE A 3 0.525 5.643 5.462 1.00 0.00 H new ATOM 0 HG23 ILE A 3 1.364 4.242 4.754 1.00 0.00 H new ATOM 0 HD11 ILE A 3 0.657 0.986 7.357 1.00 0.00 H new ATOM 0 HD12 ILE A 3 -0.218 2.396 7.997 1.00 0.00 H new ATOM 0 HD13 ILE A 3 -0.119 2.133 6.240 1.00 0.00 H new ATOM 56 N ALA A 4 4.750 3.764 6.645 1.00 0.00 N ATOM 57 CA ALA A 4 5.791 3.057 5.918 1.00 0.00 C ATOM 58 C ALA A 4 5.368 1.616 5.658 1.00 0.00 C ATOM 59 O ALA A 4 5.052 0.877 6.592 1.00 0.00 O ATOM 60 CB ALA A 4 7.099 3.102 6.696 1.00 0.00 C ATOM 0 H ALA A 4 4.813 3.674 7.659 1.00 0.00 H new ATOM 0 HA ALA A 4 5.945 3.548 4.957 1.00 0.00 H new ATOM 0 HB1 ALA A 4 7.871 2.569 6.141 1.00 0.00 H new ATOM 0 HB2 ALA A 4 7.404 4.139 6.836 1.00 0.00 H new ATOM 0 HB3 ALA A 4 6.960 2.630 7.669 1.00 0.00 H new ATOM 66 N THR A 5 5.364 1.229 4.390 1.00 0.00 N ATOM 67 CA THR A 5 4.984 -0.117 3.987 1.00 0.00 C ATOM 68 C THR A 5 5.178 -0.268 2.478 1.00 0.00 C ATOM 69 O THR A 5 5.820 0.570 1.849 1.00 0.00 O ATOM 70 CB THR A 5 3.513 -0.429 4.378 1.00 0.00 C ATOM 71 OG1 THR A 5 3.219 -1.813 4.157 1.00 0.00 O ATOM 72 CG2 THR A 5 2.532 0.427 3.588 1.00 0.00 C ATOM 0 H THR A 5 5.623 1.838 3.614 1.00 0.00 H new ATOM 0 HA THR A 5 5.621 -0.830 4.510 1.00 0.00 H new ATOM 0 HB THR A 5 3.402 -0.196 5.437 1.00 0.00 H new ATOM 0 HG1 THR A 5 2.267 -1.976 4.325 1.00 0.00 H new ATOM 0 HG21 THR A 5 1.513 0.182 3.887 1.00 0.00 H new ATOM 0 HG22 THR A 5 2.726 1.481 3.788 1.00 0.00 H new ATOM 0 HG23 THR A 5 2.654 0.231 2.523 1.00 0.00 H new ATOM 80 N ASN A 6 4.613 -1.317 1.908 1.00 0.00 N ATOM 81 CA ASN A 6 4.708 -1.564 0.477 1.00 0.00 C ATOM 82 C ASN A 6 3.408 -2.200 -0.005 1.00 0.00 C ATOM 83 O ASN A 6 2.504 -2.429 0.795 1.00 0.00 O ATOM 84 CB ASN A 6 5.921 -2.457 0.155 1.00 0.00 C ATOM 85 CG ASN A 6 5.631 -3.948 0.234 1.00 0.00 C ATOM 86 OD1 ASN A 6 5.075 -4.448 1.210 1.00 0.00 O ATOM 87 ND2 ASN A 6 6.023 -4.675 -0.805 1.00 0.00 N ATOM 0 H ASN A 6 4.078 -2.019 2.419 1.00 0.00 H new ATOM 0 HA ASN A 6 4.856 -0.619 -0.046 1.00 0.00 H new ATOM 0 HB2 ASN A 6 6.278 -2.220 -0.847 1.00 0.00 H new ATOM 0 HB3 ASN A 6 6.729 -2.217 0.846 1.00 0.00 H new ATOM 0 HD21 ASN A 6 5.866 -5.683 -0.811 1.00 0.00 H new ATOM 0 HD22 ASN A 6 6.481 -4.226 -1.598 1.00 0.00 H new ATOM 94 N CYS A 7 3.305 -2.461 -1.305 1.00 0.00 N ATOM 95 CA CYS A 7 2.094 -3.049 -1.886 1.00 0.00 C ATOM 96 C CYS A 7 1.697 -4.351 -1.182 1.00 0.00 C ATOM 97 O CYS A 7 0.514 -4.609 -0.961 1.00 0.00 O ATOM 98 CB CYS A 7 2.302 -3.317 -3.380 1.00 0.00 C ATOM 99 SG CYS A 7 3.112 -1.953 -4.281 1.00 0.00 S ATOM 0 H CYS A 7 4.046 -2.275 -1.981 1.00 0.00 H new ATOM 0 HA CYS A 7 1.285 -2.331 -1.748 1.00 0.00 H new ATOM 0 HB2 CYS A 7 2.902 -4.220 -3.495 1.00 0.00 H new ATOM 0 HB3 CYS A 7 1.334 -3.516 -3.840 1.00 0.00 H new ATOM 104 N CYS A 8 2.692 -5.169 -0.837 1.00 0.00 N ATOM 105 CA CYS A 8 2.442 -6.445 -0.167 1.00 0.00 C ATOM 106 C CYS A 8 1.798 -6.226 1.196 1.00 0.00 C ATOM 107 O CYS A 8 0.727 -6.752 1.474 1.00 0.00 O ATOM 108 CB CYS A 8 3.752 -7.228 -0.004 1.00 0.00 C ATOM 109 SG CYS A 8 3.562 -8.998 0.418 1.00 0.00 S ATOM 0 H CYS A 8 3.677 -4.971 -1.010 1.00 0.00 H new ATOM 0 HA CYS A 8 1.756 -7.022 -0.786 1.00 0.00 H new ATOM 0 HB2 CYS A 8 4.319 -7.152 -0.932 1.00 0.00 H new ATOM 0 HB3 CYS A 8 4.348 -6.749 0.773 1.00 0.00 H new ATOM 114 N ALA A 9 2.450 -5.440 2.046 1.00 0.00 N ATOM 115 CA ALA A 9 1.928 -5.165 3.379 1.00 0.00 C ATOM 116 C ALA A 9 0.917 -4.024 3.353 1.00 0.00 C ATOM 117 O ALA A 9 0.747 -3.295 4.333 1.00 0.00 O ATOM 118 CB ALA A 9 3.071 -4.863 4.336 1.00 0.00 C ATOM 0 H ALA A 9 3.338 -4.984 1.836 1.00 0.00 H new ATOM 0 HA ALA A 9 1.405 -6.053 3.733 1.00 0.00 H new ATOM 0 HB1 ALA A 9 2.670 -4.659 5.329 1.00 0.00 H new ATOM 0 HB2 ALA A 9 3.741 -5.721 4.385 1.00 0.00 H new ATOM 0 HB3 ALA A 9 3.622 -3.992 3.981 1.00 0.00 H new ATOM 124 N GLY A 10 0.241 -3.886 2.225 1.00 0.00 N ATOM 125 CA GLY A 10 -0.759 -2.858 2.071 1.00 0.00 C ATOM 126 C GLY A 10 -2.152 -3.405 2.289 1.00 0.00 C ATOM 127 O GLY A 10 -2.436 -4.551 1.931 1.00 0.00 O ATOM 0 H GLY A 10 0.371 -4.477 1.404 1.00 0.00 H new ATOM 0 HA2 GLY A 10 -0.568 -2.053 2.781 1.00 0.00 H new ATOM 0 HA3 GLY A 10 -0.688 -2.426 1.073 1.00 0.00 H new ATOM 131 N THR A 11 -3.023 -2.594 2.867 1.00 0.00 N ATOM 132 CA THR A 11 -4.394 -3.009 3.121 1.00 0.00 C ATOM 133 C THR A 11 -5.178 -3.089 1.811 1.00 0.00 C ATOM 134 O THR A 11 -5.179 -2.137 1.030 1.00 0.00 O ATOM 135 CB THR A 11 -5.094 -2.025 4.078 1.00 0.00 C ATOM 136 OG1 THR A 11 -4.264 -1.784 5.222 1.00 0.00 O ATOM 137 CG2 THR A 11 -6.441 -2.570 4.535 1.00 0.00 C ATOM 0 H THR A 11 -2.806 -1.644 3.169 1.00 0.00 H new ATOM 0 HA THR A 11 -4.366 -3.995 3.585 1.00 0.00 H new ATOM 0 HB THR A 11 -5.262 -1.092 3.541 1.00 0.00 H new ATOM 0 HG1 THR A 11 -4.713 -1.156 5.826 1.00 0.00 H new ATOM 0 HG21 THR A 11 -6.913 -1.855 5.209 1.00 0.00 H new ATOM 0 HG22 THR A 11 -7.082 -2.729 3.668 1.00 0.00 H new ATOM 0 HG23 THR A 11 -6.293 -3.516 5.055 1.00 0.00 H new ATOM 145 N LYS A 12 -5.821 -4.233 1.569 1.00 0.00 N ATOM 146 CA LYS A 12 -6.597 -4.449 0.346 1.00 0.00 C ATOM 147 C LYS A 12 -7.568 -3.299 0.094 1.00 0.00 C ATOM 148 O LYS A 12 -8.296 -2.876 0.992 1.00 0.00 O ATOM 149 CB LYS A 12 -7.375 -5.766 0.430 1.00 0.00 C ATOM 150 CG LYS A 12 -8.026 -6.178 -0.883 1.00 0.00 C ATOM 151 CD LYS A 12 -8.951 -7.374 -0.703 1.00 0.00 C ATOM 152 CE LYS A 12 -8.209 -8.596 -0.179 1.00 0.00 C ATOM 153 NZ LYS A 12 -7.173 -9.079 -1.134 1.00 0.00 N ATOM 0 H LYS A 12 -5.819 -5.028 2.208 1.00 0.00 H new ATOM 0 HA LYS A 12 -5.893 -4.496 -0.485 1.00 0.00 H new ATOM 0 HB2 LYS A 12 -6.699 -6.557 0.754 1.00 0.00 H new ATOM 0 HB3 LYS A 12 -8.147 -5.674 1.194 1.00 0.00 H new ATOM 0 HG2 LYS A 12 -8.591 -5.339 -1.288 1.00 0.00 H new ATOM 0 HG3 LYS A 12 -7.253 -6.422 -1.611 1.00 0.00 H new ATOM 0 HD2 LYS A 12 -9.752 -7.112 -0.011 1.00 0.00 H new ATOM 0 HD3 LYS A 12 -9.420 -7.616 -1.657 1.00 0.00 H new ATOM 0 HE2 LYS A 12 -7.737 -8.352 0.773 1.00 0.00 H new ATOM 0 HE3 LYS A 12 -8.923 -9.397 0.015 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 -7.165 -10.119 -1.140 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 -7.391 -8.729 -2.089 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 -6.239 -8.727 -0.841 1.00 0.00 H new ATOM 166 N GLY A 13 -7.566 -2.793 -1.133 1.00 0.00 N ATOM 167 CA GLY A 13 -8.443 -1.693 -1.486 1.00 0.00 C ATOM 168 C GLY A 13 -7.800 -0.346 -1.231 1.00 0.00 C ATOM 169 O GLY A 13 -7.953 0.584 -2.028 1.00 0.00 O ATOM 0 H GLY A 13 -6.971 -3.126 -1.892 1.00 0.00 H new ATOM 0 HA2 GLY A 13 -8.715 -1.771 -2.539 1.00 0.00 H new ATOM 0 HA3 GLY A 13 -9.366 -1.768 -0.912 1.00 0.00 H new ATOM 173 N CYS A 14 -7.071 -0.247 -0.128 1.00 0.00 N ATOM 174 CA CYS A 14 -6.386 0.983 0.233 1.00 0.00 C ATOM 175 C CYS A 14 -5.295 1.270 -0.785 1.00 0.00 C ATOM 176 O CYS A 14 -4.410 0.446 -1.003 1.00 0.00 O ATOM 177 CB CYS A 14 -5.785 0.860 1.632 1.00 0.00 C ATOM 178 SG CYS A 14 -5.062 2.399 2.278 1.00 0.00 S ATOM 0 H CYS A 14 -6.939 -1.010 0.535 1.00 0.00 H new ATOM 0 HA CYS A 14 -7.100 1.806 0.236 1.00 0.00 H new ATOM 0 HB2 CYS A 14 -6.561 0.521 2.319 1.00 0.00 H new ATOM 0 HB3 CYS A 14 -5.014 0.089 1.616 1.00 0.00 H new ATOM 183 N LYS A 15 -5.368 2.425 -1.415 1.00 0.00 N ATOM 184 CA LYS A 15 -4.387 2.799 -2.423 1.00 0.00 C ATOM 185 C LYS A 15 -3.330 3.727 -1.842 1.00 0.00 C ATOM 186 O LYS A 15 -3.631 4.833 -1.400 1.00 0.00 O ATOM 187 CB LYS A 15 -5.070 3.436 -3.645 1.00 0.00 C ATOM 188 CG LYS A 15 -6.132 4.481 -3.317 1.00 0.00 C ATOM 189 CD LYS A 15 -7.500 3.862 -3.033 1.00 0.00 C ATOM 190 CE LYS A 15 -8.130 3.250 -4.280 1.00 0.00 C ATOM 191 NZ LYS A 15 -7.661 1.861 -4.530 1.00 0.00 N ATOM 0 H LYS A 15 -6.094 3.122 -1.250 1.00 0.00 H new ATOM 0 HA LYS A 15 -3.885 1.890 -2.755 1.00 0.00 H new ATOM 0 HB2 LYS A 15 -4.306 3.900 -4.269 1.00 0.00 H new ATOM 0 HB3 LYS A 15 -5.530 2.646 -4.238 1.00 0.00 H new ATOM 0 HG2 LYS A 15 -5.812 5.059 -2.450 1.00 0.00 H new ATOM 0 HG3 LYS A 15 -6.219 5.178 -4.150 1.00 0.00 H new ATOM 0 HD2 LYS A 15 -7.396 3.094 -2.267 1.00 0.00 H new ATOM 0 HD3 LYS A 15 -8.165 4.626 -2.630 1.00 0.00 H new ATOM 0 HE2 LYS A 15 -9.215 3.250 -4.173 1.00 0.00 H new ATOM 0 HE3 LYS A 15 -7.895 3.871 -5.144 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 -8.452 1.286 -4.884 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 -6.899 1.874 -5.238 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 -7.303 1.451 -3.644 1.00 0.00 H new ATOM 204 N TYR A 16 -2.091 3.262 -1.839 1.00 0.00 N ATOM 205 CA TYR A 16 -0.983 4.038 -1.305 1.00 0.00 C ATOM 206 C TYR A 16 -0.413 4.972 -2.365 1.00 0.00 C ATOM 207 O TYR A 16 -0.312 4.609 -3.542 1.00 0.00 O ATOM 208 CB TYR A 16 0.096 3.108 -0.740 1.00 0.00 C ATOM 209 CG TYR A 16 -0.403 2.260 0.414 1.00 0.00 C ATOM 210 CD1 TYR A 16 -1.253 1.181 0.196 1.00 0.00 C ATOM 211 CD2 TYR A 16 -0.045 2.556 1.722 1.00 0.00 C ATOM 212 CE1 TYR A 16 -1.730 0.423 1.248 1.00 0.00 C ATOM 213 CE2 TYR A 16 -0.516 1.799 2.779 1.00 0.00 C ATOM 214 CZ TYR A 16 -1.358 0.734 2.538 1.00 0.00 C ATOM 215 OH TYR A 16 -1.832 -0.018 3.591 1.00 0.00 O ATOM 0 H TYR A 16 -1.826 2.346 -2.202 1.00 0.00 H new ATOM 0 HA TYR A 16 -1.355 4.658 -0.489 1.00 0.00 H new ATOM 0 HB2 TYR A 16 0.458 2.455 -1.534 1.00 0.00 H new ATOM 0 HB3 TYR A 16 0.945 3.705 -0.406 1.00 0.00 H new ATOM 0 HD1 TYR A 16 -1.545 0.931 -0.813 1.00 0.00 H new ATOM 0 HD2 TYR A 16 0.612 3.391 1.917 1.00 0.00 H new ATOM 0 HE1 TYR A 16 -2.392 -0.410 1.060 1.00 0.00 H new ATOM 0 HE2 TYR A 16 -0.225 2.041 3.790 1.00 0.00 H new ATOM 0 HH TYR A 16 -1.473 0.334 4.432 1.00 0.00 H new ATOM 225 N PHE A 17 -0.065 6.183 -1.940 1.00 0.00 N ATOM 226 CA PHE A 17 0.472 7.201 -2.837 1.00 0.00 C ATOM 227 C PHE A 17 1.821 7.726 -2.351 1.00 0.00 C ATOM 228 O PHE A 17 2.156 7.644 -1.154 1.00 0.00 O ATOM 229 CB PHE A 17 -0.493 8.388 -2.959 1.00 0.00 C ATOM 230 CG PHE A 17 -1.710 8.140 -3.807 1.00 0.00 C ATOM 231 CD1 PHE A 17 -2.646 7.181 -3.453 1.00 0.00 C ATOM 232 CD2 PHE A 17 -1.925 8.887 -4.953 1.00 0.00 C ATOM 233 CE1 PHE A 17 -3.767 6.969 -4.230 1.00 0.00 C ATOM 234 CE2 PHE A 17 -3.047 8.681 -5.733 1.00 0.00 C ATOM 235 CZ PHE A 17 -3.969 7.719 -5.371 1.00 0.00 C ATOM 0 H PHE A 17 -0.147 6.485 -0.969 1.00 0.00 H new ATOM 0 HA PHE A 17 0.601 6.723 -3.808 1.00 0.00 H new ATOM 0 HB2 PHE A 17 -0.819 8.675 -1.959 1.00 0.00 H new ATOM 0 HB3 PHE A 17 0.051 9.237 -3.373 1.00 0.00 H new ATOM 0 HD1 PHE A 17 -2.497 6.593 -2.559 1.00 0.00 H new ATOM 0 HD2 PHE A 17 -1.207 9.640 -5.241 1.00 0.00 H new ATOM 0 HE1 PHE A 17 -4.487 6.216 -3.945 1.00 0.00 H new ATOM 0 HE2 PHE A 17 -3.202 9.271 -6.624 1.00 0.00 H new ATOM 0 HZ PHE A 17 -4.846 7.554 -5.979 1.00 0.00 H new ATOM 245 N SER A 18 2.578 8.284 -3.286 1.00 0.00 N ATOM 246 CA SER A 18 3.875 8.857 -2.982 1.00 0.00 C ATOM 247 C SER A 18 3.728 10.299 -2.534 1.00 0.00 C ATOM 248 O SER A 18 2.696 10.936 -2.774 1.00 0.00 O ATOM 249 CB SER A 18 4.804 8.785 -4.191 1.00 0.00 C ATOM 250 OG SER A 18 4.086 8.873 -5.405 1.00 0.00 O ATOM 0 H SER A 18 2.310 8.350 -4.268 1.00 0.00 H new ATOM 0 HA SER A 18 4.314 8.274 -2.172 1.00 0.00 H new ATOM 0 HB2 SER A 18 5.533 9.594 -4.139 1.00 0.00 H new ATOM 0 HB3 SER A 18 5.363 7.850 -4.165 1.00 0.00 H new ATOM 0 HG SER A 18 4.134 9.790 -5.748 1.00 0.00 H new ATOM 256 N ASP A 19 4.760 10.808 -1.884 1.00 0.00 N ATOM 257 CA ASP A 19 4.762 12.181 -1.398 1.00 0.00 C ATOM 258 C ASP A 19 4.727 13.150 -2.565 1.00 0.00 C ATOM 259 O ASP A 19 4.198 14.258 -2.450 1.00 0.00 O ATOM 260 CB ASP A 19 5.980 12.446 -0.509 1.00 0.00 C ATOM 261 CG ASP A 19 7.291 12.420 -1.261 1.00 0.00 C ATOM 262 OD1 ASP A 19 7.587 11.388 -1.896 1.00 0.00 O ATOM 263 OD2 ASP A 19 8.030 13.422 -1.190 1.00 0.00 O ATOM 0 H ASP A 19 5.614 10.289 -1.678 1.00 0.00 H new ATOM 0 HA ASP A 19 3.868 12.333 -0.793 1.00 0.00 H new ATOM 0 HB2 ASP A 19 5.865 13.418 -0.028 1.00 0.00 H new ATOM 0 HB3 ASP A 19 6.010 11.699 0.285 1.00 0.00 H new ATOM 268 N ASP A 20 5.277 12.710 -3.691 1.00 0.00 N ATOM 269 CA ASP A 20 5.301 13.519 -4.905 1.00 0.00 C ATOM 270 C ASP A 20 3.881 13.760 -5.427 1.00 0.00 C ATOM 271 O ASP A 20 3.612 14.777 -6.069 1.00 0.00 O ATOM 272 CB ASP A 20 6.181 12.872 -5.989 1.00 0.00 C ATOM 273 CG ASP A 20 5.835 11.421 -6.267 1.00 0.00 C ATOM 274 OD1 ASP A 20 4.687 11.139 -6.659 1.00 0.00 O ATOM 275 OD2 ASP A 20 6.710 10.554 -6.096 1.00 0.00 O ATOM 0 H ASP A 20 5.714 11.794 -3.789 1.00 0.00 H new ATOM 0 HA ASP A 20 5.740 14.485 -4.653 1.00 0.00 H new ATOM 0 HB2 ASP A 20 6.084 13.443 -6.912 1.00 0.00 H new ATOM 0 HB3 ASP A 20 7.225 12.936 -5.683 1.00 0.00 H new ATOM 280 N GLY A 21 2.970 12.834 -5.131 1.00 0.00 N ATOM 281 CA GLY A 21 1.592 12.987 -5.563 1.00 0.00 C ATOM 282 C GLY A 21 1.143 11.914 -6.538 1.00 0.00 C ATOM 283 O GLY A 21 -0.017 11.892 -6.953 1.00 0.00 O ATOM 0 H GLY A 21 3.162 11.984 -4.601 1.00 0.00 H new ATOM 0 HA2 GLY A 21 0.941 12.969 -4.689 1.00 0.00 H new ATOM 0 HA3 GLY A 21 1.472 13.965 -6.030 1.00 0.00 H new ATOM 287 N THR A 22 2.052 11.032 -6.912 1.00 0.00 N ATOM 288 CA THR A 22 1.740 9.967 -7.849 1.00 0.00 C ATOM 289 C THR A 22 1.198 8.737 -7.120 1.00 0.00 C ATOM 290 O THR A 22 1.482 8.511 -5.942 1.00 0.00 O ATOM 291 CB THR A 22 2.990 9.568 -8.666 1.00 0.00 C ATOM 292 OG1 THR A 22 3.704 10.743 -9.062 1.00 0.00 O ATOM 293 CG2 THR A 22 2.608 8.771 -9.907 1.00 0.00 C ATOM 0 H THR A 22 3.016 11.032 -6.580 1.00 0.00 H new ATOM 0 HA THR A 22 0.975 10.344 -8.528 1.00 0.00 H new ATOM 0 HB THR A 22 3.620 8.943 -8.033 1.00 0.00 H new ATOM 0 HG1 THR A 22 4.320 11.008 -8.347 1.00 0.00 H new ATOM 0 HG21 THR A 22 3.509 8.505 -10.460 1.00 0.00 H new ATOM 0 HG22 THR A 22 2.084 7.863 -9.609 1.00 0.00 H new ATOM 0 HG23 THR A 22 1.958 9.374 -10.541 1.00 0.00 H new ATOM 301 N PHE A 23 0.413 7.944 -7.826 1.00 0.00 N ATOM 302 CA PHE A 23 -0.159 6.737 -7.263 1.00 0.00 C ATOM 303 C PHE A 23 0.911 5.649 -7.178 1.00 0.00 C ATOM 304 O PHE A 23 1.594 5.365 -8.160 1.00 0.00 O ATOM 305 CB PHE A 23 -1.334 6.273 -8.129 1.00 0.00 C ATOM 306 CG PHE A 23 -1.892 4.930 -7.753 1.00 0.00 C ATOM 307 CD1 PHE A 23 -2.284 4.662 -6.452 1.00 0.00 C ATOM 308 CD2 PHE A 23 -2.022 3.934 -8.707 1.00 0.00 C ATOM 309 CE1 PHE A 23 -2.795 3.426 -6.111 1.00 0.00 C ATOM 310 CE2 PHE A 23 -2.533 2.696 -8.371 1.00 0.00 C ATOM 311 CZ PHE A 23 -2.920 2.442 -7.072 1.00 0.00 C ATOM 0 H PHE A 23 0.156 8.117 -8.798 1.00 0.00 H new ATOM 0 HA PHE A 23 -0.526 6.941 -6.257 1.00 0.00 H new ATOM 0 HB2 PHE A 23 -2.131 7.014 -8.066 1.00 0.00 H new ATOM 0 HB3 PHE A 23 -1.011 6.240 -9.170 1.00 0.00 H new ATOM 0 HD1 PHE A 23 -2.189 5.428 -5.697 1.00 0.00 H new ATOM 0 HD2 PHE A 23 -1.720 4.128 -9.726 1.00 0.00 H new ATOM 0 HE1 PHE A 23 -3.097 3.228 -5.093 1.00 0.00 H new ATOM 0 HE2 PHE A 23 -2.629 1.928 -9.124 1.00 0.00 H new ATOM 0 HZ PHE A 23 -3.320 1.475 -6.806 1.00 0.00 H new ATOM 321 N VAL A 24 1.053 5.049 -6.006 1.00 0.00 N ATOM 322 CA VAL A 24 2.041 4.000 -5.812 1.00 0.00 C ATOM 323 C VAL A 24 1.451 2.631 -6.119 1.00 0.00 C ATOM 324 O VAL A 24 1.850 1.982 -7.087 1.00 0.00 O ATOM 325 CB VAL A 24 2.601 4.012 -4.374 1.00 0.00 C ATOM 326 CG1 VAL A 24 3.424 2.765 -4.097 1.00 0.00 C ATOM 327 CG2 VAL A 24 3.440 5.254 -4.144 1.00 0.00 C ATOM 0 H VAL A 24 0.499 5.270 -5.178 1.00 0.00 H new ATOM 0 HA VAL A 24 2.859 4.198 -6.505 1.00 0.00 H new ATOM 0 HB VAL A 24 1.757 4.023 -3.685 1.00 0.00 H new ATOM 0 HG11 VAL A 24 3.806 2.800 -3.077 1.00 0.00 H new ATOM 0 HG12 VAL A 24 2.798 1.881 -4.220 1.00 0.00 H new ATOM 0 HG13 VAL A 24 4.259 2.718 -4.796 1.00 0.00 H new ATOM 0 HG21 VAL A 24 3.828 5.248 -3.125 1.00 0.00 H new ATOM 0 HG22 VAL A 24 4.271 5.267 -4.849 1.00 0.00 H new ATOM 0 HG23 VAL A 24 2.825 6.141 -4.292 1.00 0.00 H new ATOM 337 N CYS A 25 0.504 2.198 -5.289 1.00 0.00 N ATOM 338 CA CYS A 25 -0.140 0.898 -5.459 1.00 0.00 C ATOM 339 C CYS A 25 -1.124 0.639 -4.331 1.00 0.00 C ATOM 340 O CYS A 25 -0.915 1.081 -3.200 1.00 0.00 O ATOM 341 CB CYS A 25 0.900 -0.234 -5.479 1.00 0.00 C ATOM 342 SG CYS A 25 1.902 -0.355 -3.957 1.00 0.00 S ATOM 0 H CYS A 25 0.165 2.732 -4.489 1.00 0.00 H new ATOM 0 HA CYS A 25 -0.669 0.917 -6.412 1.00 0.00 H new ATOM 0 HB2 CYS A 25 0.386 -1.182 -5.639 1.00 0.00 H new ATOM 0 HB3 CYS A 25 1.566 -0.085 -6.329 1.00 0.00 H new ATOM 347 N GLU A 26 -2.182 -0.091 -4.630 1.00 0.00 N ATOM 348 CA GLU A 26 -3.165 -0.432 -3.624 1.00 0.00 C ATOM 349 C GLU A 26 -2.783 -1.744 -2.957 1.00 0.00 C ATOM 350 O GLU A 26 -2.222 -2.636 -3.595 1.00 0.00 O ATOM 351 CB GLU A 26 -4.575 -0.502 -4.211 1.00 0.00 C ATOM 352 CG GLU A 26 -4.633 -0.966 -5.656 1.00 0.00 C ATOM 353 CD GLU A 26 -5.389 0.010 -6.531 1.00 0.00 C ATOM 354 OE1 GLU A 26 -5.794 1.076 -6.016 1.00 0.00 O ATOM 355 OE2 GLU A 26 -5.575 -0.277 -7.724 1.00 0.00 O ATOM 0 H GLU A 26 -2.381 -0.458 -5.561 1.00 0.00 H new ATOM 0 HA GLU A 26 -3.175 0.358 -2.873 1.00 0.00 H new ATOM 0 HB2 GLU A 26 -5.176 -1.177 -3.601 1.00 0.00 H new ATOM 0 HB3 GLU A 26 -5.034 0.484 -4.141 1.00 0.00 H new ATOM 0 HG2 GLU A 26 -3.620 -1.088 -6.039 1.00 0.00 H new ATOM 0 HG3 GLU A 26 -5.112 -1.944 -5.705 1.00 0.00 H new ATOM 362 N GLY A 27 -3.068 -1.838 -1.670 1.00 0.00 N ATOM 363 CA GLY A 27 -2.740 -3.026 -0.915 1.00 0.00 C ATOM 364 C GLY A 27 -3.502 -4.247 -1.382 1.00 0.00 C ATOM 365 O GLY A 27 -4.671 -4.154 -1.766 1.00 0.00 O ATOM 0 H GLY A 27 -3.526 -1.104 -1.130 1.00 0.00 H new ATOM 0 HA2 GLY A 27 -1.670 -3.218 -0.996 1.00 0.00 H new ATOM 0 HA3 GLY A 27 -2.954 -2.851 0.139 1.00 0.00 H new ATOM 369 N GLU A 28 -2.839 -5.393 -1.357 1.00 0.00 N ATOM 370 CA GLU A 28 -3.457 -6.637 -1.783 1.00 0.00 C ATOM 371 C GLU A 28 -3.769 -7.548 -0.593 1.00 0.00 C ATOM 372 O GLU A 28 -4.599 -8.458 -0.705 1.00 0.00 O ATOM 373 CB GLU A 28 -2.579 -7.347 -2.829 1.00 0.00 C ATOM 374 CG GLU A 28 -1.088 -7.349 -2.514 1.00 0.00 C ATOM 375 CD GLU A 28 -0.670 -8.471 -1.585 1.00 0.00 C ATOM 376 OE1 GLU A 28 -1.518 -9.313 -1.234 1.00 0.00 O ATOM 377 OE2 GLU A 28 0.517 -8.518 -1.201 1.00 0.00 O ATOM 0 H GLU A 28 -1.872 -5.486 -1.046 1.00 0.00 H new ATOM 0 HA GLU A 28 -4.410 -6.396 -2.254 1.00 0.00 H new ATOM 0 HB2 GLU A 28 -2.917 -8.379 -2.927 1.00 0.00 H new ATOM 0 HB3 GLU A 28 -2.731 -6.868 -3.796 1.00 0.00 H new ATOM 0 HG2 GLU A 28 -0.528 -7.431 -3.445 1.00 0.00 H new ATOM 0 HG3 GLU A 28 -0.818 -6.394 -2.063 1.00 0.00 H new ATOM 384 N SER A 29 -3.124 -7.299 0.546 1.00 0.00 N ATOM 385 CA SER A 29 -3.353 -8.103 1.743 1.00 0.00 C ATOM 386 C SER A 29 -4.785 -7.959 2.232 1.00 0.00 C ATOM 387 O SER A 29 -5.292 -6.850 2.395 1.00 0.00 O ATOM 388 CB SER A 29 -2.379 -7.715 2.857 1.00 0.00 C ATOM 389 OG SER A 29 -1.074 -8.191 2.579 1.00 0.00 O ATOM 0 H SER A 29 -2.442 -6.550 0.664 1.00 0.00 H new ATOM 0 HA SER A 29 -3.181 -9.146 1.476 1.00 0.00 H new ATOM 0 HB2 SER A 29 -2.359 -6.631 2.966 1.00 0.00 H new ATOM 0 HB3 SER A 29 -2.725 -8.124 3.806 1.00 0.00 H new ATOM 0 HG SER A 29 -0.481 -7.432 2.398 1.00 0.00 H new ATOM 395 N ASP A 30 -5.430 -9.092 2.460 1.00 0.00 N ATOM 396 CA ASP A 30 -6.807 -9.105 2.928 1.00 0.00 C ATOM 397 C ASP A 30 -6.878 -8.690 4.393 1.00 0.00 C ATOM 398 O ASP A 30 -6.177 -9.252 5.235 1.00 0.00 O ATOM 399 CB ASP A 30 -7.412 -10.501 2.737 1.00 0.00 C ATOM 400 CG ASP A 30 -8.895 -10.545 3.050 1.00 0.00 C ATOM 401 OD1 ASP A 30 -9.653 -9.749 2.455 1.00 0.00 O ATOM 402 OD2 ASP A 30 -9.307 -11.388 3.870 1.00 0.00 O ATOM 0 H ASP A 30 -5.021 -10.017 2.328 1.00 0.00 H new ATOM 0 HA ASP A 30 -7.383 -8.389 2.342 1.00 0.00 H new ATOM 0 HB2 ASP A 30 -7.252 -10.824 1.708 1.00 0.00 H new ATOM 0 HB3 ASP A 30 -6.888 -11.210 3.378 1.00 0.00 H new ATOM 407 N PRO A 31 -7.723 -7.694 4.716 1.00 0.00 N ATOM 408 CA PRO A 31 -7.892 -7.202 6.088 1.00 0.00 C ATOM 409 C PRO A 31 -8.670 -8.196 6.948 1.00 0.00 C ATOM 410 O PRO A 31 -9.735 -7.882 7.485 1.00 0.00 O ATOM 411 CB PRO A 31 -8.678 -5.903 5.904 1.00 0.00 C ATOM 412 CG PRO A 31 -9.442 -6.097 4.641 1.00 0.00 C ATOM 413 CD PRO A 31 -8.587 -6.971 3.762 1.00 0.00 C ATOM 0 HA PRO A 31 -6.942 -7.059 6.603 1.00 0.00 H new ATOM 0 HB2 PRO A 31 -9.346 -5.722 6.746 1.00 0.00 H new ATOM 0 HB3 PRO A 31 -8.011 -5.043 5.835 1.00 0.00 H new ATOM 0 HG2 PRO A 31 -10.406 -6.567 4.837 1.00 0.00 H new ATOM 0 HG3 PRO A 31 -9.646 -5.141 4.159 1.00 0.00 H new ATOM 0 HD2 PRO A 31 -9.193 -7.658 3.171 1.00 0.00 H new ATOM 0 HD3 PRO A 31 -8.000 -6.379 3.060 1.00 0.00 H new ATOM 421 N ARG A 32 -8.139 -9.402 7.042 1.00 0.00 N ATOM 422 CA ARG A 32 -8.769 -10.472 7.790 1.00 0.00 C ATOM 423 C ARG A 32 -7.716 -11.428 8.343 1.00 0.00 C ATOM 424 O ARG A 32 -7.808 -11.877 9.485 1.00 0.00 O ATOM 425 CB ARG A 32 -9.739 -11.209 6.868 1.00 0.00 C ATOM 426 CG ARG A 32 -10.436 -12.399 7.493 1.00 0.00 C ATOM 427 CD ARG A 32 -11.398 -13.061 6.512 1.00 0.00 C ATOM 428 NE ARG A 32 -12.626 -12.277 6.298 1.00 0.00 N ATOM 429 CZ ARG A 32 -12.773 -11.314 5.375 1.00 0.00 C ATOM 430 NH1 ARG A 32 -11.791 -11.018 4.532 1.00 0.00 N ATOM 431 NH2 ARG A 32 -13.922 -10.648 5.294 1.00 0.00 N ATOM 0 H ARG A 32 -7.258 -9.666 6.601 1.00 0.00 H new ATOM 0 HA ARG A 32 -9.317 -10.058 8.636 1.00 0.00 H new ATOM 0 HB2 ARG A 32 -10.495 -10.504 6.523 1.00 0.00 H new ATOM 0 HB3 ARG A 32 -9.193 -11.548 5.987 1.00 0.00 H new ATOM 0 HG2 ARG A 32 -9.693 -13.126 7.822 1.00 0.00 H new ATOM 0 HG3 ARG A 32 -10.983 -12.078 8.380 1.00 0.00 H new ATOM 0 HD2 ARG A 32 -10.893 -13.205 5.557 1.00 0.00 H new ATOM 0 HD3 ARG A 32 -11.665 -14.050 6.884 1.00 0.00 H new ATOM 0 HE ARG A 32 -13.426 -12.481 6.897 1.00 0.00 H new ATOM 0 HH11 ARG A 32 -10.908 -11.526 4.580 1.00 0.00 H new ATOM 0 HH12 ARG A 32 -11.920 -10.283 3.837 1.00 0.00 H new ATOM 0 HH21 ARG A 32 -14.686 -10.870 5.932 1.00 0.00 H new ATOM 0 HH22 ARG A 32 -14.038 -9.915 4.594 1.00 0.00 H new ATOM 444 N ASN A 33 -6.710 -11.728 7.533 1.00 0.00 N ATOM 445 CA ASN A 33 -5.640 -12.622 7.950 1.00 0.00 C ATOM 446 C ASN A 33 -4.280 -12.029 7.595 1.00 0.00 C ATOM 447 O ASN A 33 -4.083 -11.506 6.499 1.00 0.00 O ATOM 448 CB ASN A 33 -5.795 -14.010 7.312 1.00 0.00 C ATOM 449 CG ASN A 33 -5.600 -14.002 5.805 1.00 0.00 C ATOM 450 OD1 ASN A 33 -6.346 -13.360 5.072 1.00 0.00 O ATOM 451 ND2 ASN A 33 -4.588 -14.717 5.334 1.00 0.00 N ATOM 0 H ASN A 33 -6.613 -11.366 6.585 1.00 0.00 H new ATOM 0 HA ASN A 33 -5.704 -12.737 9.032 1.00 0.00 H new ATOM 0 HB2 ASN A 33 -5.073 -14.692 7.762 1.00 0.00 H new ATOM 0 HB3 ASN A 33 -6.787 -14.399 7.541 1.00 0.00 H new ATOM 0 HD21 ASN A 33 -4.408 -14.746 4.330 1.00 0.00 H new ATOM 0 HD22 ASN A 33 -3.989 -15.238 5.975 1.00 0.00 H new ATOM 458 N PRO A 34 -3.326 -12.086 8.532 1.00 0.00 N ATOM 459 CA PRO A 34 -1.980 -11.547 8.329 1.00 0.00 C ATOM 460 C PRO A 34 -1.190 -12.340 7.292 1.00 0.00 C ATOM 461 O PRO A 34 -1.097 -13.567 7.371 1.00 0.00 O ATOM 462 CB PRO A 34 -1.318 -11.671 9.711 1.00 0.00 C ATOM 463 CG PRO A 34 -2.433 -11.943 10.662 1.00 0.00 C ATOM 464 CD PRO A 34 -3.480 -12.669 9.871 1.00 0.00 C ATOM 0 HA PRO A 34 -2.011 -10.525 7.951 1.00 0.00 H new ATOM 0 HB2 PRO A 34 -0.585 -12.478 9.724 1.00 0.00 H new ATOM 0 HB3 PRO A 34 -0.790 -10.755 9.977 1.00 0.00 H new ATOM 0 HG2 PRO A 34 -2.091 -12.546 11.503 1.00 0.00 H new ATOM 0 HG3 PRO A 34 -2.829 -11.015 11.075 1.00 0.00 H new ATOM 0 HD2 PRO A 34 -3.312 -13.746 9.867 1.00 0.00 H new ATOM 0 HD3 PRO A 34 -4.480 -12.504 10.273 1.00 0.00 H new ATOM 472 N LYS A 35 -0.612 -11.635 6.332 1.00 0.00 N ATOM 473 CA LYS A 35 0.181 -12.269 5.292 1.00 0.00 C ATOM 474 C LYS A 35 1.623 -11.788 5.372 1.00 0.00 C ATOM 475 O LYS A 35 1.875 -10.599 5.570 1.00 0.00 O ATOM 476 CB LYS A 35 -0.409 -11.977 3.909 1.00 0.00 C ATOM 477 CG LYS A 35 0.434 -12.510 2.754 1.00 0.00 C ATOM 478 CD LYS A 35 -0.314 -12.451 1.431 1.00 0.00 C ATOM 479 CE LYS A 35 -0.807 -11.047 1.116 1.00 0.00 C ATOM 480 NZ LYS A 35 0.309 -10.086 0.901 1.00 0.00 N ATOM 0 H LYS A 35 -0.678 -10.620 6.252 1.00 0.00 H new ATOM 0 HA LYS A 35 0.162 -13.348 5.446 1.00 0.00 H new ATOM 0 HB2 LYS A 35 -1.406 -12.413 3.850 1.00 0.00 H new ATOM 0 HB3 LYS A 35 -0.526 -10.899 3.794 1.00 0.00 H new ATOM 0 HG2 LYS A 35 1.353 -11.929 2.677 1.00 0.00 H new ATOM 0 HG3 LYS A 35 0.724 -13.540 2.961 1.00 0.00 H new ATOM 0 HD2 LYS A 35 0.340 -12.794 0.629 1.00 0.00 H new ATOM 0 HD3 LYS A 35 -1.163 -13.134 1.464 1.00 0.00 H new ATOM 0 HE2 LYS A 35 -1.433 -11.077 0.224 1.00 0.00 H new ATOM 0 HE3 LYS A 35 -1.434 -10.693 1.934 1.00 0.00 H new ATOM 0 HZ1 LYS A 35 0.058 -9.165 1.313 1.00 0.00 H new ATOM 0 HZ2 LYS A 35 1.171 -10.447 1.358 1.00 0.00 H new ATOM 0 HZ3 LYS A 35 0.479 -9.974 -0.119 1.00 0.00 H new ATOM 493 N ALA A 36 2.559 -12.719 5.231 1.00 0.00 N ATOM 494 CA ALA A 36 3.978 -12.400 5.295 1.00 0.00 C ATOM 495 C ALA A 36 4.374 -11.427 4.189 1.00 0.00 C ATOM 496 O ALA A 36 4.221 -11.723 3.004 1.00 0.00 O ATOM 497 CB ALA A 36 4.807 -13.671 5.204 1.00 0.00 C ATOM 0 H ALA A 36 2.358 -13.706 5.071 1.00 0.00 H new ATOM 0 HA ALA A 36 4.174 -11.918 6.253 1.00 0.00 H new ATOM 0 HB1 ALA A 36 5.866 -13.419 5.253 1.00 0.00 H new ATOM 0 HB2 ALA A 36 4.553 -14.331 6.033 1.00 0.00 H new ATOM 0 HB3 ALA A 36 4.597 -14.175 4.261 1.00 0.00 H new ATOM 503 N CYS A 37 4.886 -10.276 4.594 1.00 0.00 N ATOM 504 CA CYS A 37 5.317 -9.241 3.667 1.00 0.00 C ATOM 505 C CYS A 37 6.453 -8.440 4.287 1.00 0.00 C ATOM 506 O CYS A 37 6.479 -8.233 5.502 1.00 0.00 O ATOM 507 CB CYS A 37 4.162 -8.292 3.325 1.00 0.00 C ATOM 508 SG CYS A 37 2.831 -9.026 2.317 1.00 0.00 S ATOM 0 H CYS A 37 5.015 -10.032 5.576 1.00 0.00 H new ATOM 0 HA CYS A 37 5.655 -9.725 2.751 1.00 0.00 H new ATOM 0 HB2 CYS A 37 3.730 -7.920 4.254 1.00 0.00 H new ATOM 0 HB3 CYS A 37 4.566 -7.430 2.794 1.00 0.00 H new ATOM 513 N PRO A 38 7.412 -7.983 3.469 1.00 0.00 N ATOM 514 CA PRO A 38 8.549 -7.199 3.953 1.00 0.00 C ATOM 515 C PRO A 38 8.102 -5.884 4.589 1.00 0.00 C ATOM 516 O PRO A 38 7.349 -5.117 3.990 1.00 0.00 O ATOM 517 CB PRO A 38 9.377 -6.930 2.690 1.00 0.00 C ATOM 518 CG PRO A 38 8.435 -7.139 1.555 1.00 0.00 C ATOM 519 CD PRO A 38 7.463 -8.189 2.013 1.00 0.00 C ATOM 0 HA PRO A 38 9.106 -7.725 4.728 1.00 0.00 H new ATOM 0 HB2 PRO A 38 9.776 -5.916 2.689 1.00 0.00 H new ATOM 0 HB3 PRO A 38 10.228 -7.608 2.625 1.00 0.00 H new ATOM 0 HG2 PRO A 38 7.919 -6.213 1.301 1.00 0.00 H new ATOM 0 HG3 PRO A 38 8.967 -7.463 0.661 1.00 0.00 H new ATOM 0 HD2 PRO A 38 6.483 -8.060 1.553 1.00 0.00 H new ATOM 0 HD3 PRO A 38 7.804 -9.193 1.759 1.00 0.00 H new ATOM 527 N ARG A 39 8.575 -5.630 5.802 1.00 0.00 N ATOM 528 CA ARG A 39 8.236 -4.411 6.526 1.00 0.00 C ATOM 529 C ARG A 39 9.191 -3.288 6.128 1.00 0.00 C ATOM 530 O ARG A 39 9.737 -2.573 6.968 1.00 0.00 O ATOM 531 CB ARG A 39 8.287 -4.663 8.039 1.00 0.00 C ATOM 532 CG ARG A 39 7.718 -3.526 8.878 1.00 0.00 C ATOM 533 CD ARG A 39 7.805 -3.831 10.366 1.00 0.00 C ATOM 534 NE ARG A 39 7.371 -2.701 11.196 1.00 0.00 N ATOM 535 CZ ARG A 39 6.113 -2.252 11.266 1.00 0.00 C ATOM 536 NH1 ARG A 39 5.140 -2.862 10.594 1.00 0.00 N ATOM 537 NH2 ARG A 39 5.829 -1.198 12.027 1.00 0.00 N ATOM 0 H ARG A 39 9.200 -6.257 6.309 1.00 0.00 H new ATOM 0 HA ARG A 39 7.221 -4.109 6.266 1.00 0.00 H new ATOM 0 HB2 ARG A 39 7.736 -5.577 8.263 1.00 0.00 H new ATOM 0 HB3 ARG A 39 9.322 -4.835 8.333 1.00 0.00 H new ATOM 0 HG2 ARG A 39 8.262 -2.606 8.662 1.00 0.00 H new ATOM 0 HG3 ARG A 39 6.678 -3.354 8.601 1.00 0.00 H new ATOM 0 HD2 ARG A 39 7.189 -4.702 10.592 1.00 0.00 H new ATOM 0 HD3 ARG A 39 8.832 -4.092 10.621 1.00 0.00 H new ATOM 0 HE ARG A 39 8.077 -2.226 11.758 1.00 0.00 H new ATOM 0 HH11 ARG A 39 5.351 -3.678 10.020 1.00 0.00 H new ATOM 0 HH12 ARG A 39 4.183 -2.513 10.653 1.00 0.00 H new ATOM 0 HH21 ARG A 39 6.569 -0.735 12.554 1.00 0.00 H new ATOM 0 HH22 ARG A 39 4.871 -0.853 12.083 1.00 0.00 H new ATOM 550 N ASN A 40 9.391 -3.153 4.832 1.00 0.00 N ATOM 551 CA ASN A 40 10.276 -2.134 4.294 1.00 0.00 C ATOM 552 C ASN A 40 9.539 -1.292 3.263 1.00 0.00 C ATOM 553 O ASN A 40 8.991 -1.818 2.293 1.00 0.00 O ATOM 554 CB ASN A 40 11.517 -2.791 3.672 1.00 0.00 C ATOM 555 CG ASN A 40 12.531 -1.783 3.155 1.00 0.00 C ATOM 556 OD1 ASN A 40 12.302 -1.101 2.162 1.00 0.00 O ATOM 557 ND2 ASN A 40 13.667 -1.686 3.829 1.00 0.00 N ATOM 0 H ASN A 40 8.949 -3.741 4.125 1.00 0.00 H new ATOM 0 HA ASN A 40 10.600 -1.480 5.103 1.00 0.00 H new ATOM 0 HB2 ASN A 40 11.995 -3.428 4.416 1.00 0.00 H new ATOM 0 HB3 ASN A 40 11.206 -3.437 2.851 1.00 0.00 H new ATOM 0 HD21 ASN A 40 14.385 -1.028 3.526 1.00 0.00 H new ATOM 0 HD22 ASN A 40 13.824 -2.269 4.651 1.00 0.00 H new ATOM 564 N ALA A 41 9.527 0.014 3.486 1.00 0.00 N ATOM 565 CA ALA A 41 8.865 0.943 2.585 1.00 0.00 C ATOM 566 C ALA A 41 9.814 1.388 1.488 1.00 0.00 C ATOM 567 O ALA A 41 10.988 1.653 1.750 1.00 0.00 O ATOM 568 CB ALA A 41 8.357 2.153 3.352 1.00 0.00 C ATOM 0 H ALA A 41 9.972 0.456 4.290 1.00 0.00 H new ATOM 0 HA ALA A 41 8.017 0.432 2.129 1.00 0.00 H new ATOM 0 HB1 ALA A 41 7.864 2.839 2.664 1.00 0.00 H new ATOM 0 HB2 ALA A 41 7.647 1.830 4.113 1.00 0.00 H new ATOM 0 HB3 ALA A 41 9.196 2.659 3.830 1.00 0.00 H new ATOM 574 N ASP A 42 9.311 1.485 0.267 1.00 0.00 N ATOM 575 CA ASP A 42 10.144 1.917 -0.842 1.00 0.00 C ATOM 576 C ASP A 42 10.313 3.430 -0.801 1.00 0.00 C ATOM 577 O ASP A 42 9.448 4.132 -0.273 1.00 0.00 O ATOM 578 CB ASP A 42 9.604 1.415 -2.202 1.00 0.00 C ATOM 579 CG ASP A 42 8.332 2.088 -2.694 1.00 0.00 C ATOM 580 OD1 ASP A 42 8.321 3.318 -2.887 1.00 0.00 O ATOM 581 OD2 ASP A 42 7.346 1.367 -2.946 1.00 0.00 O ATOM 0 H ASP A 42 8.344 1.274 0.022 1.00 0.00 H new ATOM 0 HA ASP A 42 11.130 1.465 -0.734 1.00 0.00 H new ATOM 0 HB2 ASP A 42 10.381 1.553 -2.954 1.00 0.00 H new ATOM 0 HB3 ASP A 42 9.420 0.343 -2.126 1.00 0.00 H new ATOM 586 N PRO A 43 11.456 3.943 -1.312 1.00 0.00 N ATOM 587 CA PRO A 43 11.774 5.386 -1.319 1.00 0.00 C ATOM 588 C PRO A 43 10.823 6.177 -2.209 1.00 0.00 C ATOM 589 O PRO A 43 11.226 6.788 -3.200 1.00 0.00 O ATOM 590 CB PRO A 43 13.204 5.440 -1.870 1.00 0.00 C ATOM 591 CG PRO A 43 13.367 4.171 -2.632 1.00 0.00 C ATOM 592 CD PRO A 43 12.546 3.147 -1.903 1.00 0.00 C ATOM 0 HA PRO A 43 11.676 5.831 -0.329 1.00 0.00 H new ATOM 0 HB2 PRO A 43 13.348 6.308 -2.513 1.00 0.00 H new ATOM 0 HB3 PRO A 43 13.935 5.515 -1.065 1.00 0.00 H new ATOM 0 HG2 PRO A 43 13.025 4.286 -3.661 1.00 0.00 H new ATOM 0 HG3 PRO A 43 14.415 3.873 -2.676 1.00 0.00 H new ATOM 0 HD2 PRO A 43 12.164 2.382 -2.579 1.00 0.00 H new ATOM 0 HD3 PRO A 43 13.129 2.634 -1.138 1.00 0.00 H new ATOM 600 N ARG A 44 9.559 6.118 -1.847 1.00 0.00 N ATOM 601 CA ARG A 44 8.488 6.762 -2.570 1.00 0.00 C ATOM 602 C ARG A 44 7.202 6.665 -1.748 1.00 0.00 C ATOM 603 O ARG A 44 6.345 7.544 -1.812 1.00 0.00 O ATOM 604 CB ARG A 44 8.322 6.079 -3.932 1.00 0.00 C ATOM 605 CG ARG A 44 7.059 6.451 -4.677 1.00 0.00 C ATOM 606 CD ARG A 44 6.749 5.434 -5.758 1.00 0.00 C ATOM 607 NE ARG A 44 6.765 4.064 -5.235 1.00 0.00 N ATOM 608 CZ ARG A 44 6.294 3.006 -5.891 1.00 0.00 C ATOM 609 NH1 ARG A 44 5.738 3.153 -7.090 1.00 0.00 N ATOM 610 NH2 ARG A 44 6.367 1.802 -5.339 1.00 0.00 N ATOM 0 H ARG A 44 9.242 5.608 -1.022 1.00 0.00 H new ATOM 0 HA ARG A 44 8.717 7.815 -2.735 1.00 0.00 H new ATOM 0 HB2 ARG A 44 9.181 6.328 -4.555 1.00 0.00 H new ATOM 0 HB3 ARG A 44 8.336 4.999 -3.786 1.00 0.00 H new ATOM 0 HG2 ARG A 44 6.224 6.511 -3.979 1.00 0.00 H new ATOM 0 HG3 ARG A 44 7.173 7.439 -5.123 1.00 0.00 H new ATOM 0 HD2 ARG A 44 5.771 5.648 -6.189 1.00 0.00 H new ATOM 0 HD3 ARG A 44 7.478 5.525 -6.563 1.00 0.00 H new ATOM 0 HE ARG A 44 7.163 3.912 -4.308 1.00 0.00 H new ATOM 0 HH11 ARG A 44 5.671 4.080 -7.511 1.00 0.00 H new ATOM 0 HH12 ARG A 44 5.379 2.339 -7.589 1.00 0.00 H new ATOM 0 HH21 ARG A 44 6.783 1.689 -4.415 1.00 0.00 H new ATOM 0 HH22 ARG A 44 6.007 0.989 -5.839 1.00 0.00 H new ATOM 623 N ILE A 45 7.076 5.582 -0.969 1.00 0.00 N ATOM 624 CA ILE A 45 5.889 5.377 -0.131 1.00 0.00 C ATOM 625 C ILE A 45 5.698 6.524 0.860 1.00 0.00 C ATOM 626 O ILE A 45 6.492 6.684 1.788 1.00 0.00 O ATOM 627 CB ILE A 45 5.986 4.068 0.689 1.00 0.00 C ATOM 628 CG1 ILE A 45 6.237 2.865 -0.216 1.00 0.00 C ATOM 629 CG2 ILE A 45 4.720 3.858 1.513 1.00 0.00 C ATOM 630 CD1 ILE A 45 5.090 2.537 -1.143 1.00 0.00 C ATOM 0 H ILE A 45 7.774 4.842 -0.902 1.00 0.00 H new ATOM 0 HA ILE A 45 5.044 5.326 -0.818 1.00 0.00 H new ATOM 0 HB ILE A 45 6.834 4.161 1.367 1.00 0.00 H new ATOM 0 HG12 ILE A 45 7.129 3.054 -0.813 1.00 0.00 H new ATOM 0 HG13 ILE A 45 6.447 1.995 0.406 1.00 0.00 H new ATOM 0 HG21 ILE A 45 4.806 2.933 2.083 1.00 0.00 H new ATOM 0 HG22 ILE A 45 4.589 4.695 2.198 1.00 0.00 H new ATOM 0 HG23 ILE A 45 3.859 3.795 0.848 1.00 0.00 H new ATOM 0 HD11 ILE A 45 5.350 1.670 -1.751 1.00 0.00 H new ATOM 0 HD12 ILE A 45 4.199 2.314 -0.555 1.00 0.00 H new ATOM 0 HD13 ILE A 45 4.892 3.390 -1.793 1.00 0.00 H new ATOM 642 N ALA A 46 4.643 7.315 0.679 1.00 0.00 N ATOM 643 CA ALA A 46 4.382 8.416 1.591 1.00 0.00 C ATOM 644 C ALA A 46 3.230 8.099 2.528 1.00 0.00 C ATOM 645 O ALA A 46 3.324 8.329 3.729 1.00 0.00 O ATOM 646 CB ALA A 46 4.080 9.688 0.834 1.00 0.00 C ATOM 0 H ALA A 46 3.968 7.214 -0.079 1.00 0.00 H new ATOM 0 HA ALA A 46 5.285 8.560 2.184 1.00 0.00 H new ATOM 0 HB1 ALA A 46 3.889 10.495 1.541 1.00 0.00 H new ATOM 0 HB2 ALA A 46 4.932 9.949 0.207 1.00 0.00 H new ATOM 0 HB3 ALA A 46 3.201 9.538 0.207 1.00 0.00 H new ATOM 652 N TYR A 47 2.139 7.592 1.966 1.00 0.00 N ATOM 653 CA TYR A 47 0.954 7.263 2.755 1.00 0.00 C ATOM 654 C TYR A 47 -0.004 6.404 1.941 1.00 0.00 C ATOM 655 O TYR A 47 0.354 5.928 0.863 1.00 0.00 O ATOM 656 CB TYR A 47 0.254 8.550 3.222 1.00 0.00 C ATOM 657 CG TYR A 47 0.133 9.621 2.153 1.00 0.00 C ATOM 658 CD1 TYR A 47 -0.539 9.383 0.959 1.00 0.00 C ATOM 659 CD2 TYR A 47 0.695 10.876 2.347 1.00 0.00 C ATOM 660 CE1 TYR A 47 -0.644 10.362 -0.009 1.00 0.00 C ATOM 661 CE2 TYR A 47 0.594 11.860 1.382 1.00 0.00 C ATOM 662 CZ TYR A 47 -0.075 11.598 0.208 1.00 0.00 C ATOM 663 OH TYR A 47 -0.172 12.575 -0.754 1.00 0.00 O ATOM 0 H TYR A 47 2.049 7.399 0.968 1.00 0.00 H new ATOM 0 HA TYR A 47 1.265 6.696 3.632 1.00 0.00 H new ATOM 0 HB2 TYR A 47 -0.744 8.297 3.580 1.00 0.00 H new ATOM 0 HB3 TYR A 47 0.802 8.960 4.070 1.00 0.00 H new ATOM 0 HD1 TYR A 47 -0.987 8.415 0.786 1.00 0.00 H new ATOM 0 HD2 TYR A 47 1.220 11.086 3.267 1.00 0.00 H new ATOM 0 HE1 TYR A 47 -1.169 10.160 -0.931 1.00 0.00 H new ATOM 0 HE2 TYR A 47 1.038 12.830 1.548 1.00 0.00 H new ATOM 0 HH TYR A 47 0.281 13.386 -0.443 1.00 0.00 H new ATOM 673 N GLY A 48 -1.215 6.213 2.443 1.00 0.00 N ATOM 674 CA GLY A 48 -2.184 5.410 1.728 1.00 0.00 C ATOM 675 C GLY A 48 -3.609 5.849 1.974 1.00 0.00 C ATOM 676 O GLY A 48 -4.021 6.052 3.114 1.00 0.00 O ATOM 0 H GLY A 48 -1.543 6.598 3.329 1.00 0.00 H new ATOM 0 HA2 GLY A 48 -1.973 5.461 0.660 1.00 0.00 H new ATOM 0 HA3 GLY A 48 -2.074 4.367 2.025 1.00 0.00 H new ATOM 680 N ILE A 49 -4.370 5.983 0.898 1.00 0.00 N ATOM 681 CA ILE A 49 -5.762 6.380 0.990 1.00 0.00 C ATOM 682 C ILE A 49 -6.642 5.144 1.138 1.00 0.00 C ATOM 683 O ILE A 49 -6.963 4.469 0.153 1.00 0.00 O ATOM 684 CB ILE A 49 -6.208 7.188 -0.250 1.00 0.00 C ATOM 685 CG1 ILE A 49 -5.282 8.391 -0.457 1.00 0.00 C ATOM 686 CG2 ILE A 49 -7.654 7.645 -0.096 1.00 0.00 C ATOM 687 CD1 ILE A 49 -5.592 9.196 -1.702 1.00 0.00 C ATOM 0 H ILE A 49 -4.042 5.821 -0.054 1.00 0.00 H new ATOM 0 HA ILE A 49 -5.869 7.020 1.866 1.00 0.00 H new ATOM 0 HB ILE A 49 -6.144 6.545 -1.128 1.00 0.00 H new ATOM 0 HG12 ILE A 49 -5.351 9.044 0.413 1.00 0.00 H new ATOM 0 HG13 ILE A 49 -4.252 8.039 -0.511 1.00 0.00 H new ATOM 0 HG21 ILE A 49 -7.952 8.212 -0.978 1.00 0.00 H new ATOM 0 HG22 ILE A 49 -8.301 6.775 0.011 1.00 0.00 H new ATOM 0 HG23 ILE A 49 -7.744 8.275 0.789 1.00 0.00 H new ATOM 0 HD11 ILE A 49 -4.894 10.030 -1.779 1.00 0.00 H new ATOM 0 HD12 ILE A 49 -5.494 8.559 -2.581 1.00 0.00 H new ATOM 0 HD13 ILE A 49 -6.611 9.579 -1.643 1.00 0.00 H new ATOM 699 N CYS A 50 -7.012 4.839 2.370 1.00 0.00 N ATOM 700 CA CYS A 50 -7.842 3.679 2.648 1.00 0.00 C ATOM 701 C CYS A 50 -9.320 4.059 2.599 1.00 0.00 C ATOM 702 O CYS A 50 -9.748 4.996 3.271 1.00 0.00 O ATOM 703 CB CYS A 50 -7.492 3.088 4.017 1.00 0.00 C ATOM 704 SG CYS A 50 -5.766 2.505 4.181 1.00 0.00 S ATOM 0 H CYS A 50 -6.750 5.379 3.195 1.00 0.00 H new ATOM 0 HA CYS A 50 -7.650 2.926 1.884 1.00 0.00 H new ATOM 0 HB2 CYS A 50 -7.680 3.842 4.782 1.00 0.00 H new ATOM 0 HB3 CYS A 50 -8.163 2.254 4.220 1.00 0.00 H new ATOM 709 N PRO A 51 -10.118 3.340 1.793 1.00 0.00 N ATOM 710 CA PRO A 51 -11.551 3.606 1.653 1.00 0.00 C ATOM 711 C PRO A 51 -12.330 3.223 2.908 1.00 0.00 C ATOM 712 O PRO A 51 -12.141 2.138 3.458 1.00 0.00 O ATOM 713 CB PRO A 51 -11.980 2.726 0.468 1.00 0.00 C ATOM 714 CG PRO A 51 -10.712 2.232 -0.149 1.00 0.00 C ATOM 715 CD PRO A 51 -9.694 2.218 0.952 1.00 0.00 C ATOM 0 HA PRO A 51 -11.750 4.666 1.498 1.00 0.00 H new ATOM 0 HB2 PRO A 51 -12.602 1.896 0.802 1.00 0.00 H new ATOM 0 HB3 PRO A 51 -12.569 3.297 -0.250 1.00 0.00 H new ATOM 0 HG2 PRO A 51 -10.845 1.235 -0.570 1.00 0.00 H new ATOM 0 HG3 PRO A 51 -10.396 2.882 -0.964 1.00 0.00 H new ATOM 0 HD2 PRO A 51 -9.702 1.275 1.499 1.00 0.00 H new ATOM 0 HD3 PRO A 51 -8.682 2.357 0.571 1.00 0.00 H new ATOM 723 N LEU A 52 -13.203 4.117 3.349 1.00 0.00 N ATOM 724 CA LEU A 52 -14.017 3.874 4.533 1.00 0.00 C ATOM 725 C LEU A 52 -15.268 3.086 4.161 1.00 0.00 C ATOM 726 O LEU A 52 -15.895 3.358 3.135 1.00 0.00 O ATOM 727 CB LEU A 52 -14.414 5.192 5.214 1.00 0.00 C ATOM 728 CG LEU A 52 -13.287 5.945 5.938 1.00 0.00 C ATOM 729 CD1 LEU A 52 -12.512 5.008 6.853 1.00 0.00 C ATOM 730 CD2 LEU A 52 -12.353 6.625 4.947 1.00 0.00 C ATOM 0 H LEU A 52 -13.367 5.020 2.904 1.00 0.00 H new ATOM 0 HA LEU A 52 -13.421 3.292 5.235 1.00 0.00 H new ATOM 0 HB2 LEU A 52 -14.839 5.854 4.459 1.00 0.00 H new ATOM 0 HB3 LEU A 52 -15.204 4.981 5.935 1.00 0.00 H new ATOM 0 HG LEU A 52 -13.745 6.721 6.551 1.00 0.00 H new ATOM 0 HD11 LEU A 52 -11.719 5.563 7.355 1.00 0.00 H new ATOM 0 HD12 LEU A 52 -13.187 4.586 7.598 1.00 0.00 H new ATOM 0 HD13 LEU A 52 -12.074 4.203 6.263 1.00 0.00 H new ATOM 0 HD21 LEU A 52 -11.566 7.149 5.489 1.00 0.00 H new ATOM 0 HD22 LEU A 52 -11.906 5.875 4.295 1.00 0.00 H new ATOM 0 HD23 LEU A 52 -12.917 7.338 4.346 1.00 0.00 H new ATOM 742 N ALA A 53 -15.620 2.122 5.000 1.00 0.00 N ATOM 743 CA ALA A 53 -16.789 1.286 4.788 1.00 0.00 C ATOM 744 C ALA A 53 -17.117 0.555 6.077 1.00 0.00 C ATOM 745 O ALA A 53 -18.150 -0.144 6.127 1.00 0.00 O ATOM 746 CB ALA A 53 -16.543 0.293 3.658 1.00 0.00 C ATOM 747 OXT ALA A 53 -16.326 0.695 7.037 1.00 0.00 O ATOM 0 H ALA A 53 -15.100 1.899 5.849 1.00 0.00 H new ATOM 0 HA ALA A 53 -17.633 1.914 4.502 1.00 0.00 H new ATOM 0 HB1 ALA A 53 -17.431 -0.323 3.516 1.00 0.00 H new ATOM 0 HB2 ALA A 53 -16.326 0.835 2.738 1.00 0.00 H new ATOM 0 HB3 ALA A 53 -15.696 -0.344 3.912 1.00 0.00 H new TER 753 ALA A 53