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 33 ASN : amide:sc= -0.509! C(o=2.2!,f=-14!) USER MOD Set 1.2: A 35 LYS NZ :NH3+ -177:sc= 2.66 (180deg=2.09) USER MOD Single : A 1 ASP N :NH3+ 141:sc= 0.0486 (180deg=0) USER MOD Single : A 5 THR OG1 : rot 150:sc= 0.16 USER MOD Single : A 6 ASN : amide:sc= 1.2 K(o=1.2,f=-5.6!) USER MOD Single : A 11 THR OG1 : rot 180:sc= 0 USER MOD Single : A 12 LYS NZ :NH3+ -157:sc= -0.136 (180deg=-0.573) USER MOD Single : A 15 LYS NZ :NH3+ -146:sc= 0.362 (180deg=-0.91!) USER MOD Single : A 16 TYR OH : rot 180:sc= 0.981 USER MOD Single : A 18 SER OG : rot 77:sc= 1.21 USER MOD Single : A 22 THR OG1 : rot 78:sc= 1.26 USER MOD Single : A 29 SER OG : rot -16:sc= -0.937! USER MOD Single : A 40 ASN : amide:sc= -0.0143 K(o=-0.014,f=-1.8!) USER MOD Single : A 47 TYR OH : rot -95:sc= 0.273 USER MOD ----------------------------------------------------------------- ATOM 1 N ASP A 1 5.256 13.533 6.328 1.00 0.00 N ATOM 2 CA ASP A 1 4.923 12.261 6.963 1.00 0.00 C ATOM 3 C ASP A 1 5.021 11.125 5.952 1.00 0.00 C ATOM 4 O ASP A 1 4.772 11.322 4.758 1.00 0.00 O ATOM 5 CB ASP A 1 3.518 12.309 7.569 1.00 0.00 C ATOM 6 CG ASP A 1 3.123 10.991 8.210 1.00 0.00 C ATOM 7 OD1 ASP A 1 3.886 10.501 9.071 1.00 0.00 O ATOM 8 OD2 ASP A 1 2.057 10.448 7.850 1.00 0.00 O ATOM 0 H1 ASP A 1 4.626 14.277 6.689 1.00 0.00 H new ATOM 0 H2 ASP A 1 6.243 13.781 6.543 1.00 0.00 H new ATOM 0 H3 ASP A 1 5.137 13.449 5.298 1.00 0.00 H new ATOM 0 HA ASP A 1 5.638 12.082 7.766 1.00 0.00 H new ATOM 0 HB2 ASP A 1 3.474 13.102 8.316 1.00 0.00 H new ATOM 0 HB3 ASP A 1 2.798 12.563 6.791 1.00 0.00 H new ATOM 14 N ARG A 2 5.386 9.940 6.431 1.00 0.00 N ATOM 15 CA ARG A 2 5.517 8.766 5.580 1.00 0.00 C ATOM 16 C ARG A 2 5.132 7.519 6.365 1.00 0.00 C ATOM 17 O ARG A 2 5.705 7.238 7.419 1.00 0.00 O ATOM 18 CB ARG A 2 6.952 8.602 5.059 1.00 0.00 C ATOM 19 CG ARG A 2 7.536 9.847 4.411 1.00 0.00 C ATOM 20 CD ARG A 2 8.893 9.563 3.787 1.00 0.00 C ATOM 21 NE ARG A 2 8.778 8.963 2.456 1.00 0.00 N ATOM 22 CZ ARG A 2 8.468 9.649 1.353 1.00 0.00 C ATOM 23 NH1 ARG A 2 8.270 10.959 1.405 1.00 0.00 N ATOM 24 NH2 ARG A 2 8.366 9.033 0.186 1.00 0.00 N ATOM 0 H ARG A 2 5.598 9.768 7.414 1.00 0.00 H new ATOM 0 HA ARG A 2 4.853 8.900 4.726 1.00 0.00 H new ATOM 0 HB2 ARG A 2 7.594 8.305 5.888 1.00 0.00 H new ATOM 0 HB3 ARG A 2 6.971 7.788 4.334 1.00 0.00 H new ATOM 0 HG2 ARG A 2 6.852 10.216 3.646 1.00 0.00 H new ATOM 0 HG3 ARG A 2 7.635 10.635 5.157 1.00 0.00 H new ATOM 0 HD2 ARG A 2 9.460 10.491 3.717 1.00 0.00 H new ATOM 0 HD3 ARG A 2 9.457 8.894 4.437 1.00 0.00 H new ATOM 0 HE ARG A 2 8.945 7.961 2.366 1.00 0.00 H new ATOM 0 HH11 ARG A 2 8.354 11.453 2.294 1.00 0.00 H new ATOM 0 HH12 ARG A 2 8.034 11.473 0.556 1.00 0.00 H new ATOM 0 HH21 ARG A 2 8.525 8.027 0.125 1.00 0.00 H new ATOM 0 HH22 ARG A 2 8.129 9.564 -0.652 1.00 0.00 H new ATOM 37 N ILE A 3 4.171 6.774 5.846 1.00 0.00 N ATOM 38 CA ILE A 3 3.717 5.557 6.500 1.00 0.00 C ATOM 39 C ILE A 3 4.692 4.410 6.236 1.00 0.00 C ATOM 40 O ILE A 3 5.246 4.282 5.144 1.00 0.00 O ATOM 41 CB ILE A 3 2.289 5.167 6.044 1.00 0.00 C ATOM 42 CG1 ILE A 3 1.818 3.879 6.729 1.00 0.00 C ATOM 43 CG2 ILE A 3 2.216 5.026 4.530 1.00 0.00 C ATOM 44 CD1 ILE A 3 1.631 4.016 8.225 1.00 0.00 C ATOM 0 H ILE A 3 3.689 6.990 4.973 1.00 0.00 H new ATOM 0 HA ILE A 3 3.684 5.750 7.572 1.00 0.00 H new ATOM 0 HB ILE A 3 1.619 5.973 6.344 1.00 0.00 H new ATOM 0 HG12 ILE A 3 0.875 3.564 6.282 1.00 0.00 H new ATOM 0 HG13 ILE A 3 2.543 3.089 6.534 1.00 0.00 H new ATOM 0 HG21 ILE A 3 1.202 4.752 4.239 1.00 0.00 H new ATOM 0 HG22 ILE A 3 2.484 5.974 4.063 1.00 0.00 H new ATOM 0 HG23 ILE A 3 2.910 4.251 4.203 1.00 0.00 H new ATOM 0 HD11 ILE A 3 1.297 3.064 8.639 1.00 0.00 H new ATOM 0 HD12 ILE A 3 2.577 4.300 8.686 1.00 0.00 H new ATOM 0 HD13 ILE A 3 0.884 4.783 8.430 1.00 0.00 H new ATOM 56 N ALA A 4 4.901 3.585 7.249 1.00 0.00 N ATOM 57 CA ALA A 4 5.812 2.457 7.141 1.00 0.00 C ATOM 58 C ALA A 4 5.090 1.236 6.592 1.00 0.00 C ATOM 59 O ALA A 4 4.515 0.446 7.340 1.00 0.00 O ATOM 60 CB ALA A 4 6.436 2.150 8.495 1.00 0.00 C ATOM 0 H ALA A 4 4.450 3.676 8.159 1.00 0.00 H new ATOM 0 HA ALA A 4 6.609 2.721 6.446 1.00 0.00 H new ATOM 0 HB1 ALA A 4 7.116 1.303 8.399 1.00 0.00 H new ATOM 0 HB2 ALA A 4 6.989 3.021 8.847 1.00 0.00 H new ATOM 0 HB3 ALA A 4 5.651 1.906 9.210 1.00 0.00 H new ATOM 66 N THR A 5 5.118 1.103 5.275 1.00 0.00 N ATOM 67 CA THR A 5 4.470 0.000 4.590 1.00 0.00 C ATOM 68 C THR A 5 4.833 0.051 3.107 1.00 0.00 C ATOM 69 O THR A 5 5.680 0.853 2.708 1.00 0.00 O ATOM 70 CB THR A 5 2.933 0.058 4.776 1.00 0.00 C ATOM 71 OG1 THR A 5 2.315 -1.117 4.242 1.00 0.00 O ATOM 72 CG2 THR A 5 2.349 1.291 4.108 1.00 0.00 C ATOM 0 H THR A 5 5.591 1.758 4.652 1.00 0.00 H new ATOM 0 HA THR A 5 4.818 -0.940 5.018 1.00 0.00 H new ATOM 0 HB THR A 5 2.731 0.112 5.846 1.00 0.00 H new ATOM 0 HG1 THR A 5 1.498 -1.315 4.746 1.00 0.00 H new ATOM 0 HG21 THR A 5 1.269 1.307 4.254 1.00 0.00 H new ATOM 0 HG22 THR A 5 2.788 2.186 4.549 1.00 0.00 H new ATOM 0 HG23 THR A 5 2.571 1.266 3.041 1.00 0.00 H new ATOM 80 N ASN A 6 4.202 -0.783 2.293 1.00 0.00 N ATOM 81 CA ASN A 6 4.483 -0.802 0.865 1.00 0.00 C ATOM 82 C ASN A 6 3.342 -1.473 0.101 1.00 0.00 C ATOM 83 O ASN A 6 2.257 -1.650 0.647 1.00 0.00 O ATOM 84 CB ASN A 6 5.824 -1.506 0.604 1.00 0.00 C ATOM 85 CG ASN A 6 5.728 -3.018 0.490 1.00 0.00 C ATOM 86 OD1 ASN A 6 5.149 -3.698 1.340 1.00 0.00 O ATOM 87 ND2 ASN A 6 6.312 -3.551 -0.572 1.00 0.00 N ATOM 0 H ASN A 6 3.495 -1.453 2.595 1.00 0.00 H new ATOM 0 HA ASN A 6 4.561 0.223 0.504 1.00 0.00 H new ATOM 0 HB2 ASN A 6 6.255 -1.111 -0.316 1.00 0.00 H new ATOM 0 HB3 ASN A 6 6.514 -1.258 1.411 1.00 0.00 H new ATOM 0 HD21 ASN A 6 6.294 -4.561 -0.711 1.00 0.00 H new ATOM 0 HD22 ASN A 6 6.780 -2.951 -1.251 1.00 0.00 H new ATOM 94 N CYS A 7 3.586 -1.838 -1.154 1.00 0.00 N ATOM 95 CA CYS A 7 2.568 -2.482 -1.984 1.00 0.00 C ATOM 96 C CYS A 7 2.085 -3.793 -1.364 1.00 0.00 C ATOM 97 O CYS A 7 0.909 -4.135 -1.449 1.00 0.00 O ATOM 98 CB CYS A 7 3.124 -2.757 -3.387 1.00 0.00 C ATOM 99 SG CYS A 7 3.793 -1.289 -4.239 1.00 0.00 S ATOM 0 H CYS A 7 4.482 -1.699 -1.621 1.00 0.00 H new ATOM 0 HA CYS A 7 1.720 -1.800 -2.051 1.00 0.00 H new ATOM 0 HB2 CYS A 7 3.911 -3.507 -3.311 1.00 0.00 H new ATOM 0 HB3 CYS A 7 2.332 -3.187 -4.000 1.00 0.00 H new ATOM 104 N CYS A 8 3.002 -4.532 -0.761 1.00 0.00 N ATOM 105 CA CYS A 8 2.670 -5.815 -0.156 1.00 0.00 C ATOM 106 C CYS A 8 2.043 -5.634 1.231 1.00 0.00 C ATOM 107 O CYS A 8 0.922 -6.076 1.479 1.00 0.00 O ATOM 108 CB CYS A 8 3.939 -6.667 -0.055 1.00 0.00 C ATOM 109 SG CYS A 8 3.672 -8.473 -0.011 1.00 0.00 S ATOM 0 H CYS A 8 3.983 -4.267 -0.677 1.00 0.00 H new ATOM 0 HA CYS A 8 1.936 -6.317 -0.786 1.00 0.00 H new ATOM 0 HB2 CYS A 8 4.581 -6.433 -0.904 1.00 0.00 H new ATOM 0 HB3 CYS A 8 4.481 -6.375 0.845 1.00 0.00 H new ATOM 114 N ALA A 9 2.784 -4.998 2.135 1.00 0.00 N ATOM 115 CA ALA A 9 2.326 -4.780 3.509 1.00 0.00 C ATOM 116 C ALA A 9 1.107 -3.865 3.590 1.00 0.00 C ATOM 117 O ALA A 9 0.431 -3.811 4.620 1.00 0.00 O ATOM 118 CB ALA A 9 3.463 -4.220 4.351 1.00 0.00 C ATOM 0 H ALA A 9 3.712 -4.621 1.941 1.00 0.00 H new ATOM 0 HA ALA A 9 2.017 -5.749 3.901 1.00 0.00 H new ATOM 0 HB1 ALA A 9 3.115 -4.060 5.372 1.00 0.00 H new ATOM 0 HB2 ALA A 9 4.293 -4.926 4.357 1.00 0.00 H new ATOM 0 HB3 ALA A 9 3.796 -3.272 3.929 1.00 0.00 H new ATOM 124 N GLY A 10 0.843 -3.137 2.515 1.00 0.00 N ATOM 125 CA GLY A 10 -0.281 -2.223 2.483 1.00 0.00 C ATOM 126 C GLY A 10 -1.611 -2.911 2.713 1.00 0.00 C ATOM 127 O GLY A 10 -1.798 -4.068 2.329 1.00 0.00 O ATOM 0 H GLY A 10 1.393 -3.164 1.656 1.00 0.00 H new ATOM 0 HA2 GLY A 10 -0.139 -1.455 3.243 1.00 0.00 H new ATOM 0 HA3 GLY A 10 -0.303 -1.716 1.518 1.00 0.00 H new ATOM 131 N THR A 11 -2.535 -2.197 3.334 1.00 0.00 N ATOM 132 CA THR A 11 -3.855 -2.732 3.607 1.00 0.00 C ATOM 133 C THR A 11 -4.631 -2.917 2.306 1.00 0.00 C ATOM 134 O THR A 11 -4.704 -2.001 1.483 1.00 0.00 O ATOM 135 CB THR A 11 -4.633 -1.800 4.552 1.00 0.00 C ATOM 136 OG1 THR A 11 -3.804 -1.456 5.670 1.00 0.00 O ATOM 137 CG2 THR A 11 -5.909 -2.464 5.049 1.00 0.00 C ATOM 0 H THR A 11 -2.392 -1.241 3.659 1.00 0.00 H new ATOM 0 HA THR A 11 -3.737 -3.701 4.091 1.00 0.00 H new ATOM 0 HB THR A 11 -4.908 -0.901 4.000 1.00 0.00 H new ATOM 0 HG1 THR A 11 -4.297 -0.861 6.272 1.00 0.00 H new ATOM 0 HG21 THR A 11 -6.438 -1.782 5.715 1.00 0.00 H new ATOM 0 HG22 THR A 11 -6.546 -2.709 4.199 1.00 0.00 H new ATOM 0 HG23 THR A 11 -5.658 -3.377 5.589 1.00 0.00 H new ATOM 145 N LYS A 12 -5.191 -4.108 2.123 1.00 0.00 N ATOM 146 CA LYS A 12 -5.951 -4.433 0.922 1.00 0.00 C ATOM 147 C LYS A 12 -7.077 -3.433 0.689 1.00 0.00 C ATOM 148 O LYS A 12 -7.915 -3.208 1.562 1.00 0.00 O ATOM 149 CB LYS A 12 -6.528 -5.845 1.028 1.00 0.00 C ATOM 150 CG LYS A 12 -7.434 -6.220 -0.132 1.00 0.00 C ATOM 151 CD LYS A 12 -8.085 -7.576 0.082 1.00 0.00 C ATOM 152 CE LYS A 12 -9.161 -7.841 -0.958 1.00 0.00 C ATOM 153 NZ LYS A 12 -10.248 -6.825 -0.902 1.00 0.00 N ATOM 0 H LYS A 12 -5.132 -4.870 2.798 1.00 0.00 H new ATOM 0 HA LYS A 12 -5.269 -4.382 0.073 1.00 0.00 H new ATOM 0 HB2 LYS A 12 -5.708 -6.561 1.083 1.00 0.00 H new ATOM 0 HB3 LYS A 12 -7.089 -5.930 1.959 1.00 0.00 H new ATOM 0 HG2 LYS A 12 -8.206 -5.460 -0.252 1.00 0.00 H new ATOM 0 HG3 LYS A 12 -6.856 -6.235 -1.056 1.00 0.00 H new ATOM 0 HD2 LYS A 12 -7.327 -8.358 0.032 1.00 0.00 H new ATOM 0 HD3 LYS A 12 -8.522 -7.619 1.080 1.00 0.00 H new ATOM 0 HE2 LYS A 12 -8.714 -7.840 -1.952 1.00 0.00 H new ATOM 0 HE3 LYS A 12 -9.583 -8.833 -0.799 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 -11.116 -7.222 -1.316 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 -10.426 -6.561 0.088 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 -9.963 -5.981 -1.439 1.00 0.00 H new ATOM 166 N GLY A 13 -7.090 -2.841 -0.497 1.00 0.00 N ATOM 167 CA GLY A 13 -8.111 -1.871 -0.834 1.00 0.00 C ATOM 168 C GLY A 13 -7.602 -0.453 -0.721 1.00 0.00 C ATOM 169 O GLY A 13 -7.937 0.402 -1.542 1.00 0.00 O ATOM 0 H GLY A 13 -6.408 -3.017 -1.235 1.00 0.00 H new ATOM 0 HA2 GLY A 13 -8.461 -2.051 -1.851 1.00 0.00 H new ATOM 0 HA3 GLY A 13 -8.968 -2.002 -0.174 1.00 0.00 H new ATOM 173 N CYS A 14 -6.786 -0.202 0.290 1.00 0.00 N ATOM 174 CA CYS A 14 -6.222 1.118 0.494 1.00 0.00 C ATOM 175 C CYS A 14 -5.169 1.400 -0.567 1.00 0.00 C ATOM 176 O CYS A 14 -4.193 0.660 -0.702 1.00 0.00 O ATOM 177 CB CYS A 14 -5.605 1.225 1.890 1.00 0.00 C ATOM 178 SG CYS A 14 -6.759 0.838 3.246 1.00 0.00 S ATOM 0 H CYS A 14 -6.501 -0.896 0.981 1.00 0.00 H new ATOM 0 HA CYS A 14 -7.019 1.857 0.410 1.00 0.00 H new ATOM 0 HB2 CYS A 14 -4.751 0.550 1.951 1.00 0.00 H new ATOM 0 HB3 CYS A 14 -5.223 2.236 2.030 1.00 0.00 H new ATOM 183 N LYS A 15 -5.370 2.466 -1.319 1.00 0.00 N ATOM 184 CA LYS A 15 -4.439 2.841 -2.365 1.00 0.00 C ATOM 185 C LYS A 15 -3.374 3.770 -1.796 1.00 0.00 C ATOM 186 O LYS A 15 -3.690 4.829 -1.256 1.00 0.00 O ATOM 187 CB LYS A 15 -5.188 3.513 -3.519 1.00 0.00 C ATOM 188 CG LYS A 15 -6.240 2.618 -4.163 1.00 0.00 C ATOM 189 CD LYS A 15 -6.955 3.322 -5.308 1.00 0.00 C ATOM 190 CE LYS A 15 -8.073 2.466 -5.889 1.00 0.00 C ATOM 191 NZ LYS A 15 -7.562 1.226 -6.533 1.00 0.00 N ATOM 0 H LYS A 15 -6.172 3.089 -1.224 1.00 0.00 H new ATOM 0 HA LYS A 15 -3.950 1.947 -2.751 1.00 0.00 H new ATOM 0 HB2 LYS A 15 -5.669 4.419 -3.151 1.00 0.00 H new ATOM 0 HB3 LYS A 15 -4.469 3.820 -4.279 1.00 0.00 H new ATOM 0 HG2 LYS A 15 -5.766 1.709 -4.534 1.00 0.00 H new ATOM 0 HG3 LYS A 15 -6.968 2.314 -3.411 1.00 0.00 H new ATOM 0 HD2 LYS A 15 -7.368 4.266 -4.953 1.00 0.00 H new ATOM 0 HD3 LYS A 15 -6.237 3.563 -6.092 1.00 0.00 H new ATOM 0 HE2 LYS A 15 -8.772 2.199 -5.096 1.00 0.00 H new ATOM 0 HE3 LYS A 15 -8.630 3.050 -6.622 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 -8.159 0.988 -7.351 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 -6.584 1.378 -6.851 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 -7.586 0.444 -5.848 1.00 0.00 H new ATOM 204 N TYR A 16 -2.117 3.368 -1.901 1.00 0.00 N ATOM 205 CA TYR A 16 -1.023 4.172 -1.380 1.00 0.00 C ATOM 206 C TYR A 16 -0.431 5.052 -2.471 1.00 0.00 C ATOM 207 O TYR A 16 -0.203 4.605 -3.597 1.00 0.00 O ATOM 208 CB TYR A 16 0.053 3.285 -0.745 1.00 0.00 C ATOM 209 CG TYR A 16 -0.445 2.523 0.465 1.00 0.00 C ATOM 210 CD1 TYR A 16 -1.265 1.411 0.324 1.00 0.00 C ATOM 211 CD2 TYR A 16 -0.118 2.935 1.750 1.00 0.00 C ATOM 212 CE1 TYR A 16 -1.743 0.731 1.428 1.00 0.00 C ATOM 213 CE2 TYR A 16 -0.590 2.258 2.859 1.00 0.00 C ATOM 214 CZ TYR A 16 -1.402 1.157 2.692 1.00 0.00 C ATOM 215 OH TYR A 16 -1.877 0.482 3.795 1.00 0.00 O ATOM 0 H TYR A 16 -1.830 2.493 -2.340 1.00 0.00 H new ATOM 0 HA TYR A 16 -1.422 4.823 -0.602 1.00 0.00 H new ATOM 0 HB2 TYR A 16 0.417 2.576 -1.489 1.00 0.00 H new ATOM 0 HB3 TYR A 16 0.901 3.905 -0.453 1.00 0.00 H new ATOM 0 HD1 TYR A 16 -1.534 1.072 -0.666 1.00 0.00 H new ATOM 0 HD2 TYR A 16 0.516 3.799 1.885 1.00 0.00 H new ATOM 0 HE1 TYR A 16 -2.381 -0.131 1.300 1.00 0.00 H new ATOM 0 HE2 TYR A 16 -0.324 2.590 3.852 1.00 0.00 H new ATOM 0 HH TYR A 16 -1.542 0.911 4.610 1.00 0.00 H new ATOM 225 N PHE A 17 -0.207 6.310 -2.126 1.00 0.00 N ATOM 226 CA PHE A 17 0.337 7.285 -3.055 1.00 0.00 C ATOM 227 C PHE A 17 1.664 7.833 -2.545 1.00 0.00 C ATOM 228 O PHE A 17 1.982 7.744 -1.345 1.00 0.00 O ATOM 229 CB PHE A 17 -0.627 8.468 -3.247 1.00 0.00 C ATOM 230 CG PHE A 17 -1.975 8.133 -3.836 1.00 0.00 C ATOM 231 CD1 PHE A 17 -2.824 7.227 -3.219 1.00 0.00 C ATOM 232 CD2 PHE A 17 -2.402 8.754 -4.998 1.00 0.00 C ATOM 233 CE1 PHE A 17 -4.065 6.940 -3.755 1.00 0.00 C ATOM 234 CE2 PHE A 17 -3.644 8.474 -5.537 1.00 0.00 C ATOM 235 CZ PHE A 17 -4.476 7.565 -4.915 1.00 0.00 C ATOM 0 H PHE A 17 -0.397 6.682 -1.196 1.00 0.00 H new ATOM 0 HA PHE A 17 0.483 6.773 -4.006 1.00 0.00 H new ATOM 0 HB2 PHE A 17 -0.784 8.944 -2.279 1.00 0.00 H new ATOM 0 HB3 PHE A 17 -0.144 9.204 -3.890 1.00 0.00 H new ATOM 0 HD1 PHE A 17 -2.511 6.739 -2.308 1.00 0.00 H new ATOM 0 HD2 PHE A 17 -1.756 9.466 -5.490 1.00 0.00 H new ATOM 0 HE1 PHE A 17 -4.713 6.227 -3.267 1.00 0.00 H new ATOM 0 HE2 PHE A 17 -3.963 8.966 -6.444 1.00 0.00 H new ATOM 0 HZ PHE A 17 -5.446 7.343 -5.335 1.00 0.00 H new ATOM 245 N SER A 18 2.420 8.425 -3.450 1.00 0.00 N ATOM 246 CA SER A 18 3.689 9.029 -3.103 1.00 0.00 C ATOM 247 C SER A 18 3.487 10.464 -2.656 1.00 0.00 C ATOM 248 O SER A 18 2.450 11.075 -2.927 1.00 0.00 O ATOM 249 CB SER A 18 4.668 8.965 -4.276 1.00 0.00 C ATOM 250 OG SER A 18 3.985 8.938 -5.513 1.00 0.00 O ATOM 0 H SER A 18 2.174 8.500 -4.437 1.00 0.00 H new ATOM 0 HA SER A 18 4.118 8.463 -2.276 1.00 0.00 H new ATOM 0 HB2 SER A 18 5.334 9.827 -4.244 1.00 0.00 H new ATOM 0 HB3 SER A 18 5.293 8.077 -4.183 1.00 0.00 H new ATOM 0 HG SER A 18 3.661 9.838 -5.727 1.00 0.00 H new ATOM 256 N ASP A 19 4.483 10.982 -1.960 1.00 0.00 N ATOM 257 CA ASP A 19 4.461 12.348 -1.443 1.00 0.00 C ATOM 258 C ASP A 19 4.258 13.365 -2.554 1.00 0.00 C ATOM 259 O ASP A 19 3.694 14.436 -2.330 1.00 0.00 O ATOM 260 CB ASP A 19 5.762 12.635 -0.697 1.00 0.00 C ATOM 261 CG ASP A 19 7.000 12.290 -1.504 1.00 0.00 C ATOM 262 OD1 ASP A 19 7.330 13.023 -2.449 1.00 0.00 O ATOM 263 OD2 ASP A 19 7.633 11.259 -1.187 1.00 0.00 O ATOM 0 H ASP A 19 5.335 10.469 -1.734 1.00 0.00 H new ATOM 0 HA ASP A 19 3.618 12.438 -0.758 1.00 0.00 H new ATOM 0 HB2 ASP A 19 5.794 13.691 -0.427 1.00 0.00 H new ATOM 0 HB3 ASP A 19 5.773 12.068 0.234 1.00 0.00 H new ATOM 268 N ASP A 20 4.721 13.021 -3.745 1.00 0.00 N ATOM 269 CA ASP A 20 4.595 13.907 -4.901 1.00 0.00 C ATOM 270 C ASP A 20 3.123 14.103 -5.281 1.00 0.00 C ATOM 271 O ASP A 20 2.727 15.178 -5.735 1.00 0.00 O ATOM 272 CB ASP A 20 5.391 13.369 -6.099 1.00 0.00 C ATOM 273 CG ASP A 20 4.638 12.319 -6.894 1.00 0.00 C ATOM 274 OD1 ASP A 20 4.180 11.327 -6.293 1.00 0.00 O ATOM 275 OD2 ASP A 20 4.504 12.483 -8.121 1.00 0.00 O ATOM 0 H ASP A 20 5.188 12.136 -3.941 1.00 0.00 H new ATOM 0 HA ASP A 20 5.011 14.876 -4.624 1.00 0.00 H new ATOM 0 HB2 ASP A 20 5.649 14.198 -6.758 1.00 0.00 H new ATOM 0 HB3 ASP A 20 6.328 12.942 -5.742 1.00 0.00 H new ATOM 280 N GLY A 21 2.316 13.063 -5.087 1.00 0.00 N ATOM 281 CA GLY A 21 0.904 13.145 -5.407 1.00 0.00 C ATOM 282 C GLY A 21 0.460 12.076 -6.388 1.00 0.00 C ATOM 283 O GLY A 21 -0.728 11.957 -6.691 1.00 0.00 O ATOM 0 H GLY A 21 2.617 12.163 -4.713 1.00 0.00 H new ATOM 0 HA2 GLY A 21 0.322 13.054 -4.490 1.00 0.00 H new ATOM 0 HA3 GLY A 21 0.687 14.128 -5.825 1.00 0.00 H new ATOM 287 N THR A 22 1.409 11.301 -6.890 1.00 0.00 N ATOM 288 CA THR A 22 1.106 10.249 -7.847 1.00 0.00 C ATOM 289 C THR A 22 0.766 8.936 -7.136 1.00 0.00 C ATOM 290 O THR A 22 1.281 8.643 -6.056 1.00 0.00 O ATOM 291 CB THR A 22 2.290 10.037 -8.816 1.00 0.00 C ATOM 292 OG1 THR A 22 2.625 11.280 -9.445 1.00 0.00 O ATOM 293 CG2 THR A 22 1.962 9.010 -9.891 1.00 0.00 C ATOM 0 H THR A 22 2.397 11.381 -6.650 1.00 0.00 H new ATOM 0 HA THR A 22 0.234 10.563 -8.420 1.00 0.00 H new ATOM 0 HB THR A 22 3.133 9.665 -8.233 1.00 0.00 H new ATOM 0 HG1 THR A 22 3.133 11.837 -8.819 1.00 0.00 H new ATOM 0 HG21 THR A 22 2.820 8.889 -10.553 1.00 0.00 H new ATOM 0 HG22 THR A 22 1.728 8.054 -9.422 1.00 0.00 H new ATOM 0 HG23 THR A 22 1.103 9.350 -10.469 1.00 0.00 H new ATOM 301 N PHE A 23 -0.111 8.154 -7.750 1.00 0.00 N ATOM 302 CA PHE A 23 -0.523 6.873 -7.194 1.00 0.00 C ATOM 303 C PHE A 23 0.617 5.867 -7.299 1.00 0.00 C ATOM 304 O PHE A 23 1.211 5.699 -8.364 1.00 0.00 O ATOM 305 CB PHE A 23 -1.763 6.355 -7.932 1.00 0.00 C ATOM 306 CG PHE A 23 -2.197 4.975 -7.518 1.00 0.00 C ATOM 307 CD1 PHE A 23 -2.340 4.646 -6.179 1.00 0.00 C ATOM 308 CD2 PHE A 23 -2.459 4.006 -8.474 1.00 0.00 C ATOM 309 CE1 PHE A 23 -2.735 3.378 -5.804 1.00 0.00 C ATOM 310 CE2 PHE A 23 -2.856 2.736 -8.103 1.00 0.00 C ATOM 311 CZ PHE A 23 -2.995 2.422 -6.767 1.00 0.00 C ATOM 0 H PHE A 23 -0.553 8.387 -8.639 1.00 0.00 H new ATOM 0 HA PHE A 23 -0.774 7.006 -6.142 1.00 0.00 H new ATOM 0 HB2 PHE A 23 -2.587 7.048 -7.765 1.00 0.00 H new ATOM 0 HB3 PHE A 23 -1.560 6.354 -9.003 1.00 0.00 H new ATOM 0 HD1 PHE A 23 -2.140 5.390 -5.422 1.00 0.00 H new ATOM 0 HD2 PHE A 23 -2.351 4.247 -9.521 1.00 0.00 H new ATOM 0 HE1 PHE A 23 -2.841 3.133 -4.758 1.00 0.00 H new ATOM 0 HE2 PHE A 23 -3.057 1.990 -8.858 1.00 0.00 H new ATOM 0 HZ PHE A 23 -3.307 1.430 -6.474 1.00 0.00 H new ATOM 321 N VAL A 24 0.920 5.207 -6.193 1.00 0.00 N ATOM 322 CA VAL A 24 1.993 4.230 -6.169 1.00 0.00 C ATOM 323 C VAL A 24 1.469 2.808 -6.343 1.00 0.00 C ATOM 324 O VAL A 24 1.805 2.133 -7.316 1.00 0.00 O ATOM 325 CB VAL A 24 2.798 4.316 -4.857 1.00 0.00 C ATOM 326 CG1 VAL A 24 3.788 3.169 -4.754 1.00 0.00 C ATOM 327 CG2 VAL A 24 3.524 5.642 -4.762 1.00 0.00 C ATOM 0 H VAL A 24 0.438 5.331 -5.302 1.00 0.00 H new ATOM 0 HA VAL A 24 2.646 4.467 -7.009 1.00 0.00 H new ATOM 0 HB VAL A 24 2.096 4.242 -4.026 1.00 0.00 H new ATOM 0 HG11 VAL A 24 4.344 3.251 -3.820 1.00 0.00 H new ATOM 0 HG12 VAL A 24 3.250 2.221 -4.774 1.00 0.00 H new ATOM 0 HG13 VAL A 24 4.481 3.210 -5.594 1.00 0.00 H new ATOM 0 HG21 VAL A 24 4.086 5.683 -3.829 1.00 0.00 H new ATOM 0 HG22 VAL A 24 4.209 5.743 -5.603 1.00 0.00 H new ATOM 0 HG23 VAL A 24 2.799 6.456 -4.785 1.00 0.00 H new ATOM 337 N CYS A 25 0.667 2.348 -5.385 1.00 0.00 N ATOM 338 CA CYS A 25 0.127 0.992 -5.424 1.00 0.00 C ATOM 339 C CYS A 25 -0.777 0.730 -4.228 1.00 0.00 C ATOM 340 O CYS A 25 -0.601 1.322 -3.164 1.00 0.00 O ATOM 341 CB CYS A 25 1.272 -0.030 -5.409 1.00 0.00 C ATOM 342 SG CYS A 25 2.370 0.129 -3.958 1.00 0.00 S ATOM 0 H CYS A 25 0.377 2.894 -4.574 1.00 0.00 H new ATOM 0 HA CYS A 25 -0.455 0.891 -6.340 1.00 0.00 H new ATOM 0 HB2 CYS A 25 0.852 -1.035 -5.428 1.00 0.00 H new ATOM 0 HB3 CYS A 25 1.864 0.086 -6.317 1.00 0.00 H new ATOM 347 N GLU A 26 -1.721 -0.178 -4.400 1.00 0.00 N ATOM 348 CA GLU A 26 -2.622 -0.554 -3.327 1.00 0.00 C ATOM 349 C GLU A 26 -2.114 -1.828 -2.668 1.00 0.00 C ATOM 350 O GLU A 26 -1.475 -2.657 -3.320 1.00 0.00 O ATOM 351 CB GLU A 26 -4.053 -0.708 -3.840 1.00 0.00 C ATOM 352 CG GLU A 26 -4.150 -1.142 -5.292 1.00 0.00 C ATOM 353 CD GLU A 26 -5.511 -0.844 -5.880 1.00 0.00 C ATOM 354 OE1 GLU A 26 -6.459 -0.601 -5.103 1.00 0.00 O ATOM 355 OE2 GLU A 26 -5.640 -0.822 -7.118 1.00 0.00 O ATOM 0 H GLU A 26 -1.883 -0.671 -5.278 1.00 0.00 H new ATOM 0 HA GLU A 26 -2.643 0.238 -2.578 1.00 0.00 H new ATOM 0 HB2 GLU A 26 -4.573 -1.437 -3.219 1.00 0.00 H new ATOM 0 HB3 GLU A 26 -4.574 0.242 -3.721 1.00 0.00 H new ATOM 0 HG2 GLU A 26 -3.383 -0.632 -5.875 1.00 0.00 H new ATOM 0 HG3 GLU A 26 -3.949 -2.211 -5.366 1.00 0.00 H new ATOM 362 N GLY A 27 -2.354 -1.954 -1.374 1.00 0.00 N ATOM 363 CA GLY A 27 -1.876 -3.103 -0.636 1.00 0.00 C ATOM 364 C GLY A 27 -2.591 -4.399 -0.964 1.00 0.00 C ATOM 365 O GLY A 27 -3.816 -4.435 -1.087 1.00 0.00 O ATOM 0 H GLY A 27 -2.875 -1.276 -0.818 1.00 0.00 H new ATOM 0 HA2 GLY A 27 -0.812 -3.229 -0.833 1.00 0.00 H new ATOM 0 HA3 GLY A 27 -1.981 -2.904 0.431 1.00 0.00 H new ATOM 369 N GLU A 28 -1.813 -5.470 -1.078 1.00 0.00 N ATOM 370 CA GLU A 28 -2.353 -6.795 -1.360 1.00 0.00 C ATOM 371 C GLU A 28 -2.683 -7.510 -0.054 1.00 0.00 C ATOM 372 O GLU A 28 -3.240 -8.607 -0.068 1.00 0.00 O ATOM 373 CB GLU A 28 -1.351 -7.636 -2.162 1.00 0.00 C ATOM 374 CG GLU A 28 -0.017 -7.831 -1.458 1.00 0.00 C ATOM 375 CD GLU A 28 0.809 -8.952 -2.058 1.00 0.00 C ATOM 376 OE1 GLU A 28 0.402 -10.132 -1.934 1.00 0.00 O ATOM 377 OE2 GLU A 28 1.874 -8.667 -2.637 1.00 0.00 O ATOM 0 H GLU A 28 -0.798 -5.445 -0.978 1.00 0.00 H new ATOM 0 HA GLU A 28 -3.260 -6.673 -1.952 1.00 0.00 H new ATOM 0 HB2 GLU A 28 -1.791 -8.612 -2.366 1.00 0.00 H new ATOM 0 HB3 GLU A 28 -1.177 -7.157 -3.126 1.00 0.00 H new ATOM 0 HG2 GLU A 28 0.552 -6.902 -1.505 1.00 0.00 H new ATOM 0 HG3 GLU A 28 -0.196 -8.043 -0.404 1.00 0.00 H new ATOM 384 N SER A 29 -2.301 -6.866 1.057 1.00 0.00 N ATOM 385 CA SER A 29 -2.483 -7.362 2.429 1.00 0.00 C ATOM 386 C SER A 29 -1.615 -8.594 2.705 1.00 0.00 C ATOM 387 O SER A 29 -1.608 -9.561 1.944 1.00 0.00 O ATOM 388 CB SER A 29 -3.963 -7.614 2.785 1.00 0.00 C ATOM 389 OG SER A 29 -4.526 -8.690 2.060 1.00 0.00 O ATOM 0 H SER A 29 -1.842 -5.956 1.025 1.00 0.00 H new ATOM 0 HA SER A 29 -2.143 -6.565 3.090 1.00 0.00 H new ATOM 0 HB2 SER A 29 -4.045 -7.819 3.852 1.00 0.00 H new ATOM 0 HB3 SER A 29 -4.538 -6.709 2.589 1.00 0.00 H new ATOM 0 HG SER A 29 -3.955 -8.902 1.292 1.00 0.00 H new ATOM 395 N ASP A 30 -0.864 -8.519 3.799 1.00 0.00 N ATOM 396 CA ASP A 30 0.054 -9.585 4.214 1.00 0.00 C ATOM 397 C ASP A 30 -0.651 -10.944 4.378 1.00 0.00 C ATOM 398 O ASP A 30 -0.254 -11.926 3.752 1.00 0.00 O ATOM 399 CB ASP A 30 0.745 -9.182 5.526 1.00 0.00 C ATOM 400 CG ASP A 30 1.978 -10.009 5.846 1.00 0.00 C ATOM 401 OD1 ASP A 30 2.538 -10.642 4.929 1.00 0.00 O ATOM 402 OD2 ASP A 30 2.420 -9.975 7.011 1.00 0.00 O ATOM 0 H ASP A 30 -0.872 -7.716 4.428 1.00 0.00 H new ATOM 0 HA ASP A 30 0.794 -9.709 3.423 1.00 0.00 H new ATOM 0 HB2 ASP A 30 1.028 -8.131 5.469 1.00 0.00 H new ATOM 0 HB3 ASP A 30 0.032 -9.276 6.345 1.00 0.00 H new ATOM 407 N PRO A 31 -1.713 -11.044 5.217 1.00 0.00 N ATOM 408 CA PRO A 31 -2.422 -12.313 5.428 1.00 0.00 C ATOM 409 C PRO A 31 -3.374 -12.682 4.288 1.00 0.00 C ATOM 410 O PRO A 31 -4.477 -13.177 4.524 1.00 0.00 O ATOM 411 CB PRO A 31 -3.203 -12.059 6.715 1.00 0.00 C ATOM 412 CG PRO A 31 -3.479 -10.597 6.703 1.00 0.00 C ATOM 413 CD PRO A 31 -2.298 -9.953 6.027 1.00 0.00 C ATOM 0 HA PRO A 31 -1.729 -13.153 5.477 1.00 0.00 H new ATOM 0 HB2 PRO A 31 -4.127 -12.637 6.739 1.00 0.00 H new ATOM 0 HB3 PRO A 31 -2.625 -12.346 7.593 1.00 0.00 H new ATOM 0 HG2 PRO A 31 -4.402 -10.379 6.165 1.00 0.00 H new ATOM 0 HG3 PRO A 31 -3.603 -10.216 7.717 1.00 0.00 H new ATOM 0 HD2 PRO A 31 -2.604 -9.113 5.404 1.00 0.00 H new ATOM 0 HD3 PRO A 31 -1.583 -9.567 6.754 1.00 0.00 H new ATOM 421 N ARG A 32 -2.949 -12.449 3.058 1.00 0.00 N ATOM 422 CA ARG A 32 -3.768 -12.770 1.899 1.00 0.00 C ATOM 423 C ARG A 32 -3.230 -13.996 1.175 1.00 0.00 C ATOM 424 O ARG A 32 -3.987 -14.766 0.579 1.00 0.00 O ATOM 425 CB ARG A 32 -3.827 -11.583 0.933 1.00 0.00 C ATOM 426 CG ARG A 32 -4.608 -11.864 -0.343 1.00 0.00 C ATOM 427 CD ARG A 32 -6.060 -12.217 -0.048 1.00 0.00 C ATOM 428 NE ARG A 32 -6.796 -12.607 -1.257 1.00 0.00 N ATOM 429 CZ ARG A 32 -6.647 -13.779 -1.889 1.00 0.00 C ATOM 430 NH1 ARG A 32 -5.826 -14.707 -1.410 1.00 0.00 N ATOM 431 NH2 ARG A 32 -7.337 -14.025 -3.000 1.00 0.00 N ATOM 0 H ARG A 32 -2.042 -12.039 2.835 1.00 0.00 H new ATOM 0 HA ARG A 32 -4.775 -12.988 2.254 1.00 0.00 H new ATOM 0 HB2 ARG A 32 -4.279 -10.733 1.444 1.00 0.00 H new ATOM 0 HB3 ARG A 32 -2.811 -11.292 0.668 1.00 0.00 H new ATOM 0 HG2 ARG A 32 -4.571 -10.990 -0.993 1.00 0.00 H new ATOM 0 HG3 ARG A 32 -4.137 -12.684 -0.885 1.00 0.00 H new ATOM 0 HD2 ARG A 32 -6.094 -13.033 0.674 1.00 0.00 H new ATOM 0 HD3 ARG A 32 -6.553 -11.362 0.414 1.00 0.00 H new ATOM 0 HE ARG A 32 -7.466 -11.941 -1.642 1.00 0.00 H new ATOM 0 HH11 ARG A 32 -5.302 -14.531 -0.553 1.00 0.00 H new ATOM 0 HH12 ARG A 32 -5.720 -15.596 -1.899 1.00 0.00 H new ATOM 0 HH21 ARG A 32 -7.978 -13.322 -3.369 1.00 0.00 H new ATOM 0 HH22 ARG A 32 -7.225 -14.916 -3.483 1.00 0.00 H new ATOM 444 N ASN A 33 -1.919 -14.161 1.211 1.00 0.00 N ATOM 445 CA ASN A 33 -1.269 -15.276 0.541 1.00 0.00 C ATOM 446 C ASN A 33 -0.015 -15.688 1.302 1.00 0.00 C ATOM 447 O ASN A 33 0.518 -14.902 2.081 1.00 0.00 O ATOM 448 CB ASN A 33 -0.932 -14.891 -0.910 1.00 0.00 C ATOM 449 CG ASN A 33 -0.127 -13.605 -1.018 1.00 0.00 C ATOM 450 OD1 ASN A 33 1.017 -13.535 -0.578 1.00 0.00 O ATOM 451 ND2 ASN A 33 -0.725 -12.579 -1.609 1.00 0.00 N ATOM 0 H ASN A 33 -1.280 -13.534 1.700 1.00 0.00 H new ATOM 0 HA ASN A 33 -1.948 -16.128 0.521 1.00 0.00 H new ATOM 0 HB2 ASN A 33 -0.371 -15.703 -1.373 1.00 0.00 H new ATOM 0 HB3 ASN A 33 -1.858 -14.781 -1.474 1.00 0.00 H new ATOM 0 HD21 ASN A 33 -0.233 -11.691 -1.711 1.00 0.00 H new ATOM 0 HD22 ASN A 33 -1.677 -12.678 -1.961 1.00 0.00 H new ATOM 458 N PRO A 34 0.458 -16.935 1.108 1.00 0.00 N ATOM 459 CA PRO A 34 1.652 -17.461 1.791 1.00 0.00 C ATOM 460 C PRO A 34 2.944 -16.792 1.321 1.00 0.00 C ATOM 461 O PRO A 34 3.830 -17.437 0.762 1.00 0.00 O ATOM 462 CB PRO A 34 1.660 -18.955 1.433 1.00 0.00 C ATOM 463 CG PRO A 34 0.319 -19.234 0.838 1.00 0.00 C ATOM 464 CD PRO A 34 -0.137 -17.945 0.224 1.00 0.00 C ATOM 0 HA PRO A 34 1.610 -17.271 2.864 1.00 0.00 H new ATOM 0 HB2 PRO A 34 2.458 -19.184 0.726 1.00 0.00 H new ATOM 0 HB3 PRO A 34 1.832 -19.569 2.317 1.00 0.00 H new ATOM 0 HG2 PRO A 34 0.381 -20.023 0.088 1.00 0.00 H new ATOM 0 HG3 PRO A 34 -0.383 -19.573 1.600 1.00 0.00 H new ATOM 0 HD2 PRO A 34 0.213 -17.840 -0.803 1.00 0.00 H new ATOM 0 HD3 PRO A 34 -1.224 -17.871 0.199 1.00 0.00 H new ATOM 472 N LYS A 35 3.033 -15.496 1.553 1.00 0.00 N ATOM 473 CA LYS A 35 4.190 -14.710 1.168 1.00 0.00 C ATOM 474 C LYS A 35 4.298 -13.505 2.091 1.00 0.00 C ATOM 475 O LYS A 35 3.442 -12.624 2.068 1.00 0.00 O ATOM 476 CB LYS A 35 4.058 -14.277 -0.301 1.00 0.00 C ATOM 477 CG LYS A 35 5.192 -13.401 -0.819 1.00 0.00 C ATOM 478 CD LYS A 35 4.869 -11.914 -0.708 1.00 0.00 C ATOM 479 CE LYS A 35 3.633 -11.535 -1.515 1.00 0.00 C ATOM 480 NZ LYS A 35 2.464 -11.238 -0.645 1.00 0.00 N ATOM 0 H LYS A 35 2.302 -14.956 2.016 1.00 0.00 H new ATOM 0 HA LYS A 35 5.099 -15.305 1.262 1.00 0.00 H new ATOM 0 HB2 LYS A 35 3.996 -15.170 -0.923 1.00 0.00 H new ATOM 0 HB3 LYS A 35 3.118 -13.738 -0.422 1.00 0.00 H new ATOM 0 HG2 LYS A 35 6.101 -13.616 -0.257 1.00 0.00 H new ATOM 0 HG3 LYS A 35 5.395 -13.650 -1.861 1.00 0.00 H new ATOM 0 HD2 LYS A 35 4.712 -11.655 0.339 1.00 0.00 H new ATOM 0 HD3 LYS A 35 5.722 -11.331 -1.056 1.00 0.00 H new ATOM 0 HE2 LYS A 35 3.856 -10.664 -2.131 1.00 0.00 H new ATOM 0 HE3 LYS A 35 3.381 -12.349 -2.194 1.00 0.00 H new ATOM 0 HZ1 LYS A 35 1.633 -11.035 -1.237 1.00 0.00 H new ATOM 0 HZ2 LYS A 35 2.265 -12.059 -0.039 1.00 0.00 H new ATOM 0 HZ3 LYS A 35 2.675 -10.412 -0.050 1.00 0.00 H new ATOM 493 N ALA A 36 5.345 -13.492 2.911 1.00 0.00 N ATOM 494 CA ALA A 36 5.565 -12.411 3.865 1.00 0.00 C ATOM 495 C ALA A 36 5.695 -11.068 3.161 1.00 0.00 C ATOM 496 O ALA A 36 6.526 -10.897 2.264 1.00 0.00 O ATOM 497 CB ALA A 36 6.803 -12.691 4.703 1.00 0.00 C ATOM 0 H ALA A 36 6.057 -14.222 2.933 1.00 0.00 H new ATOM 0 HA ALA A 36 4.696 -12.361 4.522 1.00 0.00 H new ATOM 0 HB1 ALA A 36 6.955 -11.876 5.411 1.00 0.00 H new ATOM 0 HB2 ALA A 36 6.669 -13.625 5.248 1.00 0.00 H new ATOM 0 HB3 ALA A 36 7.673 -12.773 4.051 1.00 0.00 H new ATOM 503 N CYS A 37 4.858 -10.132 3.564 1.00 0.00 N ATOM 504 CA CYS A 37 4.841 -8.801 2.981 1.00 0.00 C ATOM 505 C CYS A 37 5.800 -7.812 3.663 1.00 0.00 C ATOM 506 O CYS A 37 6.479 -7.056 2.964 1.00 0.00 O ATOM 507 CB CYS A 37 3.419 -8.248 2.985 1.00 0.00 C ATOM 508 SG CYS A 37 2.427 -8.788 1.561 1.00 0.00 S ATOM 0 H CYS A 37 4.170 -10.271 4.304 1.00 0.00 H new ATOM 0 HA CYS A 37 5.199 -8.910 1.957 1.00 0.00 H new ATOM 0 HB2 CYS A 37 2.920 -8.557 3.903 1.00 0.00 H new ATOM 0 HB3 CYS A 37 3.461 -7.159 2.996 1.00 0.00 H new ATOM 513 N PRO A 38 5.877 -7.762 5.018 1.00 0.00 N ATOM 514 CA PRO A 38 6.763 -6.821 5.729 1.00 0.00 C ATOM 515 C PRO A 38 8.253 -7.149 5.580 1.00 0.00 C ATOM 516 O PRO A 38 9.001 -7.143 6.556 1.00 0.00 O ATOM 517 CB PRO A 38 6.337 -6.949 7.202 1.00 0.00 C ATOM 518 CG PRO A 38 5.047 -7.693 7.180 1.00 0.00 C ATOM 519 CD PRO A 38 5.107 -8.576 5.971 1.00 0.00 C ATOM 0 HA PRO A 38 6.661 -5.815 5.322 1.00 0.00 H new ATOM 0 HB2 PRO A 38 7.089 -7.484 7.783 1.00 0.00 H new ATOM 0 HB3 PRO A 38 6.217 -5.968 7.662 1.00 0.00 H new ATOM 0 HG2 PRO A 38 4.919 -8.282 8.088 1.00 0.00 H new ATOM 0 HG3 PRO A 38 4.201 -7.008 7.123 1.00 0.00 H new ATOM 0 HD2 PRO A 38 5.600 -9.524 6.185 1.00 0.00 H new ATOM 0 HD3 PRO A 38 4.113 -8.812 5.592 1.00 0.00 H new ATOM 527 N ARG A 39 8.679 -7.423 4.355 1.00 0.00 N ATOM 528 CA ARG A 39 10.073 -7.734 4.076 1.00 0.00 C ATOM 529 C ARG A 39 10.859 -6.456 3.804 1.00 0.00 C ATOM 530 O ARG A 39 12.036 -6.355 4.145 1.00 0.00 O ATOM 531 CB ARG A 39 10.184 -8.681 2.879 1.00 0.00 C ATOM 532 CG ARG A 39 9.609 -10.063 3.140 1.00 0.00 C ATOM 533 CD ARG A 39 9.749 -10.964 1.922 1.00 0.00 C ATOM 534 NE ARG A 39 11.150 -11.175 1.550 1.00 0.00 N ATOM 535 CZ ARG A 39 11.542 -11.886 0.491 1.00 0.00 C ATOM 536 NH1 ARG A 39 10.640 -12.449 -0.307 1.00 0.00 N ATOM 537 NH2 ARG A 39 12.839 -12.032 0.230 1.00 0.00 N ATOM 0 H ARG A 39 8.074 -7.436 3.534 1.00 0.00 H new ATOM 0 HA ARG A 39 10.494 -8.227 4.952 1.00 0.00 H new ATOM 0 HB2 ARG A 39 9.669 -8.238 2.027 1.00 0.00 H new ATOM 0 HB3 ARG A 39 11.233 -8.780 2.601 1.00 0.00 H new ATOM 0 HG2 ARG A 39 10.120 -10.516 3.990 1.00 0.00 H new ATOM 0 HG3 ARG A 39 8.557 -9.975 3.410 1.00 0.00 H new ATOM 0 HD2 ARG A 39 9.280 -11.926 2.128 1.00 0.00 H new ATOM 0 HD3 ARG A 39 9.214 -10.522 1.081 1.00 0.00 H new ATOM 0 HE ARG A 39 11.870 -10.753 2.136 1.00 0.00 H new ATOM 0 HH11 ARG A 39 9.645 -12.338 -0.111 1.00 0.00 H new ATOM 0 HH12 ARG A 39 10.943 -12.992 -1.116 1.00 0.00 H new ATOM 0 HH21 ARG A 39 13.534 -11.600 0.840 1.00 0.00 H new ATOM 0 HH22 ARG A 39 13.138 -12.576 -0.580 1.00 0.00 H new ATOM 550 N ASN A 40 10.193 -5.490 3.182 1.00 0.00 N ATOM 551 CA ASN A 40 10.811 -4.212 2.851 1.00 0.00 C ATOM 552 C ASN A 40 9.731 -3.221 2.435 1.00 0.00 C ATOM 553 O ASN A 40 8.726 -3.610 1.838 1.00 0.00 O ATOM 554 CB ASN A 40 11.835 -4.385 1.721 1.00 0.00 C ATOM 555 CG ASN A 40 12.897 -3.298 1.718 1.00 0.00 C ATOM 556 OD1 ASN A 40 12.598 -2.114 1.600 1.00 0.00 O ATOM 557 ND2 ASN A 40 14.151 -3.698 1.855 1.00 0.00 N ATOM 0 H ASN A 40 9.217 -5.569 2.895 1.00 0.00 H new ATOM 0 HA ASN A 40 11.333 -3.832 3.729 1.00 0.00 H new ATOM 0 HB2 ASN A 40 12.317 -5.358 1.819 1.00 0.00 H new ATOM 0 HB3 ASN A 40 11.316 -4.382 0.763 1.00 0.00 H new ATOM 0 HD21 ASN A 40 14.907 -3.013 1.865 1.00 0.00 H new ATOM 0 HD22 ASN A 40 14.362 -4.691 1.951 1.00 0.00 H new ATOM 564 N ALA A 41 9.931 -1.954 2.762 1.00 0.00 N ATOM 565 CA ALA A 41 8.969 -0.915 2.426 1.00 0.00 C ATOM 566 C ALA A 41 9.457 -0.092 1.242 1.00 0.00 C ATOM 567 O ALA A 41 10.641 0.229 1.148 1.00 0.00 O ATOM 568 CB ALA A 41 8.722 -0.019 3.629 1.00 0.00 C ATOM 0 H ALA A 41 10.755 -1.619 3.262 1.00 0.00 H new ATOM 0 HA ALA A 41 8.030 -1.392 2.146 1.00 0.00 H new ATOM 0 HB1 ALA A 41 8.001 0.754 3.365 1.00 0.00 H new ATOM 0 HB2 ALA A 41 8.329 -0.616 4.452 1.00 0.00 H new ATOM 0 HB3 ALA A 41 9.659 0.448 3.934 1.00 0.00 H new ATOM 574 N ASP A 42 8.543 0.255 0.346 1.00 0.00 N ATOM 575 CA ASP A 42 8.897 1.048 -0.821 1.00 0.00 C ATOM 576 C ASP A 42 9.044 2.510 -0.424 1.00 0.00 C ATOM 577 O ASP A 42 8.120 3.111 0.115 1.00 0.00 O ATOM 578 CB ASP A 42 7.849 0.909 -1.936 1.00 0.00 C ATOM 579 CG ASP A 42 7.827 -0.473 -2.577 1.00 0.00 C ATOM 580 OD1 ASP A 42 7.232 -1.399 -1.990 1.00 0.00 O ATOM 581 OD2 ASP A 42 8.400 -0.625 -3.678 1.00 0.00 O ATOM 0 H ASP A 42 7.557 0.001 0.405 1.00 0.00 H new ATOM 0 HA ASP A 42 9.846 0.676 -1.207 1.00 0.00 H new ATOM 0 HB2 ASP A 42 6.863 1.127 -1.527 1.00 0.00 H new ATOM 0 HB3 ASP A 42 8.047 1.655 -2.706 1.00 0.00 H new ATOM 586 N PRO A 43 10.229 3.091 -0.671 1.00 0.00 N ATOM 587 CA PRO A 43 10.533 4.487 -0.321 1.00 0.00 C ATOM 588 C PRO A 43 9.528 5.489 -0.882 1.00 0.00 C ATOM 589 O PRO A 43 9.263 6.521 -0.267 1.00 0.00 O ATOM 590 CB PRO A 43 11.912 4.716 -0.944 1.00 0.00 C ATOM 591 CG PRO A 43 12.522 3.361 -1.023 1.00 0.00 C ATOM 592 CD PRO A 43 11.386 2.415 -1.288 1.00 0.00 C ATOM 0 HA PRO A 43 10.495 4.639 0.758 1.00 0.00 H new ATOM 0 HB2 PRO A 43 11.830 5.171 -1.931 1.00 0.00 H new ATOM 0 HB3 PRO A 43 12.516 5.387 -0.333 1.00 0.00 H new ATOM 0 HG2 PRO A 43 13.265 3.313 -1.819 1.00 0.00 H new ATOM 0 HG3 PRO A 43 13.033 3.108 -0.094 1.00 0.00 H new ATOM 0 HD2 PRO A 43 11.236 2.256 -2.356 1.00 0.00 H new ATOM 0 HD3 PRO A 43 11.565 1.437 -0.842 1.00 0.00 H new ATOM 600 N ARG A 44 8.979 5.188 -2.053 1.00 0.00 N ATOM 601 CA ARG A 44 8.013 6.077 -2.691 1.00 0.00 C ATOM 602 C ARG A 44 6.681 6.097 -1.938 1.00 0.00 C ATOM 603 O ARG A 44 5.882 7.012 -2.118 1.00 0.00 O ATOM 604 CB ARG A 44 7.805 5.694 -4.163 1.00 0.00 C ATOM 605 CG ARG A 44 7.251 4.296 -4.372 1.00 0.00 C ATOM 606 CD ARG A 44 7.183 3.936 -5.854 1.00 0.00 C ATOM 607 NE ARG A 44 6.616 2.603 -6.062 1.00 0.00 N ATOM 608 CZ ARG A 44 7.180 1.476 -5.625 1.00 0.00 C ATOM 609 NH1 ARG A 44 8.423 1.487 -5.164 1.00 0.00 N ATOM 610 NH2 ARG A 44 6.524 0.325 -5.692 1.00 0.00 N ATOM 0 H ARG A 44 9.185 4.339 -2.579 1.00 0.00 H new ATOM 0 HA ARG A 44 8.424 7.086 -2.656 1.00 0.00 H new ATOM 0 HB2 ARG A 44 7.126 6.413 -4.621 1.00 0.00 H new ATOM 0 HB3 ARG A 44 8.758 5.777 -4.686 1.00 0.00 H new ATOM 0 HG2 ARG A 44 7.878 3.573 -3.850 1.00 0.00 H new ATOM 0 HG3 ARG A 44 6.255 4.229 -3.934 1.00 0.00 H new ATOM 0 HD2 ARG A 44 6.579 4.675 -6.381 1.00 0.00 H new ATOM 0 HD3 ARG A 44 8.183 3.977 -6.285 1.00 0.00 H new ATOM 0 HE ARG A 44 5.736 2.531 -6.572 1.00 0.00 H new ATOM 0 HH11 ARG A 44 8.951 2.359 -5.143 1.00 0.00 H new ATOM 0 HH12 ARG A 44 8.851 0.623 -4.831 1.00 0.00 H new ATOM 0 HH21 ARG A 44 5.581 0.297 -6.080 1.00 0.00 H new ATOM 0 HH22 ARG A 44 6.963 -0.532 -5.356 1.00 0.00 H new ATOM 623 N ILE A 45 6.447 5.100 -1.087 1.00 0.00 N ATOM 624 CA ILE A 45 5.211 5.044 -0.309 1.00 0.00 C ATOM 625 C ILE A 45 5.199 6.147 0.748 1.00 0.00 C ATOM 626 O ILE A 45 5.925 6.070 1.739 1.00 0.00 O ATOM 627 CB ILE A 45 5.043 3.677 0.401 1.00 0.00 C ATOM 628 CG1 ILE A 45 4.931 2.542 -0.620 1.00 0.00 C ATOM 629 CG2 ILE A 45 3.826 3.686 1.320 1.00 0.00 C ATOM 630 CD1 ILE A 45 3.650 2.566 -1.424 1.00 0.00 C ATOM 0 H ILE A 45 7.090 4.326 -0.919 1.00 0.00 H new ATOM 0 HA ILE A 45 4.386 5.182 -1.008 1.00 0.00 H new ATOM 0 HB ILE A 45 5.931 3.506 1.009 1.00 0.00 H new ATOM 0 HG12 ILE A 45 5.779 2.596 -1.303 1.00 0.00 H new ATOM 0 HG13 ILE A 45 5.003 1.588 -0.098 1.00 0.00 H new ATOM 0 HG21 ILE A 45 3.730 2.715 1.806 1.00 0.00 H new ATOM 0 HG22 ILE A 45 3.947 4.461 2.077 1.00 0.00 H new ATOM 0 HG23 ILE A 45 2.929 3.888 0.734 1.00 0.00 H new ATOM 0 HD11 ILE A 45 3.645 1.731 -2.125 1.00 0.00 H new ATOM 0 HD12 ILE A 45 2.797 2.480 -0.751 1.00 0.00 H new ATOM 0 HD13 ILE A 45 3.584 3.504 -1.976 1.00 0.00 H new ATOM 642 N ALA A 46 4.387 7.177 0.540 1.00 0.00 N ATOM 643 CA ALA A 46 4.320 8.262 1.502 1.00 0.00 C ATOM 644 C ALA A 46 3.066 8.163 2.357 1.00 0.00 C ATOM 645 O ALA A 46 3.135 8.247 3.579 1.00 0.00 O ATOM 646 CB ALA A 46 4.373 9.604 0.803 1.00 0.00 C ATOM 0 H ALA A 46 3.778 7.281 -0.271 1.00 0.00 H new ATOM 0 HA ALA A 46 5.187 8.176 2.158 1.00 0.00 H new ATOM 0 HB1 ALA A 46 4.321 10.402 1.543 1.00 0.00 H new ATOM 0 HB2 ALA A 46 5.305 9.687 0.245 1.00 0.00 H new ATOM 0 HB3 ALA A 46 3.530 9.690 0.117 1.00 0.00 H new ATOM 652 N TYR A 47 1.920 7.989 1.713 1.00 0.00 N ATOM 653 CA TYR A 47 0.658 7.896 2.438 1.00 0.00 C ATOM 654 C TYR A 47 -0.347 7.032 1.688 1.00 0.00 C ATOM 655 O TYR A 47 -0.334 6.970 0.462 1.00 0.00 O ATOM 656 CB TYR A 47 0.085 9.300 2.692 1.00 0.00 C ATOM 657 CG TYR A 47 0.116 10.218 1.483 1.00 0.00 C ATOM 658 CD1 TYR A 47 -0.730 10.015 0.400 1.00 0.00 C ATOM 659 CD2 TYR A 47 0.993 11.295 1.434 1.00 0.00 C ATOM 660 CE1 TYR A 47 -0.701 10.853 -0.697 1.00 0.00 C ATOM 661 CE2 TYR A 47 1.029 12.137 0.339 1.00 0.00 C ATOM 662 CZ TYR A 47 0.181 11.912 -0.724 1.00 0.00 C ATOM 663 OH TYR A 47 0.216 12.746 -1.816 1.00 0.00 O ATOM 0 H TYR A 47 1.837 7.910 0.699 1.00 0.00 H new ATOM 0 HA TYR A 47 0.853 7.419 3.398 1.00 0.00 H new ATOM 0 HB2 TYR A 47 -0.946 9.202 3.033 1.00 0.00 H new ATOM 0 HB3 TYR A 47 0.645 9.767 3.502 1.00 0.00 H new ATOM 0 HD1 TYR A 47 -1.423 9.187 0.416 1.00 0.00 H new ATOM 0 HD2 TYR A 47 1.658 11.477 2.266 1.00 0.00 H new ATOM 0 HE1 TYR A 47 -1.366 10.680 -1.530 1.00 0.00 H new ATOM 0 HE2 TYR A 47 1.719 12.968 0.316 1.00 0.00 H new ATOM 0 HH TYR A 47 0.913 12.445 -2.436 1.00 0.00 H new ATOM 673 N GLY A 48 -1.213 6.362 2.432 1.00 0.00 N ATOM 674 CA GLY A 48 -2.211 5.511 1.821 1.00 0.00 C ATOM 675 C GLY A 48 -3.616 5.971 2.129 1.00 0.00 C ATOM 676 O GLY A 48 -3.931 6.287 3.276 1.00 0.00 O ATOM 0 H GLY A 48 -1.242 6.393 3.451 1.00 0.00 H new ATOM 0 HA2 GLY A 48 -2.063 5.497 0.741 1.00 0.00 H new ATOM 0 HA3 GLY A 48 -2.079 4.488 2.174 1.00 0.00 H new ATOM 680 N ILE A 49 -4.458 6.012 1.111 1.00 0.00 N ATOM 681 CA ILE A 49 -5.836 6.439 1.280 1.00 0.00 C ATOM 682 C ILE A 49 -6.785 5.257 1.109 1.00 0.00 C ATOM 683 O ILE A 49 -6.818 4.620 0.055 1.00 0.00 O ATOM 684 CB ILE A 49 -6.212 7.548 0.268 1.00 0.00 C ATOM 685 CG1 ILE A 49 -5.249 8.737 0.386 1.00 0.00 C ATOM 686 CG2 ILE A 49 -7.651 8.003 0.475 1.00 0.00 C ATOM 687 CD1 ILE A 49 -5.253 9.401 1.748 1.00 0.00 C ATOM 0 H ILE A 49 -4.210 5.754 0.156 1.00 0.00 H new ATOM 0 HA ILE A 49 -5.932 6.842 2.288 1.00 0.00 H new ATOM 0 HB ILE A 49 -6.126 7.134 -0.737 1.00 0.00 H new ATOM 0 HG12 ILE A 49 -4.238 8.396 0.162 1.00 0.00 H new ATOM 0 HG13 ILE A 49 -5.510 9.479 -0.369 1.00 0.00 H new ATOM 0 HG21 ILE A 49 -7.894 8.783 -0.247 1.00 0.00 H new ATOM 0 HG22 ILE A 49 -8.324 7.157 0.335 1.00 0.00 H new ATOM 0 HG23 ILE A 49 -7.767 8.395 1.485 1.00 0.00 H new ATOM 0 HD11 ILE A 49 -4.547 10.231 1.750 1.00 0.00 H new ATOM 0 HD12 ILE A 49 -6.253 9.775 1.968 1.00 0.00 H new ATOM 0 HD13 ILE A 49 -4.962 8.675 2.507 1.00 0.00 H new ATOM 699 N CYS A 50 -7.555 4.971 2.144 1.00 0.00 N ATOM 700 CA CYS A 50 -8.509 3.875 2.103 1.00 0.00 C ATOM 701 C CYS A 50 -9.866 4.387 1.634 1.00 0.00 C ATOM 702 O CYS A 50 -10.404 5.341 2.200 1.00 0.00 O ATOM 703 CB CYS A 50 -8.633 3.224 3.482 1.00 0.00 C ATOM 704 SG CYS A 50 -7.051 2.625 4.166 1.00 0.00 S ATOM 0 H CYS A 50 -7.539 5.484 3.026 1.00 0.00 H new ATOM 0 HA CYS A 50 -8.152 3.123 1.399 1.00 0.00 H new ATOM 0 HB2 CYS A 50 -9.067 3.945 4.175 1.00 0.00 H new ATOM 0 HB3 CYS A 50 -9.328 2.387 3.416 1.00 0.00 H new ATOM 709 N PRO A 51 -10.434 3.774 0.585 1.00 0.00 N ATOM 710 CA PRO A 51 -11.730 4.180 0.037 1.00 0.00 C ATOM 711 C PRO A 51 -12.875 3.883 0.997 1.00 0.00 C ATOM 712 O PRO A 51 -13.036 2.752 1.458 1.00 0.00 O ATOM 713 CB PRO A 51 -11.871 3.340 -1.243 1.00 0.00 C ATOM 714 CG PRO A 51 -10.515 2.773 -1.500 1.00 0.00 C ATOM 715 CD PRO A 51 -9.859 2.647 -0.157 1.00 0.00 C ATOM 0 HA PRO A 51 -11.774 5.254 -0.144 1.00 0.00 H new ATOM 0 HB2 PRO A 51 -12.609 2.548 -1.113 1.00 0.00 H new ATOM 0 HB3 PRO A 51 -12.205 3.953 -2.080 1.00 0.00 H new ATOM 0 HG2 PRO A 51 -10.584 1.803 -1.993 1.00 0.00 H new ATOM 0 HG3 PRO A 51 -9.938 3.424 -2.157 1.00 0.00 H new ATOM 0 HD2 PRO A 51 -10.085 1.692 0.317 1.00 0.00 H new ATOM 0 HD3 PRO A 51 -8.774 2.719 -0.227 1.00 0.00 H new ATOM 723 N LEU A 52 -13.667 4.903 1.293 1.00 0.00 N ATOM 724 CA LEU A 52 -14.803 4.757 2.192 1.00 0.00 C ATOM 725 C LEU A 52 -16.059 4.422 1.399 1.00 0.00 C ATOM 726 O LEU A 52 -16.912 3.659 1.855 1.00 0.00 O ATOM 727 CB LEU A 52 -15.016 6.039 3.001 1.00 0.00 C ATOM 728 CG LEU A 52 -13.843 6.450 3.895 1.00 0.00 C ATOM 729 CD1 LEU A 52 -14.153 7.754 4.614 1.00 0.00 C ATOM 730 CD2 LEU A 52 -13.524 5.351 4.899 1.00 0.00 C ATOM 0 H LEU A 52 -13.543 5.845 0.922 1.00 0.00 H new ATOM 0 HA LEU A 52 -14.594 3.942 2.885 1.00 0.00 H new ATOM 0 HB2 LEU A 52 -15.228 6.855 2.310 1.00 0.00 H new ATOM 0 HB3 LEU A 52 -15.901 5.913 3.625 1.00 0.00 H new ATOM 0 HG LEU A 52 -12.968 6.603 3.264 1.00 0.00 H new ATOM 0 HD11 LEU A 52 -13.309 8.031 5.245 1.00 0.00 H new ATOM 0 HD12 LEU A 52 -14.332 8.540 3.881 1.00 0.00 H new ATOM 0 HD13 LEU A 52 -15.041 7.626 5.232 1.00 0.00 H new ATOM 0 HD21 LEU A 52 -12.688 5.662 5.525 1.00 0.00 H new ATOM 0 HD22 LEU A 52 -14.397 5.166 5.525 1.00 0.00 H new ATOM 0 HD23 LEU A 52 -13.259 4.438 4.367 1.00 0.00 H new ATOM 742 N ALA A 53 -16.149 5.000 0.211 1.00 0.00 N ATOM 743 CA ALA A 53 -17.271 4.794 -0.684 1.00 0.00 C ATOM 744 C ALA A 53 -16.896 5.319 -2.058 1.00 0.00 C ATOM 745 O ALA A 53 -15.808 5.930 -2.163 1.00 0.00 O ATOM 746 CB ALA A 53 -18.517 5.500 -0.164 1.00 0.00 C ATOM 747 OXT ALA A 53 -17.674 5.119 -3.011 1.00 0.00 O ATOM 0 H ALA A 53 -15.438 5.630 -0.160 1.00 0.00 H new ATOM 0 HA ALA A 53 -17.498 3.730 -0.744 1.00 0.00 H new ATOM 0 HB1 ALA A 53 -19.345 5.331 -0.852 1.00 0.00 H new ATOM 0 HB2 ALA A 53 -18.775 5.105 0.819 1.00 0.00 H new ATOM 0 HB3 ALA A 53 -18.323 6.570 -0.086 1.00 0.00 H new TER 753 ALA A 53