USER MOD reduce.3.24.130724 H: found=0, std=0, add=290, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 290 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 16 TYR OH : rot -39:sc= -0.323 USER MOD Set 1.2: A 21 GLN : amide:sc= -0.619 K(o=-0.94,f=-6.3!) USER MOD Set 2.1: A 13 LYS NZ :NH3+ 167:sc= 1.22 (180deg=0.00952) USER MOD Set 2.2: A 14 TYR OH : rot 147:sc= 0.903 USER MOD Single : A 1 ASP N :NH3+ 170:sc= 0 (180deg=-0.104) USER MOD Single : A 4 SER OG : rot 180:sc= 0 USER MOD Single : A 8 LYS NZ :NH3+ -177:sc= 0 (180deg=-0.00593) USER MOD Single : A 9 SER OG : rot 180:sc= 0 USER MOD Single : A 17 TYR OH : rot -67:sc= 0.913 USER MOD Single : A 18 GLN : amide:sc= 0 X(o=0,f=-0.09) USER MOD Single : A 25 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 26 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 29 HIS : no HD1:sc= -0.756 K(o=-0.76,f=-1.3) USER MOD Single : A 30 ASN : amide:sc= -0.364 X(o=-0.36,f=0) USER MOD Single : A 33 THR OG1 : rot 32:sc= 0.355 USER MOD Single : A 35 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 38 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 40 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N ASP A 1 -11.147 15.011 -2.803 1.00 0.00 N ATOM 2 CA ASP A 1 -11.151 14.235 -4.071 1.00 0.00 C ATOM 3 C ASP A 1 -9.738 14.062 -4.618 1.00 0.00 C ATOM 4 O ASP A 1 -9.521 14.111 -5.829 1.00 0.00 O ATOM 5 CB ASP A 1 -12.027 14.970 -5.088 1.00 0.00 C ATOM 6 CG ASP A 1 -12.957 14.034 -5.833 1.00 0.00 C ATOM 7 OD1 ASP A 1 -12.459 13.080 -6.466 1.00 0.00 O ATOM 8 OD2 ASP A 1 -14.186 14.254 -5.785 1.00 0.00 O ATOM 0 H1 ASP A 1 -12.123 15.258 -2.544 1.00 0.00 H new ATOM 0 H2 ASP A 1 -10.723 14.437 -2.046 1.00 0.00 H new ATOM 0 H3 ASP A 1 -10.592 15.881 -2.930 1.00 0.00 H new ATOM 0 HA ASP A 1 -11.551 13.239 -3.880 1.00 0.00 H new ATOM 0 HB2 ASP A 1 -12.616 15.730 -4.574 1.00 0.00 H new ATOM 0 HB3 ASP A 1 -11.390 15.490 -5.803 1.00 0.00 H new ATOM 15 N ARG A 2 -8.781 13.860 -3.718 1.00 0.00 N ATOM 16 CA ARG A 2 -7.389 13.681 -4.112 1.00 0.00 C ATOM 17 C ARG A 2 -6.662 12.762 -3.133 1.00 0.00 C ATOM 18 O ARG A 2 -5.595 13.100 -2.622 1.00 0.00 O ATOM 19 CB ARG A 2 -6.680 15.035 -4.185 1.00 0.00 C ATOM 20 CG ARG A 2 -7.109 15.883 -5.370 1.00 0.00 C ATOM 21 CD ARG A 2 -5.955 16.717 -5.904 1.00 0.00 C ATOM 22 NE ARG A 2 -4.825 15.888 -6.314 1.00 0.00 N ATOM 23 CZ ARG A 2 -4.825 15.120 -7.402 1.00 0.00 C ATOM 24 NH1 ARG A 2 -5.892 15.075 -8.190 1.00 0.00 N ATOM 25 NH2 ARG A 2 -3.755 14.397 -7.702 1.00 0.00 N ATOM 0 H ARG A 2 -8.944 13.816 -2.712 1.00 0.00 H new ATOM 0 HA ARG A 2 -7.371 13.218 -5.098 1.00 0.00 H new ATOM 0 HB2 ARG A 2 -6.873 15.587 -3.265 1.00 0.00 H new ATOM 0 HB3 ARG A 2 -5.604 14.870 -4.238 1.00 0.00 H new ATOM 0 HG2 ARG A 2 -7.490 15.238 -6.162 1.00 0.00 H new ATOM 0 HG3 ARG A 2 -7.927 16.539 -5.072 1.00 0.00 H new ATOM 0 HD2 ARG A 2 -6.298 17.309 -6.753 1.00 0.00 H new ATOM 0 HD3 ARG A 2 -5.630 17.419 -5.137 1.00 0.00 H new ATOM 0 HE ARG A 2 -3.987 15.898 -5.733 1.00 0.00 H new ATOM 0 HH11 ARG A 2 -6.717 15.630 -7.963 1.00 0.00 H new ATOM 0 HH12 ARG A 2 -5.887 14.485 -9.022 1.00 0.00 H new ATOM 0 HH21 ARG A 2 -2.932 14.429 -7.100 1.00 0.00 H new ATOM 0 HH22 ARG A 2 -3.754 13.809 -8.535 1.00 0.00 H new ATOM 39 N ASP A 3 -7.249 11.598 -2.876 1.00 0.00 N ATOM 40 CA ASP A 3 -6.659 10.630 -1.959 1.00 0.00 C ATOM 41 C ASP A 3 -5.320 10.125 -2.490 1.00 0.00 C ATOM 42 O ASP A 3 -4.260 10.539 -2.024 1.00 0.00 O ATOM 43 CB ASP A 3 -7.616 9.455 -1.736 1.00 0.00 C ATOM 44 CG ASP A 3 -7.993 9.284 -0.278 1.00 0.00 C ATOM 45 OD1 ASP A 3 -7.951 10.285 0.468 1.00 0.00 O ATOM 46 OD2 ASP A 3 -8.329 8.149 0.120 1.00 0.00 O ATOM 0 H ASP A 3 -8.133 11.302 -3.290 1.00 0.00 H new ATOM 0 HA ASP A 3 -6.484 11.128 -1.005 1.00 0.00 H new ATOM 0 HB2 ASP A 3 -8.519 9.609 -2.326 1.00 0.00 H new ATOM 0 HB3 ASP A 3 -7.151 8.538 -2.098 1.00 0.00 H new ATOM 51 N SER A 4 -5.378 9.226 -3.469 1.00 0.00 N ATOM 52 CA SER A 4 -4.171 8.662 -4.065 1.00 0.00 C ATOM 53 C SER A 4 -3.265 8.054 -2.998 1.00 0.00 C ATOM 54 O SER A 4 -2.350 8.710 -2.501 1.00 0.00 O ATOM 55 CB SER A 4 -3.412 9.740 -4.842 1.00 0.00 C ATOM 56 OG SER A 4 -3.994 9.954 -6.117 1.00 0.00 O ATOM 0 H SER A 4 -6.248 8.873 -3.866 1.00 0.00 H new ATOM 0 HA SER A 4 -4.471 7.870 -4.751 1.00 0.00 H new ATOM 0 HB2 SER A 4 -3.416 10.671 -4.276 1.00 0.00 H new ATOM 0 HB3 SER A 4 -2.370 9.443 -4.960 1.00 0.00 H new ATOM 0 HG SER A 4 -3.492 10.648 -6.593 1.00 0.00 H new ATOM 62 N CYS A 5 -3.526 6.799 -2.652 1.00 0.00 N ATOM 63 CA CYS A 5 -2.733 6.104 -1.644 1.00 0.00 C ATOM 64 C CYS A 5 -1.296 5.912 -2.117 1.00 0.00 C ATOM 65 O CYS A 5 -0.372 5.832 -1.307 1.00 0.00 O ATOM 66 CB CYS A 5 -3.362 4.750 -1.313 1.00 0.00 C ATOM 67 SG CYS A 5 -4.795 4.851 -0.192 1.00 0.00 S ATOM 0 H CYS A 5 -4.280 6.242 -3.054 1.00 0.00 H new ATOM 0 HA CYS A 5 -2.719 6.718 -0.743 1.00 0.00 H new ATOM 0 HB2 CYS A 5 -3.673 4.269 -2.241 1.00 0.00 H new ATOM 0 HB3 CYS A 5 -2.604 4.110 -0.861 1.00 0.00 H new ATOM 72 N VAL A 6 -1.111 5.839 -3.433 1.00 0.00 N ATOM 73 CA VAL A 6 0.218 5.658 -4.011 1.00 0.00 C ATOM 74 C VAL A 6 1.206 6.678 -3.455 1.00 0.00 C ATOM 75 O VAL A 6 2.356 6.349 -3.162 1.00 0.00 O ATOM 76 CB VAL A 6 0.187 5.777 -5.542 1.00 0.00 C ATOM 77 CG1 VAL A 6 1.518 5.344 -6.140 1.00 0.00 C ATOM 78 CG2 VAL A 6 -0.959 4.962 -6.123 1.00 0.00 C ATOM 0 H VAL A 6 -1.864 5.902 -4.118 1.00 0.00 H new ATOM 0 HA VAL A 6 0.544 4.654 -3.738 1.00 0.00 H new ATOM 0 HB VAL A 6 0.022 6.823 -5.801 1.00 0.00 H new ATOM 0 HG11 VAL A 6 1.476 5.435 -7.225 1.00 0.00 H new ATOM 0 HG12 VAL A 6 2.315 5.979 -5.753 1.00 0.00 H new ATOM 0 HG13 VAL A 6 1.718 4.307 -5.871 1.00 0.00 H new ATOM 0 HG21 VAL A 6 -0.962 5.061 -7.209 1.00 0.00 H new ATOM 0 HG22 VAL A 6 -0.832 3.913 -5.854 1.00 0.00 H new ATOM 0 HG23 VAL A 6 -1.905 5.327 -5.723 1.00 0.00 H new ATOM 88 N ASP A 7 0.748 7.916 -3.308 1.00 0.00 N ATOM 89 CA ASP A 7 1.590 8.985 -2.782 1.00 0.00 C ATOM 90 C ASP A 7 1.223 9.304 -1.334 1.00 0.00 C ATOM 91 O ASP A 7 1.446 10.417 -0.859 1.00 0.00 O ATOM 92 CB ASP A 7 1.454 10.241 -3.647 1.00 0.00 C ATOM 93 CG ASP A 7 2.794 10.755 -4.134 1.00 0.00 C ATOM 94 OD1 ASP A 7 3.716 10.892 -3.302 1.00 0.00 O ATOM 95 OD2 ASP A 7 2.922 11.022 -5.347 1.00 0.00 O ATOM 0 H ASP A 7 -0.201 8.205 -3.545 1.00 0.00 H new ATOM 0 HA ASP A 7 2.626 8.646 -2.808 1.00 0.00 H new ATOM 0 HB2 ASP A 7 0.819 10.021 -4.505 1.00 0.00 H new ATOM 0 HB3 ASP A 7 0.955 11.022 -3.073 1.00 0.00 H new ATOM 100 N LYS A 8 0.660 8.319 -0.639 1.00 0.00 N ATOM 101 CA LYS A 8 0.263 8.497 0.752 1.00 0.00 C ATOM 102 C LYS A 8 0.826 7.379 1.625 1.00 0.00 C ATOM 103 O LYS A 8 1.441 7.636 2.660 1.00 0.00 O ATOM 104 CB LYS A 8 -1.262 8.529 0.864 1.00 0.00 C ATOM 105 CG LYS A 8 -1.779 9.594 1.817 1.00 0.00 C ATOM 106 CD LYS A 8 -1.775 10.971 1.171 1.00 0.00 C ATOM 107 CE LYS A 8 -1.186 12.022 2.099 1.00 0.00 C ATOM 108 NZ LYS A 8 -2.021 12.217 3.318 1.00 0.00 N ATOM 0 H LYS A 8 0.469 7.391 -1.017 1.00 0.00 H new ATOM 0 HA LYS A 8 0.668 9.446 1.104 1.00 0.00 H new ATOM 0 HB2 LYS A 8 -1.687 8.701 -0.125 1.00 0.00 H new ATOM 0 HB3 LYS A 8 -1.614 7.553 1.197 1.00 0.00 H new ATOM 0 HG2 LYS A 8 -2.792 9.342 2.131 1.00 0.00 H new ATOM 0 HG3 LYS A 8 -1.161 9.611 2.715 1.00 0.00 H new ATOM 0 HD2 LYS A 8 -1.200 10.938 0.246 1.00 0.00 H new ATOM 0 HD3 LYS A 8 -2.794 11.251 0.903 1.00 0.00 H new ATOM 0 HE2 LYS A 8 -0.179 11.724 2.392 1.00 0.00 H new ATOM 0 HE3 LYS A 8 -1.096 12.968 1.565 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 -1.614 12.977 3.900 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 -2.989 12.476 3.038 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 -2.044 11.334 3.868 1.00 0.00 H new ATOM 122 N SER A 9 0.612 6.137 1.199 1.00 0.00 N ATOM 123 CA SER A 9 1.098 4.980 1.942 1.00 0.00 C ATOM 124 C SER A 9 2.409 4.467 1.352 1.00 0.00 C ATOM 125 O SER A 9 2.524 4.276 0.142 1.00 0.00 O ATOM 126 CB SER A 9 0.051 3.866 1.933 1.00 0.00 C ATOM 127 OG SER A 9 0.125 3.086 3.115 1.00 0.00 O ATOM 0 H SER A 9 0.106 5.907 0.344 1.00 0.00 H new ATOM 0 HA SER A 9 1.280 5.290 2.971 1.00 0.00 H new ATOM 0 HB2 SER A 9 -0.945 4.299 1.841 1.00 0.00 H new ATOM 0 HB3 SER A 9 0.202 3.228 1.062 1.00 0.00 H new ATOM 0 HG SER A 9 -0.556 2.382 3.085 1.00 0.00 H new ATOM 133 N ARG A 10 3.394 4.247 2.217 1.00 0.00 N ATOM 134 CA ARG A 10 4.694 3.760 1.791 1.00 0.00 C ATOM 135 C ARG A 10 4.655 2.261 1.513 1.00 0.00 C ATOM 136 O ARG A 10 3.830 1.537 2.072 1.00 0.00 O ATOM 137 CB ARG A 10 5.737 4.065 2.862 1.00 0.00 C ATOM 138 CG ARG A 10 7.152 4.104 2.326 1.00 0.00 C ATOM 139 CD ARG A 10 8.152 4.431 3.422 1.00 0.00 C ATOM 140 NE ARG A 10 9.453 3.819 3.176 1.00 0.00 N ATOM 141 CZ ARG A 10 10.428 4.398 2.476 1.00 0.00 C ATOM 142 NH1 ARG A 10 10.246 5.591 1.925 1.00 0.00 N ATOM 143 NH2 ARG A 10 11.589 3.775 2.322 1.00 0.00 N ATOM 0 H ARG A 10 3.312 4.400 3.222 1.00 0.00 H new ATOM 0 HA ARG A 10 4.964 4.269 0.866 1.00 0.00 H new ATOM 0 HB2 ARG A 10 5.504 5.025 3.323 1.00 0.00 H new ATOM 0 HB3 ARG A 10 5.674 3.311 3.646 1.00 0.00 H new ATOM 0 HG2 ARG A 10 7.400 3.141 1.881 1.00 0.00 H new ATOM 0 HG3 ARG A 10 7.222 4.849 1.534 1.00 0.00 H new ATOM 0 HD2 ARG A 10 8.268 5.512 3.496 1.00 0.00 H new ATOM 0 HD3 ARG A 10 7.765 4.086 4.381 1.00 0.00 H new ATOM 0 HE ARG A 10 9.627 2.892 3.563 1.00 0.00 H new ATOM 0 HH11 ARG A 10 9.354 6.073 2.035 1.00 0.00 H new ATOM 0 HH12 ARG A 10 10.998 6.026 1.391 1.00 0.00 H new ATOM 0 HH21 ARG A 10 11.734 2.855 2.739 1.00 0.00 H new ATOM 0 HH22 ARG A 10 12.337 4.216 1.787 1.00 0.00 H new ATOM 157 N CYS A 11 5.550 1.804 0.644 1.00 0.00 N ATOM 158 CA CYS A 11 5.619 0.393 0.288 1.00 0.00 C ATOM 159 C CYS A 11 7.046 -0.130 0.416 1.00 0.00 C ATOM 160 O CYS A 11 7.996 0.647 0.509 1.00 0.00 O ATOM 161 CB CYS A 11 5.115 0.191 -1.142 1.00 0.00 C ATOM 162 SG CYS A 11 3.530 -0.700 -1.256 1.00 0.00 S ATOM 0 H CYS A 11 6.238 2.392 0.173 1.00 0.00 H new ATOM 0 HA CYS A 11 4.985 -0.167 0.976 1.00 0.00 H new ATOM 0 HB2 CYS A 11 5.006 1.165 -1.618 1.00 0.00 H new ATOM 0 HB3 CYS A 11 5.869 -0.357 -1.707 1.00 0.00 H new ATOM 167 N ALA A 12 7.190 -1.451 0.412 1.00 0.00 N ATOM 168 CA ALA A 12 8.503 -2.075 0.521 1.00 0.00 C ATOM 169 C ALA A 12 9.112 -2.288 -0.859 1.00 0.00 C ATOM 170 O ALA A 12 8.493 -1.970 -1.873 1.00 0.00 O ATOM 171 CB ALA A 12 8.401 -3.395 1.268 1.00 0.00 C ATOM 0 H ALA A 12 6.415 -2.109 0.335 1.00 0.00 H new ATOM 0 HA ALA A 12 9.156 -1.408 1.084 1.00 0.00 H new ATOM 0 HB1 ALA A 12 9.389 -3.849 1.341 1.00 0.00 H new ATOM 0 HB2 ALA A 12 8.008 -3.217 2.269 1.00 0.00 H new ATOM 0 HB3 ALA A 12 7.732 -4.067 0.730 1.00 0.00 H new ATOM 177 N LYS A 13 10.330 -2.826 -0.892 1.00 0.00 N ATOM 178 CA LYS A 13 11.029 -3.081 -2.151 1.00 0.00 C ATOM 179 C LYS A 13 10.088 -3.666 -3.203 1.00 0.00 C ATOM 180 O LYS A 13 10.101 -3.248 -4.361 1.00 0.00 O ATOM 181 CB LYS A 13 12.210 -4.024 -1.916 1.00 0.00 C ATOM 182 CG LYS A 13 13.021 -4.313 -3.169 1.00 0.00 C ATOM 183 CD LYS A 13 14.356 -4.957 -2.830 1.00 0.00 C ATOM 184 CE LYS A 13 15.400 -4.683 -3.902 1.00 0.00 C ATOM 185 NZ LYS A 13 16.031 -5.937 -4.400 1.00 0.00 N ATOM 0 H LYS A 13 10.855 -3.094 -0.059 1.00 0.00 H new ATOM 0 HA LYS A 13 11.401 -2.128 -2.528 1.00 0.00 H new ATOM 0 HB2 LYS A 13 12.866 -3.589 -1.162 1.00 0.00 H new ATOM 0 HB3 LYS A 13 11.837 -4.965 -1.510 1.00 0.00 H new ATOM 0 HG2 LYS A 13 12.454 -4.972 -3.827 1.00 0.00 H new ATOM 0 HG3 LYS A 13 13.191 -3.386 -3.716 1.00 0.00 H new ATOM 0 HD2 LYS A 13 14.710 -4.578 -1.871 1.00 0.00 H new ATOM 0 HD3 LYS A 13 14.223 -6.033 -2.718 1.00 0.00 H new ATOM 0 HE2 LYS A 13 14.935 -4.156 -4.735 1.00 0.00 H new ATOM 0 HE3 LYS A 13 16.170 -4.025 -3.499 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 16.566 -5.735 -5.269 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 16.676 -6.313 -3.676 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 15.292 -6.640 -4.604 1.00 0.00 H new ATOM 199 N TYR A 14 9.264 -4.624 -2.790 1.00 0.00 N ATOM 200 CA TYR A 14 8.307 -5.254 -3.694 1.00 0.00 C ATOM 201 C TYR A 14 7.592 -6.418 -3.017 1.00 0.00 C ATOM 202 O TYR A 14 8.066 -6.957 -2.016 1.00 0.00 O ATOM 203 CB TYR A 14 8.999 -5.745 -4.971 1.00 0.00 C ATOM 204 CG TYR A 14 10.392 -6.308 -4.761 1.00 0.00 C ATOM 205 CD1 TYR A 14 10.764 -6.886 -3.552 1.00 0.00 C ATOM 206 CD2 TYR A 14 11.332 -6.267 -5.783 1.00 0.00 C ATOM 207 CE1 TYR A 14 12.032 -7.404 -3.370 1.00 0.00 C ATOM 208 CE2 TYR A 14 12.603 -6.783 -5.607 1.00 0.00 C ATOM 209 CZ TYR A 14 12.947 -7.351 -4.399 1.00 0.00 C ATOM 210 OH TYR A 14 14.210 -7.865 -4.220 1.00 0.00 O ATOM 0 H TYR A 14 9.240 -4.981 -1.835 1.00 0.00 H new ATOM 0 HA TYR A 14 7.568 -4.499 -3.961 1.00 0.00 H new ATOM 0 HB2 TYR A 14 8.378 -6.512 -5.433 1.00 0.00 H new ATOM 0 HB3 TYR A 14 9.059 -4.917 -5.677 1.00 0.00 H new ATOM 0 HD1 TYR A 14 10.050 -6.931 -2.743 1.00 0.00 H new ATOM 0 HD2 TYR A 14 11.066 -5.824 -6.731 1.00 0.00 H new ATOM 0 HE1 TYR A 14 12.305 -7.849 -2.425 1.00 0.00 H new ATOM 0 HE2 TYR A 14 13.322 -6.741 -6.412 1.00 0.00 H new ATOM 0 HH TYR A 14 14.536 -8.234 -5.067 1.00 0.00 H new ATOM 220 N GLY A 15 6.448 -6.804 -3.572 1.00 0.00 N ATOM 221 CA GLY A 15 5.689 -7.908 -3.011 1.00 0.00 C ATOM 222 C GLY A 15 4.359 -7.475 -2.431 1.00 0.00 C ATOM 223 O GLY A 15 3.643 -6.672 -3.030 1.00 0.00 O ATOM 0 H GLY A 15 6.033 -6.374 -4.398 1.00 0.00 H new ATOM 0 HA2 GLY A 15 5.516 -8.654 -3.786 1.00 0.00 H new ATOM 0 HA3 GLY A 15 6.280 -8.389 -2.232 1.00 0.00 H new ATOM 227 N TYR A 16 4.025 -8.014 -1.263 1.00 0.00 N ATOM 228 CA TYR A 16 2.769 -7.687 -0.600 1.00 0.00 C ATOM 229 C TYR A 16 3.014 -6.860 0.658 1.00 0.00 C ATOM 230 O TYR A 16 4.089 -6.922 1.256 1.00 0.00 O ATOM 231 CB TYR A 16 2.010 -8.966 -0.243 1.00 0.00 C ATOM 232 CG TYR A 16 0.543 -8.740 0.053 1.00 0.00 C ATOM 233 CD1 TYR A 16 0.133 -8.213 1.271 1.00 0.00 C ATOM 234 CD2 TYR A 16 -0.430 -9.053 -0.888 1.00 0.00 C ATOM 235 CE1 TYR A 16 -1.205 -8.005 1.545 1.00 0.00 C ATOM 236 CE2 TYR A 16 -1.771 -8.849 -0.621 1.00 0.00 C ATOM 237 CZ TYR A 16 -2.153 -8.325 0.595 1.00 0.00 C ATOM 238 OH TYR A 16 -3.487 -8.119 0.865 1.00 0.00 O ATOM 0 H TYR A 16 4.608 -8.680 -0.756 1.00 0.00 H new ATOM 0 HA TYR A 16 2.168 -7.095 -1.289 1.00 0.00 H new ATOM 0 HB2 TYR A 16 2.101 -9.674 -1.067 1.00 0.00 H new ATOM 0 HB3 TYR A 16 2.480 -9.427 0.626 1.00 0.00 H new ATOM 0 HD1 TYR A 16 0.873 -7.962 2.017 1.00 0.00 H new ATOM 0 HD2 TYR A 16 -0.134 -9.462 -1.843 1.00 0.00 H new ATOM 0 HE1 TYR A 16 -1.507 -7.594 2.497 1.00 0.00 H new ATOM 0 HE2 TYR A 16 -2.516 -9.099 -1.362 1.00 0.00 H new ATOM 0 HH TYR A 16 -3.672 -8.355 1.798 1.00 0.00 H new ATOM 248 N TYR A 17 2.009 -6.087 1.053 1.00 0.00 N ATOM 249 CA TYR A 17 2.108 -5.246 2.240 1.00 0.00 C ATOM 250 C TYR A 17 0.718 -4.878 2.751 1.00 0.00 C ATOM 251 O TYR A 17 -0.014 -4.129 2.106 1.00 0.00 O ATOM 252 CB TYR A 17 2.907 -3.980 1.923 1.00 0.00 C ATOM 253 CG TYR A 17 3.321 -3.182 3.143 1.00 0.00 C ATOM 254 CD1 TYR A 17 3.616 -3.809 4.349 1.00 0.00 C ATOM 255 CD2 TYR A 17 3.419 -1.798 3.084 1.00 0.00 C ATOM 256 CE1 TYR A 17 3.996 -3.078 5.458 1.00 0.00 C ATOM 257 CE2 TYR A 17 3.800 -1.061 4.190 1.00 0.00 C ATOM 258 CZ TYR A 17 4.087 -1.705 5.374 1.00 0.00 C ATOM 259 OH TYR A 17 4.465 -0.975 6.477 1.00 0.00 O ATOM 0 H TYR A 17 1.114 -6.025 0.567 1.00 0.00 H new ATOM 0 HA TYR A 17 2.627 -5.804 3.019 1.00 0.00 H new ATOM 0 HB2 TYR A 17 3.801 -4.259 1.365 1.00 0.00 H new ATOM 0 HB3 TYR A 17 2.311 -3.342 1.271 1.00 0.00 H new ATOM 0 HD1 TYR A 17 3.547 -4.884 4.420 1.00 0.00 H new ATOM 0 HD2 TYR A 17 3.194 -1.289 2.159 1.00 0.00 H new ATOM 0 HE1 TYR A 17 4.221 -3.580 6.387 1.00 0.00 H new ATOM 0 HE2 TYR A 17 3.872 0.015 4.126 1.00 0.00 H new ATOM 0 HH TYR A 17 3.771 -1.040 7.166 1.00 0.00 H new ATOM 269 N GLN A 18 0.359 -5.420 3.910 1.00 0.00 N ATOM 270 CA GLN A 18 -0.948 -5.163 4.511 1.00 0.00 C ATOM 271 C GLN A 18 -1.271 -3.671 4.533 1.00 0.00 C ATOM 272 O GLN A 18 -2.438 -3.281 4.500 1.00 0.00 O ATOM 273 CB GLN A 18 -0.995 -5.727 5.931 1.00 0.00 C ATOM 274 CG GLN A 18 -2.361 -6.264 6.328 1.00 0.00 C ATOM 275 CD GLN A 18 -2.303 -7.691 6.834 1.00 0.00 C ATOM 276 OE1 GLN A 18 -1.793 -8.584 6.155 1.00 0.00 O ATOM 277 NE2 GLN A 18 -2.827 -7.917 8.034 1.00 0.00 N ATOM 0 H GLN A 18 0.956 -6.042 4.455 1.00 0.00 H new ATOM 0 HA GLN A 18 -1.699 -5.661 3.898 1.00 0.00 H new ATOM 0 HB2 GLN A 18 -0.260 -6.527 6.020 1.00 0.00 H new ATOM 0 HB3 GLN A 18 -0.703 -4.946 6.633 1.00 0.00 H new ATOM 0 HG2 GLN A 18 -2.787 -5.625 7.102 1.00 0.00 H new ATOM 0 HG3 GLN A 18 -3.030 -6.214 5.469 1.00 0.00 H new ATOM 0 HE21 GLN A 18 -3.240 -7.149 8.563 1.00 0.00 H new ATOM 0 HE22 GLN A 18 -2.817 -8.859 8.426 1.00 0.00 H new ATOM 286 N GLU A 19 -0.236 -2.842 4.593 1.00 0.00 N ATOM 287 CA GLU A 19 -0.419 -1.395 4.622 1.00 0.00 C ATOM 288 C GLU A 19 -1.021 -0.893 3.313 1.00 0.00 C ATOM 289 O GLU A 19 -2.015 -0.167 3.314 1.00 0.00 O ATOM 290 CB GLU A 19 0.918 -0.697 4.884 1.00 0.00 C ATOM 291 CG GLU A 19 0.811 0.495 5.821 1.00 0.00 C ATOM 292 CD GLU A 19 1.954 0.560 6.815 1.00 0.00 C ATOM 293 OE1 GLU A 19 2.163 -0.432 7.544 1.00 0.00 O ATOM 294 OE2 GLU A 19 2.640 1.602 6.863 1.00 0.00 O ATOM 0 H GLU A 19 0.737 -3.146 4.623 1.00 0.00 H new ATOM 0 HA GLU A 19 -1.110 -1.158 5.431 1.00 0.00 H new ATOM 0 HB2 GLU A 19 1.618 -1.418 5.306 1.00 0.00 H new ATOM 0 HB3 GLU A 19 1.337 -0.365 3.934 1.00 0.00 H new ATOM 0 HG2 GLU A 19 0.792 1.413 5.234 1.00 0.00 H new ATOM 0 HG3 GLU A 19 -0.134 0.443 6.362 1.00 0.00 H new ATOM 301 N CYS A 20 -0.413 -1.286 2.198 1.00 0.00 N ATOM 302 CA CYS A 20 -0.889 -0.874 0.882 1.00 0.00 C ATOM 303 C CYS A 20 -2.281 -1.431 0.607 1.00 0.00 C ATOM 304 O CYS A 20 -3.215 -0.682 0.315 1.00 0.00 O ATOM 305 CB CYS A 20 0.083 -1.344 -0.203 1.00 0.00 C ATOM 306 SG CYS A 20 -0.151 -0.539 -1.822 1.00 0.00 S ATOM 0 H CYS A 20 0.410 -1.889 2.179 1.00 0.00 H new ATOM 0 HA CYS A 20 -0.944 0.215 0.867 1.00 0.00 H new ATOM 0 HB2 CYS A 20 1.103 -1.162 0.136 1.00 0.00 H new ATOM 0 HB3 CYS A 20 -0.024 -2.422 -0.328 1.00 0.00 H new ATOM 311 N GLN A 21 -2.414 -2.751 0.697 1.00 0.00 N ATOM 312 CA GLN A 21 -3.693 -3.409 0.455 1.00 0.00 C ATOM 313 C GLN A 21 -4.790 -2.824 1.342 1.00 0.00 C ATOM 314 O GLN A 21 -5.958 -2.780 0.954 1.00 0.00 O ATOM 315 CB GLN A 21 -3.573 -4.915 0.695 1.00 0.00 C ATOM 316 CG GLN A 21 -3.270 -5.280 2.133 1.00 0.00 C ATOM 317 CD GLN A 21 -4.276 -6.255 2.715 1.00 0.00 C ATOM 318 OE1 GLN A 21 -3.912 -7.330 3.191 1.00 0.00 O ATOM 319 NE2 GLN A 21 -5.549 -5.881 2.680 1.00 0.00 N ATOM 0 H GLN A 21 -1.652 -3.385 0.936 1.00 0.00 H new ATOM 0 HA GLN A 21 -3.966 -3.236 -0.586 1.00 0.00 H new ATOM 0 HB2 GLN A 21 -4.504 -5.397 0.395 1.00 0.00 H new ATOM 0 HB3 GLN A 21 -2.787 -5.315 0.055 1.00 0.00 H new ATOM 0 HG2 GLN A 21 -2.273 -5.716 2.190 1.00 0.00 H new ATOM 0 HG3 GLN A 21 -3.257 -4.374 2.738 1.00 0.00 H new ATOM 0 HE21 GLN A 21 -5.805 -4.980 2.276 1.00 0.00 H new ATOM 0 HE22 GLN A 21 -6.271 -6.494 3.058 1.00 0.00 H new ATOM 328 N ASP A 22 -4.404 -2.372 2.531 1.00 0.00 N ATOM 329 CA ASP A 22 -5.353 -1.786 3.470 1.00 0.00 C ATOM 330 C ASP A 22 -5.863 -0.445 2.955 1.00 0.00 C ATOM 331 O ASP A 22 -7.058 -0.159 3.017 1.00 0.00 O ATOM 332 CB ASP A 22 -4.701 -1.605 4.842 1.00 0.00 C ATOM 333 CG ASP A 22 -4.855 -2.830 5.722 1.00 0.00 C ATOM 334 OD1 ASP A 22 -4.729 -3.957 5.198 1.00 0.00 O ATOM 335 OD2 ASP A 22 -5.101 -2.663 6.934 1.00 0.00 O ATOM 0 H ASP A 22 -3.441 -2.400 2.867 1.00 0.00 H new ATOM 0 HA ASP A 22 -6.200 -2.466 3.567 1.00 0.00 H new ATOM 0 HB2 ASP A 22 -3.641 -1.386 4.711 1.00 0.00 H new ATOM 0 HB3 ASP A 22 -5.145 -0.744 5.342 1.00 0.00 H new ATOM 340 N CYS A 23 -4.948 0.369 2.442 1.00 0.00 N ATOM 341 CA CYS A 23 -5.298 1.680 1.911 1.00 0.00 C ATOM 342 C CYS A 23 -6.316 1.555 0.786 1.00 0.00 C ATOM 343 O CYS A 23 -7.414 2.106 0.861 1.00 0.00 O ATOM 344 CB CYS A 23 -4.048 2.379 1.396 1.00 0.00 C ATOM 345 SG CYS A 23 -4.071 4.191 1.585 1.00 0.00 S ATOM 0 H CYS A 23 -3.955 0.143 2.383 1.00 0.00 H new ATOM 0 HA CYS A 23 -5.741 2.269 2.714 1.00 0.00 H new ATOM 0 HB2 CYS A 23 -3.180 1.981 1.923 1.00 0.00 H new ATOM 0 HB3 CYS A 23 -3.919 2.137 0.341 1.00 0.00 H new ATOM 350 N CYS A 24 -5.938 0.828 -0.258 1.00 0.00 N ATOM 351 CA CYS A 24 -6.809 0.622 -1.412 1.00 0.00 C ATOM 352 C CYS A 24 -8.197 0.154 -0.977 1.00 0.00 C ATOM 353 O CYS A 24 -9.205 0.788 -1.292 1.00 0.00 O ATOM 354 CB CYS A 24 -6.182 -0.404 -2.359 1.00 0.00 C ATOM 355 SG CYS A 24 -6.888 -0.396 -4.038 1.00 0.00 S ATOM 0 H CYS A 24 -5.030 0.369 -0.331 1.00 0.00 H new ATOM 0 HA CYS A 24 -6.920 1.574 -1.932 1.00 0.00 H new ATOM 0 HB2 CYS A 24 -5.111 -0.213 -2.426 1.00 0.00 H new ATOM 0 HB3 CYS A 24 -6.303 -1.399 -1.931 1.00 0.00 H new ATOM 360 N LYS A 25 -8.238 -0.957 -0.248 1.00 0.00 N ATOM 361 CA LYS A 25 -9.494 -1.514 0.239 1.00 0.00 C ATOM 362 C LYS A 25 -10.321 -0.457 0.972 1.00 0.00 C ATOM 363 O LYS A 25 -11.537 -0.378 0.800 1.00 0.00 O ATOM 364 CB LYS A 25 -9.199 -2.698 1.163 1.00 0.00 C ATOM 365 CG LYS A 25 -10.413 -3.236 1.905 1.00 0.00 C ATOM 366 CD LYS A 25 -10.050 -3.666 3.317 1.00 0.00 C ATOM 367 CE LYS A 25 -10.895 -2.948 4.357 1.00 0.00 C ATOM 368 NZ LYS A 25 -10.152 -1.829 5.000 1.00 0.00 N ATOM 0 H LYS A 25 -7.411 -1.491 0.019 1.00 0.00 H new ATOM 0 HA LYS A 25 -10.079 -1.856 -0.615 1.00 0.00 H new ATOM 0 HB2 LYS A 25 -8.763 -3.504 0.572 1.00 0.00 H new ATOM 0 HB3 LYS A 25 -8.448 -2.395 1.892 1.00 0.00 H new ATOM 0 HG2 LYS A 25 -11.188 -2.470 1.943 1.00 0.00 H new ATOM 0 HG3 LYS A 25 -10.829 -4.083 1.360 1.00 0.00 H new ATOM 0 HD2 LYS A 25 -10.187 -4.743 3.416 1.00 0.00 H new ATOM 0 HD3 LYS A 25 -8.995 -3.461 3.500 1.00 0.00 H new ATOM 0 HE2 LYS A 25 -11.798 -2.561 3.886 1.00 0.00 H new ATOM 0 HE3 LYS A 25 -11.213 -3.659 5.120 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 -10.763 -1.365 5.703 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 -9.303 -2.202 5.471 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 -9.871 -1.138 4.276 1.00 0.00 H new ATOM 382 N ASN A 26 -9.654 0.348 1.793 1.00 0.00 N ATOM 383 CA ASN A 26 -10.328 1.393 2.555 1.00 0.00 C ATOM 384 C ASN A 26 -10.857 2.493 1.637 1.00 0.00 C ATOM 385 O ASN A 26 -11.812 3.191 1.978 1.00 0.00 O ATOM 386 CB ASN A 26 -9.373 1.991 3.587 1.00 0.00 C ATOM 387 CG ASN A 26 -9.999 2.093 4.963 1.00 0.00 C ATOM 388 OD1 ASN A 26 -10.996 2.790 5.156 1.00 0.00 O ATOM 389 ND2 ASN A 26 -9.417 1.395 5.932 1.00 0.00 N ATOM 0 H ASN A 26 -8.647 0.297 1.948 1.00 0.00 H new ATOM 0 HA ASN A 26 -11.176 0.941 3.068 1.00 0.00 H new ATOM 0 HB2 ASN A 26 -8.474 1.377 3.644 1.00 0.00 H new ATOM 0 HB3 ASN A 26 -9.062 2.982 3.258 1.00 0.00 H new ATOM 0 HD21 ASN A 26 -9.795 1.424 6.879 1.00 0.00 H new ATOM 0 HD22 ASN A 26 -8.592 0.830 5.729 1.00 0.00 H new ATOM 396 N ALA A 27 -10.231 2.643 0.476 1.00 0.00 N ATOM 397 CA ALA A 27 -10.643 3.660 -0.485 1.00 0.00 C ATOM 398 C ALA A 27 -11.921 3.243 -1.198 1.00 0.00 C ATOM 399 O ALA A 27 -12.765 4.077 -1.525 1.00 0.00 O ATOM 400 CB ALA A 27 -9.532 3.918 -1.492 1.00 0.00 C ATOM 0 H ALA A 27 -9.438 2.075 0.177 1.00 0.00 H new ATOM 0 HA ALA A 27 -10.842 4.584 0.058 1.00 0.00 H new ATOM 0 HB1 ALA A 27 -9.854 4.679 -2.202 1.00 0.00 H new ATOM 0 HB2 ALA A 27 -8.640 4.264 -0.969 1.00 0.00 H new ATOM 0 HB3 ALA A 27 -9.304 2.996 -2.027 1.00 0.00 H new ATOM 406 N GLY A 28 -12.056 1.944 -1.434 1.00 0.00 N ATOM 407 CA GLY A 28 -13.230 1.429 -2.104 1.00 0.00 C ATOM 408 C GLY A 28 -12.900 0.336 -3.102 1.00 0.00 C ATOM 409 O GLY A 28 -13.534 0.233 -4.151 1.00 0.00 O ATOM 0 H GLY A 28 -11.369 1.237 -1.171 1.00 0.00 H new ATOM 0 HA2 GLY A 28 -13.926 1.039 -1.361 1.00 0.00 H new ATOM 0 HA3 GLY A 28 -13.737 2.245 -2.619 1.00 0.00 H new ATOM 413 N HIS A 29 -11.902 -0.481 -2.777 1.00 0.00 N ATOM 414 CA HIS A 29 -11.490 -1.566 -3.655 1.00 0.00 C ATOM 415 C HIS A 29 -11.203 -2.834 -2.847 1.00 0.00 C ATOM 416 O HIS A 29 -11.788 -3.045 -1.785 1.00 0.00 O ATOM 417 CB HIS A 29 -10.260 -1.142 -4.462 1.00 0.00 C ATOM 418 CG HIS A 29 -10.406 0.199 -5.111 1.00 0.00 C ATOM 419 ND1 HIS A 29 -11.431 0.505 -5.982 1.00 0.00 N ATOM 420 CD2 HIS A 29 -9.652 1.320 -5.015 1.00 0.00 C ATOM 421 CE1 HIS A 29 -11.301 1.753 -6.394 1.00 0.00 C ATOM 422 NE2 HIS A 29 -10.229 2.270 -5.821 1.00 0.00 N ATOM 0 H HIS A 29 -11.366 -0.410 -1.912 1.00 0.00 H new ATOM 0 HA HIS A 29 -12.302 -1.789 -4.348 1.00 0.00 H new ATOM 0 HB2 HIS A 29 -9.391 -1.126 -3.804 1.00 0.00 H new ATOM 0 HB3 HIS A 29 -10.064 -1.890 -5.231 1.00 0.00 H new ATOM 0 HD2 HIS A 29 -8.762 1.444 -4.416 1.00 0.00 H new ATOM 0 HE1 HIS A 29 -11.959 2.264 -7.082 1.00 0.00 H new ATOM 0 HE2 HIS A 29 -9.886 3.221 -5.956 1.00 0.00 H new ATOM 431 N ASN A 30 -10.308 -3.680 -3.354 1.00 0.00 N ATOM 432 CA ASN A 30 -9.961 -4.923 -2.672 1.00 0.00 C ATOM 433 C ASN A 30 -8.576 -4.836 -2.041 1.00 0.00 C ATOM 434 O ASN A 30 -8.398 -5.159 -0.867 1.00 0.00 O ATOM 435 CB ASN A 30 -10.012 -6.096 -3.653 1.00 0.00 C ATOM 436 CG ASN A 30 -11.427 -6.575 -3.911 1.00 0.00 C ATOM 437 OD1 ASN A 30 -11.767 -7.723 -3.627 1.00 0.00 O ATOM 438 ND2 ASN A 30 -12.261 -5.694 -4.451 1.00 0.00 N ATOM 0 H ASN A 30 -9.812 -3.527 -4.232 1.00 0.00 H new ATOM 0 HA ASN A 30 -10.690 -5.085 -1.878 1.00 0.00 H new ATOM 0 HB2 ASN A 30 -9.555 -5.797 -4.596 1.00 0.00 H new ATOM 0 HB3 ASN A 30 -9.419 -6.921 -3.259 1.00 0.00 H new ATOM 0 HD21 ASN A 30 -13.226 -5.959 -4.646 1.00 0.00 H new ATOM 0 HD22 ASN A 30 -11.936 -4.752 -4.670 1.00 0.00 H new ATOM 445 N GLY A 31 -7.595 -4.402 -2.827 1.00 0.00 N ATOM 446 CA GLY A 31 -6.241 -4.286 -2.320 1.00 0.00 C ATOM 447 C GLY A 31 -5.273 -3.776 -3.366 1.00 0.00 C ATOM 448 O GLY A 31 -5.659 -3.031 -4.268 1.00 0.00 O ATOM 0 H GLY A 31 -7.714 -4.130 -3.803 1.00 0.00 H new ATOM 0 HA2 GLY A 31 -6.234 -3.612 -1.463 1.00 0.00 H new ATOM 0 HA3 GLY A 31 -5.905 -5.260 -1.963 1.00 0.00 H new ATOM 452 N GLY A 32 -4.014 -4.178 -3.245 1.00 0.00 N ATOM 453 CA GLY A 32 -3.004 -3.748 -4.194 1.00 0.00 C ATOM 454 C GLY A 32 -1.707 -4.519 -4.049 1.00 0.00 C ATOM 455 O GLY A 32 -1.695 -5.637 -3.533 1.00 0.00 O ATOM 0 H GLY A 32 -3.674 -4.794 -2.507 1.00 0.00 H new ATOM 0 HA2 GLY A 32 -3.386 -3.872 -5.207 1.00 0.00 H new ATOM 0 HA3 GLY A 32 -2.809 -2.685 -4.055 1.00 0.00 H new ATOM 459 N THR A 33 -0.611 -3.919 -4.504 1.00 0.00 N ATOM 460 CA THR A 33 0.697 -4.556 -4.423 1.00 0.00 C ATOM 461 C THR A 33 1.803 -3.513 -4.295 1.00 0.00 C ATOM 462 O THR A 33 1.656 -2.376 -4.749 1.00 0.00 O ATOM 463 CB THR A 33 0.942 -5.427 -5.655 1.00 0.00 C ATOM 464 OG1 THR A 33 2.222 -6.030 -5.598 1.00 0.00 O ATOM 465 CG2 THR A 33 0.853 -4.660 -6.958 1.00 0.00 C ATOM 0 H THR A 33 -0.604 -2.993 -4.932 1.00 0.00 H new ATOM 0 HA THR A 33 0.711 -5.186 -3.534 1.00 0.00 H new ATOM 0 HB THR A 33 0.152 -6.178 -5.639 1.00 0.00 H new ATOM 0 HG1 THR A 33 2.461 -6.202 -4.663 1.00 0.00 H new ATOM 0 HG21 THR A 33 1.037 -5.337 -7.792 1.00 0.00 H new ATOM 0 HG22 THR A 33 -0.141 -4.224 -7.057 1.00 0.00 H new ATOM 0 HG23 THR A 33 1.599 -3.866 -6.964 1.00 0.00 H new ATOM 473 N CYS A 34 2.910 -3.908 -3.674 1.00 0.00 N ATOM 474 CA CYS A 34 4.039 -3.022 -3.482 1.00 0.00 C ATOM 475 C CYS A 34 5.026 -3.152 -4.638 1.00 0.00 C ATOM 476 O CYS A 34 5.574 -4.230 -4.883 1.00 0.00 O ATOM 477 CB CYS A 34 4.728 -3.365 -2.166 1.00 0.00 C ATOM 478 SG CYS A 34 3.988 -2.594 -0.686 1.00 0.00 S ATOM 0 H CYS A 34 3.044 -4.845 -3.294 1.00 0.00 H new ATOM 0 HA CYS A 34 3.683 -1.992 -3.452 1.00 0.00 H new ATOM 0 HB2 CYS A 34 4.716 -4.447 -2.038 1.00 0.00 H new ATOM 0 HB3 CYS A 34 5.773 -3.063 -2.231 1.00 0.00 H new ATOM 483 N MET A 35 5.246 -2.050 -5.349 1.00 0.00 N ATOM 484 CA MET A 35 6.163 -2.037 -6.483 1.00 0.00 C ATOM 485 C MET A 35 7.256 -0.988 -6.295 1.00 0.00 C ATOM 486 O MET A 35 7.010 0.208 -6.424 1.00 0.00 O ATOM 487 CB MET A 35 5.396 -1.759 -7.777 1.00 0.00 C ATOM 488 CG MET A 35 4.751 -2.997 -8.378 1.00 0.00 C ATOM 489 SD MET A 35 4.749 -2.972 -10.182 1.00 0.00 S ATOM 490 CE MET A 35 3.743 -4.411 -10.539 1.00 0.00 C ATOM 0 H MET A 35 4.800 -1.153 -5.159 1.00 0.00 H new ATOM 0 HA MET A 35 6.635 -3.017 -6.545 1.00 0.00 H new ATOM 0 HB2 MET A 35 4.623 -1.016 -7.579 1.00 0.00 H new ATOM 0 HB3 MET A 35 6.078 -1.323 -8.507 1.00 0.00 H new ATOM 0 HG2 MET A 35 5.282 -3.883 -8.031 1.00 0.00 H new ATOM 0 HG3 MET A 35 3.725 -3.079 -8.018 1.00 0.00 H new ATOM 0 HE1 MET A 35 3.648 -4.530 -11.618 1.00 0.00 H new ATOM 0 HE2 MET A 35 4.214 -5.298 -10.116 1.00 0.00 H new ATOM 0 HE3 MET A 35 2.754 -4.281 -10.100 1.00 0.00 H new ATOM 500 N PHE A 36 8.465 -1.448 -5.998 1.00 0.00 N ATOM 501 CA PHE A 36 9.604 -0.556 -5.800 1.00 0.00 C ATOM 502 C PHE A 36 9.256 0.604 -4.864 1.00 0.00 C ATOM 503 O PHE A 36 9.300 1.769 -5.257 1.00 0.00 O ATOM 504 CB PHE A 36 10.086 -0.023 -7.149 1.00 0.00 C ATOM 505 CG PHE A 36 11.202 0.976 -7.040 1.00 0.00 C ATOM 506 CD1 PHE A 36 12.288 0.720 -6.225 1.00 0.00 C ATOM 507 CD2 PHE A 36 11.164 2.165 -7.748 1.00 0.00 C ATOM 508 CE1 PHE A 36 13.321 1.630 -6.115 1.00 0.00 C ATOM 509 CE2 PHE A 36 12.193 3.083 -7.643 1.00 0.00 C ATOM 510 CZ PHE A 36 13.274 2.814 -6.825 1.00 0.00 C ATOM 0 H PHE A 36 8.684 -2.438 -5.888 1.00 0.00 H new ATOM 0 HA PHE A 36 10.404 -1.129 -5.330 1.00 0.00 H new ATOM 0 HB2 PHE A 36 10.418 -0.860 -7.763 1.00 0.00 H new ATOM 0 HB3 PHE A 36 9.246 0.439 -7.668 1.00 0.00 H new ATOM 0 HD1 PHE A 36 12.330 -0.204 -5.667 1.00 0.00 H new ATOM 0 HD2 PHE A 36 10.322 2.378 -8.389 1.00 0.00 H new ATOM 0 HE1 PHE A 36 14.164 1.416 -5.475 1.00 0.00 H new ATOM 0 HE2 PHE A 36 12.152 4.008 -8.199 1.00 0.00 H new ATOM 0 HZ PHE A 36 14.080 3.528 -6.741 1.00 0.00 H new ATOM 520 N PHE A 37 8.924 0.272 -3.621 1.00 0.00 N ATOM 521 CA PHE A 37 8.585 1.275 -2.618 1.00 0.00 C ATOM 522 C PHE A 37 7.368 2.103 -3.027 1.00 0.00 C ATOM 523 O PHE A 37 7.169 3.212 -2.529 1.00 0.00 O ATOM 524 CB PHE A 37 9.787 2.187 -2.364 1.00 0.00 C ATOM 525 CG PHE A 37 10.869 1.531 -1.551 1.00 0.00 C ATOM 526 CD1 PHE A 37 11.409 0.317 -1.944 1.00 0.00 C ATOM 527 CD2 PHE A 37 11.342 2.127 -0.393 1.00 0.00 C ATOM 528 CE1 PHE A 37 12.399 -0.292 -1.197 1.00 0.00 C ATOM 529 CE2 PHE A 37 12.334 1.522 0.358 1.00 0.00 C ATOM 530 CZ PHE A 37 12.862 0.312 -0.046 1.00 0.00 C ATOM 0 H PHE A 37 8.882 -0.689 -3.283 1.00 0.00 H new ATOM 0 HA PHE A 37 8.327 0.750 -1.698 1.00 0.00 H new ATOM 0 HB2 PHE A 37 10.202 2.504 -3.321 1.00 0.00 H new ATOM 0 HB3 PHE A 37 9.450 3.086 -1.849 1.00 0.00 H new ATOM 0 HD1 PHE A 37 11.052 -0.159 -2.845 1.00 0.00 H new ATOM 0 HD2 PHE A 37 10.932 3.074 -0.073 1.00 0.00 H new ATOM 0 HE1 PHE A 37 12.810 -1.239 -1.513 1.00 0.00 H new ATOM 0 HE2 PHE A 37 12.695 1.996 1.259 1.00 0.00 H new ATOM 0 HZ PHE A 37 13.637 -0.162 0.538 1.00 0.00 H new ATOM 540 N LYS A 38 6.547 1.558 -3.920 1.00 0.00 N ATOM 541 CA LYS A 38 5.342 2.249 -4.371 1.00 0.00 C ATOM 542 C LYS A 38 4.099 1.460 -3.973 1.00 0.00 C ATOM 543 O LYS A 38 4.123 0.231 -3.930 1.00 0.00 O ATOM 544 CB LYS A 38 5.367 2.458 -5.886 1.00 0.00 C ATOM 545 CG LYS A 38 6.630 3.141 -6.388 1.00 0.00 C ATOM 546 CD LYS A 38 6.342 4.041 -7.582 1.00 0.00 C ATOM 547 CE LYS A 38 6.662 5.495 -7.276 1.00 0.00 C ATOM 548 NZ LYS A 38 5.642 6.419 -7.844 1.00 0.00 N ATOM 0 H LYS A 38 6.693 0.642 -4.345 1.00 0.00 H new ATOM 0 HA LYS A 38 5.312 3.226 -3.889 1.00 0.00 H new ATOM 0 HB2 LYS A 38 5.267 1.491 -6.379 1.00 0.00 H new ATOM 0 HB3 LYS A 38 4.502 3.055 -6.176 1.00 0.00 H new ATOM 0 HG2 LYS A 38 7.070 3.731 -5.584 1.00 0.00 H new ATOM 0 HG3 LYS A 38 7.365 2.387 -6.669 1.00 0.00 H new ATOM 0 HD2 LYS A 38 6.931 3.711 -8.438 1.00 0.00 H new ATOM 0 HD3 LYS A 38 5.293 3.950 -7.862 1.00 0.00 H new ATOM 0 HE2 LYS A 38 6.718 5.635 -6.196 1.00 0.00 H new ATOM 0 HE3 LYS A 38 7.643 5.744 -7.681 1.00 0.00 H new ATOM 0 HZ1 LYS A 38 5.896 7.401 -7.614 1.00 0.00 H new ATOM 0 HZ2 LYS A 38 5.606 6.304 -8.877 1.00 0.00 H new ATOM 0 HZ3 LYS A 38 4.710 6.199 -7.439 1.00 0.00 H new ATOM 562 N CYS A 39 3.018 2.170 -3.674 1.00 0.00 N ATOM 563 CA CYS A 39 1.772 1.525 -3.271 1.00 0.00 C ATOM 564 C CYS A 39 0.715 1.628 -4.365 1.00 0.00 C ATOM 565 O CYS A 39 0.038 2.646 -4.496 1.00 0.00 O ATOM 566 CB CYS A 39 1.247 2.156 -1.979 1.00 0.00 C ATOM 567 SG CYS A 39 -0.314 1.435 -1.374 1.00 0.00 S ATOM 0 H CYS A 39 2.978 3.189 -3.702 1.00 0.00 H new ATOM 0 HA CYS A 39 1.981 0.469 -3.100 1.00 0.00 H new ATOM 0 HB2 CYS A 39 2.006 2.053 -1.203 1.00 0.00 H new ATOM 0 HB3 CYS A 39 1.101 3.224 -2.143 1.00 0.00 H new ATOM 572 N LYS A 40 0.572 0.560 -5.143 1.00 0.00 N ATOM 573 CA LYS A 40 -0.413 0.528 -6.218 1.00 0.00 C ATOM 574 C LYS A 40 -1.584 -0.370 -5.839 1.00 0.00 C ATOM 575 O LYS A 40 -1.474 -1.192 -4.931 1.00 0.00 O ATOM 576 CB LYS A 40 0.228 0.035 -7.517 1.00 0.00 C ATOM 577 CG LYS A 40 -0.453 0.561 -8.770 1.00 0.00 C ATOM 578 CD LYS A 40 -0.421 2.080 -8.827 1.00 0.00 C ATOM 579 CE LYS A 40 -0.124 2.580 -10.231 1.00 0.00 C ATOM 580 NZ LYS A 40 -0.915 3.795 -10.567 1.00 0.00 N ATOM 0 H LYS A 40 1.124 -0.293 -5.050 1.00 0.00 H new ATOM 0 HA LYS A 40 -0.784 1.541 -6.374 1.00 0.00 H new ATOM 0 HB2 LYS A 40 1.276 0.333 -7.531 1.00 0.00 H new ATOM 0 HB3 LYS A 40 0.206 -1.055 -7.532 1.00 0.00 H new ATOM 0 HG2 LYS A 40 0.040 0.153 -9.652 1.00 0.00 H new ATOM 0 HG3 LYS A 40 -1.487 0.217 -8.795 1.00 0.00 H new ATOM 0 HD2 LYS A 40 -1.380 2.478 -8.494 1.00 0.00 H new ATOM 0 HD3 LYS A 40 0.336 2.455 -8.139 1.00 0.00 H new ATOM 0 HE2 LYS A 40 0.939 2.803 -10.319 1.00 0.00 H new ATOM 0 HE3 LYS A 40 -0.345 1.792 -10.951 1.00 0.00 H new ATOM 0 HZ1 LYS A 40 -0.683 4.104 -11.533 1.00 0.00 H new ATOM 0 HZ2 LYS A 40 -1.930 3.576 -10.508 1.00 0.00 H new ATOM 0 HZ3 LYS A 40 -0.685 4.555 -9.896 1.00 0.00 H new ATOM 594 N CYS A 41 -2.705 -0.207 -6.530 1.00 0.00 N ATOM 595 CA CYS A 41 -3.890 -1.000 -6.256 1.00 0.00 C ATOM 596 C CYS A 41 -3.926 -2.249 -7.128 1.00 0.00 C ATOM 597 O CYS A 41 -2.971 -2.550 -7.843 1.00 0.00 O ATOM 598 CB CYS A 41 -5.140 -0.162 -6.502 1.00 0.00 C ATOM 599 SG CYS A 41 -5.660 0.843 -5.074 1.00 0.00 S ATOM 0 H CYS A 41 -2.816 0.469 -7.285 1.00 0.00 H new ATOM 0 HA CYS A 41 -3.859 -1.312 -5.212 1.00 0.00 H new ATOM 0 HB2 CYS A 41 -4.960 0.498 -7.350 1.00 0.00 H new ATOM 0 HB3 CYS A 41 -5.959 -0.825 -6.783 1.00 0.00 H new ATOM 604 N ALA A 42 -5.038 -2.972 -7.061 1.00 0.00 N ATOM 605 CA ALA A 42 -5.209 -4.191 -7.841 1.00 0.00 C ATOM 606 C ALA A 42 -6.269 -4.008 -8.922 1.00 0.00 C ATOM 607 O ALA A 42 -6.370 -4.884 -9.805 1.00 0.00 O ATOM 608 CB ALA A 42 -5.575 -5.353 -6.931 1.00 0.00 C ATOM 609 OXT ALA A 42 -6.990 -2.988 -8.875 1.00 1.00 O ATOM 0 H ALA A 42 -5.836 -2.734 -6.473 1.00 0.00 H new ATOM 0 HA ALA A 42 -4.262 -4.414 -8.333 1.00 0.00 H new ATOM 0 HB1 ALA A 42 -5.700 -6.257 -7.527 1.00 0.00 H new ATOM 0 HB2 ALA A 42 -4.781 -5.507 -6.200 1.00 0.00 H new ATOM 0 HB3 ALA A 42 -6.507 -5.129 -6.412 1.00 0.00 H new TER 615 ALA A 42