USER MOD reduce.3.24.130724 H: found=0, std=0, add=203, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 203 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 Single : A 1 ASP N :NH3+ -162:sc= 1.12 (180deg=0.632) USER MOD Single : A 5 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 8 SER OG : rot -160:sc= -0.853 USER MOD Single : A 12 THR OG1 : rot 180:sc= 0.0987 USER MOD Single : A 13 ASN : amide:sc= -0.168 K(o=-0.17,f=-1.9!) USER MOD Single : A 20 TYR OH : rot 95:sc= 0.666 USER MOD Single : A 27 LYS NZ :NH3+ 151:sc= 0.0573 (180deg=-1.05!) USER MOD ----------------------------------------------------------------- ATOM 1 N ASP A 1 3.526 -6.769 11.107 1.00 1.00 N ATOM 2 CA ASP A 1 3.956 -7.787 10.112 1.00 1.00 C ATOM 3 C ASP A 1 3.042 -7.785 8.891 1.00 1.00 C ATOM 4 O ASP A 1 3.510 -7.841 7.753 1.00 1.00 O ATOM 5 CB ASP A 1 3.940 -9.162 10.783 1.00 1.00 C ATOM 6 CG ASP A 1 2.553 -9.567 11.244 1.00 1.00 C ATOM 7 OD1 ASP A 1 1.839 -8.708 11.804 1.00 1.00 O ATOM 8 OD2 ASP A 1 2.180 -10.742 11.045 1.00 1.00 O ATOM 0 H1 ASP A 1 4.308 -6.575 11.765 1.00 1.00 H new ATOM 0 H2 ASP A 1 3.262 -5.892 10.614 1.00 1.00 H new ATOM 0 H3 ASP A 1 2.707 -7.127 11.639 1.00 1.00 H new ATOM 0 HA ASP A 1 4.963 -7.549 9.768 1.00 1.00 H new ATOM 0 HB2 ASP A 1 4.320 -9.908 10.085 1.00 1.00 H new ATOM 0 HB3 ASP A 1 4.616 -9.153 11.638 1.00 1.00 H new ATOM 15 N ASP A 2 1.737 -7.721 9.134 1.00 1.00 N ATOM 16 CA ASP A 2 0.758 -7.712 8.057 1.00 1.00 C ATOM 17 C ASP A 2 0.883 -6.441 7.221 1.00 1.00 C ATOM 18 O ASP A 2 0.785 -6.485 5.995 1.00 1.00 O ATOM 19 CB ASP A 2 -0.655 -7.831 8.633 1.00 1.00 C ATOM 20 CG ASP A 2 -1.732 -7.726 7.570 1.00 1.00 C ATOM 21 OD1 ASP A 2 -1.409 -7.906 6.378 1.00 1.00 O ATOM 22 OD2 ASP A 2 -2.899 -7.463 7.932 1.00 1.00 O ATOM 0 H ASP A 2 1.334 -7.675 10.070 1.00 1.00 H new ATOM 0 HA ASP A 2 0.951 -8.566 7.408 1.00 1.00 H new ATOM 0 HB2 ASP A 2 -0.753 -8.785 9.150 1.00 1.00 H new ATOM 0 HB3 ASP A 2 -0.807 -7.049 9.377 1.00 1.00 H new ATOM 27 N CYS A 3 1.099 -5.313 7.901 1.00 1.00 N ATOM 28 CA CYS A 3 1.243 -4.006 7.250 1.00 1.00 C ATOM 29 C CYS A 3 0.228 -3.799 6.131 1.00 1.00 C ATOM 30 O CYS A 3 -0.622 -4.652 5.876 1.00 1.00 O ATOM 31 CB CYS A 3 2.656 -3.818 6.706 1.00 1.00 C ATOM 32 SG CYS A 3 3.231 -5.149 5.602 1.00 1.00 S ATOM 0 H CYS A 3 1.179 -5.278 8.917 1.00 1.00 H new ATOM 0 HA CYS A 3 1.050 -3.256 8.017 1.00 1.00 H new ATOM 0 HB2 CYS A 3 2.700 -2.872 6.166 1.00 1.00 H new ATOM 0 HB3 CYS A 3 3.346 -3.738 7.546 1.00 1.00 H new ATOM 37 N GLY A 4 0.306 -2.638 5.483 1.00 1.00 N ATOM 38 CA GLY A 4 -0.605 -2.314 4.425 1.00 1.00 C ATOM 39 C GLY A 4 -0.824 -3.452 3.444 1.00 1.00 C ATOM 40 O GLY A 4 -0.120 -4.461 3.481 1.00 1.00 O ATOM 0 H GLY A 4 0.997 -1.915 5.684 1.00 1.00 H new ATOM 0 HA2 GLY A 4 -1.564 -2.028 4.857 1.00 1.00 H new ATOM 0 HA3 GLY A 4 -0.227 -1.446 3.884 1.00 1.00 H new ATOM 44 N LYS A 5 -1.798 -3.281 2.559 1.00 1.00 N ATOM 45 CA LYS A 5 -2.111 -4.290 1.552 1.00 1.00 C ATOM 46 C LYS A 5 -2.460 -3.641 0.219 1.00 1.00 C ATOM 47 O LYS A 5 -2.660 -2.435 0.141 1.00 1.00 O ATOM 48 CB LYS A 5 -3.269 -5.168 2.014 1.00 1.00 C ATOM 49 CG LYS A 5 -3.121 -5.669 3.433 1.00 1.00 C ATOM 50 CD LYS A 5 -3.542 -7.124 3.564 1.00 1.00 C ATOM 51 CE LYS A 5 -2.522 -8.058 2.933 1.00 1.00 C ATOM 52 NZ LYS A 5 -3.089 -9.412 2.681 1.00 1.00 N ATOM 0 H LYS A 5 -2.388 -2.450 2.517 1.00 1.00 H new ATOM 0 HA LYS A 5 -1.225 -4.910 1.417 1.00 1.00 H new ATOM 0 HB2 LYS A 5 -4.197 -4.603 1.932 1.00 1.00 H new ATOM 0 HB3 LYS A 5 -3.356 -6.023 1.343 1.00 1.00 H new ATOM 0 HG2 LYS A 5 -2.084 -5.561 3.751 1.00 1.00 H new ATOM 0 HG3 LYS A 5 -3.725 -5.054 4.101 1.00 1.00 H new ATOM 0 HD2 LYS A 5 -3.664 -7.375 4.618 1.00 1.00 H new ATOM 0 HD3 LYS A 5 -4.512 -7.268 3.088 1.00 1.00 H new ATOM 0 HE2 LYS A 5 -2.171 -7.631 1.994 1.00 1.00 H new ATOM 0 HE3 LYS A 5 -1.655 -8.144 3.588 1.00 1.00 H new ATOM 0 HZ1 LYS A 5 -2.362 -10.018 2.250 1.00 1.00 H new ATOM 0 HZ2 LYS A 5 -3.401 -9.831 3.581 1.00 1.00 H new ATOM 0 HZ3 LYS A 5 -3.901 -9.334 2.036 1.00 1.00 H new ATOM 66 N LEU A 6 -2.534 -4.453 -0.828 1.00 1.00 N ATOM 67 CA LEU A 6 -2.856 -3.957 -2.167 1.00 1.00 C ATOM 68 C LEU A 6 -4.080 -3.040 -2.151 1.00 1.00 C ATOM 69 O LEU A 6 -5.210 -3.504 -1.993 1.00 1.00 O ATOM 70 CB LEU A 6 -3.096 -5.132 -3.120 1.00 1.00 C ATOM 71 CG LEU A 6 -2.309 -5.074 -4.430 1.00 1.00 C ATOM 72 CD1 LEU A 6 -2.686 -6.239 -5.331 1.00 1.00 C ATOM 73 CD2 LEU A 6 -2.551 -3.750 -5.139 1.00 1.00 C ATOM 0 H LEU A 6 -2.376 -5.459 -0.779 1.00 1.00 H new ATOM 0 HA LEU A 6 -2.005 -3.372 -2.517 1.00 1.00 H new ATOM 0 HB2 LEU A 6 -2.843 -6.057 -2.602 1.00 1.00 H new ATOM 0 HB3 LEU A 6 -4.159 -5.179 -3.354 1.00 1.00 H new ATOM 0 HG LEU A 6 -1.247 -5.150 -4.197 1.00 1.00 H new ATOM 0 HD11 LEU A 6 -2.116 -6.181 -6.258 1.00 1.00 H new ATOM 0 HD12 LEU A 6 -2.461 -7.178 -4.825 1.00 1.00 H new ATOM 0 HD13 LEU A 6 -3.751 -6.195 -5.557 1.00 1.00 H new ATOM 0 HD21 LEU A 6 -1.983 -3.726 -6.069 1.00 1.00 H new ATOM 0 HD22 LEU A 6 -3.613 -3.644 -5.359 1.00 1.00 H new ATOM 0 HD23 LEU A 6 -2.230 -2.930 -4.497 1.00 1.00 H new ATOM 85 N PHE A 7 -3.849 -1.735 -2.321 1.00 1.00 N ATOM 86 CA PHE A 7 -4.944 -0.751 -2.332 1.00 1.00 C ATOM 87 C PHE A 7 -5.517 -0.517 -0.934 1.00 1.00 C ATOM 88 O PHE A 7 -6.425 0.295 -0.761 1.00 1.00 O ATOM 89 CB PHE A 7 -6.062 -1.210 -3.273 1.00 1.00 C ATOM 90 CG PHE A 7 -5.563 -1.739 -4.588 1.00 1.00 C ATOM 91 CD1 PHE A 7 -4.596 -1.052 -5.304 1.00 1.00 C ATOM 92 CD2 PHE A 7 -6.063 -2.923 -5.107 1.00 1.00 C ATOM 93 CE1 PHE A 7 -4.136 -1.536 -6.514 1.00 1.00 C ATOM 94 CE2 PHE A 7 -5.607 -3.412 -6.317 1.00 1.00 C ATOM 95 CZ PHE A 7 -4.642 -2.718 -7.021 1.00 1.00 C ATOM 0 H PHE A 7 -2.921 -1.334 -2.452 1.00 1.00 H new ATOM 0 HA PHE A 7 -4.527 0.191 -2.687 1.00 1.00 H new ATOM 0 HB2 PHE A 7 -6.647 -1.985 -2.778 1.00 1.00 H new ATOM 0 HB3 PHE A 7 -6.735 -0.373 -3.459 1.00 1.00 H new ATOM 0 HD1 PHE A 7 -4.197 -0.128 -4.912 1.00 1.00 H new ATOM 0 HD2 PHE A 7 -6.817 -3.470 -4.560 1.00 1.00 H new ATOM 0 HE1 PHE A 7 -3.382 -0.991 -7.063 1.00 1.00 H new ATOM 0 HE2 PHE A 7 -6.005 -4.335 -6.711 1.00 1.00 H new ATOM 0 HZ PHE A 7 -4.284 -3.098 -7.966 1.00 1.00 H new ATOM 105 N SER A 8 -4.993 -1.228 0.059 1.00 1.00 N ATOM 106 CA SER A 8 -5.469 -1.085 1.429 1.00 1.00 C ATOM 107 C SER A 8 -5.052 0.248 2.027 1.00 1.00 C ATOM 108 O SER A 8 -4.213 0.300 2.927 1.00 1.00 O ATOM 109 CB SER A 8 -4.951 -2.235 2.287 1.00 1.00 C ATOM 110 OG SER A 8 -5.914 -3.269 2.394 1.00 1.00 O ATOM 0 H SER A 8 -4.241 -1.907 -0.059 1.00 1.00 H new ATOM 0 HA SER A 8 -6.558 -1.114 1.410 1.00 1.00 H new ATOM 0 HB2 SER A 8 -4.034 -2.632 1.852 1.00 1.00 H new ATOM 0 HB3 SER A 8 -4.698 -1.866 3.281 1.00 1.00 H new ATOM 0 HG SER A 8 -5.710 -3.827 3.174 1.00 1.00 H new ATOM 116 N GLY A 9 -5.659 1.319 1.527 1.00 1.00 N ATOM 117 CA GLY A 9 -5.365 2.662 2.016 1.00 1.00 C ATOM 118 C GLY A 9 -3.943 2.822 2.521 1.00 1.00 C ATOM 119 O GLY A 9 -3.010 2.233 1.978 1.00 1.00 O ATOM 0 H GLY A 9 -6.357 1.284 0.784 1.00 1.00 H new ATOM 0 HA2 GLY A 9 -5.541 3.379 1.214 1.00 1.00 H new ATOM 0 HA3 GLY A 9 -6.058 2.907 2.821 1.00 1.00 H new ATOM 123 N CYS A 10 -3.790 3.616 3.569 1.00 1.00 N ATOM 124 CA CYS A 10 -2.488 3.856 4.171 1.00 1.00 C ATOM 125 C CYS A 10 -2.622 4.094 5.673 1.00 1.00 C ATOM 126 O CYS A 10 -2.644 5.236 6.133 1.00 1.00 O ATOM 127 CB CYS A 10 -1.801 5.049 3.503 1.00 1.00 C ATOM 128 SG CYS A 10 -0.780 4.605 2.060 1.00 1.00 S ATOM 0 H CYS A 10 -4.559 4.109 4.024 1.00 1.00 H new ATOM 0 HA CYS A 10 -1.873 2.969 4.017 1.00 1.00 H new ATOM 0 HB2 CYS A 10 -2.561 5.765 3.191 1.00 1.00 H new ATOM 0 HB3 CYS A 10 -1.173 5.552 4.238 1.00 1.00 H new ATOM 133 N ASP A 11 -2.720 3.004 6.431 1.00 1.00 N ATOM 134 CA ASP A 11 -2.862 3.083 7.883 1.00 1.00 C ATOM 135 C ASP A 11 -1.575 3.569 8.546 1.00 1.00 C ATOM 136 O ASP A 11 -0.559 3.774 7.882 1.00 1.00 O ATOM 137 CB ASP A 11 -3.254 1.718 8.450 1.00 1.00 C ATOM 138 CG ASP A 11 -4.448 1.116 7.735 1.00 1.00 C ATOM 139 OD1 ASP A 11 -5.486 1.803 7.631 1.00 1.00 O ATOM 140 OD2 ASP A 11 -4.344 -0.042 7.278 1.00 1.00 O ATOM 0 H ASP A 11 -2.704 2.053 6.062 1.00 1.00 H new ATOM 0 HA ASP A 11 -3.648 3.806 8.100 1.00 1.00 H new ATOM 0 HB2 ASP A 11 -2.406 1.038 8.371 1.00 1.00 H new ATOM 0 HB3 ASP A 11 -3.483 1.820 9.511 1.00 1.00 H new ATOM 145 N THR A 12 -1.633 3.753 9.863 1.00 1.00 N ATOM 146 CA THR A 12 -0.482 4.217 10.629 1.00 1.00 C ATOM 147 C THR A 12 0.601 3.145 10.713 1.00 1.00 C ATOM 148 O THR A 12 1.549 3.142 9.929 1.00 1.00 O ATOM 149 CB THR A 12 -0.918 4.644 12.034 1.00 1.00 C ATOM 150 OG1 THR A 12 -2.147 4.033 12.385 1.00 1.00 O ATOM 151 CG2 THR A 12 -1.093 6.141 12.177 1.00 1.00 C ATOM 0 H THR A 12 -2.469 3.587 10.423 1.00 1.00 H new ATOM 0 HA THR A 12 -0.059 5.078 10.110 1.00 1.00 H new ATOM 0 HB THR A 12 -0.114 4.323 12.696 1.00 1.00 H new ATOM 0 HG1 THR A 12 -2.408 4.317 13.286 1.00 1.00 H new ATOM 0 HG21 THR A 12 -1.402 6.376 13.196 1.00 1.00 H new ATOM 0 HG22 THR A 12 -0.148 6.640 11.961 1.00 1.00 H new ATOM 0 HG23 THR A 12 -1.854 6.487 11.478 1.00 1.00 H new ATOM 159 N ASN A 13 0.452 2.242 11.673 1.00 1.00 N ATOM 160 CA ASN A 13 1.414 1.161 11.873 1.00 1.00 C ATOM 161 C ASN A 13 1.609 0.367 10.589 1.00 1.00 C ATOM 162 O ASN A 13 2.721 0.260 10.073 1.00 1.00 O ATOM 163 CB ASN A 13 0.945 0.234 12.996 1.00 1.00 C ATOM 164 CG ASN A 13 2.096 -0.493 13.664 1.00 1.00 C ATOM 165 OD1 ASN A 13 3.248 -0.068 13.577 1.00 1.00 O ATOM 166 ND2 ASN A 13 1.788 -1.596 14.337 1.00 1.00 N ATOM 0 H ASN A 13 -0.329 2.235 12.329 1.00 1.00 H new ATOM 0 HA ASN A 13 2.370 1.603 12.154 1.00 1.00 H new ATOM 0 HB2 ASN A 13 0.405 0.816 13.742 1.00 1.00 H new ATOM 0 HB3 ASN A 13 0.243 -0.496 12.592 1.00 1.00 H new ATOM 0 HD21 ASN A 13 2.520 -2.127 14.808 1.00 1.00 H new ATOM 0 HD22 ASN A 13 0.819 -1.912 14.383 1.00 1.00 H new ATOM 173 N ALA A 14 0.513 -0.174 10.068 1.00 1.00 N ATOM 174 CA ALA A 14 0.540 -0.945 8.832 1.00 1.00 C ATOM 175 C ALA A 14 0.777 -0.041 7.625 1.00 1.00 C ATOM 176 O ALA A 14 0.269 -0.310 6.532 1.00 1.00 O ATOM 177 CB ALA A 14 -0.757 -1.723 8.666 1.00 1.00 C ATOM 0 H ALA A 14 -0.413 -0.091 10.488 1.00 1.00 H new ATOM 0 HA ALA A 14 1.368 -1.651 8.892 1.00 1.00 H new ATOM 0 HB1 ALA A 14 -0.722 -2.294 7.738 1.00 1.00 H new ATOM 0 HB2 ALA A 14 -0.883 -2.405 9.507 1.00 1.00 H new ATOM 0 HB3 ALA A 14 -1.596 -1.028 8.633 1.00 1.00 H new ATOM 183 N ASP A 15 1.544 1.031 7.848 1.00 1.00 N ATOM 184 CA ASP A 15 1.871 2.039 6.826 1.00 1.00 C ATOM 185 C ASP A 15 2.143 1.464 5.431 1.00 1.00 C ATOM 186 O ASP A 15 2.328 2.228 4.484 1.00 1.00 O ATOM 187 CB ASP A 15 3.082 2.855 7.279 1.00 1.00 C ATOM 188 CG ASP A 15 2.969 4.318 6.898 1.00 1.00 C ATOM 189 OD1 ASP A 15 2.914 4.614 5.686 1.00 1.00 O ATOM 190 OD2 ASP A 15 2.934 5.168 7.813 1.00 1.00 O ATOM 0 H ASP A 15 1.963 1.229 8.757 1.00 1.00 H new ATOM 0 HA ASP A 15 0.983 2.664 6.730 1.00 1.00 H new ATOM 0 HB2 ASP A 15 3.189 2.771 8.361 1.00 1.00 H new ATOM 0 HB3 ASP A 15 3.985 2.436 6.836 1.00 1.00 H new ATOM 195 N CYS A 16 2.156 0.138 5.301 1.00 1.00 N ATOM 196 CA CYS A 16 2.383 -0.530 4.020 1.00 1.00 C ATOM 197 C CYS A 16 3.844 -0.854 3.816 1.00 1.00 C ATOM 198 O CYS A 16 4.660 0.005 3.483 1.00 1.00 O ATOM 199 CB CYS A 16 1.858 0.293 2.851 1.00 1.00 C ATOM 200 SG CYS A 16 0.859 -0.647 1.658 1.00 1.00 S ATOM 0 H CYS A 16 2.010 -0.503 6.080 1.00 1.00 H new ATOM 0 HA CYS A 16 1.824 -1.465 4.052 1.00 1.00 H new ATOM 0 HB2 CYS A 16 1.257 1.114 3.242 1.00 1.00 H new ATOM 0 HB3 CYS A 16 2.704 0.738 2.327 1.00 1.00 H new ATOM 205 N CYS A 17 4.147 -2.116 4.021 1.00 1.00 N ATOM 206 CA CYS A 17 5.511 -2.628 3.869 1.00 1.00 C ATOM 207 C CYS A 17 6.156 -2.122 2.578 1.00 1.00 C ATOM 208 O CYS A 17 5.481 -1.578 1.705 1.00 1.00 O ATOM 209 CB CYS A 17 5.511 -4.157 3.881 1.00 1.00 C ATOM 210 SG CYS A 17 5.241 -4.885 5.527 1.00 1.00 S ATOM 0 H CYS A 17 3.465 -2.823 4.297 1.00 1.00 H new ATOM 0 HA CYS A 17 6.097 -2.260 4.712 1.00 1.00 H new ATOM 0 HB2 CYS A 17 4.735 -4.515 3.205 1.00 1.00 H new ATOM 0 HB3 CYS A 17 6.464 -4.513 3.490 1.00 1.00 H new ATOM 215 N GLU A 18 7.471 -2.297 2.473 1.00 1.00 N ATOM 216 CA GLU A 18 8.216 -1.851 1.301 1.00 1.00 C ATOM 217 C GLU A 18 7.898 -2.697 0.065 1.00 1.00 C ATOM 218 O GLU A 18 8.211 -3.887 0.012 1.00 1.00 O ATOM 219 CB GLU A 18 9.724 -1.872 1.589 1.00 1.00 C ATOM 220 CG GLU A 18 10.359 -3.255 1.517 1.00 1.00 C ATOM 221 CD GLU A 18 9.611 -4.289 2.335 1.00 1.00 C ATOM 222 OE1 GLU A 18 9.216 -3.971 3.477 1.00 1.00 O ATOM 223 OE2 GLU A 18 9.419 -5.417 1.834 1.00 1.00 O ATOM 0 H GLU A 18 8.043 -2.746 3.188 1.00 1.00 H new ATOM 0 HA GLU A 18 7.907 -0.828 1.085 1.00 1.00 H new ATOM 0 HB2 GLU A 18 10.227 -1.217 0.877 1.00 1.00 H new ATOM 0 HB3 GLU A 18 9.898 -1.457 2.582 1.00 1.00 H new ATOM 0 HG2 GLU A 18 10.396 -3.579 0.477 1.00 1.00 H new ATOM 0 HG3 GLU A 18 11.389 -3.196 1.869 1.00 1.00 H new ATOM 230 N GLY A 19 7.278 -2.067 -0.929 1.00 1.00 N ATOM 231 CA GLY A 19 6.928 -2.756 -2.158 1.00 1.00 C ATOM 232 C GLY A 19 5.908 -1.976 -2.957 1.00 1.00 C ATOM 233 O GLY A 19 6.094 -1.713 -4.145 1.00 1.00 O ATOM 0 H GLY A 19 7.010 -1.083 -0.904 1.00 1.00 H new ATOM 0 HA2 GLY A 19 7.824 -2.908 -2.759 1.00 1.00 H new ATOM 0 HA3 GLY A 19 6.530 -3.743 -1.923 1.00 1.00 H new ATOM 237 N TYR A 20 4.829 -1.603 -2.286 1.00 1.00 N ATOM 238 CA TYR A 20 3.754 -0.843 -2.891 1.00 1.00 C ATOM 239 C TYR A 20 3.784 0.609 -2.420 1.00 1.00 C ATOM 240 O TYR A 20 4.288 0.911 -1.339 1.00 1.00 O ATOM 241 CB TYR A 20 2.405 -1.484 -2.558 1.00 1.00 C ATOM 242 CG TYR A 20 2.401 -2.372 -1.328 1.00 1.00 C ATOM 243 CD1 TYR A 20 2.993 -1.971 -0.139 1.00 1.00 C ATOM 244 CD2 TYR A 20 1.803 -3.626 -1.371 1.00 1.00 C ATOM 245 CE1 TYR A 20 2.989 -2.793 0.973 1.00 1.00 C ATOM 246 CE2 TYR A 20 1.794 -4.452 -0.264 1.00 1.00 C ATOM 247 CZ TYR A 20 2.389 -4.031 0.905 1.00 1.00 C ATOM 248 OH TYR A 20 2.384 -4.851 2.010 1.00 1.00 O ATOM 0 H TYR A 20 4.677 -1.822 -1.301 1.00 1.00 H new ATOM 0 HA TYR A 20 3.891 -0.852 -3.972 1.00 1.00 H new ATOM 0 HB2 TYR A 20 1.669 -0.692 -2.418 1.00 1.00 H new ATOM 0 HB3 TYR A 20 2.079 -2.074 -3.414 1.00 1.00 H new ATOM 0 HD1 TYR A 20 3.465 -1.001 -0.081 1.00 1.00 H new ATOM 0 HD2 TYR A 20 1.337 -3.960 -2.286 1.00 1.00 H new ATOM 0 HE1 TYR A 20 3.454 -2.466 1.891 1.00 1.00 H new ATOM 0 HE2 TYR A 20 1.323 -5.423 -0.315 1.00 1.00 H new ATOM 0 HH TYR A 20 1.549 -4.725 2.507 1.00 1.00 H new ATOM 258 N VAL A 21 3.246 1.504 -3.243 1.00 1.00 N ATOM 259 CA VAL A 21 3.216 2.926 -2.917 1.00 1.00 C ATOM 260 C VAL A 21 2.236 3.215 -1.786 1.00 1.00 C ATOM 261 O VAL A 21 1.619 2.302 -1.238 1.00 1.00 O ATOM 262 CB VAL A 21 2.828 3.770 -4.145 1.00 1.00 C ATOM 263 CG1 VAL A 21 3.864 3.616 -5.247 1.00 1.00 C ATOM 264 CG2 VAL A 21 1.444 3.381 -4.646 1.00 1.00 C ATOM 0 H VAL A 21 2.824 1.269 -4.142 1.00 1.00 H new ATOM 0 HA VAL A 21 4.222 3.198 -2.596 1.00 1.00 H new ATOM 0 HB VAL A 21 2.800 4.818 -3.848 1.00 1.00 H new ATOM 0 HG11 VAL A 21 3.573 4.220 -6.107 1.00 1.00 H new ATOM 0 HG12 VAL A 21 4.836 3.949 -4.882 1.00 1.00 H new ATOM 0 HG13 VAL A 21 3.927 2.569 -5.543 1.00 1.00 H new ATOM 0 HG21 VAL A 21 1.187 3.988 -5.514 1.00 1.00 H new ATOM 0 HG22 VAL A 21 1.441 2.328 -4.926 1.00 1.00 H new ATOM 0 HG23 VAL A 21 0.711 3.548 -3.857 1.00 1.00 H new ATOM 274 N CYS A 22 2.095 4.493 -1.440 1.00 1.00 N ATOM 275 CA CYS A 22 1.185 4.894 -0.372 1.00 1.00 C ATOM 276 C CYS A 22 0.323 6.076 -0.798 1.00 1.00 C ATOM 277 O CYS A 22 -0.147 6.854 0.032 1.00 1.00 O ATOM 278 CB CYS A 22 1.973 5.230 0.899 1.00 1.00 C ATOM 279 SG CYS A 22 0.948 5.630 2.357 1.00 1.00 S ATOM 0 H CYS A 22 2.597 5.264 -1.881 1.00 1.00 H new ATOM 0 HA CYS A 22 0.520 4.057 -0.160 1.00 1.00 H new ATOM 0 HB2 CYS A 22 2.615 4.384 1.145 1.00 1.00 H new ATOM 0 HB3 CYS A 22 2.627 6.076 0.690 1.00 1.00 H new ATOM 284 N ARG A 23 0.106 6.192 -2.098 1.00 1.00 N ATOM 285 CA ARG A 23 -0.718 7.263 -2.641 1.00 1.00 C ATOM 286 C ARG A 23 -2.188 7.029 -2.281 1.00 1.00 C ATOM 287 O ARG A 23 -2.496 6.661 -1.147 1.00 1.00 O ATOM 288 CB ARG A 23 -0.526 7.361 -4.152 1.00 1.00 C ATOM 289 CG ARG A 23 0.933 7.449 -4.564 1.00 1.00 C ATOM 290 CD ARG A 23 1.278 6.381 -5.578 1.00 1.00 C ATOM 291 NE ARG A 23 1.158 6.873 -6.947 1.00 1.00 N ATOM 292 CZ ARG A 23 1.654 6.244 -8.010 1.00 1.00 C ATOM 293 NH1 ARG A 23 2.308 5.099 -7.868 1.00 1.00 N ATOM 294 NH2 ARG A 23 1.497 6.764 -9.220 1.00 1.00 N ATOM 0 H ARG A 23 0.489 5.557 -2.799 1.00 1.00 H new ATOM 0 HA ARG A 23 -0.409 8.211 -2.201 1.00 1.00 H new ATOM 0 HB2 ARG A 23 -0.979 6.491 -4.627 1.00 1.00 H new ATOM 0 HB3 ARG A 23 -1.055 8.239 -4.523 1.00 1.00 H new ATOM 0 HG2 ARG A 23 1.136 8.434 -4.985 1.00 1.00 H new ATOM 0 HG3 ARG A 23 1.569 7.340 -3.686 1.00 1.00 H new ATOM 0 HD2 ARG A 23 2.296 6.032 -5.405 1.00 1.00 H new ATOM 0 HD3 ARG A 23 0.619 5.524 -5.441 1.00 1.00 H new ATOM 0 HE ARG A 23 0.664 7.752 -7.098 1.00 1.00 H new ATOM 0 HH11 ARG A 23 2.433 4.695 -6.940 1.00 1.00 H new ATOM 0 HH12 ARG A 23 2.685 4.622 -8.687 1.00 1.00 H new ATOM 0 HH21 ARG A 23 0.997 7.645 -9.335 1.00 1.00 H new ATOM 0 HH22 ARG A 23 1.877 6.283 -10.035 1.00 1.00 H new ATOM 308 N LEU A 24 -3.096 7.223 -3.239 1.00 1.00 N ATOM 309 CA LEU A 24 -4.517 7.005 -2.989 1.00 1.00 C ATOM 310 C LEU A 24 -4.754 5.593 -2.457 1.00 1.00 C ATOM 311 O LEU A 24 -5.733 5.337 -1.756 1.00 1.00 O ATOM 312 CB LEU A 24 -5.323 7.225 -4.270 1.00 1.00 C ATOM 313 CG LEU A 24 -5.249 8.639 -4.848 1.00 1.00 C ATOM 314 CD1 LEU A 24 -5.359 8.603 -6.364 1.00 1.00 C ATOM 315 CD2 LEU A 24 -6.341 9.515 -4.252 1.00 1.00 C ATOM 0 H LEU A 24 -2.873 7.528 -4.186 1.00 1.00 H new ATOM 0 HA LEU A 24 -4.848 7.722 -2.238 1.00 1.00 H new ATOM 0 HB2 LEU A 24 -4.974 6.521 -5.026 1.00 1.00 H new ATOM 0 HB3 LEU A 24 -6.367 6.985 -4.070 1.00 1.00 H new ATOM 0 HG LEU A 24 -4.282 9.069 -4.586 1.00 1.00 H new ATOM 0 HD11 LEU A 24 -5.304 9.618 -6.757 1.00 1.00 H new ATOM 0 HD12 LEU A 24 -4.541 8.011 -6.774 1.00 1.00 H new ATOM 0 HD13 LEU A 24 -6.311 8.154 -6.649 1.00 1.00 H new ATOM 0 HD21 LEU A 24 -6.274 10.518 -4.674 1.00 1.00 H new ATOM 0 HD22 LEU A 24 -7.317 9.088 -4.484 1.00 1.00 H new ATOM 0 HD23 LEU A 24 -6.216 9.567 -3.171 1.00 1.00 H new ATOM 327 N TRP A 25 -3.842 4.683 -2.792 1.00 1.00 N ATOM 328 CA TRP A 25 -3.934 3.297 -2.349 1.00 1.00 C ATOM 329 C TRP A 25 -2.560 2.700 -2.134 1.00 1.00 C ATOM 330 O TRP A 25 -1.538 3.295 -2.474 1.00 1.00 O ATOM 331 CB TRP A 25 -4.652 2.416 -3.378 1.00 1.00 C ATOM 332 CG TRP A 25 -4.643 2.959 -4.775 1.00 1.00 C ATOM 333 CD1 TRP A 25 -3.579 2.965 -5.628 1.00 1.00 C ATOM 334 CD2 TRP A 25 -5.732 3.559 -5.485 1.00 1.00 C ATOM 335 NE1 TRP A 25 -3.935 3.521 -6.829 1.00 1.00 N ATOM 336 CE2 TRP A 25 -5.253 3.900 -6.767 1.00 1.00 C ATOM 337 CE3 TRP A 25 -7.063 3.841 -5.167 1.00 1.00 C ATOM 338 CZ2 TRP A 25 -6.060 4.507 -7.726 1.00 1.00 C ATOM 339 CZ3 TRP A 25 -7.862 4.444 -6.120 1.00 1.00 C ATOM 340 CH2 TRP A 25 -7.359 4.771 -7.385 1.00 1.00 C ATOM 0 H TRP A 25 -3.027 4.884 -3.372 1.00 1.00 H new ATOM 0 HA TRP A 25 -4.497 3.318 -1.416 1.00 1.00 H new ATOM 0 HB2 TRP A 25 -4.186 1.430 -3.382 1.00 1.00 H new ATOM 0 HB3 TRP A 25 -5.686 2.279 -3.062 1.00 1.00 H new ATOM 0 HD1 TRP A 25 -2.596 2.586 -5.391 1.00 1.00 H new ATOM 0 HE1 TRP A 25 -3.322 3.635 -7.636 1.00 1.00 H new ATOM 0 HE3 TRP A 25 -7.460 3.592 -4.194 1.00 1.00 H new ATOM 0 HZ2 TRP A 25 -5.675 4.760 -8.703 1.00 1.00 H new ATOM 0 HZ3 TRP A 25 -8.892 4.667 -5.885 1.00 1.00 H new ATOM 0 HH2 TRP A 25 -8.010 5.242 -8.107 1.00 1.00 H new ATOM 351 N CYS A 26 -2.564 1.487 -1.614 1.00 1.00 N ATOM 352 CA CYS A 26 -1.348 0.744 -1.397 1.00 1.00 C ATOM 353 C CYS A 26 -1.071 -0.091 -2.640 1.00 1.00 C ATOM 354 O CYS A 26 -1.038 -1.321 -2.592 1.00 1.00 O ATOM 355 CB CYS A 26 -1.493 -0.140 -0.169 1.00 1.00 C ATOM 356 SG CYS A 26 -0.743 0.550 1.337 1.00 1.00 S ATOM 0 H CYS A 26 -3.411 0.994 -1.332 1.00 1.00 H new ATOM 0 HA CYS A 26 -0.513 1.422 -1.222 1.00 1.00 H new ATOM 0 HB2 CYS A 26 -2.553 -0.317 0.014 1.00 1.00 H new ATOM 0 HB3 CYS A 26 -1.039 -1.109 -0.377 1.00 1.00 H new ATOM 361 N LYS A 27 -0.935 0.610 -3.759 1.00 1.00 N ATOM 362 CA LYS A 27 -0.701 -0.003 -5.062 1.00 1.00 C ATOM 363 C LYS A 27 0.712 -0.569 -5.179 1.00 1.00 C ATOM 364 O LYS A 27 1.667 0.001 -4.654 1.00 1.00 O ATOM 365 CB LYS A 27 -0.976 1.029 -6.167 1.00 1.00 C ATOM 366 CG LYS A 27 -0.200 0.813 -7.458 1.00 1.00 C ATOM 367 CD LYS A 27 0.953 1.795 -7.581 1.00 1.00 C ATOM 368 CE LYS A 27 1.453 1.893 -9.012 1.00 1.00 C ATOM 369 NZ LYS A 27 0.338 2.084 -9.982 1.00 1.00 N ATOM 0 H LYS A 27 -0.984 1.628 -3.789 1.00 1.00 H new ATOM 0 HA LYS A 27 -1.385 -0.844 -5.176 1.00 1.00 H new ATOM 0 HB2 LYS A 27 -2.042 1.019 -6.396 1.00 1.00 H new ATOM 0 HB3 LYS A 27 -0.742 2.022 -5.782 1.00 1.00 H new ATOM 0 HG2 LYS A 27 0.184 -0.207 -7.488 1.00 1.00 H new ATOM 0 HG3 LYS A 27 -0.870 0.927 -8.311 1.00 1.00 H new ATOM 0 HD2 LYS A 27 0.632 2.779 -7.239 1.00 1.00 H new ATOM 0 HD3 LYS A 27 1.769 1.482 -6.930 1.00 1.00 H new ATOM 0 HE2 LYS A 27 2.152 2.725 -9.095 1.00 1.00 H new ATOM 0 HE3 LYS A 27 2.003 0.987 -9.266 1.00 1.00 H new ATOM 0 HZ1 LYS A 27 0.683 2.615 -10.807 1.00 1.00 H new ATOM 0 HZ2 LYS A 27 -0.016 1.156 -10.291 1.00 1.00 H new ATOM 0 HZ3 LYS A 27 -0.432 2.614 -9.526 1.00 1.00 H new ATOM 383 N LEU A 28 0.834 -1.680 -5.897 1.00 1.00 N ATOM 384 CA LEU A 28 2.125 -2.318 -6.117 1.00 1.00 C ATOM 385 C LEU A 28 2.994 -1.481 -7.043 1.00 1.00 C ATOM 386 O LEU A 28 2.510 -0.617 -7.773 1.00 1.00 O ATOM 387 CB LEU A 28 1.931 -3.720 -6.702 1.00 1.00 C ATOM 388 CG LEU A 28 2.323 -4.869 -5.771 1.00 1.00 C ATOM 389 CD1 LEU A 28 1.127 -5.317 -4.945 1.00 1.00 C ATOM 390 CD2 LEU A 28 2.888 -6.034 -6.570 1.00 1.00 C ATOM 0 H LEU A 28 0.049 -2.159 -6.339 1.00 1.00 H new ATOM 0 HA LEU A 28 2.631 -2.401 -5.155 1.00 1.00 H new ATOM 0 HB2 LEU A 28 0.884 -3.839 -6.981 1.00 1.00 H new ATOM 0 HB3 LEU A 28 2.516 -3.799 -7.618 1.00 1.00 H new ATOM 0 HG LEU A 28 3.096 -4.513 -5.090 1.00 1.00 H new ATOM 0 HD11 LEU A 28 1.424 -6.135 -4.289 1.00 1.00 H new ATOM 0 HD12 LEU A 28 0.766 -4.482 -4.344 1.00 1.00 H new ATOM 0 HD13 LEU A 28 0.332 -5.656 -5.610 1.00 1.00 H new ATOM 0 HD21 LEU A 28 3.161 -6.842 -5.891 1.00 1.00 H new ATOM 0 HD22 LEU A 28 2.137 -6.390 -7.275 1.00 1.00 H new ATOM 0 HD23 LEU A 28 3.771 -5.705 -7.117 1.00 1.00 H new ATOM 402 N ASP A 29 4.283 -1.750 -6.996 1.00 1.00 N ATOM 403 CA ASP A 29 5.252 -1.038 -7.820 1.00 1.00 C ATOM 404 C ASP A 29 5.072 -1.389 -9.293 1.00 1.00 C ATOM 405 O ASP A 29 5.897 -2.089 -9.881 1.00 1.00 O ATOM 406 CB ASP A 29 6.676 -1.371 -7.372 1.00 1.00 C ATOM 407 CG ASP A 29 7.643 -0.230 -7.621 1.00 1.00 C ATOM 408 OD1 ASP A 29 7.378 0.584 -8.530 1.00 1.00 O ATOM 409 OD2 ASP A 29 8.664 -0.150 -6.906 1.00 1.00 O ATOM 0 H ASP A 29 4.691 -2.463 -6.391 1.00 1.00 H new ATOM 0 HA ASP A 29 5.083 0.032 -7.697 1.00 1.00 H new ATOM 0 HB2 ASP A 29 6.672 -1.615 -6.310 1.00 1.00 H new ATOM 0 HB3 ASP A 29 7.022 -2.259 -7.901 1.00 1.00 H new ATOM 414 N TRP A 30 3.985 -0.898 -9.883 1.00 1.00 N ATOM 415 CA TRP A 30 3.685 -1.155 -11.291 1.00 1.00 C ATOM 416 C TRP A 30 4.925 -0.968 -12.164 1.00 1.00 C ATOM 417 O TRP A 30 5.574 -1.983 -12.494 1.00 1.00 O ATOM 418 CB TRP A 30 2.566 -0.226 -11.773 1.00 1.00 C ATOM 419 CG TRP A 30 1.277 -0.937 -12.051 1.00 1.00 C ATOM 420 CD1 TRP A 30 0.816 -1.343 -13.269 1.00 1.00 C ATOM 421 CD2 TRP A 30 0.281 -1.324 -11.094 1.00 1.00 C ATOM 422 NE1 TRP A 30 -0.404 -1.959 -13.130 1.00 1.00 N ATOM 423 CE2 TRP A 30 -0.753 -1.961 -11.806 1.00 1.00 C ATOM 424 CE3 TRP A 30 0.163 -1.197 -9.706 1.00 1.00 C ATOM 425 CZ2 TRP A 30 -1.888 -2.468 -11.178 1.00 1.00 C ATOM 426 CZ3 TRP A 30 -0.965 -1.701 -9.085 1.00 1.00 C ATOM 427 CH2 TRP A 30 -1.977 -2.329 -9.821 1.00 1.00 C ATOM 428 OXT TRP A 30 5.235 0.192 -12.509 1.00 1.00 O ATOM 0 H TRP A 30 3.294 -0.318 -9.407 1.00 1.00 H new ATOM 0 HA TRP A 30 3.357 -2.191 -11.379 1.00 1.00 H new ATOM 0 HB2 TRP A 30 2.393 0.542 -11.020 1.00 1.00 H new ATOM 0 HB3 TRP A 30 2.893 0.284 -12.679 1.00 1.00 H new ATOM 0 HD1 TRP A 30 1.334 -1.201 -14.206 1.00 1.00 H new ATOM 0 HE1 TRP A 30 -0.960 -2.351 -13.890 1.00 1.00 H new ATOM 0 HE3 TRP A 30 0.939 -0.714 -9.130 1.00 1.00 H new ATOM 0 HZ2 TRP A 30 -2.670 -2.954 -11.743 1.00 1.00 H new ATOM 0 HZ3 TRP A 30 -1.067 -1.609 -8.014 1.00 1.00 H new ATOM 0 HH2 TRP A 30 -2.846 -2.711 -9.306 1.00 1.00 H new TER 439 TRP A 30