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+ -160:sc= 0 (180deg=-0.304) USER MOD Single : A 5 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 8 SER OG : rot -110:sc= -0.893 USER MOD Single : A 12 THR OG1 : rot 180:sc= -0.234 USER MOD Single : A 13 ASN : amide:sc= -0.0907 K(o=-0.091,f=-2.1!) USER MOD Single : A 20 TYR OH : rot 89:sc= 1.26 USER MOD Single : A 27 LYS NZ :NH3+ 159:sc= -0.371 (180deg=-1.42!) USER MOD ----------------------------------------------------------------- ATOM 1 N ASP A 1 3.347 -5.962 11.115 1.00 1.00 N ATOM 2 CA ASP A 1 3.653 -7.236 10.413 1.00 1.00 C ATOM 3 C ASP A 1 2.858 -7.355 9.117 1.00 1.00 C ATOM 4 O ASP A 1 3.429 -7.362 8.026 1.00 1.00 O ATOM 5 CB ASP A 1 3.316 -8.400 11.347 1.00 1.00 C ATOM 6 CG ASP A 1 3.947 -8.243 12.717 1.00 1.00 C ATOM 7 OD1 ASP A 1 5.097 -7.759 12.789 1.00 1.00 O ATOM 8 OD2 ASP A 1 3.292 -8.604 13.717 1.00 1.00 O ATOM 0 H1 ASP A 1 4.113 -5.741 11.784 1.00 1.00 H new ATOM 0 H2 ASP A 1 3.263 -5.194 10.419 1.00 1.00 H new ATOM 0 H3 ASP A 1 2.451 -6.058 11.634 1.00 1.00 H new ATOM 0 HA ASP A 1 4.711 -7.256 10.153 1.00 1.00 H new ATOM 0 HB2 ASP A 1 2.234 -8.474 11.455 1.00 1.00 H new ATOM 0 HB3 ASP A 1 3.656 -9.333 10.898 1.00 1.00 H new ATOM 15 N ASP A 2 1.538 -7.450 9.244 1.00 1.00 N ATOM 16 CA ASP A 2 0.663 -7.571 8.084 1.00 1.00 C ATOM 17 C ASP A 2 0.871 -6.408 7.117 1.00 1.00 C ATOM 18 O ASP A 2 0.737 -6.571 5.904 1.00 1.00 O ATOM 19 CB ASP A 2 -0.798 -7.628 8.534 1.00 1.00 C ATOM 20 CG ASP A 2 -1.277 -6.319 9.132 1.00 1.00 C ATOM 21 OD1 ASP A 2 -0.934 -6.040 10.300 1.00 1.00 O ATOM 22 OD2 ASP A 2 -1.993 -5.572 8.432 1.00 1.00 O ATOM 0 H ASP A 2 1.051 -7.445 10.140 1.00 1.00 H new ATOM 0 HA ASP A 2 0.913 -8.495 7.562 1.00 1.00 H new ATOM 0 HB2 ASP A 2 -1.427 -7.885 7.682 1.00 1.00 H new ATOM 0 HB3 ASP A 2 -0.917 -8.424 9.269 1.00 1.00 H new ATOM 27 N CYS A 3 1.199 -5.238 7.671 1.00 1.00 N ATOM 28 CA CYS A 3 1.434 -4.020 6.886 1.00 1.00 C ATOM 29 C CYS A 3 0.395 -3.818 5.788 1.00 1.00 C ATOM 30 O CYS A 3 -0.455 -4.673 5.546 1.00 1.00 O ATOM 31 CB CYS A 3 2.835 -4.011 6.281 1.00 1.00 C ATOM 32 SG CYS A 3 3.319 -5.548 5.428 1.00 1.00 S ATOM 0 H CYS A 3 1.310 -5.107 8.676 1.00 1.00 H new ATOM 0 HA CYS A 3 1.342 -3.189 7.585 1.00 1.00 H new ATOM 0 HB2 CYS A 3 2.903 -3.184 5.574 1.00 1.00 H new ATOM 0 HB3 CYS A 3 3.555 -3.812 7.074 1.00 1.00 H new ATOM 37 N GLY A 4 0.457 -2.651 5.148 1.00 1.00 N ATOM 38 CA GLY A 4 -0.473 -2.314 4.107 1.00 1.00 C ATOM 39 C GLY A 4 -0.770 -3.459 3.158 1.00 1.00 C ATOM 40 O GLY A 4 -0.084 -4.481 3.165 1.00 1.00 O ATOM 0 H GLY A 4 1.151 -1.929 5.344 1.00 1.00 H new ATOM 0 HA2 GLY A 4 -1.406 -1.979 4.560 1.00 1.00 H new ATOM 0 HA3 GLY A 4 -0.076 -1.475 3.536 1.00 1.00 H new ATOM 44 N LYS A 5 -1.790 -3.275 2.332 1.00 1.00 N ATOM 45 CA LYS A 5 -2.183 -4.287 1.360 1.00 1.00 C ATOM 46 C LYS A 5 -2.594 -3.648 0.041 1.00 1.00 C ATOM 47 O LYS A 5 -2.751 -2.434 -0.050 1.00 1.00 O ATOM 48 CB LYS A 5 -3.330 -5.140 1.894 1.00 1.00 C ATOM 49 CG LYS A 5 -3.188 -5.515 3.347 1.00 1.00 C ATOM 50 CD LYS A 5 -4.517 -5.945 3.948 1.00 1.00 C ATOM 51 CE LYS A 5 -5.032 -7.222 3.303 1.00 1.00 C ATOM 52 NZ LYS A 5 -5.734 -8.095 4.283 1.00 1.00 N ATOM 0 H LYS A 5 -2.363 -2.431 2.315 1.00 1.00 H new ATOM 0 HA LYS A 5 -1.317 -4.926 1.187 1.00 1.00 H new ATOM 0 HB2 LYS A 5 -4.266 -4.598 1.759 1.00 1.00 H new ATOM 0 HB3 LYS A 5 -3.400 -6.051 1.299 1.00 1.00 H new ATOM 0 HG2 LYS A 5 -2.465 -6.325 3.445 1.00 1.00 H new ATOM 0 HG3 LYS A 5 -2.794 -4.666 3.905 1.00 1.00 H new ATOM 0 HD2 LYS A 5 -4.400 -6.099 5.021 1.00 1.00 H new ATOM 0 HD3 LYS A 5 -5.251 -5.149 3.819 1.00 1.00 H new ATOM 0 HE2 LYS A 5 -5.712 -6.969 2.490 1.00 1.00 H new ATOM 0 HE3 LYS A 5 -4.198 -7.768 2.863 1.00 1.00 H new ATOM 0 HZ1 LYS A 5 -6.070 -8.955 3.804 1.00 1.00 H new ATOM 0 HZ2 LYS A 5 -5.078 -8.358 5.046 1.00 1.00 H new ATOM 0 HZ3 LYS A 5 -6.545 -7.583 4.685 1.00 1.00 H new ATOM 66 N LEU A 6 -2.769 -4.479 -0.978 1.00 1.00 N ATOM 67 CA LEU A 6 -3.160 -4.007 -2.305 1.00 1.00 C ATOM 68 C LEU A 6 -4.291 -2.981 -2.235 1.00 1.00 C ATOM 69 O LEU A 6 -5.459 -3.344 -2.094 1.00 1.00 O ATOM 70 CB LEU A 6 -3.588 -5.195 -3.172 1.00 1.00 C ATOM 71 CG LEU A 6 -2.540 -5.692 -4.170 1.00 1.00 C ATOM 72 CD1 LEU A 6 -2.576 -4.855 -5.439 1.00 1.00 C ATOM 73 CD2 LEU A 6 -1.148 -5.669 -3.553 1.00 1.00 C ATOM 0 H LEU A 6 -2.646 -5.489 -0.913 1.00 1.00 H new ATOM 0 HA LEU A 6 -2.295 -3.515 -2.751 1.00 1.00 H new ATOM 0 HB2 LEU A 6 -3.861 -6.022 -2.516 1.00 1.00 H new ATOM 0 HB3 LEU A 6 -4.486 -4.916 -3.723 1.00 1.00 H new ATOM 0 HG LEU A 6 -2.778 -6.724 -4.428 1.00 1.00 H new ATOM 0 HD11 LEU A 6 -1.824 -5.222 -6.138 1.00 1.00 H new ATOM 0 HD12 LEU A 6 -3.563 -4.929 -5.896 1.00 1.00 H new ATOM 0 HD13 LEU A 6 -2.366 -3.814 -5.194 1.00 1.00 H new ATOM 0 HD21 LEU A 6 -0.421 -6.027 -4.282 1.00 1.00 H new ATOM 0 HD22 LEU A 6 -0.897 -4.650 -3.260 1.00 1.00 H new ATOM 0 HD23 LEU A 6 -1.129 -6.314 -2.675 1.00 1.00 H new ATOM 85 N PHE A 7 -3.941 -1.696 -2.345 1.00 1.00 N ATOM 86 CA PHE A 7 -4.947 -0.624 -2.304 1.00 1.00 C ATOM 87 C PHE A 7 -5.524 -0.431 -0.901 1.00 1.00 C ATOM 88 O PHE A 7 -6.426 0.383 -0.706 1.00 1.00 O ATOM 89 CB PHE A 7 -6.084 -0.925 -3.286 1.00 1.00 C ATOM 90 CG PHE A 7 -5.609 -1.425 -4.621 1.00 1.00 C ATOM 91 CD1 PHE A 7 -4.713 -0.683 -5.375 1.00 1.00 C ATOM 92 CD2 PHE A 7 -6.058 -2.637 -5.121 1.00 1.00 C ATOM 93 CE1 PHE A 7 -4.275 -1.141 -6.603 1.00 1.00 C ATOM 94 CE2 PHE A 7 -5.623 -3.099 -6.349 1.00 1.00 C ATOM 95 CZ PHE A 7 -4.730 -2.350 -7.091 1.00 1.00 C ATOM 0 H PHE A 7 -2.981 -1.372 -2.462 1.00 1.00 H new ATOM 0 HA PHE A 7 -4.444 0.299 -2.591 1.00 1.00 H new ATOM 0 HB2 PHE A 7 -6.747 -1.668 -2.844 1.00 1.00 H new ATOM 0 HB3 PHE A 7 -6.673 -0.020 -3.435 1.00 1.00 H new ATOM 0 HD1 PHE A 7 -4.353 0.263 -4.999 1.00 1.00 H new ATOM 0 HD2 PHE A 7 -6.755 -3.227 -4.545 1.00 1.00 H new ATOM 0 HE1 PHE A 7 -3.577 -0.554 -7.181 1.00 1.00 H new ATOM 0 HE2 PHE A 7 -5.981 -4.045 -6.728 1.00 1.00 H new ATOM 0 HZ PHE A 7 -4.389 -2.709 -8.051 1.00 1.00 H new ATOM 105 N SER A 8 -5.009 -1.178 0.071 1.00 1.00 N ATOM 106 CA SER A 8 -5.491 -1.074 1.444 1.00 1.00 C ATOM 107 C SER A 8 -5.072 0.243 2.079 1.00 1.00 C ATOM 108 O SER A 8 -4.279 0.269 3.021 1.00 1.00 O ATOM 109 CB SER A 8 -4.983 -2.251 2.274 1.00 1.00 C ATOM 110 OG SER A 8 -5.961 -3.273 2.363 1.00 1.00 O ATOM 0 H SER A 8 -4.262 -1.859 -0.066 1.00 1.00 H new ATOM 0 HA SER A 8 -6.580 -1.102 1.421 1.00 1.00 H new ATOM 0 HB2 SER A 8 -4.074 -2.651 1.825 1.00 1.00 H new ATOM 0 HB3 SER A 8 -4.719 -1.908 3.274 1.00 1.00 H new ATOM 0 HG SER A 8 -6.308 -3.315 3.278 1.00 1.00 H new ATOM 116 N GLY A 9 -5.633 1.328 1.558 1.00 1.00 N ATOM 117 CA GLY A 9 -5.348 2.668 2.064 1.00 1.00 C ATOM 118 C GLY A 9 -3.962 2.819 2.667 1.00 1.00 C ATOM 119 O GLY A 9 -3.004 2.187 2.223 1.00 1.00 O ATOM 0 H GLY A 9 -6.292 1.306 0.780 1.00 1.00 H new ATOM 0 HA2 GLY A 9 -5.459 3.384 1.250 1.00 1.00 H new ATOM 0 HA3 GLY A 9 -6.091 2.926 2.818 1.00 1.00 H new ATOM 123 N CYS A 10 -3.869 3.664 3.687 1.00 1.00 N ATOM 124 CA CYS A 10 -2.614 3.915 4.375 1.00 1.00 C ATOM 125 C CYS A 10 -2.828 3.929 5.889 1.00 1.00 C ATOM 126 O CYS A 10 -2.839 4.988 6.516 1.00 1.00 O ATOM 127 CB CYS A 10 -2.010 5.244 3.913 1.00 1.00 C ATOM 128 SG CYS A 10 -0.189 5.251 3.819 1.00 1.00 S ATOM 0 H CYS A 10 -4.660 4.191 4.057 1.00 1.00 H new ATOM 0 HA CYS A 10 -1.919 3.112 4.130 1.00 1.00 H new ATOM 0 HB2 CYS A 10 -2.413 5.491 2.931 1.00 1.00 H new ATOM 0 HB3 CYS A 10 -2.330 6.031 4.596 1.00 1.00 H new ATOM 133 N ASP A 11 -3.011 2.743 6.464 1.00 1.00 N ATOM 134 CA ASP A 11 -3.241 2.604 7.900 1.00 1.00 C ATOM 135 C ASP A 11 -2.106 3.223 8.716 1.00 1.00 C ATOM 136 O ASP A 11 -1.298 3.988 8.193 1.00 1.00 O ATOM 137 CB ASP A 11 -3.403 1.126 8.265 1.00 1.00 C ATOM 138 CG ASP A 11 -4.514 0.897 9.270 1.00 1.00 C ATOM 139 OD1 ASP A 11 -4.873 1.854 9.988 1.00 1.00 O ATOM 140 OD2 ASP A 11 -5.026 -0.240 9.340 1.00 1.00 O ATOM 0 H ASP A 11 -3.004 1.860 5.954 1.00 1.00 H new ATOM 0 HA ASP A 11 -4.158 3.141 8.143 1.00 1.00 H new ATOM 0 HB2 ASP A 11 -3.610 0.552 7.362 1.00 1.00 H new ATOM 0 HB3 ASP A 11 -2.465 0.750 8.673 1.00 1.00 H new ATOM 145 N THR A 12 -2.059 2.885 10.004 1.00 1.00 N ATOM 146 CA THR A 12 -1.032 3.401 10.905 1.00 1.00 C ATOM 147 C THR A 12 0.364 2.960 10.452 1.00 1.00 C ATOM 148 O THR A 12 0.640 2.909 9.255 1.00 1.00 O ATOM 149 CB THR A 12 -1.314 2.934 12.336 1.00 1.00 C ATOM 150 OG1 THR A 12 -0.976 1.567 12.493 1.00 1.00 O ATOM 151 CG2 THR A 12 -2.762 3.098 12.746 1.00 1.00 C ATOM 0 H THR A 12 -2.725 2.252 10.448 1.00 1.00 H new ATOM 0 HA THR A 12 -1.059 4.490 10.880 1.00 1.00 H new ATOM 0 HB THR A 12 -0.699 3.570 12.973 1.00 1.00 H new ATOM 0 HG1 THR A 12 -1.162 1.288 13.414 1.00 1.00 H new ATOM 0 HG21 THR A 12 -2.892 2.748 13.770 1.00 1.00 H new ATOM 0 HG22 THR A 12 -3.041 4.150 12.684 1.00 1.00 H new ATOM 0 HG23 THR A 12 -3.397 2.514 12.080 1.00 1.00 H new ATOM 159 N ASN A 13 1.246 2.643 11.409 1.00 1.00 N ATOM 160 CA ASN A 13 2.608 2.210 11.092 1.00 1.00 C ATOM 161 C ASN A 13 2.614 1.233 9.921 1.00 1.00 C ATOM 162 O ASN A 13 3.477 1.298 9.046 1.00 1.00 O ATOM 163 CB ASN A 13 3.256 1.561 12.316 1.00 1.00 C ATOM 164 CG ASN A 13 4.769 1.647 12.284 1.00 1.00 C ATOM 165 OD1 ASN A 13 5.342 2.429 11.526 1.00 1.00 O ATOM 166 ND2 ASN A 13 5.426 0.840 13.109 1.00 1.00 N ATOM 0 H ASN A 13 1.039 2.679 12.407 1.00 1.00 H new ATOM 0 HA ASN A 13 3.184 3.091 10.807 1.00 1.00 H new ATOM 0 HB2 ASN A 13 2.886 2.046 13.219 1.00 1.00 H new ATOM 0 HB3 ASN A 13 2.956 0.515 12.371 1.00 1.00 H new ATOM 0 HD21 ASN A 13 6.446 0.853 13.131 1.00 1.00 H new ATOM 0 HD22 ASN A 13 4.911 0.207 13.721 1.00 1.00 H new ATOM 173 N ALA A 14 1.633 0.337 9.908 1.00 1.00 N ATOM 174 CA ALA A 14 1.498 -0.650 8.843 1.00 1.00 C ATOM 175 C ALA A 14 1.051 -0.004 7.528 1.00 1.00 C ATOM 176 O ALA A 14 0.472 -0.675 6.666 1.00 1.00 O ATOM 177 CB ALA A 14 0.513 -1.730 9.263 1.00 1.00 C ATOM 0 H ALA A 14 0.914 0.274 10.629 1.00 1.00 H new ATOM 0 HA ALA A 14 2.476 -1.099 8.672 1.00 1.00 H new ATOM 0 HB1 ALA A 14 0.416 -2.465 8.464 1.00 1.00 H new ATOM 0 HB2 ALA A 14 0.875 -2.222 10.166 1.00 1.00 H new ATOM 0 HB3 ALA A 14 -0.459 -1.279 9.461 1.00 1.00 H new ATOM 183 N ASP A 15 1.318 1.299 7.382 1.00 1.00 N ATOM 184 CA ASP A 15 0.935 2.054 6.195 1.00 1.00 C ATOM 185 C ASP A 15 1.112 1.236 4.924 1.00 1.00 C ATOM 186 O ASP A 15 0.196 1.143 4.107 1.00 1.00 O ATOM 187 CB ASP A 15 1.777 3.327 6.104 1.00 1.00 C ATOM 188 CG ASP A 15 1.278 4.428 7.019 1.00 1.00 C ATOM 189 OD1 ASP A 15 0.265 5.073 6.676 1.00 1.00 O ATOM 190 OD2 ASP A 15 1.905 4.651 8.076 1.00 1.00 O ATOM 0 H ASP A 15 1.805 1.854 8.085 1.00 1.00 H new ATOM 0 HA ASP A 15 -0.121 2.307 6.287 1.00 1.00 H new ATOM 0 HB2 ASP A 15 2.811 3.092 6.356 1.00 1.00 H new ATOM 0 HB3 ASP A 15 1.774 3.687 5.075 1.00 1.00 H new ATOM 195 N CYS A 16 2.284 0.639 4.759 1.00 1.00 N ATOM 196 CA CYS A 16 2.549 -0.170 3.581 1.00 1.00 C ATOM 197 C CYS A 16 3.958 -0.735 3.591 1.00 1.00 C ATOM 198 O CYS A 16 4.943 -0.001 3.654 1.00 1.00 O ATOM 199 CB CYS A 16 2.327 0.647 2.315 1.00 1.00 C ATOM 200 SG CYS A 16 1.327 -0.199 1.053 1.00 1.00 S ATOM 0 H CYS A 16 3.059 0.699 5.420 1.00 1.00 H new ATOM 0 HA CYS A 16 1.852 -1.008 3.597 1.00 1.00 H new ATOM 0 HB2 CYS A 16 1.840 1.585 2.581 1.00 1.00 H new ATOM 0 HB3 CYS A 16 3.296 0.902 1.885 1.00 1.00 H new ATOM 205 N CYS A 17 4.031 -2.052 3.523 1.00 1.00 N ATOM 206 CA CYS A 17 5.311 -2.758 3.517 1.00 1.00 C ATOM 207 C CYS A 17 6.228 -2.237 2.411 1.00 1.00 C ATOM 208 O CYS A 17 5.808 -1.464 1.550 1.00 1.00 O ATOM 209 CB CYS A 17 5.096 -4.262 3.342 1.00 1.00 C ATOM 210 SG CYS A 17 5.245 -5.216 4.886 1.00 1.00 S ATOM 0 H CYS A 17 3.216 -2.663 3.471 1.00 1.00 H new ATOM 0 HA CYS A 17 5.791 -2.574 4.478 1.00 1.00 H new ATOM 0 HB2 CYS A 17 4.106 -4.430 2.917 1.00 1.00 H new ATOM 0 HB3 CYS A 17 5.821 -4.641 2.621 1.00 1.00 H new ATOM 215 N GLU A 18 7.485 -2.664 2.456 1.00 1.00 N ATOM 216 CA GLU A 18 8.485 -2.249 1.479 1.00 1.00 C ATOM 217 C GLU A 18 8.238 -2.860 0.096 1.00 1.00 C ATOM 218 O GLU A 18 9.090 -3.575 -0.433 1.00 1.00 O ATOM 219 CB GLU A 18 9.883 -2.626 1.974 1.00 1.00 C ATOM 220 CG GLU A 18 10.124 -4.126 2.038 1.00 1.00 C ATOM 221 CD GLU A 18 10.202 -4.644 3.461 1.00 1.00 C ATOM 222 OE1 GLU A 18 11.117 -4.219 4.198 1.00 1.00 O ATOM 223 OE2 GLU A 18 9.349 -5.474 3.839 1.00 1.00 O ATOM 0 H GLU A 18 7.838 -3.304 3.167 1.00 1.00 H new ATOM 0 HA GLU A 18 8.407 -1.167 1.373 1.00 1.00 H new ATOM 0 HB2 GLU A 18 10.626 -2.175 1.316 1.00 1.00 H new ATOM 0 HB3 GLU A 18 10.035 -2.200 2.966 1.00 1.00 H new ATOM 0 HG2 GLU A 18 9.321 -4.642 1.511 1.00 1.00 H new ATOM 0 HG3 GLU A 18 11.052 -4.364 1.517 1.00 1.00 H new ATOM 230 N GLY A 19 7.083 -2.568 -0.494 1.00 1.00 N ATOM 231 CA GLY A 19 6.773 -3.090 -1.812 1.00 1.00 C ATOM 232 C GLY A 19 5.848 -2.166 -2.572 1.00 1.00 C ATOM 233 O GLY A 19 6.240 -1.553 -3.565 1.00 1.00 O ATOM 0 H GLY A 19 6.357 -1.980 -0.084 1.00 1.00 H new ATOM 0 HA2 GLY A 19 7.696 -3.227 -2.376 1.00 1.00 H new ATOM 0 HA3 GLY A 19 6.309 -4.072 -1.716 1.00 1.00 H new ATOM 237 N TYR A 20 4.621 -2.062 -2.088 1.00 1.00 N ATOM 238 CA TYR A 20 3.620 -1.202 -2.698 1.00 1.00 C ATOM 239 C TYR A 20 3.665 0.197 -2.088 1.00 1.00 C ATOM 240 O TYR A 20 4.074 0.371 -0.940 1.00 1.00 O ATOM 241 CB TYR A 20 2.214 -1.802 -2.554 1.00 1.00 C ATOM 242 CG TYR A 20 2.040 -2.821 -1.440 1.00 1.00 C ATOM 243 CD1 TYR A 20 2.605 -2.635 -0.185 1.00 1.00 C ATOM 244 CD2 TYR A 20 1.299 -3.977 -1.657 1.00 1.00 C ATOM 245 CE1 TYR A 20 2.438 -3.569 0.819 1.00 1.00 C ATOM 246 CE2 TYR A 20 1.128 -4.915 -0.657 1.00 1.00 C ATOM 247 CZ TYR A 20 1.699 -4.706 0.579 1.00 1.00 C ATOM 248 OH TYR A 20 1.531 -5.638 1.577 1.00 1.00 O ATOM 0 H TYR A 20 4.292 -2.568 -1.266 1.00 1.00 H new ATOM 0 HA TYR A 20 3.850 -1.125 -3.761 1.00 1.00 H new ATOM 0 HB2 TYR A 20 1.507 -0.988 -2.390 1.00 1.00 H new ATOM 0 HB3 TYR A 20 1.943 -2.274 -3.498 1.00 1.00 H new ATOM 0 HD1 TYR A 20 3.185 -1.745 0.009 1.00 1.00 H new ATOM 0 HD2 TYR A 20 0.849 -4.145 -2.624 1.00 1.00 H new ATOM 0 HE1 TYR A 20 2.885 -3.408 1.789 1.00 1.00 H new ATOM 0 HE2 TYR A 20 0.549 -5.808 -0.844 1.00 1.00 H new ATOM 0 HH TYR A 20 0.732 -5.417 2.100 1.00 1.00 H new ATOM 258 N VAL A 21 3.244 1.191 -2.865 1.00 1.00 N ATOM 259 CA VAL A 21 3.239 2.577 -2.404 1.00 1.00 C ATOM 260 C VAL A 21 2.118 2.805 -1.397 1.00 1.00 C ATOM 261 O VAL A 21 1.485 1.854 -0.947 1.00 1.00 O ATOM 262 CB VAL A 21 3.073 3.557 -3.582 1.00 1.00 C ATOM 263 CG1 VAL A 21 4.228 3.413 -4.562 1.00 1.00 C ATOM 264 CG2 VAL A 21 1.741 3.332 -4.283 1.00 1.00 C ATOM 0 H VAL A 21 2.902 1.063 -3.817 1.00 1.00 H new ATOM 0 HA VAL A 21 4.200 2.764 -1.924 1.00 1.00 H new ATOM 0 HB VAL A 21 3.083 4.573 -3.188 1.00 1.00 H new ATOM 0 HG11 VAL A 21 4.094 4.112 -5.387 1.00 1.00 H new ATOM 0 HG12 VAL A 21 5.167 3.629 -4.052 1.00 1.00 H new ATOM 0 HG13 VAL A 21 4.251 2.395 -4.950 1.00 1.00 H new ATOM 0 HG21 VAL A 21 1.643 4.033 -5.112 1.00 1.00 H new ATOM 0 HG22 VAL A 21 1.698 2.312 -4.664 1.00 1.00 H new ATOM 0 HG23 VAL A 21 0.927 3.489 -3.576 1.00 1.00 H new ATOM 274 N CYS A 22 1.868 4.064 -1.045 1.00 1.00 N ATOM 275 CA CYS A 22 0.809 4.380 -0.093 1.00 1.00 C ATOM 276 C CYS A 22 0.116 5.688 -0.442 1.00 1.00 C ATOM 277 O CYS A 22 -0.400 6.384 0.433 1.00 1.00 O ATOM 278 CB CYS A 22 1.356 4.436 1.334 1.00 1.00 C ATOM 279 SG CYS A 22 0.245 3.703 2.580 1.00 1.00 S ATOM 0 H CYS A 22 2.378 4.873 -1.400 1.00 1.00 H new ATOM 0 HA CYS A 22 0.071 3.580 -0.153 1.00 1.00 H new ATOM 0 HB2 CYS A 22 2.314 3.917 1.366 1.00 1.00 H new ATOM 0 HB3 CYS A 22 1.547 5.476 1.599 1.00 1.00 H new ATOM 284 N ARG A 23 0.087 6.004 -1.727 1.00 1.00 N ATOM 285 CA ARG A 23 -0.566 7.215 -2.200 1.00 1.00 C ATOM 286 C ARG A 23 -2.083 7.071 -2.051 1.00 1.00 C ATOM 287 O ARG A 23 -2.572 6.815 -0.950 1.00 1.00 O ATOM 288 CB ARG A 23 -0.167 7.484 -3.649 1.00 1.00 C ATOM 289 CG ARG A 23 1.336 7.504 -3.854 1.00 1.00 C ATOM 290 CD ARG A 23 1.768 6.483 -4.888 1.00 1.00 C ATOM 291 NE ARG A 23 1.824 7.060 -6.227 1.00 1.00 N ATOM 292 CZ ARG A 23 2.433 6.482 -7.261 1.00 1.00 C ATOM 293 NH1 ARG A 23 3.043 5.313 -7.112 1.00 1.00 N ATOM 294 NH2 ARG A 23 2.433 7.076 -8.446 1.00 1.00 N ATOM 0 H ARG A 23 0.509 5.437 -2.463 1.00 1.00 H new ATOM 0 HA ARG A 23 -0.247 8.068 -1.601 1.00 1.00 H new ATOM 0 HB2 ARG A 23 -0.606 6.719 -4.289 1.00 1.00 H new ATOM 0 HB3 ARG A 23 -0.584 8.441 -3.964 1.00 1.00 H new ATOM 0 HG2 ARG A 23 1.648 8.499 -4.171 1.00 1.00 H new ATOM 0 HG3 ARG A 23 1.836 7.299 -2.908 1.00 1.00 H new ATOM 0 HD2 ARG A 23 2.748 6.087 -4.621 1.00 1.00 H new ATOM 0 HD3 ARG A 23 1.073 5.643 -4.883 1.00 1.00 H new ATOM 0 HE ARG A 23 1.369 7.960 -6.380 1.00 1.00 H new ATOM 0 HH11 ARG A 23 3.047 4.852 -6.202 1.00 1.00 H new ATOM 0 HH12 ARG A 23 3.508 4.875 -7.907 1.00 1.00 H new ATOM 0 HH21 ARG A 23 1.967 7.975 -8.566 1.00 1.00 H new ATOM 0 HH22 ARG A 23 2.899 6.634 -9.238 1.00 1.00 H new ATOM 308 N LEU A 24 -2.832 7.203 -3.147 1.00 1.00 N ATOM 309 CA LEU A 24 -4.280 7.046 -3.087 1.00 1.00 C ATOM 310 C LEU A 24 -4.629 5.649 -2.575 1.00 1.00 C ATOM 311 O LEU A 24 -5.711 5.421 -2.035 1.00 1.00 O ATOM 312 CB LEU A 24 -4.901 7.271 -4.468 1.00 1.00 C ATOM 313 CG LEU A 24 -4.888 8.721 -4.955 1.00 1.00 C ATOM 314 CD1 LEU A 24 -4.817 8.773 -6.473 1.00 1.00 C ATOM 315 CD2 LEU A 24 -6.117 9.462 -4.451 1.00 1.00 C ATOM 0 H LEU A 24 -2.463 7.415 -4.074 1.00 1.00 H new ATOM 0 HA LEU A 24 -4.685 7.790 -2.401 1.00 1.00 H new ATOM 0 HB2 LEU A 24 -4.369 6.655 -5.193 1.00 1.00 H new ATOM 0 HB3 LEU A 24 -5.933 6.920 -4.447 1.00 1.00 H new ATOM 0 HG LEU A 24 -4.002 9.212 -4.554 1.00 1.00 H new ATOM 0 HD11 LEU A 24 -4.809 9.812 -6.801 1.00 1.00 H new ATOM 0 HD12 LEU A 24 -3.907 8.278 -6.812 1.00 1.00 H new ATOM 0 HD13 LEU A 24 -5.685 8.266 -6.895 1.00 1.00 H new ATOM 0 HD21 LEU A 24 -6.092 10.492 -4.807 1.00 1.00 H new ATOM 0 HD22 LEU A 24 -7.016 8.971 -4.824 1.00 1.00 H new ATOM 0 HD23 LEU A 24 -6.125 9.454 -3.361 1.00 1.00 H new ATOM 327 N TRP A 25 -3.686 4.724 -2.746 1.00 1.00 N ATOM 328 CA TRP A 25 -3.853 3.344 -2.304 1.00 1.00 C ATOM 329 C TRP A 25 -2.505 2.690 -2.094 1.00 1.00 C ATOM 330 O TRP A 25 -1.466 3.231 -2.473 1.00 1.00 O ATOM 331 CB TRP A 25 -4.612 2.503 -3.337 1.00 1.00 C ATOM 332 CG TRP A 25 -4.649 3.097 -4.713 1.00 1.00 C ATOM 333 CD1 TRP A 25 -3.678 2.979 -5.661 1.00 1.00 C ATOM 334 CD2 TRP A 25 -5.690 3.886 -5.299 1.00 1.00 C ATOM 335 NE1 TRP A 25 -4.044 3.637 -6.805 1.00 1.00 N ATOM 336 CE2 TRP A 25 -5.278 4.207 -6.609 1.00 1.00 C ATOM 337 CE3 TRP A 25 -6.929 4.351 -4.849 1.00 1.00 C ATOM 338 CZ2 TRP A 25 -6.062 4.972 -7.470 1.00 1.00 C ATOM 339 CZ3 TRP A 25 -7.705 5.111 -5.705 1.00 1.00 C ATOM 340 CH2 TRP A 25 -7.269 5.414 -7.002 1.00 1.00 C ATOM 0 H TRP A 25 -2.789 4.911 -3.193 1.00 1.00 H new ATOM 0 HA TRP A 25 -4.420 3.383 -1.374 1.00 1.00 H new ATOM 0 HB2 TRP A 25 -4.152 1.516 -3.393 1.00 1.00 H new ATOM 0 HB3 TRP A 25 -5.635 2.359 -2.989 1.00 1.00 H new ATOM 0 HD1 TRP A 25 -2.750 2.442 -5.529 1.00 1.00 H new ATOM 0 HE1 TRP A 25 -3.492 3.694 -7.661 1.00 1.00 H new ATOM 0 HE3 TRP A 25 -7.274 4.121 -3.852 1.00 1.00 H new ATOM 0 HZ2 TRP A 25 -5.729 5.207 -8.470 1.00 1.00 H new ATOM 0 HZ3 TRP A 25 -8.664 5.477 -5.368 1.00 1.00 H new ATOM 0 HH2 TRP A 25 -7.900 6.009 -7.646 1.00 1.00 H new ATOM 351 N CYS A 26 -2.540 1.495 -1.535 1.00 1.00 N ATOM 352 CA CYS A 26 -1.336 0.726 -1.328 1.00 1.00 C ATOM 353 C CYS A 26 -1.082 -0.112 -2.575 1.00 1.00 C ATOM 354 O CYS A 26 -1.095 -1.344 -2.538 1.00 1.00 O ATOM 355 CB CYS A 26 -1.461 -0.152 -0.092 1.00 1.00 C ATOM 356 SG CYS A 26 -0.559 0.477 1.359 1.00 1.00 S ATOM 0 H CYS A 26 -3.394 1.038 -1.216 1.00 1.00 H new ATOM 0 HA CYS A 26 -0.492 1.395 -1.160 1.00 1.00 H new ATOM 0 HB2 CYS A 26 -2.516 -0.252 0.164 1.00 1.00 H new ATOM 0 HB3 CYS A 26 -1.094 -1.151 -0.330 1.00 1.00 H new ATOM 361 N LYS A 27 -0.906 0.597 -3.683 1.00 1.00 N ATOM 362 CA LYS A 27 -0.674 0.001 -4.995 1.00 1.00 C ATOM 363 C LYS A 27 0.731 -0.588 -5.108 1.00 1.00 C ATOM 364 O LYS A 27 1.680 -0.080 -4.511 1.00 1.00 O ATOM 365 CB LYS A 27 -0.934 1.058 -6.084 1.00 1.00 C ATOM 366 CG LYS A 27 0.006 1.017 -7.282 1.00 1.00 C ATOM 367 CD LYS A 27 1.052 2.117 -7.202 1.00 1.00 C ATOM 368 CE LYS A 27 1.706 2.368 -8.551 1.00 1.00 C ATOM 369 NZ LYS A 27 0.708 2.429 -9.654 1.00 1.00 N ATOM 0 H LYS A 27 -0.920 1.617 -3.697 1.00 1.00 H new ATOM 0 HA LYS A 27 -1.367 -0.829 -5.133 1.00 1.00 H new ATOM 0 HB2 LYS A 27 -1.956 0.939 -6.443 1.00 1.00 H new ATOM 0 HB3 LYS A 27 -0.869 2.046 -5.628 1.00 1.00 H new ATOM 0 HG2 LYS A 27 0.499 0.046 -7.327 1.00 1.00 H new ATOM 0 HG3 LYS A 27 -0.569 1.125 -8.202 1.00 1.00 H new ATOM 0 HD2 LYS A 27 0.587 3.036 -6.846 1.00 1.00 H new ATOM 0 HD3 LYS A 27 1.814 1.842 -6.473 1.00 1.00 H new ATOM 0 HE2 LYS A 27 2.263 3.304 -8.515 1.00 1.00 H new ATOM 0 HE3 LYS A 27 2.426 1.576 -8.757 1.00 1.00 H new ATOM 0 HZ1 LYS A 27 1.116 2.938 -10.464 1.00 1.00 H new ATOM 0 HZ2 LYS A 27 0.452 1.464 -9.944 1.00 1.00 H new ATOM 0 HZ3 LYS A 27 -0.143 2.928 -9.325 1.00 1.00 H new ATOM 383 N LEU A 28 0.856 -1.642 -5.908 1.00 1.00 N ATOM 384 CA LEU A 28 2.142 -2.288 -6.138 1.00 1.00 C ATOM 385 C LEU A 28 3.056 -1.401 -6.966 1.00 1.00 C ATOM 386 O LEU A 28 2.617 -0.453 -7.615 1.00 1.00 O ATOM 387 CB LEU A 28 1.943 -3.630 -6.843 1.00 1.00 C ATOM 388 CG LEU A 28 1.364 -4.742 -5.964 1.00 1.00 C ATOM 389 CD1 LEU A 28 0.120 -5.337 -6.605 1.00 1.00 C ATOM 390 CD2 LEU A 28 2.405 -5.822 -5.712 1.00 1.00 C ATOM 0 H LEU A 28 0.077 -2.068 -6.410 1.00 1.00 H new ATOM 0 HA LEU A 28 2.611 -2.459 -5.169 1.00 1.00 H new ATOM 0 HB2 LEU A 28 1.282 -3.481 -7.697 1.00 1.00 H new ATOM 0 HB3 LEU A 28 2.903 -3.962 -7.238 1.00 1.00 H new ATOM 0 HG LEU A 28 1.081 -4.308 -5.005 1.00 1.00 H new ATOM 0 HD11 LEU A 28 -0.277 -6.126 -5.966 1.00 1.00 H new ATOM 0 HD12 LEU A 28 -0.632 -4.558 -6.731 1.00 1.00 H new ATOM 0 HD13 LEU A 28 0.377 -5.754 -7.579 1.00 1.00 H new ATOM 0 HD21 LEU A 28 1.974 -6.603 -5.086 1.00 1.00 H new ATOM 0 HD22 LEU A 28 2.721 -6.252 -6.663 1.00 1.00 H new ATOM 0 HD23 LEU A 28 3.267 -5.386 -5.207 1.00 1.00 H new ATOM 402 N ASP A 29 4.333 -1.723 -6.926 1.00 1.00 N ATOM 403 CA ASP A 29 5.343 -0.974 -7.662 1.00 1.00 C ATOM 404 C ASP A 29 5.152 -1.144 -9.168 1.00 1.00 C ATOM 405 O ASP A 29 5.932 -1.828 -9.832 1.00 1.00 O ATOM 406 CB ASP A 29 6.746 -1.429 -7.249 1.00 1.00 C ATOM 407 CG ASP A 29 7.518 -0.340 -6.529 1.00 1.00 C ATOM 408 OD1 ASP A 29 7.275 0.851 -6.820 1.00 1.00 O ATOM 409 OD2 ASP A 29 8.364 -0.677 -5.676 1.00 1.00 O ATOM 0 H ASP A 29 4.703 -2.506 -6.387 1.00 1.00 H new ATOM 0 HA ASP A 29 5.231 0.083 -7.420 1.00 1.00 H new ATOM 0 HB2 ASP A 29 6.666 -2.302 -6.602 1.00 1.00 H new ATOM 0 HB3 ASP A 29 7.300 -1.738 -8.135 1.00 1.00 H new ATOM 414 N TRP A 30 4.106 -0.518 -9.699 1.00 1.00 N ATOM 415 CA TRP A 30 3.803 -0.596 -11.126 1.00 1.00 C ATOM 416 C TRP A 30 5.034 -0.265 -11.967 1.00 1.00 C ATOM 417 O TRP A 30 5.537 -1.173 -12.661 1.00 1.00 O ATOM 418 CB TRP A 30 2.658 0.359 -11.475 1.00 1.00 C ATOM 419 CG TRP A 30 1.399 -0.343 -11.883 1.00 1.00 C ATOM 420 CD1 TRP A 30 0.983 -0.601 -13.157 1.00 1.00 C ATOM 421 CD2 TRP A 30 0.390 -0.873 -11.015 1.00 1.00 C ATOM 422 NE1 TRP A 30 -0.222 -1.261 -13.135 1.00 1.00 N ATOM 423 CE2 TRP A 30 -0.606 -1.440 -11.832 1.00 1.00 C ATOM 424 CE3 TRP A 30 0.233 -0.926 -9.627 1.00 1.00 C ATOM 425 CZ2 TRP A 30 -1.743 -2.050 -11.307 1.00 1.00 C ATOM 426 CZ3 TRP A 30 -0.896 -1.532 -9.107 1.00 1.00 C ATOM 427 CH2 TRP A 30 -1.870 -2.088 -9.945 1.00 1.00 C ATOM 428 OXT TRP A 30 5.483 0.900 -11.925 1.00 1.00 O ATOM 0 H TRP A 30 3.452 0.051 -9.162 1.00 1.00 H new ATOM 0 HA TRP A 30 3.499 -1.618 -11.353 1.00 1.00 H new ATOM 0 HB2 TRP A 30 2.448 0.993 -10.613 1.00 1.00 H new ATOM 0 HB3 TRP A 30 2.977 1.016 -12.284 1.00 1.00 H new ATOM 0 HD1 TRP A 30 1.522 -0.327 -14.052 1.00 1.00 H new ATOM 0 HE1 TRP A 30 -0.745 -1.568 -13.955 1.00 1.00 H new ATOM 0 HE3 TRP A 30 0.980 -0.501 -8.973 1.00 1.00 H new ATOM 0 HZ2 TRP A 30 -2.497 -2.477 -11.951 1.00 1.00 H new ATOM 0 HZ3 TRP A 30 -1.029 -1.577 -8.036 1.00 1.00 H new ATOM 0 HH2 TRP A 30 -2.739 -2.556 -9.508 1.00 1.00 H new TER 439 TRP A 30