USER MOD reduce.3.24.130724 H: found=0, std=0, add=186, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 187 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 5 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 8 SER OG : rot -100:sc= -1.15 USER MOD Single : A 12 THR OG1 : rot 180:sc= 0.104 USER MOD Single : A 13 ASN : amide:sc= -0.108 K(o=-0.11,f=-1.7!) USER MOD Single : A 20 TYR OH : rot 70:sc= 1.19 USER MOD Single : A 27 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 15 N ASP A 2 1.790 -7.452 9.103 1.00 1.00 N ATOM 16 CA ASP A 2 0.645 -7.342 8.212 1.00 1.00 C ATOM 17 C ASP A 2 0.853 -6.223 7.196 1.00 1.00 C ATOM 18 O ASP A 2 0.766 -6.449 5.989 1.00 1.00 O ATOM 19 CB ASP A 2 -0.627 -7.090 9.025 1.00 1.00 C ATOM 20 CG ASP A 2 -1.847 -6.865 8.151 1.00 1.00 C ATOM 21 OD1 ASP A 2 -1.909 -7.458 7.054 1.00 1.00 O ATOM 22 OD2 ASP A 2 -2.739 -6.094 8.564 1.00 1.00 O ATOM 0 HA ASP A 2 0.540 -8.280 7.667 1.00 1.00 H new ATOM 0 HB2 ASP A 2 -0.808 -7.941 9.682 1.00 1.00 H new ATOM 0 HB3 ASP A 2 -0.478 -6.220 9.664 1.00 1.00 H new ATOM 27 N CYS A 3 1.129 -5.018 7.702 1.00 1.00 N ATOM 28 CA CYS A 3 1.357 -3.833 6.867 1.00 1.00 C ATOM 29 C CYS A 3 0.346 -3.706 5.732 1.00 1.00 C ATOM 30 O CYS A 3 -0.437 -4.617 5.467 1.00 1.00 O ATOM 31 CB CYS A 3 2.774 -3.812 6.302 1.00 1.00 C ATOM 32 SG CYS A 3 3.356 -5.392 5.605 1.00 1.00 S ATOM 0 H CYS A 3 1.201 -4.835 8.703 1.00 1.00 H new ATOM 0 HA CYS A 3 1.223 -2.975 7.526 1.00 1.00 H new ATOM 0 HB2 CYS A 3 2.827 -3.049 5.525 1.00 1.00 H new ATOM 0 HB3 CYS A 3 3.459 -3.508 7.094 1.00 1.00 H new ATOM 37 N GLY A 4 0.352 -2.541 5.086 1.00 1.00 N ATOM 38 CA GLY A 4 -0.560 -2.267 4.012 1.00 1.00 C ATOM 39 C GLY A 4 -0.770 -3.438 3.071 1.00 1.00 C ATOM 40 O GLY A 4 -0.032 -4.422 3.108 1.00 1.00 O ATOM 0 H GLY A 4 0.990 -1.775 5.301 1.00 1.00 H new ATOM 0 HA2 GLY A 4 -1.522 -1.973 4.431 1.00 1.00 H new ATOM 0 HA3 GLY A 4 -0.188 -1.416 3.441 1.00 1.00 H new ATOM 44 N LYS A 5 -1.777 -3.317 2.219 1.00 1.00 N ATOM 45 CA LYS A 5 -2.094 -4.355 1.248 1.00 1.00 C ATOM 46 C LYS A 5 -2.514 -3.741 -0.080 1.00 1.00 C ATOM 47 O LYS A 5 -2.677 -2.529 -0.190 1.00 1.00 O ATOM 48 CB LYS A 5 -3.205 -5.268 1.766 1.00 1.00 C ATOM 49 CG LYS A 5 -3.109 -5.580 3.239 1.00 1.00 C ATOM 50 CD LYS A 5 -4.449 -6.020 3.806 1.00 1.00 C ATOM 51 CE LYS A 5 -4.810 -7.426 3.356 1.00 1.00 C ATOM 52 NZ LYS A 5 -4.413 -8.451 4.361 1.00 1.00 N ATOM 0 H LYS A 5 -2.393 -2.505 2.180 1.00 1.00 H new ATOM 0 HA LYS A 5 -1.194 -4.950 1.095 1.00 1.00 H new ATOM 0 HB2 LYS A 5 -4.169 -4.799 1.567 1.00 1.00 H new ATOM 0 HB3 LYS A 5 -3.184 -6.203 1.205 1.00 1.00 H new ATOM 0 HG2 LYS A 5 -2.370 -6.366 3.398 1.00 1.00 H new ATOM 0 HG3 LYS A 5 -2.758 -4.699 3.776 1.00 1.00 H new ATOM 0 HD2 LYS A 5 -4.414 -5.983 4.895 1.00 1.00 H new ATOM 0 HD3 LYS A 5 -5.226 -5.324 3.488 1.00 1.00 H new ATOM 0 HE2 LYS A 5 -5.884 -7.486 3.181 1.00 1.00 H new ATOM 0 HE3 LYS A 5 -4.320 -7.640 2.406 1.00 1.00 H new ATOM 0 HZ1 LYS A 5 -4.677 -9.396 4.016 1.00 1.00 H new ATOM 0 HZ2 LYS A 5 -3.384 -8.411 4.510 1.00 1.00 H new ATOM 0 HZ3 LYS A 5 -4.900 -8.262 5.260 1.00 1.00 H new ATOM 66 N LEU A 6 -2.691 -4.586 -1.088 1.00 1.00 N ATOM 67 CA LEU A 6 -3.090 -4.127 -2.415 1.00 1.00 C ATOM 68 C LEU A 6 -4.240 -3.124 -2.344 1.00 1.00 C ATOM 69 O LEU A 6 -5.406 -3.509 -2.267 1.00 1.00 O ATOM 70 CB LEU A 6 -3.496 -5.320 -3.280 1.00 1.00 C ATOM 71 CG LEU A 6 -2.382 -5.891 -4.156 1.00 1.00 C ATOM 72 CD1 LEU A 6 -2.102 -4.967 -5.332 1.00 1.00 C ATOM 73 CD2 LEU A 6 -1.118 -6.114 -3.338 1.00 1.00 C ATOM 0 H LEU A 6 -2.564 -5.595 -1.013 1.00 1.00 H new ATOM 0 HA LEU A 6 -2.234 -3.623 -2.863 1.00 1.00 H new ATOM 0 HB2 LEU A 6 -3.868 -6.112 -2.629 1.00 1.00 H new ATOM 0 HB3 LEU A 6 -4.324 -5.019 -3.922 1.00 1.00 H new ATOM 0 HG LEU A 6 -2.711 -6.854 -4.546 1.00 1.00 H new ATOM 0 HD11 LEU A 6 -1.306 -5.389 -5.945 1.00 1.00 H new ATOM 0 HD12 LEU A 6 -3.005 -4.859 -5.933 1.00 1.00 H new ATOM 0 HD13 LEU A 6 -1.794 -3.989 -4.961 1.00 1.00 H new ATOM 0 HD21 LEU A 6 -0.336 -6.521 -3.980 1.00 1.00 H new ATOM 0 HD22 LEU A 6 -0.785 -5.165 -2.917 1.00 1.00 H new ATOM 0 HD23 LEU A 6 -1.326 -6.816 -2.530 1.00 1.00 H new ATOM 85 N PHE A 7 -3.904 -1.833 -2.383 1.00 1.00 N ATOM 86 CA PHE A 7 -4.924 -0.772 -2.336 1.00 1.00 C ATOM 87 C PHE A 7 -5.508 -0.608 -0.935 1.00 1.00 C ATOM 88 O PHE A 7 -6.421 0.192 -0.729 1.00 1.00 O ATOM 89 CB PHE A 7 -6.060 -1.064 -3.329 1.00 1.00 C ATOM 90 CG PHE A 7 -5.620 -1.779 -4.579 1.00 1.00 C ATOM 91 CD1 PHE A 7 -4.376 -1.532 -5.139 1.00 1.00 C ATOM 92 CD2 PHE A 7 -6.454 -2.701 -5.191 1.00 1.00 C ATOM 93 CE1 PHE A 7 -3.974 -2.191 -6.285 1.00 1.00 C ATOM 94 CE2 PHE A 7 -6.056 -3.363 -6.338 1.00 1.00 C ATOM 95 CZ PHE A 7 -4.815 -3.107 -6.885 1.00 1.00 C ATOM 0 H PHE A 7 -2.944 -1.494 -2.446 1.00 1.00 H new ATOM 0 HA PHE A 7 -4.427 0.158 -2.613 1.00 1.00 H new ATOM 0 HB2 PHE A 7 -6.819 -1.665 -2.828 1.00 1.00 H new ATOM 0 HB3 PHE A 7 -6.533 -0.123 -3.610 1.00 1.00 H new ATOM 0 HD1 PHE A 7 -3.714 -0.817 -4.674 1.00 1.00 H new ATOM 0 HD2 PHE A 7 -7.426 -2.905 -4.767 1.00 1.00 H new ATOM 0 HE1 PHE A 7 -3.002 -1.990 -6.711 1.00 1.00 H new ATOM 0 HE2 PHE A 7 -6.715 -4.079 -6.805 1.00 1.00 H new ATOM 0 HZ PHE A 7 -4.502 -3.622 -7.781 1.00 1.00 H new ATOM 105 N SER A 8 -4.986 -1.361 0.027 1.00 1.00 N ATOM 106 CA SER A 8 -5.470 -1.282 1.398 1.00 1.00 C ATOM 107 C SER A 8 -5.067 0.033 2.047 1.00 1.00 C ATOM 108 O SER A 8 -4.241 0.063 2.959 1.00 1.00 O ATOM 109 CB SER A 8 -4.944 -2.461 2.213 1.00 1.00 C ATOM 110 OG SER A 8 -5.924 -3.477 2.334 1.00 1.00 O ATOM 0 H SER A 8 -4.230 -2.031 -0.118 1.00 1.00 H new ATOM 0 HA SER A 8 -6.559 -1.326 1.376 1.00 1.00 H new ATOM 0 HB2 SER A 8 -4.052 -2.867 1.736 1.00 1.00 H new ATOM 0 HB3 SER A 8 -4.647 -2.118 3.204 1.00 1.00 H new ATOM 0 HG SER A 8 -6.356 -3.412 3.211 1.00 1.00 H new ATOM 116 N GLY A 9 -5.672 1.114 1.567 1.00 1.00 N ATOM 117 CA GLY A 9 -5.395 2.446 2.094 1.00 1.00 C ATOM 118 C GLY A 9 -3.973 2.616 2.594 1.00 1.00 C ATOM 119 O GLY A 9 -3.036 2.038 2.043 1.00 1.00 O ATOM 0 H GLY A 9 -6.358 1.094 0.813 1.00 1.00 H new ATOM 0 HA2 GLY A 9 -5.588 3.184 1.315 1.00 1.00 H new ATOM 0 HA3 GLY A 9 -6.086 2.656 2.910 1.00 1.00 H new ATOM 123 N CYS A 10 -3.820 3.410 3.645 1.00 1.00 N ATOM 124 CA CYS A 10 -2.515 3.661 4.234 1.00 1.00 C ATOM 125 C CYS A 10 -2.644 4.016 5.714 1.00 1.00 C ATOM 126 O CYS A 10 -2.706 5.190 6.078 1.00 1.00 O ATOM 127 CB CYS A 10 -1.800 4.785 3.482 1.00 1.00 C ATOM 128 SG CYS A 10 -0.659 4.201 2.187 1.00 1.00 S ATOM 0 H CYS A 10 -4.590 3.893 4.108 1.00 1.00 H new ATOM 0 HA CYS A 10 -1.924 2.749 4.151 1.00 1.00 H new ATOM 0 HB2 CYS A 10 -2.546 5.436 3.027 1.00 1.00 H new ATOM 0 HB3 CYS A 10 -1.243 5.390 4.197 1.00 1.00 H new ATOM 133 N ASP A 11 -2.687 2.991 6.561 1.00 1.00 N ATOM 134 CA ASP A 11 -2.812 3.189 8.002 1.00 1.00 C ATOM 135 C ASP A 11 -1.534 3.779 8.591 1.00 1.00 C ATOM 136 O ASP A 11 -0.622 4.165 7.860 1.00 1.00 O ATOM 137 CB ASP A 11 -3.138 1.863 8.692 1.00 1.00 C ATOM 138 CG ASP A 11 -4.299 1.140 8.036 1.00 1.00 C ATOM 139 OD1 ASP A 11 -5.347 1.781 7.814 1.00 1.00 O ATOM 140 OD2 ASP A 11 -4.159 -0.066 7.745 1.00 1.00 O ATOM 0 H ASP A 11 -2.637 2.014 6.274 1.00 1.00 H new ATOM 0 HA ASP A 11 -3.625 3.894 8.174 1.00 1.00 H new ATOM 0 HB2 ASP A 11 -2.257 1.221 8.674 1.00 1.00 H new ATOM 0 HB3 ASP A 11 -3.375 2.050 9.739 1.00 1.00 H new ATOM 145 N THR A 12 -1.478 3.850 9.918 1.00 1.00 N ATOM 146 CA THR A 12 -0.318 4.395 10.612 1.00 1.00 C ATOM 147 C THR A 12 0.886 3.464 10.493 1.00 1.00 C ATOM 148 O THR A 12 1.702 3.601 9.581 1.00 1.00 O ATOM 149 CB THR A 12 -0.653 4.653 12.084 1.00 1.00 C ATOM 150 OG1 THR A 12 -1.723 3.827 12.507 1.00 1.00 O ATOM 151 CG2 THR A 12 -1.041 6.088 12.367 1.00 1.00 C ATOM 0 H THR A 12 -2.226 3.535 10.535 1.00 1.00 H new ATOM 0 HA THR A 12 -0.056 5.342 10.139 1.00 1.00 H new ATOM 0 HB THR A 12 0.261 4.426 12.632 1.00 1.00 H new ATOM 0 HG1 THR A 12 -1.921 4.005 13.450 1.00 1.00 H new ATOM 0 HG21 THR A 12 -1.266 6.202 13.428 1.00 1.00 H new ATOM 0 HG22 THR A 12 -0.216 6.748 12.098 1.00 1.00 H new ATOM 0 HG23 THR A 12 -1.921 6.350 11.780 1.00 1.00 H new ATOM 159 N ASN A 13 0.992 2.521 11.419 1.00 1.00 N ATOM 160 CA ASN A 13 2.095 1.566 11.421 1.00 1.00 C ATOM 161 C ASN A 13 2.079 0.717 10.155 1.00 1.00 C ATOM 162 O ASN A 13 3.011 0.763 9.352 1.00 1.00 O ATOM 163 CB ASN A 13 2.016 0.665 12.655 1.00 1.00 C ATOM 164 CG ASN A 13 3.385 0.296 13.191 1.00 1.00 C ATOM 165 OD1 ASN A 13 4.406 0.565 12.558 1.00 1.00 O ATOM 166 ND2 ASN A 13 3.414 -0.324 14.365 1.00 1.00 N ATOM 0 H ASN A 13 0.326 2.396 12.181 1.00 1.00 H new ATOM 0 HA ASN A 13 3.029 2.127 11.450 1.00 1.00 H new ATOM 0 HB2 ASN A 13 1.448 1.172 13.435 1.00 1.00 H new ATOM 0 HB3 ASN A 13 1.470 -0.244 12.403 1.00 1.00 H new ATOM 0 HD21 ASN A 13 4.307 -0.597 14.776 1.00 1.00 H new ATOM 0 HD22 ASN A 13 2.543 -0.528 14.856 1.00 1.00 H new ATOM 173 N ALA A 14 1.010 -0.053 9.982 1.00 1.00 N ATOM 174 CA ALA A 14 0.854 -0.913 8.814 1.00 1.00 C ATOM 175 C ALA A 14 0.590 -0.106 7.539 1.00 1.00 C ATOM 176 O ALA A 14 0.034 -0.633 6.571 1.00 1.00 O ATOM 177 CB ALA A 14 -0.275 -1.906 9.050 1.00 1.00 C ATOM 0 H ALA A 14 0.233 -0.099 10.641 1.00 1.00 H new ATOM 0 HA ALA A 14 1.791 -1.451 8.671 1.00 1.00 H new ATOM 0 HB1 ALA A 14 -0.386 -2.545 8.174 1.00 1.00 H new ATOM 0 HB2 ALA A 14 -0.043 -2.520 9.920 1.00 1.00 H new ATOM 0 HB3 ALA A 14 -1.205 -1.365 9.225 1.00 1.00 H new ATOM 183 N ASP A 15 0.987 1.170 7.543 1.00 1.00 N ATOM 184 CA ASP A 15 0.782 2.060 6.400 1.00 1.00 C ATOM 185 C ASP A 15 0.993 1.336 5.075 1.00 1.00 C ATOM 186 O ASP A 15 0.096 1.300 4.233 1.00 1.00 O ATOM 187 CB ASP A 15 1.736 3.254 6.498 1.00 1.00 C ATOM 188 CG ASP A 15 1.638 4.184 5.303 1.00 1.00 C ATOM 189 OD1 ASP A 15 0.682 4.985 5.251 1.00 1.00 O ATOM 190 OD2 ASP A 15 2.521 4.112 4.423 1.00 1.00 O ATOM 0 H ASP A 15 1.456 1.611 8.334 1.00 1.00 H new ATOM 0 HA ASP A 15 -0.251 2.408 6.427 1.00 1.00 H new ATOM 0 HB2 ASP A 15 1.518 3.814 7.407 1.00 1.00 H new ATOM 0 HB3 ASP A 15 2.759 2.889 6.586 1.00 1.00 H new ATOM 195 N CYS A 16 2.171 0.757 4.892 1.00 1.00 N ATOM 196 CA CYS A 16 2.466 0.037 3.663 1.00 1.00 C ATOM 197 C CYS A 16 3.872 -0.533 3.677 1.00 1.00 C ATOM 198 O CYS A 16 4.860 0.196 3.767 1.00 1.00 O ATOM 199 CB CYS A 16 2.288 0.948 2.455 1.00 1.00 C ATOM 200 SG CYS A 16 1.384 0.192 1.067 1.00 1.00 S ATOM 0 H CYS A 16 2.931 0.771 5.572 1.00 1.00 H new ATOM 0 HA CYS A 16 1.763 -0.793 3.592 1.00 1.00 H new ATOM 0 HB2 CYS A 16 1.760 1.848 2.769 1.00 1.00 H new ATOM 0 HB3 CYS A 16 3.271 1.262 2.104 1.00 1.00 H new ATOM 205 N CYS A 17 3.942 -1.847 3.583 1.00 1.00 N ATOM 206 CA CYS A 17 5.221 -2.554 3.579 1.00 1.00 C ATOM 207 C CYS A 17 6.123 -2.061 2.451 1.00 1.00 C ATOM 208 O CYS A 17 5.690 -1.320 1.569 1.00 1.00 O ATOM 209 CB CYS A 17 5.008 -4.062 3.445 1.00 1.00 C ATOM 210 SG CYS A 17 5.247 -4.985 4.996 1.00 1.00 S ATOM 0 H CYS A 17 3.126 -2.455 3.508 1.00 1.00 H new ATOM 0 HA CYS A 17 5.710 -2.347 4.531 1.00 1.00 H new ATOM 0 HB2 CYS A 17 3.998 -4.245 3.078 1.00 1.00 H new ATOM 0 HB3 CYS A 17 5.696 -4.450 2.694 1.00 1.00 H new ATOM 215 N GLU A 18 7.382 -2.476 2.500 1.00 1.00 N ATOM 216 CA GLU A 18 8.371 -2.086 1.502 1.00 1.00 C ATOM 217 C GLU A 18 8.118 -2.748 0.145 1.00 1.00 C ATOM 218 O GLU A 18 8.976 -3.466 -0.370 1.00 1.00 O ATOM 219 CB GLU A 18 9.776 -2.433 1.998 1.00 1.00 C ATOM 220 CG GLU A 18 10.033 -3.928 2.108 1.00 1.00 C ATOM 221 CD GLU A 18 10.823 -4.294 3.349 1.00 1.00 C ATOM 222 OE1 GLU A 18 10.530 -3.733 4.426 1.00 1.00 O ATOM 223 OE2 GLU A 18 11.734 -5.142 3.244 1.00 1.00 O ATOM 0 H GLU A 18 7.746 -3.090 3.229 1.00 1.00 H new ATOM 0 HA GLU A 18 8.284 -1.009 1.360 1.00 1.00 H new ATOM 0 HB2 GLU A 18 10.509 -1.996 1.320 1.00 1.00 H new ATOM 0 HB3 GLU A 18 9.931 -1.974 2.974 1.00 1.00 H new ATOM 0 HG2 GLU A 18 9.080 -4.457 2.119 1.00 1.00 H new ATOM 0 HG3 GLU A 18 10.574 -4.266 1.224 1.00 1.00 H new ATOM 230 N GLY A 19 6.950 -2.497 -0.441 1.00 1.00 N ATOM 231 CA GLY A 19 6.636 -3.072 -1.735 1.00 1.00 C ATOM 232 C GLY A 19 5.718 -2.178 -2.537 1.00 1.00 C ATOM 233 O GLY A 19 6.114 -1.614 -3.556 1.00 1.00 O ATOM 0 H GLY A 19 6.219 -1.908 -0.043 1.00 1.00 H new ATOM 0 HA2 GLY A 19 7.558 -3.240 -2.292 1.00 1.00 H new ATOM 0 HA3 GLY A 19 6.166 -4.045 -1.596 1.00 1.00 H new ATOM 237 N TYR A 20 4.489 -2.045 -2.062 1.00 1.00 N ATOM 238 CA TYR A 20 3.496 -1.213 -2.716 1.00 1.00 C ATOM 239 C TYR A 20 3.637 0.244 -2.280 1.00 1.00 C ATOM 240 O TYR A 20 4.203 0.535 -1.226 1.00 1.00 O ATOM 241 CB TYR A 20 2.077 -1.722 -2.427 1.00 1.00 C ATOM 242 CG TYR A 20 1.955 -2.755 -1.323 1.00 1.00 C ATOM 243 CD1 TYR A 20 2.479 -2.534 -0.056 1.00 1.00 C ATOM 244 CD2 TYR A 20 1.304 -3.958 -1.561 1.00 1.00 C ATOM 245 CE1 TYR A 20 2.359 -3.484 0.940 1.00 1.00 C ATOM 246 CE2 TYR A 20 1.178 -4.912 -0.570 1.00 1.00 C ATOM 247 CZ TYR A 20 1.707 -4.670 0.679 1.00 1.00 C ATOM 248 OH TYR A 20 1.585 -5.618 1.669 1.00 1.00 O ATOM 0 H TYR A 20 4.155 -2.509 -1.217 1.00 1.00 H new ATOM 0 HA TYR A 20 3.668 -1.270 -3.791 1.00 1.00 H new ATOM 0 HB2 TYR A 20 1.451 -0.868 -2.169 1.00 1.00 H new ATOM 0 HB3 TYR A 20 1.671 -2.149 -3.344 1.00 1.00 H new ATOM 0 HD1 TYR A 20 2.988 -1.605 0.154 1.00 1.00 H new ATOM 0 HD2 TYR A 20 0.888 -4.151 -2.539 1.00 1.00 H new ATOM 0 HE1 TYR A 20 2.775 -3.298 1.919 1.00 1.00 H new ATOM 0 HE2 TYR A 20 0.668 -5.842 -0.773 1.00 1.00 H new ATOM 0 HH TYR A 20 0.958 -5.299 2.352 1.00 1.00 H new ATOM 258 N VAL A 21 3.122 1.157 -3.100 1.00 1.00 N ATOM 259 CA VAL A 21 3.196 2.584 -2.802 1.00 1.00 C ATOM 260 C VAL A 21 2.215 2.966 -1.699 1.00 1.00 C ATOM 261 O VAL A 21 1.540 2.107 -1.135 1.00 1.00 O ATOM 262 CB VAL A 21 2.903 3.433 -4.054 1.00 1.00 C ATOM 263 CG1 VAL A 21 3.970 3.209 -5.114 1.00 1.00 C ATOM 264 CG2 VAL A 21 1.520 3.115 -4.604 1.00 1.00 C ATOM 0 H VAL A 21 2.649 0.934 -3.976 1.00 1.00 H new ATOM 0 HA VAL A 21 4.213 2.786 -2.465 1.00 1.00 H new ATOM 0 HB VAL A 21 2.923 4.485 -3.769 1.00 1.00 H new ATOM 0 HG11 VAL A 21 3.746 3.817 -5.990 1.00 1.00 H new ATOM 0 HG12 VAL A 21 4.944 3.493 -4.715 1.00 1.00 H new ATOM 0 HG13 VAL A 21 3.986 2.157 -5.397 1.00 1.00 H new ATOM 0 HG21 VAL A 21 1.331 3.724 -5.488 1.00 1.00 H new ATOM 0 HG22 VAL A 21 1.469 2.060 -4.873 1.00 1.00 H new ATOM 0 HG23 VAL A 21 0.768 3.333 -3.846 1.00 1.00 H new ATOM 274 N CYS A 22 2.139 4.259 -1.394 1.00 1.00 N ATOM 275 CA CYS A 22 1.234 4.738 -0.356 1.00 1.00 C ATOM 276 C CYS A 22 0.505 6.001 -0.796 1.00 1.00 C ATOM 277 O CYS A 22 0.102 6.823 0.026 1.00 1.00 O ATOM 278 CB CYS A 22 2.001 4.992 0.945 1.00 1.00 C ATOM 279 SG CYS A 22 0.948 5.428 2.369 1.00 1.00 S ATOM 0 H CYS A 22 2.689 4.988 -1.848 1.00 1.00 H new ATOM 0 HA CYS A 22 0.487 3.964 -0.180 1.00 1.00 H new ATOM 0 HB2 CYS A 22 2.576 4.100 1.194 1.00 1.00 H new ATOM 0 HB3 CYS A 22 2.717 5.797 0.779 1.00 1.00 H new ATOM 284 N ARG A 23 0.323 6.138 -2.099 1.00 1.00 N ATOM 285 CA ARG A 23 -0.378 7.289 -2.650 1.00 1.00 C ATOM 286 C ARG A 23 -1.873 7.204 -2.319 1.00 1.00 C ATOM 287 O ARG A 23 -2.249 7.248 -1.148 1.00 1.00 O ATOM 288 CB ARG A 23 -0.125 7.398 -4.147 1.00 1.00 C ATOM 289 CG ARG A 23 1.101 8.233 -4.491 1.00 1.00 C ATOM 290 CD ARG A 23 1.927 8.634 -3.273 1.00 1.00 C ATOM 291 NE ARG A 23 3.257 9.110 -3.647 1.00 1.00 N ATOM 292 CZ ARG A 23 4.261 9.258 -2.786 1.00 1.00 C ATOM 293 NH1 ARG A 23 4.090 8.969 -1.501 1.00 1.00 N ATOM 294 NH2 ARG A 23 5.438 9.697 -3.209 1.00 1.00 N ATOM 0 H ARG A 23 0.650 5.468 -2.795 1.00 1.00 H new ATOM 0 HA ARG A 23 0.007 8.200 -2.192 1.00 1.00 H new ATOM 0 HB2 ARG A 23 -0.003 6.397 -4.562 1.00 1.00 H new ATOM 0 HB3 ARG A 23 -1.001 7.836 -4.626 1.00 1.00 H new ATOM 0 HG2 ARG A 23 1.732 7.670 -5.179 1.00 1.00 H new ATOM 0 HG3 ARG A 23 0.782 9.133 -5.016 1.00 1.00 H new ATOM 0 HD2 ARG A 23 1.404 9.415 -2.721 1.00 1.00 H new ATOM 0 HD3 ARG A 23 2.023 7.780 -2.603 1.00 1.00 H new ATOM 0 HE ARG A 23 3.426 9.343 -4.626 1.00 1.00 H new ATOM 0 HH11 ARG A 23 3.186 8.632 -1.170 1.00 1.00 H new ATOM 0 HH12 ARG A 23 4.863 9.084 -0.845 1.00 1.00 H new ATOM 0 HH21 ARG A 23 5.574 9.921 -4.195 1.00 1.00 H new ATOM 0 HH22 ARG A 23 6.207 9.810 -2.549 1.00 1.00 H new ATOM 308 N LEU A 24 -2.727 7.055 -3.335 1.00 1.00 N ATOM 309 CA LEU A 24 -4.159 6.937 -3.107 1.00 1.00 C ATOM 310 C LEU A 24 -4.476 5.589 -2.466 1.00 1.00 C ATOM 311 O LEU A 24 -5.432 5.456 -1.702 1.00 1.00 O ATOM 312 CB LEU A 24 -4.925 7.087 -4.423 1.00 1.00 C ATOM 313 CG LEU A 24 -4.832 8.470 -5.072 1.00 1.00 C ATOM 314 CD1 LEU A 24 -3.765 8.482 -6.156 1.00 1.00 C ATOM 315 CD2 LEU A 24 -6.180 8.883 -5.645 1.00 1.00 C ATOM 0 H LEU A 24 -2.449 7.014 -4.315 1.00 1.00 H new ATOM 0 HA LEU A 24 -4.471 7.734 -2.432 1.00 1.00 H new ATOM 0 HB2 LEU A 24 -4.552 6.345 -5.129 1.00 1.00 H new ATOM 0 HB3 LEU A 24 -5.975 6.857 -4.243 1.00 1.00 H new ATOM 0 HG LEU A 24 -4.549 9.190 -4.304 1.00 1.00 H new ATOM 0 HD11 LEU A 24 -3.714 9.474 -6.605 1.00 1.00 H new ATOM 0 HD12 LEU A 24 -2.799 8.232 -5.718 1.00 1.00 H new ATOM 0 HD13 LEU A 24 -4.017 7.749 -6.922 1.00 1.00 H new ATOM 0 HD21 LEU A 24 -6.094 9.869 -6.102 1.00 1.00 H new ATOM 0 HD22 LEU A 24 -6.492 8.160 -6.398 1.00 1.00 H new ATOM 0 HD23 LEU A 24 -6.920 8.917 -4.846 1.00 1.00 H new ATOM 327 N TRP A 25 -3.657 4.594 -2.793 1.00 1.00 N ATOM 328 CA TRP A 25 -3.820 3.243 -2.269 1.00 1.00 C ATOM 329 C TRP A 25 -2.474 2.593 -2.033 1.00 1.00 C ATOM 330 O TRP A 25 -1.429 3.127 -2.405 1.00 1.00 O ATOM 331 CB TRP A 25 -4.587 2.351 -3.253 1.00 1.00 C ATOM 332 CG TRP A 25 -4.598 2.854 -4.665 1.00 1.00 C ATOM 333 CD1 TRP A 25 -3.551 2.819 -5.539 1.00 1.00 C ATOM 334 CD2 TRP A 25 -5.691 3.453 -5.369 1.00 1.00 C ATOM 335 NE1 TRP A 25 -3.923 3.349 -6.747 1.00 1.00 N ATOM 336 CE2 TRP A 25 -5.233 3.752 -6.669 1.00 1.00 C ATOM 337 CE3 TRP A 25 -7.010 3.765 -5.031 1.00 1.00 C ATOM 338 CZ2 TRP A 25 -6.050 4.346 -7.627 1.00 1.00 C ATOM 339 CZ3 TRP A 25 -7.819 4.356 -5.983 1.00 1.00 C ATOM 340 CH2 TRP A 25 -7.337 4.641 -7.267 1.00 1.00 C ATOM 0 H TRP A 25 -2.865 4.701 -3.426 1.00 1.00 H new ATOM 0 HA TRP A 25 -4.374 3.337 -1.335 1.00 1.00 H new ATOM 0 HB2 TRP A 25 -4.148 1.354 -3.239 1.00 1.00 H new ATOM 0 HB3 TRP A 25 -5.616 2.251 -2.908 1.00 1.00 H new ATOM 0 HD1 TRP A 25 -2.570 2.429 -5.312 1.00 1.00 H new ATOM 0 HE1 TRP A 25 -3.325 3.431 -7.569 1.00 1.00 H new ATOM 0 HE3 TRP A 25 -7.391 3.548 -4.044 1.00 1.00 H new ATOM 0 HZ2 TRP A 25 -5.682 4.566 -8.618 1.00 1.00 H new ATOM 0 HZ3 TRP A 25 -8.840 4.602 -5.733 1.00 1.00 H new ATOM 0 HH2 TRP A 25 -7.995 5.103 -7.988 1.00 1.00 H new ATOM 351 N CYS A 26 -2.524 1.402 -1.465 1.00 1.00 N ATOM 352 CA CYS A 26 -1.333 0.624 -1.231 1.00 1.00 C ATOM 353 C CYS A 26 -1.125 -0.302 -2.424 1.00 1.00 C ATOM 354 O CYS A 26 -1.041 -1.522 -2.283 1.00 1.00 O ATOM 355 CB CYS A 26 -1.450 -0.170 0.065 1.00 1.00 C ATOM 356 SG CYS A 26 -0.567 0.573 1.476 1.00 1.00 S ATOM 0 H CYS A 26 -3.387 0.954 -1.157 1.00 1.00 H new ATOM 0 HA CYS A 26 -0.473 1.285 -1.125 1.00 1.00 H new ATOM 0 HB2 CYS A 26 -2.504 -0.271 0.323 1.00 1.00 H new ATOM 0 HB3 CYS A 26 -1.065 -1.176 -0.102 1.00 1.00 H new ATOM 361 N LYS A 27 -1.099 0.304 -3.607 1.00 1.00 N ATOM 362 CA LYS A 27 -0.929 -0.416 -4.865 1.00 1.00 C ATOM 363 C LYS A 27 0.506 -0.908 -5.031 1.00 1.00 C ATOM 364 O LYS A 27 1.448 -0.254 -4.586 1.00 1.00 O ATOM 365 CB LYS A 27 -1.324 0.486 -6.039 1.00 1.00 C ATOM 366 CG LYS A 27 -1.029 -0.108 -7.408 1.00 1.00 C ATOM 367 CD LYS A 27 -2.283 -0.201 -8.265 1.00 1.00 C ATOM 368 CE LYS A 27 -2.114 0.531 -9.587 1.00 1.00 C ATOM 369 NZ LYS A 27 -3.389 0.595 -10.354 1.00 1.00 N ATOM 0 H LYS A 27 -1.196 1.313 -3.721 1.00 1.00 H new ATOM 0 HA LYS A 27 -1.580 -1.290 -4.850 1.00 1.00 H new ATOM 0 HB2 LYS A 27 -2.390 0.705 -5.972 1.00 1.00 H new ATOM 0 HB3 LYS A 27 -0.797 1.436 -5.946 1.00 1.00 H new ATOM 0 HG2 LYS A 27 -0.285 0.504 -7.917 1.00 1.00 H new ATOM 0 HG3 LYS A 27 -0.596 -1.101 -7.288 1.00 1.00 H new ATOM 0 HD2 LYS A 27 -2.517 -1.248 -8.456 1.00 1.00 H new ATOM 0 HD3 LYS A 27 -3.128 0.220 -7.721 1.00 1.00 H new ATOM 0 HE2 LYS A 27 -1.753 1.542 -9.398 1.00 1.00 H new ATOM 0 HE3 LYS A 27 -1.355 0.028 -10.186 1.00 1.00 H new ATOM 0 HZ1 LYS A 27 -3.231 1.102 -11.248 1.00 1.00 H new ATOM 0 HZ2 LYS A 27 -3.721 -0.370 -10.556 1.00 1.00 H new ATOM 0 HZ3 LYS A 27 -4.106 1.098 -9.793 1.00 1.00 H new ATOM 383 N LEU A 28 0.671 -2.047 -5.695 1.00 1.00 N ATOM 384 CA LEU A 28 1.997 -2.603 -5.938 1.00 1.00 C ATOM 385 C LEU A 28 2.884 -1.588 -6.647 1.00 1.00 C ATOM 386 O LEU A 28 2.400 -0.670 -7.309 1.00 1.00 O ATOM 387 CB LEU A 28 1.892 -3.884 -6.770 1.00 1.00 C ATOM 388 CG LEU A 28 2.351 -5.156 -6.056 1.00 1.00 C ATOM 389 CD1 LEU A 28 1.212 -5.750 -5.242 1.00 1.00 C ATOM 390 CD2 LEU A 28 2.877 -6.170 -7.060 1.00 1.00 C ATOM 0 H LEU A 28 -0.096 -2.603 -6.074 1.00 1.00 H new ATOM 0 HA LEU A 28 2.449 -2.844 -4.976 1.00 1.00 H new ATOM 0 HB2 LEU A 28 0.855 -4.014 -7.081 1.00 1.00 H new ATOM 0 HB3 LEU A 28 2.484 -3.760 -7.677 1.00 1.00 H new ATOM 0 HG LEU A 28 3.161 -4.896 -5.374 1.00 1.00 H new ATOM 0 HD11 LEU A 28 1.556 -6.655 -4.741 1.00 1.00 H new ATOM 0 HD12 LEU A 28 0.881 -5.026 -4.497 1.00 1.00 H new ATOM 0 HD13 LEU A 28 0.381 -5.996 -5.904 1.00 1.00 H new ATOM 0 HD21 LEU A 28 3.199 -7.069 -6.534 1.00 1.00 H new ATOM 0 HD22 LEU A 28 2.087 -6.426 -7.766 1.00 1.00 H new ATOM 0 HD23 LEU A 28 3.722 -5.743 -7.600 1.00 1.00 H new ATOM 402 N ASP A 29 4.185 -1.763 -6.488 1.00 1.00 N ATOM 403 CA ASP A 29 5.167 -0.870 -7.096 1.00 1.00 C ATOM 404 C ASP A 29 5.083 -0.912 -8.620 1.00 1.00 C ATOM 405 O ASP A 29 5.940 -1.494 -9.285 1.00 1.00 O ATOM 406 CB ASP A 29 6.579 -1.247 -6.640 1.00 1.00 C ATOM 407 CG ASP A 29 7.441 -0.030 -6.365 1.00 1.00 C ATOM 408 OD1 ASP A 29 6.885 1.011 -5.956 1.00 1.00 O ATOM 409 OD2 ASP A 29 8.672 -0.118 -6.559 1.00 1.00 O ATOM 0 H ASP A 29 4.592 -2.520 -5.939 1.00 1.00 H new ATOM 0 HA ASP A 29 4.944 0.146 -6.770 1.00 1.00 H new ATOM 0 HB2 ASP A 29 6.516 -1.856 -5.738 1.00 1.00 H new ATOM 0 HB3 ASP A 29 7.054 -1.860 -7.406 1.00 1.00 H new