USER MOD reduce.3.24.130724 H: found=0, std=0, add=203, rem=0, adj=6 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 Set 1.1: A 5 LYS NZ :NH3+ -166:sc= -0.121 (180deg=-0.502) USER MOD Set 1.2: A 8 SER OG : rot -117:sc= -0.734 USER MOD Single : A 1 ASP N :NH3+ -173:sc= 0 (180deg=-0.0458) USER MOD Single : A 12 THR OG1 : rot -144:sc= 0.31! USER MOD Single : A 13 ASN : amide:sc= -0.0753 K(o=-0.075,f=-2.1!) USER MOD Single : A 20 TYR OH : rot 47:sc= 1.08 USER MOD Single : A 27 LYS NZ :NH3+ -110:sc= -0.495 (180deg=-4.07!) USER MOD ----------------------------------------------------------------- ATOM 1 N ASP A 1 3.446 -5.868 11.319 1.00 1.00 N ATOM 2 CA ASP A 1 3.782 -7.003 10.420 1.00 1.00 C ATOM 3 C ASP A 1 2.785 -7.110 9.271 1.00 1.00 C ATOM 4 O ASP A 1 3.167 -7.346 8.124 1.00 1.00 O ATOM 5 CB ASP A 1 3.777 -8.293 11.243 1.00 1.00 C ATOM 6 CG ASP A 1 4.392 -9.459 10.493 1.00 1.00 C ATOM 7 OD1 ASP A 1 4.468 -9.391 9.249 1.00 1.00 O ATOM 8 OD2 ASP A 1 4.797 -10.440 11.151 1.00 1.00 O ATOM 0 H1 ASP A 1 4.203 -5.745 12.021 1.00 1.00 H new ATOM 0 H2 ASP A 1 3.349 -4.998 10.758 1.00 1.00 H new ATOM 0 H3 ASP A 1 2.550 -6.066 11.808 1.00 1.00 H new ATOM 0 HA ASP A 1 4.768 -6.836 9.986 1.00 1.00 H new ATOM 0 HB2 ASP A 1 4.326 -8.131 12.171 1.00 1.00 H new ATOM 0 HB3 ASP A 1 2.752 -8.541 11.518 1.00 1.00 H new ATOM 15 N ASP A 2 1.505 -6.934 9.585 1.00 1.00 N ATOM 16 CA ASP A 2 0.452 -7.011 8.580 1.00 1.00 C ATOM 17 C ASP A 2 0.704 -6.023 7.444 1.00 1.00 C ATOM 18 O ASP A 2 0.555 -6.367 6.272 1.00 1.00 O ATOM 19 CB ASP A 2 -0.909 -6.736 9.226 1.00 1.00 C ATOM 20 CG ASP A 2 -1.052 -5.301 9.697 1.00 1.00 C ATOM 21 OD1 ASP A 2 -0.151 -4.820 10.416 1.00 1.00 O ATOM 22 OD2 ASP A 2 -2.064 -4.660 9.347 1.00 1.00 O ATOM 0 H ASP A 2 1.172 -6.737 10.529 1.00 1.00 H new ATOM 0 HA ASP A 2 0.453 -8.017 8.160 1.00 1.00 H new ATOM 0 HB2 ASP A 2 -1.699 -6.960 8.509 1.00 1.00 H new ATOM 0 HB3 ASP A 2 -1.047 -7.408 10.073 1.00 1.00 H new ATOM 27 N CYS A 3 1.088 -4.797 7.810 1.00 1.00 N ATOM 28 CA CYS A 3 1.373 -3.726 6.847 1.00 1.00 C ATOM 29 C CYS A 3 0.326 -3.629 5.742 1.00 1.00 C ATOM 30 O CYS A 3 -0.480 -4.535 5.538 1.00 1.00 O ATOM 31 CB CYS A 3 2.759 -3.877 6.232 1.00 1.00 C ATOM 32 SG CYS A 3 3.221 -5.575 5.754 1.00 1.00 S ATOM 0 H CYS A 3 1.211 -4.517 8.783 1.00 1.00 H new ATOM 0 HA CYS A 3 1.338 -2.799 7.419 1.00 1.00 H new ATOM 0 HB2 CYS A 3 2.818 -3.240 5.349 1.00 1.00 H new ATOM 0 HB3 CYS A 3 3.496 -3.504 6.943 1.00 1.00 H new ATOM 37 N GLY A 4 0.334 -2.494 5.049 1.00 1.00 N ATOM 38 CA GLY A 4 -0.605 -2.250 3.994 1.00 1.00 C ATOM 39 C GLY A 4 -0.822 -3.443 3.082 1.00 1.00 C ATOM 40 O GLY A 4 -0.082 -4.425 3.138 1.00 1.00 O ATOM 0 H GLY A 4 0.992 -1.732 5.212 1.00 1.00 H new ATOM 0 HA2 GLY A 4 -1.561 -1.959 4.430 1.00 1.00 H new ATOM 0 HA3 GLY A 4 -0.257 -1.407 3.398 1.00 1.00 H new ATOM 44 N LYS A 5 -1.832 -3.343 2.230 1.00 1.00 N ATOM 45 CA LYS A 5 -2.151 -4.405 1.284 1.00 1.00 C ATOM 46 C LYS A 5 -2.542 -3.820 -0.067 1.00 1.00 C ATOM 47 O LYS A 5 -2.721 -2.614 -0.201 1.00 1.00 O ATOM 48 CB LYS A 5 -3.281 -5.286 1.815 1.00 1.00 C ATOM 49 CG LYS A 5 -3.125 -5.666 3.271 1.00 1.00 C ATOM 50 CD LYS A 5 -3.459 -7.130 3.510 1.00 1.00 C ATOM 51 CE LYS A 5 -4.921 -7.422 3.217 1.00 1.00 C ATOM 52 NZ LYS A 5 -5.827 -6.433 3.864 1.00 1.00 N ATOM 0 H LYS A 5 -2.449 -2.532 2.174 1.00 1.00 H new ATOM 0 HA LYS A 5 -1.260 -5.020 1.158 1.00 1.00 H new ATOM 0 HB2 LYS A 5 -4.229 -4.763 1.685 1.00 1.00 H new ATOM 0 HB3 LYS A 5 -3.333 -6.195 1.215 1.00 1.00 H new ATOM 0 HG2 LYS A 5 -2.102 -5.470 3.591 1.00 1.00 H new ATOM 0 HG3 LYS A 5 -3.775 -5.040 3.882 1.00 1.00 H new ATOM 0 HD2 LYS A 5 -2.828 -7.756 2.879 1.00 1.00 H new ATOM 0 HD3 LYS A 5 -3.235 -7.391 4.544 1.00 1.00 H new ATOM 0 HE2 LYS A 5 -5.084 -7.412 2.139 1.00 1.00 H new ATOM 0 HE3 LYS A 5 -5.168 -8.424 3.568 1.00 1.00 H new ATOM 0 HZ1 LYS A 5 -6.803 -6.791 3.844 1.00 1.00 H new ATOM 0 HZ2 LYS A 5 -5.533 -6.286 4.851 1.00 1.00 H new ATOM 0 HZ3 LYS A 5 -5.779 -5.530 3.350 1.00 1.00 H new ATOM 66 N LEU A 6 -2.670 -4.685 -1.066 1.00 1.00 N ATOM 67 CA LEU A 6 -3.032 -4.256 -2.417 1.00 1.00 C ATOM 68 C LEU A 6 -4.168 -3.230 -2.407 1.00 1.00 C ATOM 69 O LEU A 6 -5.343 -3.595 -2.373 1.00 1.00 O ATOM 70 CB LEU A 6 -3.433 -5.468 -3.263 1.00 1.00 C ATOM 71 CG LEU A 6 -2.409 -5.886 -4.320 1.00 1.00 C ATOM 72 CD1 LEU A 6 -2.629 -7.332 -4.734 1.00 1.00 C ATOM 73 CD2 LEU A 6 -2.488 -4.966 -5.529 1.00 1.00 C ATOM 0 H LEU A 6 -2.529 -5.690 -0.968 1.00 1.00 H new ATOM 0 HA LEU A 6 -2.156 -3.776 -2.854 1.00 1.00 H new ATOM 0 HB2 LEU A 6 -3.612 -6.313 -2.598 1.00 1.00 H new ATOM 0 HB3 LEU A 6 -4.378 -5.248 -3.761 1.00 1.00 H new ATOM 0 HG LEU A 6 -1.412 -5.802 -3.887 1.00 1.00 H new ATOM 0 HD11 LEU A 6 -1.891 -7.611 -5.486 1.00 1.00 H new ATOM 0 HD12 LEU A 6 -2.523 -7.980 -3.864 1.00 1.00 H new ATOM 0 HD13 LEU A 6 -3.631 -7.443 -5.149 1.00 1.00 H new ATOM 0 HD21 LEU A 6 -1.753 -5.277 -6.272 1.00 1.00 H new ATOM 0 HD22 LEU A 6 -3.487 -5.020 -5.962 1.00 1.00 H new ATOM 0 HD23 LEU A 6 -2.281 -3.941 -5.221 1.00 1.00 H new ATOM 85 N PHE A 7 -3.808 -1.945 -2.448 1.00 1.00 N ATOM 86 CA PHE A 7 -4.805 -0.861 -2.457 1.00 1.00 C ATOM 87 C PHE A 7 -5.440 -0.651 -1.083 1.00 1.00 C ATOM 88 O PHE A 7 -6.311 0.205 -0.925 1.00 1.00 O ATOM 89 CB PHE A 7 -5.901 -1.155 -3.487 1.00 1.00 C ATOM 90 CG PHE A 7 -5.377 -1.692 -4.789 1.00 1.00 C ATOM 91 CD1 PHE A 7 -4.344 -1.049 -5.452 1.00 1.00 C ATOM 92 CD2 PHE A 7 -5.916 -2.839 -5.348 1.00 1.00 C ATOM 93 CE1 PHE A 7 -3.859 -1.539 -6.650 1.00 1.00 C ATOM 94 CE2 PHE A 7 -5.436 -3.334 -6.546 1.00 1.00 C ATOM 95 CZ PHE A 7 -4.406 -2.684 -7.197 1.00 1.00 C ATOM 0 H PHE A 7 -2.840 -1.626 -2.475 1.00 1.00 H new ATOM 0 HA PHE A 7 -4.279 0.055 -2.727 1.00 1.00 H new ATOM 0 HB2 PHE A 7 -6.602 -1.874 -3.063 1.00 1.00 H new ATOM 0 HB3 PHE A 7 -6.461 -0.240 -3.680 1.00 1.00 H new ATOM 0 HD1 PHE A 7 -3.913 -0.154 -5.028 1.00 1.00 H new ATOM 0 HD2 PHE A 7 -6.720 -3.352 -4.842 1.00 1.00 H new ATOM 0 HE1 PHE A 7 -3.054 -1.028 -7.157 1.00 1.00 H new ATOM 0 HE2 PHE A 7 -5.866 -4.228 -6.973 1.00 1.00 H new ATOM 0 HZ PHE A 7 -4.029 -3.070 -8.132 1.00 1.00 H new ATOM 105 N SER A 8 -5.013 -1.426 -0.092 1.00 1.00 N ATOM 106 CA SER A 8 -5.560 -1.303 1.255 1.00 1.00 C ATOM 107 C SER A 8 -5.108 -0.012 1.921 1.00 1.00 C ATOM 108 O SER A 8 -4.339 -0.031 2.882 1.00 1.00 O ATOM 109 CB SER A 8 -5.158 -2.505 2.107 1.00 1.00 C ATOM 110 OG SER A 8 -6.091 -3.563 1.970 1.00 1.00 O ATOM 0 H SER A 8 -4.294 -2.142 -0.194 1.00 1.00 H new ATOM 0 HA SER A 8 -6.646 -1.277 1.171 1.00 1.00 H new ATOM 0 HB2 SER A 8 -4.167 -2.849 1.811 1.00 1.00 H new ATOM 0 HB3 SER A 8 -5.092 -2.207 3.153 1.00 1.00 H new ATOM 0 HG SER A 8 -6.515 -3.740 2.836 1.00 1.00 H new ATOM 116 N GLY A 9 -5.612 1.104 1.405 1.00 1.00 N ATOM 117 CA GLY A 9 -5.282 2.419 1.945 1.00 1.00 C ATOM 118 C GLY A 9 -3.891 2.500 2.549 1.00 1.00 C ATOM 119 O GLY A 9 -2.961 1.842 2.085 1.00 1.00 O ATOM 0 H GLY A 9 -6.252 1.124 0.611 1.00 1.00 H new ATOM 0 HA2 GLY A 9 -5.367 3.160 1.150 1.00 1.00 H new ATOM 0 HA3 GLY A 9 -6.015 2.683 2.707 1.00 1.00 H new ATOM 123 N CYS A 10 -3.761 3.310 3.592 1.00 1.00 N ATOM 124 CA CYS A 10 -2.491 3.485 4.280 1.00 1.00 C ATOM 125 C CYS A 10 -2.717 3.823 5.753 1.00 1.00 C ATOM 126 O CYS A 10 -2.792 4.992 6.129 1.00 1.00 O ATOM 127 CB CYS A 10 -1.660 4.579 3.604 1.00 1.00 C ATOM 128 SG CYS A 10 -0.278 3.944 2.599 1.00 1.00 S ATOM 0 H CYS A 10 -4.527 3.860 3.981 1.00 1.00 H new ATOM 0 HA CYS A 10 -1.940 2.546 4.223 1.00 1.00 H new ATOM 0 HB2 CYS A 10 -2.313 5.177 2.969 1.00 1.00 H new ATOM 0 HB3 CYS A 10 -1.263 5.245 4.370 1.00 1.00 H new ATOM 133 N ASP A 11 -2.832 2.786 6.578 1.00 1.00 N ATOM 134 CA ASP A 11 -3.059 2.959 8.012 1.00 1.00 C ATOM 135 C ASP A 11 -1.817 3.527 8.704 1.00 1.00 C ATOM 136 O ASP A 11 -0.969 4.144 8.061 1.00 1.00 O ATOM 137 CB ASP A 11 -3.454 1.620 8.644 1.00 1.00 C ATOM 138 CG ASP A 11 -4.482 0.869 7.819 1.00 1.00 C ATOM 139 OD1 ASP A 11 -5.575 1.426 7.582 1.00 1.00 O ATOM 140 OD2 ASP A 11 -4.193 -0.275 7.410 1.00 1.00 O ATOM 0 H ASP A 11 -2.772 1.813 6.278 1.00 1.00 H new ATOM 0 HA ASP A 11 -3.873 3.672 8.146 1.00 1.00 H new ATOM 0 HB2 ASP A 11 -2.565 1.001 8.761 1.00 1.00 H new ATOM 0 HB3 ASP A 11 -3.853 1.797 9.643 1.00 1.00 H new ATOM 145 N THR A 12 -1.722 3.319 10.018 1.00 1.00 N ATOM 146 CA THR A 12 -0.589 3.812 10.798 1.00 1.00 C ATOM 147 C THR A 12 0.722 3.195 10.315 1.00 1.00 C ATOM 148 O THR A 12 1.005 3.171 9.118 1.00 1.00 O ATOM 149 CB THR A 12 -0.801 3.498 12.283 1.00 1.00 C ATOM 150 OG1 THR A 12 0.332 3.867 13.048 1.00 1.00 O ATOM 151 CG2 THR A 12 -1.084 2.035 12.552 1.00 1.00 C ATOM 0 H THR A 12 -2.418 2.811 10.564 1.00 1.00 H new ATOM 0 HA THR A 12 -0.526 4.892 10.662 1.00 1.00 H new ATOM 0 HB THR A 12 -1.675 4.080 12.575 1.00 1.00 H new ATOM 0 HG1 THR A 12 0.463 3.220 13.772 1.00 1.00 H new ATOM 0 HG21 THR A 12 -1.224 1.882 13.622 1.00 1.00 H new ATOM 0 HG22 THR A 12 -1.988 1.736 12.021 1.00 1.00 H new ATOM 0 HG23 THR A 12 -0.244 1.432 12.206 1.00 1.00 H new ATOM 159 N ASN A 13 1.520 2.697 11.258 1.00 1.00 N ATOM 160 CA ASN A 13 2.804 2.076 10.938 1.00 1.00 C ATOM 161 C ASN A 13 2.662 1.120 9.758 1.00 1.00 C ATOM 162 O ASN A 13 3.514 1.078 8.870 1.00 1.00 O ATOM 163 CB ASN A 13 3.350 1.326 12.154 1.00 1.00 C ATOM 164 CG ASN A 13 4.859 1.192 12.121 1.00 1.00 C ATOM 165 OD1 ASN A 13 5.532 1.822 11.305 1.00 1.00 O ATOM 166 ND2 ASN A 13 5.400 0.367 13.011 1.00 1.00 N ATOM 0 H ASN A 13 1.299 2.712 12.254 1.00 1.00 H new ATOM 0 HA ASN A 13 3.504 2.865 10.664 1.00 1.00 H new ATOM 0 HB2 ASN A 13 3.054 1.850 13.063 1.00 1.00 H new ATOM 0 HB3 ASN A 13 2.901 0.334 12.197 1.00 1.00 H new ATOM 0 HD21 ASN A 13 6.411 0.236 13.036 1.00 1.00 H new ATOM 0 HD22 ASN A 13 4.804 -0.135 13.669 1.00 1.00 H new ATOM 173 N ALA A 14 1.568 0.364 9.751 1.00 1.00 N ATOM 174 CA ALA A 14 1.289 -0.584 8.679 1.00 1.00 C ATOM 175 C ALA A 14 0.914 0.126 7.374 1.00 1.00 C ATOM 176 O ALA A 14 0.300 -0.478 6.490 1.00 1.00 O ATOM 177 CB ALA A 14 0.175 -1.532 9.101 1.00 1.00 C ATOM 0 H ALA A 14 0.856 0.391 10.481 1.00 1.00 H new ATOM 0 HA ALA A 14 2.200 -1.153 8.493 1.00 1.00 H new ATOM 0 HB1 ALA A 14 -0.028 -2.237 8.295 1.00 1.00 H new ATOM 0 HB2 ALA A 14 0.481 -2.079 9.993 1.00 1.00 H new ATOM 0 HB3 ALA A 14 -0.727 -0.960 9.318 1.00 1.00 H new ATOM 183 N ASP A 15 1.277 1.409 7.262 1.00 1.00 N ATOM 184 CA ASP A 15 0.967 2.212 6.081 1.00 1.00 C ATOM 185 C ASP A 15 1.109 1.407 4.797 1.00 1.00 C ATOM 186 O ASP A 15 0.210 1.405 3.958 1.00 1.00 O ATOM 187 CB ASP A 15 1.888 3.433 6.027 1.00 1.00 C ATOM 188 CG ASP A 15 1.236 4.680 6.591 1.00 1.00 C ATOM 189 OD1 ASP A 15 0.179 5.087 6.065 1.00 1.00 O ATOM 190 OD2 ASP A 15 1.782 5.249 7.559 1.00 1.00 O ATOM 0 H ASP A 15 1.790 1.914 7.984 1.00 1.00 H new ATOM 0 HA ASP A 15 -0.071 2.533 6.162 1.00 1.00 H new ATOM 0 HB2 ASP A 15 2.800 3.220 6.585 1.00 1.00 H new ATOM 0 HB3 ASP A 15 2.182 3.617 4.993 1.00 1.00 H new ATOM 195 N CYS A 16 2.234 0.721 4.647 1.00 1.00 N ATOM 196 CA CYS A 16 2.469 -0.086 3.459 1.00 1.00 C ATOM 197 C CYS A 16 3.817 -0.783 3.523 1.00 1.00 C ATOM 198 O CYS A 16 4.861 -0.147 3.673 1.00 1.00 O ATOM 199 CB CYS A 16 2.386 0.777 2.206 1.00 1.00 C ATOM 200 SG CYS A 16 1.414 0.046 0.850 1.00 1.00 S ATOM 0 H CYS A 16 2.993 0.707 5.328 1.00 1.00 H new ATOM 0 HA CYS A 16 1.693 -0.851 3.417 1.00 1.00 H new ATOM 0 HB2 CYS A 16 1.949 1.740 2.471 1.00 1.00 H new ATOM 0 HB3 CYS A 16 3.396 0.973 1.847 1.00 1.00 H new ATOM 205 N CYS A 17 3.776 -2.097 3.408 1.00 1.00 N ATOM 206 CA CYS A 17 4.985 -2.915 3.451 1.00 1.00 C ATOM 207 C CYS A 17 5.959 -2.533 2.340 1.00 1.00 C ATOM 208 O CYS A 17 5.637 -1.739 1.456 1.00 1.00 O ATOM 209 CB CYS A 17 4.638 -4.400 3.347 1.00 1.00 C ATOM 210 SG CYS A 17 5.023 -5.356 4.849 1.00 1.00 S ATOM 0 H CYS A 17 2.915 -2.629 3.283 1.00 1.00 H new ATOM 0 HA CYS A 17 5.469 -2.728 4.410 1.00 1.00 H new ATOM 0 HB2 CYS A 17 3.575 -4.500 3.127 1.00 1.00 H new ATOM 0 HB3 CYS A 17 5.179 -4.831 2.505 1.00 1.00 H new ATOM 215 N GLU A 18 7.157 -3.104 2.407 1.00 1.00 N ATOM 216 CA GLU A 18 8.205 -2.837 1.429 1.00 1.00 C ATOM 217 C GLU A 18 7.896 -3.453 0.062 1.00 1.00 C ATOM 218 O GLU A 18 8.660 -4.278 -0.440 1.00 1.00 O ATOM 219 CB GLU A 18 9.546 -3.363 1.948 1.00 1.00 C ATOM 220 CG GLU A 18 9.607 -4.878 2.052 1.00 1.00 C ATOM 221 CD GLU A 18 10.467 -5.348 3.210 1.00 1.00 C ATOM 222 OE1 GLU A 18 10.191 -4.941 4.358 1.00 1.00 O ATOM 223 OE2 GLU A 18 11.416 -6.122 2.968 1.00 1.00 O ATOM 0 H GLU A 18 7.428 -3.762 3.138 1.00 1.00 H new ATOM 0 HA GLU A 18 8.257 -1.757 1.293 1.00 1.00 H new ATOM 0 HB2 GLU A 18 10.342 -3.020 1.286 1.00 1.00 H new ATOM 0 HB3 GLU A 18 9.740 -2.932 2.930 1.00 1.00 H new ATOM 0 HG2 GLU A 18 8.597 -5.271 2.171 1.00 1.00 H new ATOM 0 HG3 GLU A 18 10.001 -5.287 1.122 1.00 1.00 H new ATOM 230 N GLY A 19 6.786 -3.043 -0.544 1.00 1.00 N ATOM 231 CA GLY A 19 6.423 -3.561 -1.849 1.00 1.00 C ATOM 232 C GLY A 19 5.593 -2.567 -2.630 1.00 1.00 C ATOM 233 O GLY A 19 6.038 -2.027 -3.643 1.00 1.00 O ATOM 0 H GLY A 19 6.133 -2.363 -0.155 1.00 1.00 H new ATOM 0 HA2 GLY A 19 7.326 -3.802 -2.410 1.00 1.00 H new ATOM 0 HA3 GLY A 19 5.864 -4.489 -1.730 1.00 1.00 H new ATOM 237 N TYR A 20 4.388 -2.320 -2.142 1.00 1.00 N ATOM 238 CA TYR A 20 3.478 -1.381 -2.769 1.00 1.00 C ATOM 239 C TYR A 20 3.724 0.035 -2.248 1.00 1.00 C ATOM 240 O TYR A 20 4.407 0.223 -1.242 1.00 1.00 O ATOM 241 CB TYR A 20 2.018 -1.798 -2.542 1.00 1.00 C ATOM 242 CG TYR A 20 1.786 -2.847 -1.470 1.00 1.00 C ATOM 243 CD1 TYR A 20 2.342 -2.734 -0.201 1.00 1.00 C ATOM 244 CD2 TYR A 20 0.998 -3.959 -1.741 1.00 1.00 C ATOM 245 CE1 TYR A 20 2.120 -3.698 0.763 1.00 1.00 C ATOM 246 CE2 TYR A 20 0.770 -4.926 -0.781 1.00 1.00 C ATOM 247 CZ TYR A 20 1.333 -4.791 0.469 1.00 1.00 C ATOM 248 OH TYR A 20 1.110 -5.753 1.427 1.00 1.00 O ATOM 0 H TYR A 20 4.016 -2.764 -1.303 1.00 1.00 H new ATOM 0 HA TYR A 20 3.667 -1.389 -3.842 1.00 1.00 H new ATOM 0 HB2 TYR A 20 1.443 -0.909 -2.283 1.00 1.00 H new ATOM 0 HB3 TYR A 20 1.617 -2.174 -3.483 1.00 1.00 H new ATOM 0 HD1 TYR A 20 2.958 -1.879 0.035 1.00 1.00 H new ATOM 0 HD2 TYR A 20 0.556 -4.069 -2.720 1.00 1.00 H new ATOM 0 HE1 TYR A 20 2.561 -3.596 1.743 1.00 1.00 H new ATOM 0 HE2 TYR A 20 0.154 -5.783 -1.009 1.00 1.00 H new ATOM 0 HH TYR A 20 0.872 -5.322 2.274 1.00 1.00 H new ATOM 258 N VAL A 21 3.175 1.029 -2.944 1.00 1.00 N ATOM 259 CA VAL A 21 3.353 2.425 -2.549 1.00 1.00 C ATOM 260 C VAL A 21 2.297 2.854 -1.537 1.00 1.00 C ATOM 261 O VAL A 21 1.396 2.086 -1.210 1.00 1.00 O ATOM 262 CB VAL A 21 3.292 3.366 -3.767 1.00 1.00 C ATOM 263 CG1 VAL A 21 4.452 3.093 -4.712 1.00 1.00 C ATOM 264 CG2 VAL A 21 1.961 3.221 -4.489 1.00 1.00 C ATOM 0 H VAL A 21 2.606 0.895 -3.780 1.00 1.00 H new ATOM 0 HA VAL A 21 4.339 2.497 -2.091 1.00 1.00 H new ATOM 0 HB VAL A 21 3.376 4.393 -3.413 1.00 1.00 H new ATOM 0 HG11 VAL A 21 4.392 3.767 -5.566 1.00 1.00 H new ATOM 0 HG12 VAL A 21 5.394 3.254 -4.188 1.00 1.00 H new ATOM 0 HG13 VAL A 21 4.403 2.061 -5.060 1.00 1.00 H new ATOM 0 HG21 VAL A 21 1.937 3.894 -5.346 1.00 1.00 H new ATOM 0 HG22 VAL A 21 1.843 2.193 -4.831 1.00 1.00 H new ATOM 0 HG23 VAL A 21 1.148 3.472 -3.808 1.00 1.00 H new ATOM 274 N CYS A 22 2.413 4.084 -1.043 1.00 1.00 N ATOM 275 CA CYS A 22 1.459 4.601 -0.067 1.00 1.00 C ATOM 276 C CYS A 22 0.639 5.744 -0.650 1.00 1.00 C ATOM 277 O CYS A 22 0.205 6.645 0.068 1.00 1.00 O ATOM 278 CB CYS A 22 2.179 5.061 1.202 1.00 1.00 C ATOM 279 SG CYS A 22 1.063 5.468 2.587 1.00 1.00 S ATOM 0 H CYS A 22 3.153 4.737 -1.301 1.00 1.00 H new ATOM 0 HA CYS A 22 0.778 3.790 0.191 1.00 1.00 H new ATOM 0 HB2 CYS A 22 2.866 4.277 1.521 1.00 1.00 H new ATOM 0 HB3 CYS A 22 2.783 5.937 0.967 1.00 1.00 H new ATOM 284 N ARG A 23 0.414 5.685 -1.953 1.00 1.00 N ATOM 285 CA ARG A 23 -0.375 6.699 -2.641 1.00 1.00 C ATOM 286 C ARG A 23 -1.843 6.567 -2.237 1.00 1.00 C ATOM 287 O ARG A 23 -2.141 6.061 -1.155 1.00 1.00 O ATOM 288 CB ARG A 23 -0.203 6.555 -4.153 1.00 1.00 C ATOM 289 CG ARG A 23 1.180 6.951 -4.633 1.00 1.00 C ATOM 290 CD ARG A 23 1.266 6.936 -6.148 1.00 1.00 C ATOM 291 NE ARG A 23 2.509 7.531 -6.633 1.00 1.00 N ATOM 292 CZ ARG A 23 2.722 8.843 -6.713 1.00 1.00 C ATOM 293 NH1 ARG A 23 1.778 9.699 -6.341 1.00 1.00 N ATOM 294 NH2 ARG A 23 3.881 9.300 -7.166 1.00 1.00 N ATOM 0 H ARG A 23 0.767 4.944 -2.558 1.00 1.00 H new ATOM 0 HA ARG A 23 -0.028 7.692 -2.355 1.00 1.00 H new ATOM 0 HB2 ARG A 23 -0.398 5.521 -4.438 1.00 1.00 H new ATOM 0 HB3 ARG A 23 -0.947 7.171 -4.658 1.00 1.00 H new ATOM 0 HG2 ARG A 23 1.424 7.947 -4.263 1.00 1.00 H new ATOM 0 HG3 ARG A 23 1.920 6.267 -4.218 1.00 1.00 H new ATOM 0 HD2 ARG A 23 1.193 5.909 -6.505 1.00 1.00 H new ATOM 0 HD3 ARG A 23 0.418 7.479 -6.564 1.00 1.00 H new ATOM 0 HE ARG A 23 3.258 6.904 -6.928 1.00 1.00 H new ATOM 0 HH11 ARG A 23 0.884 9.353 -5.992 1.00 1.00 H new ATOM 0 HH12 ARG A 23 1.946 10.703 -6.404 1.00 1.00 H new ATOM 0 HH21 ARG A 23 4.610 8.647 -7.453 1.00 1.00 H new ATOM 0 HH22 ARG A 23 4.044 10.305 -7.227 1.00 1.00 H new ATOM 308 N LEU A 24 -2.765 6.999 -3.101 1.00 1.00 N ATOM 309 CA LEU A 24 -4.191 6.890 -2.801 1.00 1.00 C ATOM 310 C LEU A 24 -4.520 5.483 -2.304 1.00 1.00 C ATOM 311 O LEU A 24 -5.444 5.286 -1.515 1.00 1.00 O ATOM 312 CB LEU A 24 -5.024 7.216 -4.042 1.00 1.00 C ATOM 313 CG LEU A 24 -4.751 8.586 -4.664 1.00 1.00 C ATOM 314 CD1 LEU A 24 -4.947 8.537 -6.172 1.00 1.00 C ATOM 315 CD2 LEU A 24 -5.652 9.642 -4.042 1.00 1.00 C ATOM 0 H LEU A 24 -2.551 7.423 -4.004 1.00 1.00 H new ATOM 0 HA LEU A 24 -4.436 7.607 -2.018 1.00 1.00 H new ATOM 0 HB2 LEU A 24 -4.841 6.449 -4.795 1.00 1.00 H new ATOM 0 HB3 LEU A 24 -6.080 7.158 -3.778 1.00 1.00 H new ATOM 0 HG LEU A 24 -3.714 8.856 -4.462 1.00 1.00 H new ATOM 0 HD11 LEU A 24 -4.748 9.521 -6.597 1.00 1.00 H new ATOM 0 HD12 LEU A 24 -4.260 7.809 -6.605 1.00 1.00 H new ATOM 0 HD13 LEU A 24 -5.973 8.245 -6.396 1.00 1.00 H new ATOM 0 HD21 LEU A 24 -5.444 10.611 -4.496 1.00 1.00 H new ATOM 0 HD22 LEU A 24 -6.695 9.377 -4.213 1.00 1.00 H new ATOM 0 HD23 LEU A 24 -5.463 9.696 -2.970 1.00 1.00 H new ATOM 327 N TRP A 25 -3.735 4.513 -2.767 1.00 1.00 N ATOM 328 CA TRP A 25 -3.903 3.120 -2.376 1.00 1.00 C ATOM 329 C TRP A 25 -2.551 2.474 -2.145 1.00 1.00 C ATOM 330 O TRP A 25 -1.516 3.008 -2.544 1.00 1.00 O ATOM 331 CB TRP A 25 -4.630 2.310 -3.461 1.00 1.00 C ATOM 332 CG TRP A 25 -4.822 3.041 -4.755 1.00 1.00 C ATOM 333 CD1 TRP A 25 -4.083 2.875 -5.889 1.00 1.00 C ATOM 334 CD2 TRP A 25 -5.802 4.041 -5.057 1.00 1.00 C ATOM 335 NE1 TRP A 25 -4.535 3.707 -6.878 1.00 1.00 N ATOM 336 CE2 TRP A 25 -5.592 4.436 -6.394 1.00 1.00 C ATOM 337 CE3 TRP A 25 -6.834 4.642 -4.330 1.00 1.00 C ATOM 338 CZ2 TRP A 25 -6.378 5.402 -7.016 1.00 1.00 C ATOM 339 CZ3 TRP A 25 -7.613 5.601 -4.950 1.00 1.00 C ATOM 340 CH2 TRP A 25 -7.382 5.973 -6.281 1.00 1.00 C ATOM 0 H TRP A 25 -2.968 4.672 -3.421 1.00 1.00 H new ATOM 0 HA TRP A 25 -4.497 3.116 -1.462 1.00 1.00 H new ATOM 0 HB2 TRP A 25 -4.067 1.397 -3.654 1.00 1.00 H new ATOM 0 HB3 TRP A 25 -5.606 2.009 -3.080 1.00 1.00 H new ATOM 0 HD1 TRP A 25 -3.258 2.185 -5.992 1.00 1.00 H new ATOM 0 HE1 TRP A 25 -4.149 3.774 -7.820 1.00 1.00 H new ATOM 0 HE3 TRP A 25 -7.019 4.362 -3.303 1.00 1.00 H new ATOM 0 HZ2 TRP A 25 -6.202 5.691 -8.042 1.00 1.00 H new ATOM 0 HZ3 TRP A 25 -8.414 6.072 -4.399 1.00 1.00 H new ATOM 0 HH2 TRP A 25 -8.009 6.725 -6.736 1.00 1.00 H new ATOM 351 N CYS A 26 -2.573 1.296 -1.545 1.00 1.00 N ATOM 352 CA CYS A 26 -1.359 0.548 -1.317 1.00 1.00 C ATOM 353 C CYS A 26 -1.109 -0.350 -2.522 1.00 1.00 C ATOM 354 O CYS A 26 -0.963 -1.566 -2.399 1.00 1.00 O ATOM 355 CB CYS A 26 -1.464 -0.274 -0.035 1.00 1.00 C ATOM 356 SG CYS A 26 -0.516 0.409 1.362 1.00 1.00 S ATOM 0 H CYS A 26 -3.421 0.841 -1.208 1.00 1.00 H new ATOM 0 HA CYS A 26 -0.521 1.234 -1.194 1.00 1.00 H new ATOM 0 HB2 CYS A 26 -2.513 -0.348 0.252 1.00 1.00 H new ATOM 0 HB3 CYS A 26 -1.117 -1.287 -0.236 1.00 1.00 H new ATOM 361 N LYS A 27 -1.114 0.273 -3.696 1.00 1.00 N ATOM 362 CA LYS A 27 -0.914 -0.423 -4.961 1.00 1.00 C ATOM 363 C LYS A 27 0.534 -0.852 -5.138 1.00 1.00 C ATOM 364 O LYS A 27 1.445 -0.243 -4.578 1.00 1.00 O ATOM 365 CB LYS A 27 -1.332 0.468 -6.128 1.00 1.00 C ATOM 366 CG LYS A 27 -0.658 1.831 -6.123 1.00 1.00 C ATOM 367 CD LYS A 27 0.102 2.081 -7.415 1.00 1.00 C ATOM 368 CE LYS A 27 0.399 3.559 -7.611 1.00 1.00 C ATOM 369 NZ LYS A 27 0.420 3.934 -9.053 1.00 1.00 N ATOM 0 H LYS A 27 -1.257 1.278 -3.797 1.00 1.00 H new ATOM 0 HA LYS A 27 -1.536 -1.318 -4.946 1.00 1.00 H new ATOM 0 HB2 LYS A 27 -1.099 -0.040 -7.064 1.00 1.00 H new ATOM 0 HB3 LYS A 27 -2.413 0.606 -6.100 1.00 1.00 H new ATOM 0 HG2 LYS A 27 -1.409 2.609 -5.985 1.00 1.00 H new ATOM 0 HG3 LYS A 27 0.027 1.896 -5.278 1.00 1.00 H new ATOM 0 HD2 LYS A 27 1.036 1.520 -7.403 1.00 1.00 H new ATOM 0 HD3 LYS A 27 -0.481 1.711 -8.258 1.00 1.00 H new ATOM 0 HE2 LYS A 27 -0.354 4.153 -7.092 1.00 1.00 H new ATOM 0 HE3 LYS A 27 1.361 3.799 -7.159 1.00 1.00 H new ATOM 0 HZ1 LYS A 27 1.395 4.153 -9.341 1.00 1.00 H new ATOM 0 HZ2 LYS A 27 0.060 3.142 -9.623 1.00 1.00 H new ATOM 0 HZ3 LYS A 27 -0.181 4.769 -9.203 1.00 1.00 H new ATOM 383 N LEU A 28 0.744 -1.880 -5.951 1.00 1.00 N ATOM 384 CA LEU A 28 2.087 -2.368 -6.231 1.00 1.00 C ATOM 385 C LEU A 28 2.970 -1.242 -6.741 1.00 1.00 C ATOM 386 O LEU A 28 2.487 -0.186 -7.145 1.00 1.00 O ATOM 387 CB LEU A 28 2.038 -3.501 -7.259 1.00 1.00 C ATOM 388 CG LEU A 28 1.860 -4.901 -6.670 1.00 1.00 C ATOM 389 CD1 LEU A 28 0.406 -5.143 -6.298 1.00 1.00 C ATOM 390 CD2 LEU A 28 2.344 -5.956 -7.653 1.00 1.00 C ATOM 0 H LEU A 28 0.001 -2.391 -6.428 1.00 1.00 H new ATOM 0 HA LEU A 28 2.512 -2.751 -5.303 1.00 1.00 H new ATOM 0 HB2 LEU A 28 1.219 -3.308 -7.952 1.00 1.00 H new ATOM 0 HB3 LEU A 28 2.959 -3.483 -7.842 1.00 1.00 H new ATOM 0 HG LEU A 28 2.461 -4.973 -5.764 1.00 1.00 H new ATOM 0 HD11 LEU A 28 0.299 -6.144 -5.881 1.00 1.00 H new ATOM 0 HD12 LEU A 28 0.092 -4.406 -5.559 1.00 1.00 H new ATOM 0 HD13 LEU A 28 -0.217 -5.052 -7.188 1.00 1.00 H new ATOM 0 HD21 LEU A 28 2.210 -6.947 -7.219 1.00 1.00 H new ATOM 0 HD22 LEU A 28 1.769 -5.884 -8.576 1.00 1.00 H new ATOM 0 HD23 LEU A 28 3.400 -5.794 -7.870 1.00 1.00 H new ATOM 402 N ASP A 29 4.264 -1.485 -6.702 1.00 1.00 N ATOM 403 CA ASP A 29 5.252 -0.507 -7.148 1.00 1.00 C ATOM 404 C ASP A 29 5.033 -0.135 -8.612 1.00 1.00 C ATOM 405 O ASP A 29 5.771 -0.576 -9.493 1.00 1.00 O ATOM 406 CB ASP A 29 6.667 -1.056 -6.955 1.00 1.00 C ATOM 407 CG ASP A 29 7.698 0.044 -6.794 1.00 1.00 C ATOM 408 OD1 ASP A 29 7.444 0.987 -6.016 1.00 1.00 O ATOM 409 OD2 ASP A 29 8.759 -0.038 -7.447 1.00 1.00 O ATOM 0 H ASP A 29 4.665 -2.359 -6.363 1.00 1.00 H new ATOM 0 HA ASP A 29 5.132 0.392 -6.544 1.00 1.00 H new ATOM 0 HB2 ASP A 29 6.687 -1.700 -6.076 1.00 1.00 H new ATOM 0 HB3 ASP A 29 6.933 -1.677 -7.811 1.00 1.00 H new ATOM 414 N TRP A 30 4.013 0.678 -8.861 1.00 1.00 N ATOM 415 CA TRP A 30 3.690 1.112 -10.215 1.00 1.00 C ATOM 416 C TRP A 30 4.749 2.073 -10.746 1.00 1.00 C ATOM 417 O TRP A 30 5.715 1.597 -11.378 1.00 1.00 O ATOM 418 CB TRP A 30 2.312 1.779 -10.239 1.00 1.00 C ATOM 419 CG TRP A 30 1.290 1.000 -11.009 1.00 1.00 C ATOM 420 CD1 TRP A 30 1.045 1.074 -12.350 1.00 1.00 C ATOM 421 CD2 TRP A 30 0.374 0.029 -10.486 1.00 1.00 C ATOM 422 NE1 TRP A 30 0.035 0.210 -12.694 1.00 1.00 N ATOM 423 CE2 TRP A 30 -0.393 -0.444 -11.568 1.00 1.00 C ATOM 424 CE3 TRP A 30 0.129 -0.489 -9.209 1.00 1.00 C ATOM 425 CZ2 TRP A 30 -1.387 -1.407 -11.412 1.00 1.00 C ATOM 426 CZ3 TRP A 30 -0.858 -1.445 -9.058 1.00 1.00 C ATOM 427 CH2 TRP A 30 -1.604 -1.896 -10.154 1.00 1.00 C ATOM 428 OXT TRP A 30 4.603 3.294 -10.526 1.00 1.00 O ATOM 0 H TRP A 30 3.394 1.051 -8.141 1.00 1.00 H new ATOM 0 HA TRP A 30 3.672 0.234 -10.861 1.00 1.00 H new ATOM 0 HB2 TRP A 30 1.962 1.911 -9.215 1.00 1.00 H new ATOM 0 HB3 TRP A 30 2.405 2.774 -10.675 1.00 1.00 H new ATOM 0 HD1 TRP A 30 1.569 1.718 -13.040 1.00 1.00 H new ATOM 0 HE1 TRP A 30 -0.336 0.076 -13.635 1.00 1.00 H new ATOM 0 HE3 TRP A 30 0.700 -0.148 -8.358 1.00 1.00 H new ATOM 0 HZ2 TRP A 30 -1.966 -1.755 -12.255 1.00 1.00 H new ATOM 0 HZ3 TRP A 30 -1.057 -1.851 -8.077 1.00 1.00 H new ATOM 0 HH2 TRP A 30 -2.367 -2.646 -10.002 1.00 1.00 H new TER 439 TRP A 30