USER MOD reduce.3.24.130724 H: found=0, std=0, add=220, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 220 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 TYR OH : rot 64:sc= 0.138 USER MOD Single : A 8 LYS NZ :NH3+ -167:sc= 1.09 (180deg=1.07) USER MOD Single : A 10 HIS : no HD1:sc= -0.503 K(o=-0.5,f=-1.1) USER MOD Single : A 12 LYS NZ :NH3+ -124:sc= -0.158 (180deg=-1.07) USER MOD Single : A 20 THR OG1 : rot 180:sc= 0.0512 USER MOD Single : A 27 TYR OH : rot 180:sc= -0.0225 USER MOD ----------------------------------------------------------------- ATOM 29 N LEU A 3 1.393 9.351 4.284 1.00 0.00 N ATOM 30 CA LEU A 3 1.833 8.217 5.077 1.00 0.00 C ATOM 31 C LEU A 3 1.433 6.915 4.397 1.00 0.00 C ATOM 32 O LEU A 3 0.270 6.729 4.034 1.00 0.00 O ATOM 33 CB LEU A 3 1.232 8.285 6.484 1.00 0.00 C ATOM 34 CG LEU A 3 1.668 7.168 7.436 1.00 0.00 C ATOM 35 CD1 LEU A 3 3.164 7.241 7.700 1.00 0.00 C ATOM 36 CD2 LEU A 3 0.891 7.250 8.741 1.00 0.00 C ATOM 0 HA LEU A 3 2.919 8.251 5.161 1.00 0.00 H new ATOM 0 HB2 LEU A 3 1.498 9.244 6.929 1.00 0.00 H new ATOM 0 HB3 LEU A 3 0.146 8.264 6.399 1.00 0.00 H new ATOM 0 HG LEU A 3 1.451 6.210 6.964 1.00 0.00 H new ATOM 0 HD11 LEU A 3 3.453 6.439 8.379 1.00 0.00 H new ATOM 0 HD12 LEU A 3 3.705 7.134 6.760 1.00 0.00 H new ATOM 0 HD13 LEU A 3 3.407 8.203 8.151 1.00 0.00 H new ATOM 0 HD21 LEU A 3 1.213 6.449 9.407 1.00 0.00 H new ATOM 0 HD22 LEU A 3 1.077 8.213 9.216 1.00 0.00 H new ATOM 0 HD23 LEU A 3 -0.175 7.146 8.537 1.00 0.00 H new ATOM 48 N CYS A 4 2.396 6.025 4.225 1.00 0.00 N ATOM 49 CA CYS A 4 2.149 4.738 3.592 1.00 0.00 C ATOM 50 C CYS A 4 1.389 3.813 4.534 1.00 0.00 C ATOM 51 O CYS A 4 1.325 4.056 5.739 1.00 0.00 O ATOM 52 CB CYS A 4 3.461 4.085 3.178 1.00 0.00 C ATOM 53 SG CYS A 4 4.477 5.092 2.050 1.00 0.00 S ATOM 0 H CYS A 4 3.363 6.171 4.517 1.00 0.00 H new ATOM 0 HA CYS A 4 1.543 4.911 2.703 1.00 0.00 H new ATOM 0 HB2 CYS A 4 4.042 3.865 4.073 1.00 0.00 H new ATOM 0 HB3 CYS A 4 3.243 3.131 2.698 1.00 0.00 H new ATOM 58 N TYR A 5 0.813 2.755 3.986 1.00 0.00 N ATOM 59 CA TYR A 5 0.056 1.809 4.789 1.00 0.00 C ATOM 60 C TYR A 5 0.113 0.398 4.233 1.00 0.00 C ATOM 61 O TYR A 5 0.006 0.168 3.025 1.00 0.00 O ATOM 62 CB TYR A 5 -1.401 2.271 4.950 1.00 0.00 C ATOM 63 CG TYR A 5 -2.011 2.907 3.715 1.00 0.00 C ATOM 64 CD1 TYR A 5 -2.300 2.161 2.576 1.00 0.00 C ATOM 65 CD2 TYR A 5 -2.312 4.262 3.701 1.00 0.00 C ATOM 66 CE1 TYR A 5 -2.867 2.751 1.461 1.00 0.00 C ATOM 67 CE2 TYR A 5 -2.880 4.857 2.593 1.00 0.00 C ATOM 68 CZ TYR A 5 -3.155 4.100 1.477 1.00 0.00 C ATOM 69 OH TYR A 5 -3.727 4.696 0.374 1.00 0.00 O ATOM 0 H TYR A 5 0.855 2.530 2.992 1.00 0.00 H new ATOM 0 HA TYR A 5 0.526 1.783 5.772 1.00 0.00 H new ATOM 0 HB2 TYR A 5 -2.009 1.413 5.237 1.00 0.00 H new ATOM 0 HB3 TYR A 5 -1.451 2.986 5.771 1.00 0.00 H new ATOM 0 HD1 TYR A 5 -2.078 1.104 2.563 1.00 0.00 H new ATOM 0 HD2 TYR A 5 -2.098 4.862 4.573 1.00 0.00 H new ATOM 0 HE1 TYR A 5 -3.083 2.159 0.584 1.00 0.00 H new ATOM 0 HE2 TYR A 5 -3.108 5.913 2.602 1.00 0.00 H new ATOM 0 HH TYR A 5 -4.619 4.319 0.224 1.00 0.00 H new ATOM 79 N CYS A 6 0.275 -0.539 5.151 1.00 0.00 N ATOM 80 CA CYS A 6 0.331 -1.948 4.830 1.00 0.00 C ATOM 81 C CYS A 6 -1.085 -2.500 4.850 1.00 0.00 C ATOM 82 O CYS A 6 -1.794 -2.338 5.847 1.00 0.00 O ATOM 83 CB CYS A 6 1.195 -2.672 5.856 1.00 0.00 C ATOM 84 SG CYS A 6 1.376 -4.456 5.575 1.00 0.00 S ATOM 0 H CYS A 6 0.372 -0.338 6.146 1.00 0.00 H new ATOM 0 HA CYS A 6 0.769 -2.096 3.843 1.00 0.00 H new ATOM 0 HB2 CYS A 6 2.185 -2.217 5.862 1.00 0.00 H new ATOM 0 HB3 CYS A 6 0.767 -2.516 6.846 1.00 0.00 H new ATOM 89 N ARG A 7 -1.519 -3.118 3.765 1.00 0.00 N ATOM 90 CA ARG A 7 -2.876 -3.643 3.702 1.00 0.00 C ATOM 91 C ARG A 7 -2.920 -5.071 3.176 1.00 0.00 C ATOM 92 O ARG A 7 -2.204 -5.431 2.243 1.00 0.00 O ATOM 93 CB ARG A 7 -3.766 -2.759 2.814 1.00 0.00 C ATOM 94 CG ARG A 7 -3.867 -1.301 3.253 1.00 0.00 C ATOM 95 CD ARG A 7 -4.240 -1.170 4.722 1.00 0.00 C ATOM 96 NE ARG A 7 -5.429 -1.949 5.074 1.00 0.00 N ATOM 97 CZ ARG A 7 -5.841 -2.147 6.329 1.00 0.00 C ATOM 98 NH1 ARG A 7 -5.159 -1.627 7.344 1.00 0.00 N ATOM 99 NH2 ARG A 7 -6.926 -2.879 6.570 1.00 0.00 N ATOM 0 H ARG A 7 -0.961 -3.268 2.924 1.00 0.00 H new ATOM 0 HA ARG A 7 -3.252 -3.640 4.725 1.00 0.00 H new ATOM 0 HB2 ARG A 7 -3.382 -2.790 1.794 1.00 0.00 H new ATOM 0 HB3 ARG A 7 -4.769 -3.186 2.790 1.00 0.00 H new ATOM 0 HG2 ARG A 7 -2.914 -0.803 3.076 1.00 0.00 H new ATOM 0 HG3 ARG A 7 -4.612 -0.790 2.643 1.00 0.00 H new ATOM 0 HD2 ARG A 7 -3.401 -1.497 5.336 1.00 0.00 H new ATOM 0 HD3 ARG A 7 -4.416 -0.120 4.956 1.00 0.00 H new ATOM 0 HE ARG A 7 -5.973 -2.364 4.318 1.00 0.00 H new ATOM 0 HH11 ARG A 7 -4.320 -1.076 7.165 1.00 0.00 H new ATOM 0 HH12 ARG A 7 -5.475 -1.779 8.302 1.00 0.00 H new ATOM 0 HH21 ARG A 7 -7.446 -3.291 5.795 1.00 0.00 H new ATOM 0 HH22 ARG A 7 -7.238 -3.028 7.530 1.00 0.00 H new ATOM 113 N LYS A 8 -3.798 -5.871 3.771 1.00 0.00 N ATOM 114 CA LYS A 8 -3.990 -7.256 3.365 1.00 0.00 C ATOM 115 C LYS A 8 -5.005 -7.308 2.226 1.00 0.00 C ATOM 116 O LYS A 8 -6.007 -8.018 2.275 1.00 0.00 O ATOM 117 CB LYS A 8 -4.450 -8.090 4.562 1.00 0.00 C ATOM 118 CG LYS A 8 -4.524 -9.590 4.299 1.00 0.00 C ATOM 119 CD LYS A 8 -3.167 -10.154 3.928 1.00 0.00 C ATOM 120 CE LYS A 8 -3.182 -11.671 3.878 1.00 0.00 C ATOM 121 NZ LYS A 8 -1.811 -12.225 3.711 1.00 0.00 N ATOM 0 H LYS A 8 -4.394 -5.578 4.545 1.00 0.00 H new ATOM 0 HA LYS A 8 -3.049 -7.676 3.009 1.00 0.00 H new ATOM 0 HB2 LYS A 8 -3.769 -7.913 5.394 1.00 0.00 H new ATOM 0 HB3 LYS A 8 -5.434 -7.740 4.875 1.00 0.00 H new ATOM 0 HG2 LYS A 8 -4.901 -10.098 5.187 1.00 0.00 H new ATOM 0 HG3 LYS A 8 -5.233 -9.785 3.495 1.00 0.00 H new ATOM 0 HD2 LYS A 8 -2.863 -9.761 2.958 1.00 0.00 H new ATOM 0 HD3 LYS A 8 -2.424 -9.821 4.653 1.00 0.00 H new ATOM 0 HE2 LYS A 8 -3.624 -12.062 4.794 1.00 0.00 H new ATOM 0 HE3 LYS A 8 -3.813 -12.003 3.053 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 -1.872 -13.233 3.461 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 -1.318 -11.710 2.954 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 -1.283 -12.120 4.601 1.00 0.00 H new ATOM 135 N GLY A 9 -4.725 -6.524 1.208 1.00 0.00 N ATOM 136 CA GLY A 9 -5.584 -6.442 0.046 1.00 0.00 C ATOM 137 C GLY A 9 -5.020 -5.481 -0.975 1.00 0.00 C ATOM 138 O GLY A 9 -3.810 -5.310 -1.050 1.00 0.00 O ATOM 0 H GLY A 9 -3.899 -5.927 1.162 1.00 0.00 H new ATOM 0 HA2 GLY A 9 -5.694 -7.430 -0.401 1.00 0.00 H new ATOM 0 HA3 GLY A 9 -6.580 -6.116 0.347 1.00 0.00 H new ATOM 142 N HIS A 10 -5.880 -4.837 -1.753 1.00 0.00 N ATOM 143 CA HIS A 10 -5.411 -3.888 -2.761 1.00 0.00 C ATOM 144 C HIS A 10 -5.347 -2.468 -2.195 1.00 0.00 C ATOM 145 O HIS A 10 -5.312 -1.492 -2.943 1.00 0.00 O ATOM 146 CB HIS A 10 -6.309 -3.942 -4.006 1.00 0.00 C ATOM 147 CG HIS A 10 -5.756 -3.202 -5.191 1.00 0.00 C ATOM 148 ND1 HIS A 10 -4.530 -3.491 -5.759 1.00 0.00 N ATOM 149 CD2 HIS A 10 -6.268 -2.176 -5.914 1.00 0.00 C ATOM 150 CE1 HIS A 10 -4.314 -2.676 -6.775 1.00 0.00 C ATOM 151 NE2 HIS A 10 -5.353 -1.870 -6.891 1.00 0.00 N ATOM 0 H HIS A 10 -6.893 -4.950 -1.709 1.00 0.00 H new ATOM 0 HA HIS A 10 -4.400 -4.173 -3.052 1.00 0.00 H new ATOM 0 HB2 HIS A 10 -6.467 -4.984 -4.283 1.00 0.00 H new ATOM 0 HB3 HIS A 10 -7.286 -3.528 -3.755 1.00 0.00 H new ATOM 0 HD2 HIS A 10 -7.219 -1.690 -5.752 1.00 0.00 H new ATOM 0 HE1 HIS A 10 -3.436 -2.670 -7.404 1.00 0.00 H new ATOM 0 HE2 HIS A 10 -5.459 -1.138 -7.593 1.00 0.00 H new ATOM 159 N CYS A 11 -5.301 -2.382 -0.870 1.00 0.00 N ATOM 160 CA CYS A 11 -5.211 -1.105 -0.154 1.00 0.00 C ATOM 161 C CYS A 11 -6.468 -0.242 -0.318 1.00 0.00 C ATOM 162 O CYS A 11 -7.094 -0.207 -1.375 1.00 0.00 O ATOM 163 CB CYS A 11 -3.964 -0.335 -0.598 1.00 0.00 C ATOM 164 SG CYS A 11 -2.406 -1.218 -0.254 1.00 0.00 S ATOM 0 H CYS A 11 -5.325 -3.196 -0.256 1.00 0.00 H new ATOM 0 HA CYS A 11 -5.131 -1.339 0.908 1.00 0.00 H new ATOM 0 HB2 CYS A 11 -4.031 -0.135 -1.667 1.00 0.00 H new ATOM 0 HB3 CYS A 11 -3.944 0.631 -0.094 1.00 0.00 H new ATOM 169 N LYS A 12 -6.834 0.458 0.750 1.00 0.00 N ATOM 170 CA LYS A 12 -8.005 1.326 0.735 1.00 0.00 C ATOM 171 C LYS A 12 -7.628 2.744 0.315 1.00 0.00 C ATOM 172 O LYS A 12 -6.462 3.132 0.410 1.00 0.00 O ATOM 173 CB LYS A 12 -8.703 1.342 2.103 1.00 0.00 C ATOM 174 CG LYS A 12 -7.754 1.408 3.292 1.00 0.00 C ATOM 175 CD LYS A 12 -8.464 1.831 4.578 1.00 0.00 C ATOM 176 CE LYS A 12 -9.550 0.845 5.004 1.00 0.00 C ATOM 177 NZ LYS A 12 -10.863 1.122 4.352 1.00 0.00 N ATOM 0 H LYS A 12 -6.335 0.441 1.639 1.00 0.00 H new ATOM 0 HA LYS A 12 -8.703 0.923 0.002 1.00 0.00 H new ATOM 0 HB2 LYS A 12 -9.377 2.198 2.144 1.00 0.00 H new ATOM 0 HB3 LYS A 12 -9.318 0.447 2.194 1.00 0.00 H new ATOM 0 HG2 LYS A 12 -7.291 0.432 3.439 1.00 0.00 H new ATOM 0 HG3 LYS A 12 -6.951 2.112 3.074 1.00 0.00 H new ATOM 0 HD2 LYS A 12 -7.731 1.925 5.379 1.00 0.00 H new ATOM 0 HD3 LYS A 12 -8.909 2.816 4.435 1.00 0.00 H new ATOM 0 HE2 LYS A 12 -9.233 -0.168 4.758 1.00 0.00 H new ATOM 0 HE3 LYS A 12 -9.670 0.887 6.087 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 -11.593 1.251 5.082 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 -10.790 1.987 3.779 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 -11.122 0.322 3.740 1.00 0.00 H new ATOM 191 N ARG A 13 -8.631 3.492 -0.163 1.00 0.00 N ATOM 192 CA ARG A 13 -8.476 4.878 -0.635 1.00 0.00 C ATOM 193 C ARG A 13 -7.875 4.921 -2.038 1.00 0.00 C ATOM 194 O ARG A 13 -8.352 5.653 -2.902 1.00 0.00 O ATOM 195 CB ARG A 13 -7.627 5.728 0.322 1.00 0.00 C ATOM 196 CG ARG A 13 -7.479 7.174 -0.134 1.00 0.00 C ATOM 197 CD ARG A 13 -6.452 7.945 0.687 1.00 0.00 C ATOM 198 NE ARG A 13 -6.862 8.136 2.082 1.00 0.00 N ATOM 199 CZ ARG A 13 -6.454 7.370 3.097 1.00 0.00 C ATOM 200 NH1 ARG A 13 -5.606 6.370 2.882 1.00 0.00 N ATOM 201 NH2 ARG A 13 -6.885 7.616 4.331 1.00 0.00 N ATOM 0 H ARG A 13 -9.588 3.148 -0.235 1.00 0.00 H new ATOM 0 HA ARG A 13 -9.478 5.307 -0.665 1.00 0.00 H new ATOM 0 HB2 ARG A 13 -8.080 5.711 1.313 1.00 0.00 H new ATOM 0 HB3 ARG A 13 -6.638 5.280 0.416 1.00 0.00 H new ATOM 0 HG2 ARG A 13 -7.187 7.192 -1.184 1.00 0.00 H new ATOM 0 HG3 ARG A 13 -8.445 7.674 -0.063 1.00 0.00 H new ATOM 0 HD2 ARG A 13 -5.501 7.412 0.663 1.00 0.00 H new ATOM 0 HD3 ARG A 13 -6.284 8.919 0.227 1.00 0.00 H new ATOM 0 HE ARG A 13 -7.500 8.904 2.291 1.00 0.00 H new ATOM 0 HH11 ARG A 13 -5.264 6.185 1.939 1.00 0.00 H new ATOM 0 HH12 ARG A 13 -5.297 5.787 3.660 1.00 0.00 H new ATOM 0 HH21 ARG A 13 -7.527 8.390 4.502 1.00 0.00 H new ATOM 0 HH22 ARG A 13 -6.573 7.031 5.106 1.00 0.00 H new ATOM 215 N GLY A 14 -6.835 4.136 -2.259 1.00 0.00 N ATOM 216 CA GLY A 14 -6.200 4.106 -3.556 1.00 0.00 C ATOM 217 C GLY A 14 -5.215 2.968 -3.674 1.00 0.00 C ATOM 218 O GLY A 14 -4.373 2.775 -2.795 1.00 0.00 O ATOM 0 H GLY A 14 -6.419 3.518 -1.562 1.00 0.00 H new ATOM 0 HA2 GLY A 14 -6.961 4.009 -4.331 1.00 0.00 H new ATOM 0 HA3 GLY A 14 -5.686 5.051 -3.730 1.00 0.00 H new ATOM 222 N GLY A 15 -5.324 2.218 -4.762 1.00 0.00 N ATOM 223 CA GLY A 15 -4.439 1.093 -4.995 1.00 0.00 C ATOM 224 C GLY A 15 -3.075 1.518 -5.505 1.00 0.00 C ATOM 225 O GLY A 15 -2.594 1.001 -6.512 1.00 0.00 O ATOM 0 H GLY A 15 -6.017 2.371 -5.495 1.00 0.00 H new ATOM 0 HA2 GLY A 15 -4.318 0.533 -4.068 1.00 0.00 H new ATOM 0 HA3 GLY A 15 -4.898 0.418 -5.717 1.00 0.00 H new ATOM 229 N ARG A 16 -2.451 2.450 -4.801 1.00 0.00 N ATOM 230 CA ARG A 16 -1.134 2.943 -5.171 1.00 0.00 C ATOM 231 C ARG A 16 -0.060 2.075 -4.540 1.00 0.00 C ATOM 232 O ARG A 16 0.648 2.502 -3.621 1.00 0.00 O ATOM 233 CB ARG A 16 -0.961 4.397 -4.738 1.00 0.00 C ATOM 234 CG ARG A 16 -1.649 5.397 -5.651 1.00 0.00 C ATOM 235 CD ARG A 16 -1.467 6.823 -5.148 1.00 0.00 C ATOM 236 NE ARG A 16 -0.067 7.130 -4.836 1.00 0.00 N ATOM 237 CZ ARG A 16 0.907 7.260 -5.740 1.00 0.00 C ATOM 238 NH1 ARG A 16 0.641 7.161 -7.040 1.00 0.00 N ATOM 239 NH2 ARG A 16 2.149 7.497 -5.335 1.00 0.00 N ATOM 0 H ARG A 16 -2.840 2.883 -3.963 1.00 0.00 H new ATOM 0 HA ARG A 16 -1.037 2.896 -6.256 1.00 0.00 H new ATOM 0 HB2 ARG A 16 -1.352 4.514 -3.727 1.00 0.00 H new ATOM 0 HB3 ARG A 16 0.103 4.630 -4.697 1.00 0.00 H new ATOM 0 HG2 ARG A 16 -1.244 5.310 -6.659 1.00 0.00 H new ATOM 0 HG3 ARG A 16 -2.712 5.164 -5.713 1.00 0.00 H new ATOM 0 HD2 ARG A 16 -1.830 7.521 -5.902 1.00 0.00 H new ATOM 0 HD3 ARG A 16 -2.076 6.972 -4.257 1.00 0.00 H new ATOM 0 HE ARG A 16 0.181 7.253 -3.854 1.00 0.00 H new ATOM 0 HH11 ARG A 16 -0.314 6.984 -7.353 1.00 0.00 H new ATOM 0 HH12 ARG A 16 1.392 7.262 -7.723 1.00 0.00 H new ATOM 0 HH21 ARG A 16 2.354 7.579 -4.339 1.00 0.00 H new ATOM 0 HH22 ARG A 16 2.898 7.597 -6.020 1.00 0.00 H new ATOM 253 N VAL A 17 0.031 0.848 -5.030 1.00 0.00 N ATOM 254 CA VAL A 17 0.993 -0.118 -4.528 1.00 0.00 C ATOM 255 C VAL A 17 2.428 0.356 -4.729 1.00 0.00 C ATOM 256 O VAL A 17 2.810 0.814 -5.807 1.00 0.00 O ATOM 257 CB VAL A 17 0.804 -1.502 -5.194 1.00 0.00 C ATOM 258 CG1 VAL A 17 -0.527 -2.111 -4.785 1.00 0.00 C ATOM 259 CG2 VAL A 17 0.897 -1.402 -6.710 1.00 0.00 C ATOM 0 H VAL A 17 -0.558 0.496 -5.784 1.00 0.00 H new ATOM 0 HA VAL A 17 0.808 -0.214 -3.458 1.00 0.00 H new ATOM 0 HB VAL A 17 1.609 -2.152 -4.850 1.00 0.00 H new ATOM 0 HG11 VAL A 17 -0.644 -3.084 -5.262 1.00 0.00 H new ATOM 0 HG12 VAL A 17 -0.554 -2.232 -3.702 1.00 0.00 H new ATOM 0 HG13 VAL A 17 -1.339 -1.454 -5.097 1.00 0.00 H new ATOM 0 HG21 VAL A 17 0.760 -2.390 -7.149 1.00 0.00 H new ATOM 0 HG22 VAL A 17 0.121 -0.731 -7.079 1.00 0.00 H new ATOM 0 HG23 VAL A 17 1.876 -1.013 -6.990 1.00 0.00 H new ATOM 269 N ARG A 18 3.211 0.239 -3.673 1.00 0.00 N ATOM 270 CA ARG A 18 4.606 0.632 -3.691 1.00 0.00 C ATOM 271 C ARG A 18 5.476 -0.614 -3.739 1.00 0.00 C ATOM 272 O ARG A 18 6.530 -0.634 -4.375 1.00 0.00 O ATOM 273 CB ARG A 18 4.932 1.465 -2.451 1.00 0.00 C ATOM 274 CG ARG A 18 6.387 1.885 -2.347 1.00 0.00 C ATOM 275 CD ARG A 18 6.624 2.681 -1.078 1.00 0.00 C ATOM 276 NE ARG A 18 8.022 3.071 -0.910 1.00 0.00 N ATOM 277 CZ ARG A 18 8.467 3.805 0.112 1.00 0.00 C ATOM 278 NH1 ARG A 18 7.617 4.248 1.037 1.00 0.00 N ATOM 279 NH2 ARG A 18 9.760 4.100 0.206 1.00 0.00 N ATOM 0 H ARG A 18 2.896 -0.132 -2.777 1.00 0.00 H new ATOM 0 HA ARG A 18 4.803 1.240 -4.574 1.00 0.00 H new ATOM 0 HB2 ARG A 18 4.307 2.358 -2.453 1.00 0.00 H new ATOM 0 HB3 ARG A 18 4.667 0.892 -1.562 1.00 0.00 H new ATOM 0 HG2 ARG A 18 7.027 1.003 -2.354 1.00 0.00 H new ATOM 0 HG3 ARG A 18 6.661 2.484 -3.215 1.00 0.00 H new ATOM 0 HD2 ARG A 18 6.001 3.575 -1.093 1.00 0.00 H new ATOM 0 HD3 ARG A 18 6.310 2.089 -0.218 1.00 0.00 H new ATOM 0 HE ARG A 18 8.695 2.765 -1.613 1.00 0.00 H new ATOM 0 HH11 ARG A 18 6.624 4.026 0.965 1.00 0.00 H new ATOM 0 HH12 ARG A 18 7.959 4.809 1.817 1.00 0.00 H new ATOM 0 HH21 ARG A 18 10.412 3.765 -0.503 1.00 0.00 H new ATOM 0 HH22 ARG A 18 10.100 4.661 0.987 1.00 0.00 H new ATOM 293 N GLY A 19 5.015 -1.656 -3.063 1.00 0.00 N ATOM 294 CA GLY A 19 5.739 -2.908 -3.033 1.00 0.00 C ATOM 295 C GLY A 19 5.044 -3.932 -2.167 1.00 0.00 C ATOM 296 O GLY A 19 3.866 -3.777 -1.840 1.00 0.00 O ATOM 0 H GLY A 19 4.145 -1.655 -2.531 1.00 0.00 H new ATOM 0 HA2 GLY A 19 5.839 -3.296 -4.047 1.00 0.00 H new ATOM 0 HA3 GLY A 19 6.748 -2.737 -2.657 1.00 0.00 H new ATOM 300 N THR A 20 5.764 -4.972 -1.784 1.00 0.00 N ATOM 301 CA THR A 20 5.205 -6.013 -0.946 1.00 0.00 C ATOM 302 C THR A 20 5.451 -5.721 0.530 1.00 0.00 C ATOM 303 O THR A 20 6.531 -5.281 0.918 1.00 0.00 O ATOM 304 CB THR A 20 5.791 -7.388 -1.306 1.00 0.00 C ATOM 305 OG1 THR A 20 7.193 -7.263 -1.579 1.00 0.00 O ATOM 306 CG2 THR A 20 5.083 -7.979 -2.516 1.00 0.00 C ATOM 0 H THR A 20 6.740 -5.116 -2.042 1.00 0.00 H new ATOM 0 HA THR A 20 4.130 -6.031 -1.126 1.00 0.00 H new ATOM 0 HB THR A 20 5.643 -8.057 -0.458 1.00 0.00 H new ATOM 0 HG1 THR A 20 7.562 -8.142 -1.806 1.00 0.00 H new ATOM 0 HG21 THR A 20 5.515 -8.952 -2.751 1.00 0.00 H new ATOM 0 HG22 THR A 20 4.022 -8.097 -2.295 1.00 0.00 H new ATOM 0 HG23 THR A 20 5.204 -7.312 -3.370 1.00 0.00 H new ATOM 314 N CYS A 21 4.445 -5.974 1.345 1.00 0.00 N ATOM 315 CA CYS A 21 4.544 -5.749 2.778 1.00 0.00 C ATOM 316 C CYS A 21 4.817 -7.071 3.498 1.00 0.00 C ATOM 317 O CYS A 21 4.189 -7.399 4.501 1.00 0.00 O ATOM 318 CB CYS A 21 3.264 -5.097 3.303 1.00 0.00 C ATOM 319 SG CYS A 21 3.327 -4.640 5.065 1.00 0.00 S ATOM 0 H CYS A 21 3.543 -6.338 1.038 1.00 0.00 H new ATOM 0 HA CYS A 21 5.375 -5.071 2.974 1.00 0.00 H new ATOM 0 HB2 CYS A 21 3.057 -4.203 2.715 1.00 0.00 H new ATOM 0 HB3 CYS A 21 2.430 -5.782 3.146 1.00 0.00 H new ATOM 324 N GLY A 22 5.760 -7.834 2.972 1.00 0.00 N ATOM 325 CA GLY A 22 6.097 -9.105 3.577 1.00 0.00 C ATOM 326 C GLY A 22 5.390 -10.281 2.929 1.00 0.00 C ATOM 327 O GLY A 22 5.267 -10.347 1.703 1.00 0.00 O ATOM 0 H GLY A 22 6.298 -7.597 2.138 1.00 0.00 H new ATOM 0 HA2 GLY A 22 7.174 -9.257 3.512 1.00 0.00 H new ATOM 0 HA3 GLY A 22 5.842 -9.075 4.636 1.00 0.00 H new ATOM 331 N ILE A 23 4.950 -11.223 3.755 1.00 0.00 N ATOM 332 CA ILE A 23 4.282 -12.428 3.274 1.00 0.00 C ATOM 333 C ILE A 23 2.842 -12.167 2.832 1.00 0.00 C ATOM 334 O ILE A 23 1.932 -12.052 3.657 1.00 0.00 O ATOM 335 CB ILE A 23 4.289 -13.535 4.352 1.00 0.00 C ATOM 336 CG1 ILE A 23 5.721 -13.818 4.824 1.00 0.00 C ATOM 337 CG2 ILE A 23 3.641 -14.810 3.821 1.00 0.00 C ATOM 338 CD1 ILE A 23 6.647 -14.312 3.729 1.00 0.00 C ATOM 0 H ILE A 23 5.045 -11.175 4.769 1.00 0.00 H new ATOM 0 HA ILE A 23 4.848 -12.758 2.403 1.00 0.00 H new ATOM 0 HB ILE A 23 3.707 -13.184 5.204 1.00 0.00 H new ATOM 0 HG12 ILE A 23 6.137 -12.907 5.254 1.00 0.00 H new ATOM 0 HG13 ILE A 23 5.689 -14.561 5.621 1.00 0.00 H new ATOM 0 HG21 ILE A 23 3.657 -15.576 4.596 1.00 0.00 H new ATOM 0 HG22 ILE A 23 2.609 -14.603 3.537 1.00 0.00 H new ATOM 0 HG23 ILE A 23 4.193 -15.163 2.950 1.00 0.00 H new ATOM 0 HD11 ILE A 23 7.639 -14.489 4.144 1.00 0.00 H new ATOM 0 HD12 ILE A 23 6.257 -15.241 3.314 1.00 0.00 H new ATOM 0 HD13 ILE A 23 6.711 -13.562 2.941 1.00 0.00 H new ATOM 350 N ARG A 24 2.650 -12.115 1.515 1.00 0.00 N ATOM 351 CA ARG A 24 1.333 -11.911 0.908 1.00 0.00 C ATOM 352 C ARG A 24 0.639 -10.660 1.449 1.00 0.00 C ATOM 353 O ARG A 24 -0.529 -10.704 1.844 1.00 0.00 O ATOM 354 CB ARG A 24 0.449 -13.146 1.130 1.00 0.00 C ATOM 355 CG ARG A 24 -0.674 -13.292 0.112 1.00 0.00 C ATOM 356 CD ARG A 24 -0.131 -13.518 -1.292 1.00 0.00 C ATOM 357 NE ARG A 24 -1.200 -13.699 -2.276 1.00 0.00 N ATOM 358 CZ ARG A 24 -0.991 -13.952 -3.571 1.00 0.00 C ATOM 359 NH1 ARG A 24 0.248 -14.057 -4.040 1.00 0.00 N ATOM 360 NH2 ARG A 24 -2.025 -14.100 -4.395 1.00 0.00 N ATOM 0 H ARG A 24 3.405 -12.213 0.836 1.00 0.00 H new ATOM 0 HA ARG A 24 1.486 -11.763 -0.161 1.00 0.00 H new ATOM 0 HB2 ARG A 24 1.074 -14.039 1.098 1.00 0.00 H new ATOM 0 HB3 ARG A 24 0.016 -13.096 2.129 1.00 0.00 H new ATOM 0 HG2 ARG A 24 -1.315 -14.127 0.394 1.00 0.00 H new ATOM 0 HG3 ARG A 24 -1.295 -12.396 0.123 1.00 0.00 H new ATOM 0 HD2 ARG A 24 0.487 -12.668 -1.582 1.00 0.00 H new ATOM 0 HD3 ARG A 24 0.514 -14.397 -1.293 1.00 0.00 H new ATOM 0 HE ARG A 24 -2.165 -13.627 -1.952 1.00 0.00 H new ATOM 0 HH11 ARG A 24 1.043 -13.944 -3.411 1.00 0.00 H new ATOM 0 HH12 ARG A 24 0.404 -14.250 -5.029 1.00 0.00 H new ATOM 0 HH21 ARG A 24 -2.977 -14.020 -4.038 1.00 0.00 H new ATOM 0 HH22 ARG A 24 -1.866 -14.293 -5.384 1.00 0.00 H new ATOM 374 N PHE A 25 1.357 -9.551 1.450 1.00 0.00 N ATOM 375 CA PHE A 25 0.824 -8.278 1.918 1.00 0.00 C ATOM 376 C PHE A 25 1.215 -7.181 0.942 1.00 0.00 C ATOM 377 O PHE A 25 2.289 -7.241 0.344 1.00 0.00 O ATOM 378 CB PHE A 25 1.346 -7.932 3.315 1.00 0.00 C ATOM 379 CG PHE A 25 0.432 -8.337 4.434 1.00 0.00 C ATOM 380 CD1 PHE A 25 0.400 -9.645 4.889 1.00 0.00 C ATOM 381 CD2 PHE A 25 -0.388 -7.400 5.038 1.00 0.00 C ATOM 382 CE1 PHE A 25 -0.437 -10.009 5.926 1.00 0.00 C ATOM 383 CE2 PHE A 25 -1.228 -7.758 6.073 1.00 0.00 C ATOM 384 CZ PHE A 25 -1.254 -9.064 6.518 1.00 0.00 C ATOM 0 H PHE A 25 2.324 -9.504 1.128 1.00 0.00 H new ATOM 0 HA PHE A 25 -0.261 -8.362 1.975 1.00 0.00 H new ATOM 0 HB2 PHE A 25 2.313 -8.415 3.459 1.00 0.00 H new ATOM 0 HB3 PHE A 25 1.515 -6.857 3.371 1.00 0.00 H new ATOM 0 HD1 PHE A 25 1.035 -10.387 4.429 1.00 0.00 H new ATOM 0 HD2 PHE A 25 -0.370 -6.376 4.695 1.00 0.00 H new ATOM 0 HE1 PHE A 25 -0.453 -11.031 6.274 1.00 0.00 H new ATOM 0 HE2 PHE A 25 -1.864 -7.017 6.534 1.00 0.00 H new ATOM 0 HZ PHE A 25 -1.911 -9.347 7.327 1.00 0.00 H new ATOM 394 N LEU A 26 0.354 -6.193 0.772 1.00 0.00 N ATOM 395 CA LEU A 26 0.640 -5.104 -0.146 1.00 0.00 C ATOM 396 C LEU A 26 0.947 -3.819 0.612 1.00 0.00 C ATOM 397 O LEU A 26 0.225 -3.430 1.533 1.00 0.00 O ATOM 398 CB LEU A 26 -0.518 -4.881 -1.127 1.00 0.00 C ATOM 399 CG LEU A 26 -0.659 -5.934 -2.238 1.00 0.00 C ATOM 400 CD1 LEU A 26 -1.187 -7.252 -1.692 1.00 0.00 C ATOM 401 CD2 LEU A 26 -1.564 -5.418 -3.348 1.00 0.00 C ATOM 0 H LEU A 26 -0.542 -6.122 1.253 1.00 0.00 H new ATOM 0 HA LEU A 26 1.522 -5.385 -0.722 1.00 0.00 H new ATOM 0 HB2 LEU A 26 -1.449 -4.849 -0.561 1.00 0.00 H new ATOM 0 HB3 LEU A 26 -0.394 -3.903 -1.592 1.00 0.00 H new ATOM 0 HG LEU A 26 0.333 -6.118 -2.650 1.00 0.00 H new ATOM 0 HD11 LEU A 26 -1.274 -7.973 -2.504 1.00 0.00 H new ATOM 0 HD12 LEU A 26 -0.499 -7.635 -0.939 1.00 0.00 H new ATOM 0 HD13 LEU A 26 -2.167 -7.093 -1.241 1.00 0.00 H new ATOM 0 HD21 LEU A 26 -1.653 -6.176 -4.127 1.00 0.00 H new ATOM 0 HD22 LEU A 26 -2.551 -5.199 -2.940 1.00 0.00 H new ATOM 0 HD23 LEU A 26 -1.137 -4.510 -3.773 1.00 0.00 H new ATOM 413 N TYR A 27 2.023 -3.170 0.209 1.00 0.00 N ATOM 414 CA TYR A 27 2.455 -1.924 0.816 1.00 0.00 C ATOM 415 C TYR A 27 2.151 -0.786 -0.150 1.00 0.00 C ATOM 416 O TYR A 27 2.708 -0.740 -1.249 1.00 0.00 O ATOM 417 CB TYR A 27 3.956 -1.999 1.114 1.00 0.00 C ATOM 418 CG TYR A 27 4.511 -0.823 1.887 1.00 0.00 C ATOM 419 CD1 TYR A 27 3.910 -0.385 3.060 1.00 0.00 C ATOM 420 CD2 TYR A 27 5.650 -0.163 1.446 1.00 0.00 C ATOM 421 CE1 TYR A 27 4.430 0.681 3.771 1.00 0.00 C ATOM 422 CE2 TYR A 27 6.174 0.903 2.148 1.00 0.00 C ATOM 423 CZ TYR A 27 5.562 1.320 3.310 1.00 0.00 C ATOM 424 OH TYR A 27 6.085 2.382 4.013 1.00 0.00 O ATOM 0 H TYR A 27 2.624 -3.492 -0.550 1.00 0.00 H new ATOM 0 HA TYR A 27 1.927 -1.749 1.754 1.00 0.00 H new ATOM 0 HB2 TYR A 27 4.155 -2.911 1.676 1.00 0.00 H new ATOM 0 HB3 TYR A 27 4.495 -2.082 0.170 1.00 0.00 H new ATOM 0 HD1 TYR A 27 3.023 -0.884 3.422 1.00 0.00 H new ATOM 0 HD2 TYR A 27 6.134 -0.490 0.538 1.00 0.00 H new ATOM 0 HE1 TYR A 27 3.953 1.011 4.682 1.00 0.00 H new ATOM 0 HE2 TYR A 27 7.059 1.408 1.789 1.00 0.00 H new ATOM 0 HH TYR A 27 6.883 2.718 3.553 1.00 0.00 H new ATOM 434 N CYS A 28 1.249 0.107 0.236 1.00 0.00 N ATOM 435 CA CYS A 28 0.861 1.209 -0.637 1.00 0.00 C ATOM 436 C CYS A 28 1.127 2.567 -0.002 1.00 0.00 C ATOM 437 O CYS A 28 1.174 2.697 1.223 1.00 0.00 O ATOM 438 CB CYS A 28 -0.621 1.105 -0.990 1.00 0.00 C ATOM 439 SG CYS A 28 -1.126 -0.510 -1.659 1.00 0.00 S ATOM 0 H CYS A 28 0.776 0.092 1.139 1.00 0.00 H new ATOM 0 HA CYS A 28 1.469 1.131 -1.538 1.00 0.00 H new ATOM 0 HB2 CYS A 28 -1.210 1.314 -0.097 1.00 0.00 H new ATOM 0 HB3 CYS A 28 -0.863 1.878 -1.720 1.00 0.00 H new ATOM 444 N CYS A 29 1.277 3.577 -0.851 1.00 0.00 N ATOM 445 CA CYS A 29 1.514 4.942 -0.401 1.00 0.00 C ATOM 446 C CYS A 29 0.629 5.902 -1.190 1.00 0.00 C ATOM 447 O CYS A 29 0.654 5.905 -2.420 1.00 0.00 O ATOM 448 CB CYS A 29 2.983 5.330 -0.589 1.00 0.00 C ATOM 449 SG CYS A 29 4.171 4.225 0.242 1.00 0.00 S ATOM 0 H CYS A 29 1.238 3.473 -1.865 1.00 0.00 H new ATOM 0 HA CYS A 29 1.272 5.003 0.660 1.00 0.00 H new ATOM 0 HB2 CYS A 29 3.207 5.347 -1.656 1.00 0.00 H new ATOM 0 HB3 CYS A 29 3.128 6.344 -0.217 1.00 0.00 H new ATOM 454 N PRO A 30 -0.175 6.721 -0.497 1.00 0.00 N ATOM 455 CA PRO A 30 -1.079 7.682 -1.140 1.00 0.00 C ATOM 456 C PRO A 30 -0.339 8.884 -1.737 1.00 0.00 C ATOM 457 O PRO A 30 0.659 8.724 -2.445 1.00 0.00 O ATOM 458 CB PRO A 30 -1.996 8.118 0.006 1.00 0.00 C ATOM 459 CG PRO A 30 -1.174 7.943 1.236 1.00 0.00 C ATOM 460 CD PRO A 30 -0.276 6.764 0.973 1.00 0.00 C ATOM 0 HA PRO A 30 -1.609 7.243 -1.985 1.00 0.00 H new ATOM 0 HB2 PRO A 30 -2.314 9.154 -0.114 1.00 0.00 H new ATOM 0 HB3 PRO A 30 -2.899 7.509 0.044 1.00 0.00 H new ATOM 0 HG2 PRO A 30 -0.590 8.839 1.445 1.00 0.00 H new ATOM 0 HG3 PRO A 30 -1.807 7.765 2.106 1.00 0.00 H new ATOM 0 HD2 PRO A 30 0.701 6.894 1.438 1.00 0.00 H new ATOM 0 HD3 PRO A 30 -0.699 5.842 1.372 1.00 0.00 H new