USER MOD reduce.3.24.130724 H: found=0, std=0, add=220, rem=0, adj=3 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 180:sc= 0.00308 USER MOD Single : A 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 10 HIS : no HD1:sc=-0.00288 X(o=-0.0029,f=-0.068) USER MOD Single : A 12 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 20 THR OG1 : rot 180:sc= 0.0396 USER MOD Single : A 27 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 29 N LEU A 3 3.081 8.808 4.739 1.00 0.00 N ATOM 30 CA LEU A 3 1.861 8.204 5.266 1.00 0.00 C ATOM 31 C LEU A 3 1.566 6.867 4.583 1.00 0.00 C ATOM 32 O LEU A 3 0.479 6.654 4.042 1.00 0.00 O ATOM 33 CB LEU A 3 0.665 9.162 5.120 1.00 0.00 C ATOM 34 CG LEU A 3 0.393 9.701 3.709 1.00 0.00 C ATOM 35 CD1 LEU A 3 -1.056 10.143 3.587 1.00 0.00 C ATOM 36 CD2 LEU A 3 1.318 10.866 3.385 1.00 0.00 C ATOM 0 HA LEU A 3 2.019 8.013 6.327 1.00 0.00 H new ATOM 0 HB2 LEU A 3 -0.230 8.647 5.468 1.00 0.00 H new ATOM 0 HB3 LEU A 3 0.823 10.011 5.786 1.00 0.00 H new ATOM 0 HG LEU A 3 0.585 8.899 2.996 1.00 0.00 H new ATOM 0 HD11 LEU A 3 -1.237 10.523 2.582 1.00 0.00 H new ATOM 0 HD12 LEU A 3 -1.713 9.294 3.777 1.00 0.00 H new ATOM 0 HD13 LEU A 3 -1.259 10.929 4.314 1.00 0.00 H new ATOM 0 HD21 LEU A 3 1.106 11.230 2.380 1.00 0.00 H new ATOM 0 HD22 LEU A 3 1.157 11.669 4.104 1.00 0.00 H new ATOM 0 HD23 LEU A 3 2.355 10.533 3.439 1.00 0.00 H new ATOM 48 N CYS A 4 2.540 5.973 4.618 1.00 0.00 N ATOM 49 CA CYS A 4 2.397 4.655 4.019 1.00 0.00 C ATOM 50 C CYS A 4 1.570 3.744 4.916 1.00 0.00 C ATOM 51 O CYS A 4 1.370 4.033 6.095 1.00 0.00 O ATOM 52 CB CYS A 4 3.764 4.020 3.781 1.00 0.00 C ATOM 53 SG CYS A 4 4.856 4.960 2.665 1.00 0.00 S ATOM 0 H CYS A 4 3.445 6.137 5.058 1.00 0.00 H new ATOM 0 HA CYS A 4 1.887 4.778 3.064 1.00 0.00 H new ATOM 0 HB2 CYS A 4 4.266 3.899 4.741 1.00 0.00 H new ATOM 0 HB3 CYS A 4 3.619 3.021 3.369 1.00 0.00 H new ATOM 58 N TYR A 5 1.101 2.638 4.358 1.00 0.00 N ATOM 59 CA TYR A 5 0.306 1.686 5.118 1.00 0.00 C ATOM 60 C TYR A 5 0.346 0.297 4.501 1.00 0.00 C ATOM 61 O TYR A 5 0.263 0.128 3.282 1.00 0.00 O ATOM 62 CB TYR A 5 -1.141 2.184 5.289 1.00 0.00 C ATOM 63 CG TYR A 5 -1.818 2.670 4.019 1.00 0.00 C ATOM 64 CD1 TYR A 5 -2.165 1.788 3.007 1.00 0.00 C ATOM 65 CD2 TYR A 5 -2.132 4.013 3.849 1.00 0.00 C ATOM 66 CE1 TYR A 5 -2.796 2.226 1.862 1.00 0.00 C ATOM 67 CE2 TYR A 5 -2.769 4.459 2.706 1.00 0.00 C ATOM 68 CZ TYR A 5 -3.098 3.560 1.714 1.00 0.00 C ATOM 69 OH TYR A 5 -3.737 3.993 0.572 1.00 0.00 O ATOM 0 H TYR A 5 1.257 2.378 3.384 1.00 0.00 H new ATOM 0 HA TYR A 5 0.751 1.608 6.110 1.00 0.00 H new ATOM 0 HB2 TYR A 5 -1.738 1.376 5.712 1.00 0.00 H new ATOM 0 HB3 TYR A 5 -1.144 2.996 6.016 1.00 0.00 H new ATOM 0 HD1 TYR A 5 -1.937 0.738 3.118 1.00 0.00 H new ATOM 0 HD2 TYR A 5 -1.874 4.720 4.623 1.00 0.00 H new ATOM 0 HE1 TYR A 5 -3.053 1.523 1.083 1.00 0.00 H new ATOM 0 HE2 TYR A 5 -3.008 5.506 2.591 1.00 0.00 H new ATOM 0 HH TYR A 5 -3.879 4.961 0.624 1.00 0.00 H new ATOM 79 N CYS A 6 0.486 -0.690 5.369 1.00 0.00 N ATOM 80 CA CYS A 6 0.541 -2.080 4.962 1.00 0.00 C ATOM 81 C CYS A 6 -0.871 -2.651 4.936 1.00 0.00 C ATOM 82 O CYS A 6 -1.571 -2.621 5.950 1.00 0.00 O ATOM 83 CB CYS A 6 1.407 -2.863 5.942 1.00 0.00 C ATOM 84 SG CYS A 6 1.599 -4.624 5.543 1.00 0.00 S ATOM 0 H CYS A 6 0.565 -0.548 6.376 1.00 0.00 H new ATOM 0 HA CYS A 6 0.977 -2.157 3.966 1.00 0.00 H new ATOM 0 HB2 CYS A 6 2.395 -2.403 5.981 1.00 0.00 H new ATOM 0 HB3 CYS A 6 0.975 -2.775 6.939 1.00 0.00 H new ATOM 89 N ARG A 7 -1.299 -3.153 3.788 1.00 0.00 N ATOM 90 CA ARG A 7 -2.645 -3.708 3.658 1.00 0.00 C ATOM 91 C ARG A 7 -2.622 -5.024 2.888 1.00 0.00 C ATOM 92 O ARG A 7 -2.018 -5.116 1.825 1.00 0.00 O ATOM 93 CB ARG A 7 -3.580 -2.726 2.932 1.00 0.00 C ATOM 94 CG ARG A 7 -3.634 -1.325 3.528 1.00 0.00 C ATOM 95 CD ARG A 7 -4.048 -1.333 4.993 1.00 0.00 C ATOM 96 NE ARG A 7 -5.336 -1.998 5.209 1.00 0.00 N ATOM 97 CZ ARG A 7 -5.818 -2.299 6.417 1.00 0.00 C ATOM 98 NH1 ARG A 7 -5.099 -2.038 7.505 1.00 0.00 N ATOM 99 NH2 ARG A 7 -7.012 -2.875 6.535 1.00 0.00 N ATOM 0 H ARG A 7 -0.741 -3.189 2.935 1.00 0.00 H new ATOM 0 HA ARG A 7 -3.018 -3.884 4.667 1.00 0.00 H new ATOM 0 HB2 ARG A 7 -3.264 -2.650 1.892 1.00 0.00 H new ATOM 0 HB3 ARG A 7 -4.587 -3.142 2.930 1.00 0.00 H new ATOM 0 HG2 ARG A 7 -2.655 -0.855 3.432 1.00 0.00 H new ATOM 0 HG3 ARG A 7 -4.337 -0.717 2.958 1.00 0.00 H new ATOM 0 HD2 ARG A 7 -3.280 -1.835 5.581 1.00 0.00 H new ATOM 0 HD3 ARG A 7 -4.107 -0.307 5.356 1.00 0.00 H new ATOM 0 HE ARG A 7 -5.895 -2.244 4.392 1.00 0.00 H new ATOM 0 HH11 ARG A 7 -4.179 -1.607 7.417 1.00 0.00 H new ATOM 0 HH12 ARG A 7 -5.468 -2.268 8.428 1.00 0.00 H new ATOM 0 HH21 ARG A 7 -7.560 -3.087 5.702 1.00 0.00 H new ATOM 0 HH22 ARG A 7 -7.379 -3.104 7.459 1.00 0.00 H new ATOM 113 N LYS A 8 -3.300 -6.032 3.426 1.00 0.00 N ATOM 114 CA LYS A 8 -3.375 -7.344 2.785 1.00 0.00 C ATOM 115 C LYS A 8 -4.230 -7.277 1.519 1.00 0.00 C ATOM 116 O LYS A 8 -4.022 -8.027 0.567 1.00 0.00 O ATOM 117 CB LYS A 8 -3.941 -8.382 3.768 1.00 0.00 C ATOM 118 CG LYS A 8 -4.270 -9.728 3.135 1.00 0.00 C ATOM 119 CD LYS A 8 -4.686 -10.756 4.176 1.00 0.00 C ATOM 120 CE LYS A 8 -3.523 -11.133 5.081 1.00 0.00 C ATOM 121 NZ LYS A 8 -3.918 -12.123 6.119 1.00 0.00 N ATOM 0 H LYS A 8 -3.808 -5.967 4.308 1.00 0.00 H new ATOM 0 HA LYS A 8 -2.369 -7.650 2.498 1.00 0.00 H new ATOM 0 HB2 LYS A 8 -3.220 -8.537 4.570 1.00 0.00 H new ATOM 0 HB3 LYS A 8 -4.844 -7.978 4.225 1.00 0.00 H new ATOM 0 HG2 LYS A 8 -5.073 -9.601 2.408 1.00 0.00 H new ATOM 0 HG3 LYS A 8 -3.401 -10.095 2.589 1.00 0.00 H new ATOM 0 HD2 LYS A 8 -5.502 -10.357 4.778 1.00 0.00 H new ATOM 0 HD3 LYS A 8 -5.065 -11.648 3.677 1.00 0.00 H new ATOM 0 HE2 LYS A 8 -2.714 -11.545 4.478 1.00 0.00 H new ATOM 0 HE3 LYS A 8 -3.136 -10.236 5.565 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 -3.095 -12.351 6.713 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 -4.672 -11.722 6.712 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 -4.263 -12.989 5.659 1.00 0.00 H new ATOM 135 N GLY A 9 -5.192 -6.366 1.532 1.00 0.00 N ATOM 136 CA GLY A 9 -6.080 -6.189 0.399 1.00 0.00 C ATOM 137 C GLY A 9 -5.438 -5.399 -0.727 1.00 0.00 C ATOM 138 O GLY A 9 -4.534 -5.882 -1.405 1.00 0.00 O ATOM 0 H GLY A 9 -5.375 -5.739 2.316 1.00 0.00 H new ATOM 0 HA2 GLY A 9 -6.385 -7.166 0.025 1.00 0.00 H new ATOM 0 HA3 GLY A 9 -6.985 -5.677 0.727 1.00 0.00 H new ATOM 142 N HIS A 10 -5.916 -4.179 -0.935 1.00 0.00 N ATOM 143 CA HIS A 10 -5.393 -3.315 -1.988 1.00 0.00 C ATOM 144 C HIS A 10 -5.365 -1.867 -1.523 1.00 0.00 C ATOM 145 O HIS A 10 -6.109 -1.025 -2.029 1.00 0.00 O ATOM 146 CB HIS A 10 -6.223 -3.435 -3.272 1.00 0.00 C ATOM 147 CG HIS A 10 -6.057 -4.742 -3.985 1.00 0.00 C ATOM 148 ND1 HIS A 10 -4.832 -5.228 -4.396 1.00 0.00 N ATOM 149 CD2 HIS A 10 -6.971 -5.668 -4.359 1.00 0.00 C ATOM 150 CE1 HIS A 10 -5.001 -6.394 -4.991 1.00 0.00 C ATOM 151 NE2 HIS A 10 -6.287 -6.684 -4.981 1.00 0.00 N ATOM 0 H HIS A 10 -6.668 -3.763 -0.386 1.00 0.00 H new ATOM 0 HA HIS A 10 -4.376 -3.640 -2.207 1.00 0.00 H new ATOM 0 HB2 HIS A 10 -7.276 -3.298 -3.026 1.00 0.00 H new ATOM 0 HB3 HIS A 10 -5.946 -2.626 -3.948 1.00 0.00 H new ATOM 0 HD2 HIS A 10 -8.038 -5.617 -4.198 1.00 0.00 H new ATOM 0 HE1 HIS A 10 -4.219 -7.007 -5.414 1.00 0.00 H new ATOM 0 HE2 HIS A 10 -6.707 -7.527 -5.372 1.00 0.00 H new ATOM 159 N CYS A 11 -4.502 -1.593 -0.550 1.00 0.00 N ATOM 160 CA CYS A 11 -4.355 -0.251 0.007 1.00 0.00 C ATOM 161 C CYS A 11 -5.638 0.198 0.694 1.00 0.00 C ATOM 162 O CYS A 11 -6.401 -0.618 1.219 1.00 0.00 O ATOM 163 CB CYS A 11 -3.973 0.740 -1.100 1.00 0.00 C ATOM 164 SG CYS A 11 -2.579 0.200 -2.139 1.00 0.00 S ATOM 0 H CYS A 11 -3.888 -2.289 -0.127 1.00 0.00 H new ATOM 0 HA CYS A 11 -3.561 -0.276 0.753 1.00 0.00 H new ATOM 0 HB2 CYS A 11 -4.842 0.909 -1.737 1.00 0.00 H new ATOM 0 HB3 CYS A 11 -3.722 1.697 -0.644 1.00 0.00 H new ATOM 169 N LYS A 12 -5.864 1.499 0.693 1.00 0.00 N ATOM 170 CA LYS A 12 -7.044 2.080 1.311 1.00 0.00 C ATOM 171 C LYS A 12 -7.651 3.146 0.410 1.00 0.00 C ATOM 172 O LYS A 12 -8.040 4.216 0.876 1.00 0.00 O ATOM 173 CB LYS A 12 -6.693 2.680 2.677 1.00 0.00 C ATOM 174 CG LYS A 12 -6.976 1.750 3.846 1.00 0.00 C ATOM 175 CD LYS A 12 -8.468 1.479 3.991 1.00 0.00 C ATOM 176 CE LYS A 12 -9.248 2.765 4.232 1.00 0.00 C ATOM 177 NZ LYS A 12 -10.716 2.526 4.283 1.00 0.00 N ATOM 0 H LYS A 12 -5.238 2.181 0.266 1.00 0.00 H new ATOM 0 HA LYS A 12 -7.779 1.288 1.455 1.00 0.00 H new ATOM 0 HB2 LYS A 12 -5.636 2.948 2.685 1.00 0.00 H new ATOM 0 HB3 LYS A 12 -7.257 3.603 2.814 1.00 0.00 H new ATOM 0 HG2 LYS A 12 -6.446 0.809 3.701 1.00 0.00 H new ATOM 0 HG3 LYS A 12 -6.594 2.192 4.766 1.00 0.00 H new ATOM 0 HD2 LYS A 12 -8.839 0.990 3.090 1.00 0.00 H new ATOM 0 HD3 LYS A 12 -8.635 0.790 4.819 1.00 0.00 H new ATOM 0 HE2 LYS A 12 -8.922 3.217 5.169 1.00 0.00 H new ATOM 0 HE3 LYS A 12 -9.024 3.479 3.439 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 -11.209 3.427 4.449 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 -11.033 2.119 3.380 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 -10.933 1.865 5.056 1.00 0.00 H new ATOM 191 N ARG A 13 -7.743 2.838 -0.880 1.00 0.00 N ATOM 192 CA ARG A 13 -8.318 3.765 -1.849 1.00 0.00 C ATOM 193 C ARG A 13 -8.564 3.065 -3.183 1.00 0.00 C ATOM 194 O ARG A 13 -9.553 3.336 -3.857 1.00 0.00 O ATOM 195 CB ARG A 13 -7.408 4.980 -2.059 1.00 0.00 C ATOM 196 CG ARG A 13 -8.094 6.130 -2.781 1.00 0.00 C ATOM 197 CD ARG A 13 -7.158 7.313 -2.974 1.00 0.00 C ATOM 198 NE ARG A 13 -7.847 8.490 -3.517 1.00 0.00 N ATOM 199 CZ ARG A 13 -8.366 8.570 -4.748 1.00 0.00 C ATOM 200 NH1 ARG A 13 -8.258 7.550 -5.595 1.00 0.00 N ATOM 201 NH2 ARG A 13 -8.990 9.681 -5.134 1.00 0.00 N ATOM 0 H ARG A 13 -7.427 1.954 -1.279 1.00 0.00 H new ATOM 0 HA ARG A 13 -9.271 4.112 -1.449 1.00 0.00 H new ATOM 0 HB2 ARG A 13 -7.052 5.330 -1.090 1.00 0.00 H new ATOM 0 HB3 ARG A 13 -6.531 4.674 -2.629 1.00 0.00 H new ATOM 0 HG2 ARG A 13 -8.452 5.788 -3.752 1.00 0.00 H new ATOM 0 HG3 ARG A 13 -8.968 6.447 -2.212 1.00 0.00 H new ATOM 0 HD2 ARG A 13 -6.702 7.571 -2.018 1.00 0.00 H new ATOM 0 HD3 ARG A 13 -6.349 7.027 -3.646 1.00 0.00 H new ATOM 0 HE ARG A 13 -7.937 9.306 -2.912 1.00 0.00 H new ATOM 0 HH11 ARG A 13 -7.776 6.698 -5.308 1.00 0.00 H new ATOM 0 HH12 ARG A 13 -8.657 7.620 -6.531 1.00 0.00 H new ATOM 0 HH21 ARG A 13 -9.072 10.469 -4.492 1.00 0.00 H new ATOM 0 HH22 ARG A 13 -9.386 9.744 -6.072 1.00 0.00 H new ATOM 215 N GLY A 14 -7.661 2.166 -3.561 1.00 0.00 N ATOM 216 CA GLY A 14 -7.820 1.449 -4.812 1.00 0.00 C ATOM 217 C GLY A 14 -6.606 0.617 -5.171 1.00 0.00 C ATOM 218 O GLY A 14 -6.691 -0.607 -5.260 1.00 0.00 O ATOM 0 H GLY A 14 -6.827 1.922 -3.027 1.00 0.00 H new ATOM 0 HA2 GLY A 14 -8.693 0.799 -4.745 1.00 0.00 H new ATOM 0 HA3 GLY A 14 -8.015 2.163 -5.612 1.00 0.00 H new ATOM 222 N GLY A 15 -5.475 1.277 -5.382 1.00 0.00 N ATOM 223 CA GLY A 15 -4.267 0.561 -5.740 1.00 0.00 C ATOM 224 C GLY A 15 -3.041 1.451 -5.772 1.00 0.00 C ATOM 225 O GLY A 15 -2.298 1.461 -6.747 1.00 0.00 O ATOM 0 H GLY A 15 -5.373 2.289 -5.312 1.00 0.00 H new ATOM 0 HA2 GLY A 15 -4.105 -0.247 -5.026 1.00 0.00 H new ATOM 0 HA3 GLY A 15 -4.401 0.100 -6.719 1.00 0.00 H new ATOM 229 N ARG A 16 -2.816 2.186 -4.691 1.00 0.00 N ATOM 230 CA ARG A 16 -1.656 3.067 -4.590 1.00 0.00 C ATOM 231 C ARG A 16 -0.481 2.288 -3.994 1.00 0.00 C ATOM 232 O ARG A 16 0.214 2.762 -3.089 1.00 0.00 O ATOM 233 CB ARG A 16 -1.996 4.284 -3.722 1.00 0.00 C ATOM 234 CG ARG A 16 -0.983 5.416 -3.817 1.00 0.00 C ATOM 235 CD ARG A 16 -0.991 6.061 -5.195 1.00 0.00 C ATOM 236 NE ARG A 16 0.002 7.132 -5.305 1.00 0.00 N ATOM 237 CZ ARG A 16 1.316 6.929 -5.406 1.00 0.00 C ATOM 238 NH1 ARG A 16 1.801 5.691 -5.487 1.00 0.00 N ATOM 239 NH2 ARG A 16 2.145 7.968 -5.437 1.00 0.00 N ATOM 0 H ARG A 16 -3.421 2.191 -3.870 1.00 0.00 H new ATOM 0 HA ARG A 16 -1.378 3.423 -5.582 1.00 0.00 H new ATOM 0 HB2 ARG A 16 -2.976 4.662 -4.013 1.00 0.00 H new ATOM 0 HB3 ARG A 16 -2.073 3.966 -2.682 1.00 0.00 H new ATOM 0 HG2 ARG A 16 -1.206 6.169 -3.061 1.00 0.00 H new ATOM 0 HG3 ARG A 16 0.014 5.032 -3.600 1.00 0.00 H new ATOM 0 HD2 ARG A 16 -0.791 5.302 -5.952 1.00 0.00 H new ATOM 0 HD3 ARG A 16 -1.983 6.463 -5.401 1.00 0.00 H new ATOM 0 HE ARG A 16 -0.333 8.095 -5.304 1.00 0.00 H new ATOM 0 HH11 ARG A 16 1.166 4.893 -5.472 1.00 0.00 H new ATOM 0 HH12 ARG A 16 2.807 5.541 -5.564 1.00 0.00 H new ATOM 0 HH21 ARG A 16 1.775 8.917 -5.384 1.00 0.00 H new ATOM 0 HH22 ARG A 16 3.151 7.816 -5.514 1.00 0.00 H new ATOM 253 N VAL A 17 -0.296 1.075 -4.497 1.00 0.00 N ATOM 254 CA VAL A 17 0.755 0.184 -4.027 1.00 0.00 C ATOM 255 C VAL A 17 2.142 0.748 -4.301 1.00 0.00 C ATOM 256 O VAL A 17 2.418 1.280 -5.377 1.00 0.00 O ATOM 257 CB VAL A 17 0.640 -1.211 -4.684 1.00 0.00 C ATOM 258 CG1 VAL A 17 1.568 -2.209 -4.007 1.00 0.00 C ATOM 259 CG2 VAL A 17 -0.797 -1.709 -4.653 1.00 0.00 C ATOM 0 H VAL A 17 -0.870 0.681 -5.242 1.00 0.00 H new ATOM 0 HA VAL A 17 0.622 0.091 -2.949 1.00 0.00 H new ATOM 0 HB VAL A 17 0.945 -1.116 -5.726 1.00 0.00 H new ATOM 0 HG11 VAL A 17 1.468 -3.182 -4.487 1.00 0.00 H new ATOM 0 HG12 VAL A 17 2.599 -1.865 -4.095 1.00 0.00 H new ATOM 0 HG13 VAL A 17 1.303 -2.296 -2.953 1.00 0.00 H new ATOM 0 HG21 VAL A 17 -0.852 -2.692 -5.121 1.00 0.00 H new ATOM 0 HG22 VAL A 17 -1.135 -1.780 -3.619 1.00 0.00 H new ATOM 0 HG23 VAL A 17 -1.435 -1.012 -5.197 1.00 0.00 H new ATOM 269 N ARG A 18 3.013 0.612 -3.318 1.00 0.00 N ATOM 270 CA ARG A 18 4.381 1.076 -3.426 1.00 0.00 C ATOM 271 C ARG A 18 5.311 -0.124 -3.571 1.00 0.00 C ATOM 272 O ARG A 18 6.329 -0.058 -4.262 1.00 0.00 O ATOM 273 CB ARG A 18 4.758 1.910 -2.198 1.00 0.00 C ATOM 274 CG ARG A 18 6.142 2.545 -2.269 1.00 0.00 C ATOM 275 CD ARG A 18 6.306 3.408 -3.512 1.00 0.00 C ATOM 276 NE ARG A 18 6.642 2.609 -4.694 1.00 0.00 N ATOM 277 CZ ARG A 18 6.907 3.113 -5.898 1.00 0.00 C ATOM 278 NH1 ARG A 18 6.908 4.429 -6.091 1.00 0.00 N ATOM 279 NH2 ARG A 18 7.183 2.295 -6.908 1.00 0.00 N ATOM 0 H ARG A 18 2.790 0.177 -2.423 1.00 0.00 H new ATOM 0 HA ARG A 18 4.481 1.710 -4.307 1.00 0.00 H new ATOM 0 HB2 ARG A 18 4.016 2.698 -2.067 1.00 0.00 H new ATOM 0 HB3 ARG A 18 4.708 1.275 -1.313 1.00 0.00 H new ATOM 0 HG2 ARG A 18 6.309 3.153 -1.380 1.00 0.00 H new ATOM 0 HG3 ARG A 18 6.901 1.763 -2.267 1.00 0.00 H new ATOM 0 HD2 ARG A 18 5.383 3.958 -3.696 1.00 0.00 H new ATOM 0 HD3 ARG A 18 7.088 4.147 -3.340 1.00 0.00 H new ATOM 0 HE ARG A 18 6.675 1.595 -4.587 1.00 0.00 H new ATOM 0 HH11 ARG A 18 6.705 5.058 -5.314 1.00 0.00 H new ATOM 0 HH12 ARG A 18 7.112 4.809 -7.016 1.00 0.00 H new ATOM 0 HH21 ARG A 18 7.191 1.286 -6.759 1.00 0.00 H new ATOM 0 HH22 ARG A 18 7.387 2.676 -7.832 1.00 0.00 H new ATOM 293 N GLY A 19 4.937 -1.216 -2.922 1.00 0.00 N ATOM 294 CA GLY A 19 5.720 -2.432 -2.978 1.00 0.00 C ATOM 295 C GLY A 19 5.069 -3.549 -2.190 1.00 0.00 C ATOM 296 O GLY A 19 3.886 -3.469 -1.855 1.00 0.00 O ATOM 0 H GLY A 19 4.094 -1.281 -2.351 1.00 0.00 H new ATOM 0 HA2 GLY A 19 5.841 -2.741 -4.016 1.00 0.00 H new ATOM 0 HA3 GLY A 19 6.718 -2.241 -2.584 1.00 0.00 H new ATOM 300 N THR A 20 5.830 -4.584 -1.885 1.00 0.00 N ATOM 301 CA THR A 20 5.312 -5.711 -1.129 1.00 0.00 C ATOM 302 C THR A 20 5.548 -5.532 0.368 1.00 0.00 C ATOM 303 O THR A 20 6.602 -5.060 0.791 1.00 0.00 O ATOM 304 CB THR A 20 5.951 -7.027 -1.603 1.00 0.00 C ATOM 305 OG1 THR A 20 7.339 -6.817 -1.897 1.00 0.00 O ATOM 306 CG2 THR A 20 5.238 -7.561 -2.837 1.00 0.00 C ATOM 0 H THR A 20 6.811 -4.668 -2.150 1.00 0.00 H new ATOM 0 HA THR A 20 4.237 -5.754 -1.306 1.00 0.00 H new ATOM 0 HB THR A 20 5.856 -7.762 -0.804 1.00 0.00 H new ATOM 0 HG1 THR A 20 7.741 -7.659 -2.197 1.00 0.00 H new ATOM 0 HG21 THR A 20 5.707 -8.492 -3.154 1.00 0.00 H new ATOM 0 HG22 THR A 20 4.190 -7.745 -2.601 1.00 0.00 H new ATOM 0 HG23 THR A 20 5.305 -6.829 -3.642 1.00 0.00 H new ATOM 314 N CYS A 21 4.565 -5.920 1.164 1.00 0.00 N ATOM 315 CA CYS A 21 4.663 -5.817 2.613 1.00 0.00 C ATOM 316 C CYS A 21 4.816 -7.214 3.214 1.00 0.00 C ATOM 317 O CYS A 21 4.162 -7.570 4.190 1.00 0.00 O ATOM 318 CB CYS A 21 3.430 -5.117 3.185 1.00 0.00 C ATOM 319 SG CYS A 21 3.537 -4.761 4.967 1.00 0.00 S ATOM 0 H CYS A 21 3.685 -6.312 0.830 1.00 0.00 H new ATOM 0 HA CYS A 21 5.538 -5.221 2.871 1.00 0.00 H new ATOM 0 HB2 CYS A 21 3.274 -4.182 2.647 1.00 0.00 H new ATOM 0 HB3 CYS A 21 2.554 -5.740 3.002 1.00 0.00 H new ATOM 324 N GLY A 22 5.680 -8.012 2.607 1.00 0.00 N ATOM 325 CA GLY A 22 5.892 -9.363 3.079 1.00 0.00 C ATOM 326 C GLY A 22 5.039 -10.369 2.333 1.00 0.00 C ATOM 327 O GLY A 22 4.877 -10.270 1.116 1.00 0.00 O ATOM 0 H GLY A 22 6.239 -7.748 1.795 1.00 0.00 H new ATOM 0 HA2 GLY A 22 6.944 -9.625 2.965 1.00 0.00 H new ATOM 0 HA3 GLY A 22 5.664 -9.414 4.144 1.00 0.00 H new ATOM 331 N ILE A 23 4.497 -11.341 3.055 1.00 0.00 N ATOM 332 CA ILE A 23 3.667 -12.369 2.443 1.00 0.00 C ATOM 333 C ILE A 23 2.184 -12.001 2.482 1.00 0.00 C ATOM 334 O ILE A 23 1.620 -11.747 3.545 1.00 0.00 O ATOM 335 CB ILE A 23 3.875 -13.767 3.090 1.00 0.00 C ATOM 336 CG1 ILE A 23 3.552 -13.770 4.598 1.00 0.00 C ATOM 337 CG2 ILE A 23 5.299 -14.252 2.846 1.00 0.00 C ATOM 338 CD1 ILE A 23 4.605 -13.125 5.480 1.00 0.00 C ATOM 0 H ILE A 23 4.617 -11.439 4.063 1.00 0.00 H new ATOM 0 HA ILE A 23 3.988 -12.426 1.403 1.00 0.00 H new ATOM 0 HB ILE A 23 3.174 -14.453 2.614 1.00 0.00 H new ATOM 0 HG12 ILE A 23 2.604 -13.254 4.752 1.00 0.00 H new ATOM 0 HG13 ILE A 23 3.410 -14.801 4.922 1.00 0.00 H new ATOM 0 HG21 ILE A 23 5.433 -15.232 3.304 1.00 0.00 H new ATOM 0 HG22 ILE A 23 5.480 -14.325 1.774 1.00 0.00 H new ATOM 0 HG23 ILE A 23 6.004 -13.547 3.286 1.00 0.00 H new ATOM 0 HD11 ILE A 23 4.288 -13.176 6.522 1.00 0.00 H new ATOM 0 HD12 ILE A 23 5.551 -13.653 5.362 1.00 0.00 H new ATOM 0 HD13 ILE A 23 4.733 -12.082 5.190 1.00 0.00 H new ATOM 350 N ARG A 24 1.570 -11.984 1.300 1.00 0.00 N ATOM 351 CA ARG A 24 0.149 -11.663 1.141 1.00 0.00 C ATOM 352 C ARG A 24 -0.193 -10.308 1.773 1.00 0.00 C ATOM 353 O ARG A 24 -1.224 -10.151 2.431 1.00 0.00 O ATOM 354 CB ARG A 24 -0.728 -12.778 1.731 1.00 0.00 C ATOM 355 CG ARG A 24 -2.193 -12.689 1.321 1.00 0.00 C ATOM 356 CD ARG A 24 -2.363 -12.824 -0.185 1.00 0.00 C ATOM 357 NE ARG A 24 -3.741 -12.566 -0.610 1.00 0.00 N ATOM 358 CZ ARG A 24 -4.178 -12.713 -1.862 1.00 0.00 C ATOM 359 NH1 ARG A 24 -3.356 -13.151 -2.811 1.00 0.00 N ATOM 360 NH2 ARG A 24 -5.441 -12.427 -2.162 1.00 0.00 N ATOM 0 H ARG A 24 2.044 -12.193 0.421 1.00 0.00 H new ATOM 0 HA ARG A 24 -0.059 -11.591 0.073 1.00 0.00 H new ATOM 0 HB2 ARG A 24 -0.331 -13.744 1.419 1.00 0.00 H new ATOM 0 HB3 ARG A 24 -0.662 -12.743 2.818 1.00 0.00 H new ATOM 0 HG2 ARG A 24 -2.760 -13.473 1.823 1.00 0.00 H new ATOM 0 HG3 ARG A 24 -2.606 -11.736 1.650 1.00 0.00 H new ATOM 0 HD2 ARG A 24 -1.692 -12.128 -0.689 1.00 0.00 H new ATOM 0 HD3 ARG A 24 -2.071 -13.828 -0.494 1.00 0.00 H new ATOM 0 HE ARG A 24 -4.408 -12.254 0.096 1.00 0.00 H new ATOM 0 HH11 ARG A 24 -2.388 -13.376 -2.583 1.00 0.00 H new ATOM 0 HH12 ARG A 24 -3.694 -13.262 -3.767 1.00 0.00 H new ATOM 0 HH21 ARG A 24 -6.075 -12.095 -1.435 1.00 0.00 H new ATOM 0 HH22 ARG A 24 -5.776 -12.539 -3.119 1.00 0.00 H new ATOM 374 N PHE A 25 0.675 -9.336 1.549 1.00 0.00 N ATOM 375 CA PHE A 25 0.485 -7.989 2.065 1.00 0.00 C ATOM 376 C PHE A 25 1.089 -6.982 1.100 1.00 0.00 C ATOM 377 O PHE A 25 2.205 -7.169 0.612 1.00 0.00 O ATOM 378 CB PHE A 25 1.131 -7.817 3.446 1.00 0.00 C ATOM 379 CG PHE A 25 0.243 -8.174 4.605 1.00 0.00 C ATOM 380 CD1 PHE A 25 -0.568 -7.212 5.185 1.00 0.00 C ATOM 381 CD2 PHE A 25 0.217 -9.461 5.115 1.00 0.00 C ATOM 382 CE1 PHE A 25 -1.387 -7.526 6.251 1.00 0.00 C ATOM 383 CE2 PHE A 25 -0.599 -9.782 6.181 1.00 0.00 C ATOM 384 CZ PHE A 25 -1.403 -8.813 6.751 1.00 0.00 C ATOM 0 H PHE A 25 1.530 -9.457 1.006 1.00 0.00 H new ATOM 0 HA PHE A 25 -0.587 -7.818 2.166 1.00 0.00 H new ATOM 0 HB2 PHE A 25 2.029 -8.433 3.491 1.00 0.00 H new ATOM 0 HB3 PHE A 25 1.450 -6.780 3.556 1.00 0.00 H new ATOM 0 HD1 PHE A 25 -0.559 -6.204 4.798 1.00 0.00 H new ATOM 0 HD2 PHE A 25 0.843 -10.223 4.674 1.00 0.00 H new ATOM 0 HE1 PHE A 25 -2.014 -6.766 6.693 1.00 0.00 H new ATOM 0 HE2 PHE A 25 -0.609 -10.790 6.569 1.00 0.00 H new ATOM 0 HZ PHE A 25 -2.042 -9.062 7.585 1.00 0.00 H new ATOM 394 N LEU A 26 0.354 -5.920 0.826 1.00 0.00 N ATOM 395 CA LEU A 26 0.820 -4.884 -0.077 1.00 0.00 C ATOM 396 C LEU A 26 1.150 -3.620 0.702 1.00 0.00 C ATOM 397 O LEU A 26 0.359 -3.158 1.527 1.00 0.00 O ATOM 398 CB LEU A 26 -0.229 -4.570 -1.156 1.00 0.00 C ATOM 399 CG LEU A 26 -0.430 -5.644 -2.237 1.00 0.00 C ATOM 400 CD1 LEU A 26 0.905 -6.079 -2.821 1.00 0.00 C ATOM 401 CD2 LEU A 26 -1.198 -6.840 -1.690 1.00 0.00 C ATOM 0 H LEU A 26 -0.573 -5.752 1.218 1.00 0.00 H new ATOM 0 HA LEU A 26 1.719 -5.251 -0.572 1.00 0.00 H new ATOM 0 HB2 LEU A 26 -1.186 -4.396 -0.664 1.00 0.00 H new ATOM 0 HB3 LEU A 26 0.052 -3.638 -1.646 1.00 0.00 H new ATOM 0 HG LEU A 26 -1.025 -5.204 -3.037 1.00 0.00 H new ATOM 0 HD11 LEU A 26 0.738 -6.839 -3.584 1.00 0.00 H new ATOM 0 HD12 LEU A 26 1.404 -5.219 -3.269 1.00 0.00 H new ATOM 0 HD13 LEU A 26 1.532 -6.490 -2.030 1.00 0.00 H new ATOM 0 HD21 LEU A 26 -1.324 -7.583 -2.478 1.00 0.00 H new ATOM 0 HD22 LEU A 26 -0.643 -7.281 -0.862 1.00 0.00 H new ATOM 0 HD23 LEU A 26 -2.177 -6.514 -1.338 1.00 0.00 H new ATOM 413 N TYR A 27 2.309 -3.056 0.427 1.00 0.00 N ATOM 414 CA TYR A 27 2.736 -1.834 1.082 1.00 0.00 C ATOM 415 C TYR A 27 2.411 -0.667 0.166 1.00 0.00 C ATOM 416 O TYR A 27 2.934 -0.587 -0.943 1.00 0.00 O ATOM 417 CB TYR A 27 4.237 -1.886 1.377 1.00 0.00 C ATOM 418 CG TYR A 27 4.710 -0.836 2.358 1.00 0.00 C ATOM 419 CD1 TYR A 27 4.052 -0.640 3.565 1.00 0.00 C ATOM 420 CD2 TYR A 27 5.822 -0.052 2.080 1.00 0.00 C ATOM 421 CE1 TYR A 27 4.487 0.311 4.467 1.00 0.00 C ATOM 422 CE2 TYR A 27 6.265 0.900 2.978 1.00 0.00 C ATOM 423 CZ TYR A 27 5.594 1.078 4.170 1.00 0.00 C ATOM 424 OH TYR A 27 6.031 2.025 5.067 1.00 0.00 O ATOM 0 H TYR A 27 2.976 -3.427 -0.250 1.00 0.00 H new ATOM 0 HA TYR A 27 2.215 -1.715 2.032 1.00 0.00 H new ATOM 0 HB2 TYR A 27 4.485 -2.872 1.769 1.00 0.00 H new ATOM 0 HB3 TYR A 27 4.785 -1.767 0.442 1.00 0.00 H new ATOM 0 HD1 TYR A 27 3.186 -1.241 3.802 1.00 0.00 H new ATOM 0 HD2 TYR A 27 6.349 -0.189 1.147 1.00 0.00 H new ATOM 0 HE1 TYR A 27 3.963 0.453 5.400 1.00 0.00 H new ATOM 0 HE2 TYR A 27 7.132 1.502 2.748 1.00 0.00 H new ATOM 0 HH TYR A 27 6.822 2.477 4.706 1.00 0.00 H new ATOM 434 N CYS A 28 1.527 0.211 0.599 1.00 0.00 N ATOM 435 CA CYS A 28 1.128 1.337 -0.230 1.00 0.00 C ATOM 436 C CYS A 28 1.598 2.662 0.347 1.00 0.00 C ATOM 437 O CYS A 28 1.675 2.828 1.565 1.00 0.00 O ATOM 438 CB CYS A 28 -0.386 1.358 -0.392 1.00 0.00 C ATOM 439 SG CYS A 28 -1.118 -0.257 -0.808 1.00 0.00 S ATOM 0 H CYS A 28 1.073 0.170 1.512 1.00 0.00 H new ATOM 0 HA CYS A 28 1.602 1.209 -1.203 1.00 0.00 H new ATOM 0 HB2 CYS A 28 -0.834 1.719 0.534 1.00 0.00 H new ATOM 0 HB3 CYS A 28 -0.646 2.073 -1.172 1.00 0.00 H new ATOM 444 N CYS A 29 1.888 3.605 -0.541 1.00 0.00 N ATOM 445 CA CYS A 29 2.331 4.936 -0.145 1.00 0.00 C ATOM 446 C CYS A 29 1.724 5.980 -1.076 1.00 0.00 C ATOM 447 O CYS A 29 2.057 6.029 -2.262 1.00 0.00 O ATOM 448 CB CYS A 29 3.860 5.046 -0.197 1.00 0.00 C ATOM 449 SG CYS A 29 4.752 3.921 0.924 1.00 0.00 S ATOM 0 H CYS A 29 1.823 3.470 -1.550 1.00 0.00 H new ATOM 0 HA CYS A 29 2.001 5.111 0.879 1.00 0.00 H new ATOM 0 HB2 CYS A 29 4.188 4.853 -1.218 1.00 0.00 H new ATOM 0 HB3 CYS A 29 4.144 6.071 0.040 1.00 0.00 H new ATOM 454 N PRO A 30 0.823 6.828 -0.557 1.00 0.00 N ATOM 455 CA PRO A 30 0.168 7.875 -1.347 1.00 0.00 C ATOM 456 C PRO A 30 1.164 8.935 -1.809 1.00 0.00 C ATOM 457 O PRO A 30 1.140 9.371 -2.962 1.00 0.00 O ATOM 458 CB PRO A 30 -0.859 8.482 -0.381 1.00 0.00 C ATOM 459 CG PRO A 30 -0.975 7.505 0.742 1.00 0.00 C ATOM 460 CD PRO A 30 0.362 6.829 0.838 1.00 0.00 C ATOM 0 HA PRO A 30 -0.284 7.480 -2.257 1.00 0.00 H new ATOM 0 HB2 PRO A 30 -0.531 9.457 -0.021 1.00 0.00 H new ATOM 0 HB3 PRO A 30 -1.820 8.631 -0.873 1.00 0.00 H new ATOM 0 HG2 PRO A 30 -1.225 8.010 1.675 1.00 0.00 H new ATOM 0 HG3 PRO A 30 -1.766 6.780 0.549 1.00 0.00 H new ATOM 0 HD2 PRO A 30 1.045 7.373 1.490 1.00 0.00 H new ATOM 0 HD3 PRO A 30 0.277 5.818 1.237 1.00 0.00 H new