USER MOD reduce.3.24.130724 H: found=0, std=0, add=196, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 196 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Single : A 1 SER N :NH3+ 174:sc= 1.96 (180deg=1.61) USER MOD Single : A 1 SER OG : rot 180:sc= 0.142 USER MOD Single : A 4 SER OG : rot 180:sc= 0 USER MOD Single : A 8 THR OG1 : rot 3:sc= 0.67 USER MOD Single : A 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 13 LYS NZ :NH3+ -124:sc= 1.18 (180deg=0.282) USER MOD Single : A 15 TYR OH : rot 180:sc= 0 USER MOD Single : A 16 THR OG1 : rot 124:sc= 0.208 USER MOD Single : A 20 SER OG : rot 180:sc= 0 USER MOD Single : A 22 SER OG : rot 180:sc= 0 USER MOD Single : A 23 TYR OH : rot 180:sc= 0 USER MOD Single : A 27 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N SER A 1 -4.447 7.357 0.477 1.00 0.00 N ATOM 2 CA SER A 1 -3.976 7.043 -0.886 1.00 0.00 C ATOM 3 C SER A 1 -3.362 8.283 -1.513 1.00 0.00 C ATOM 4 O SER A 1 -3.955 9.360 -1.474 1.00 0.00 O ATOM 5 CB SER A 1 -5.171 6.552 -1.711 1.00 0.00 C ATOM 6 OG SER A 1 -4.755 5.738 -2.797 1.00 0.00 O ATOM 0 H1 SER A 1 -4.957 6.538 0.865 1.00 0.00 H new ATOM 0 H2 SER A 1 -3.632 7.577 1.084 1.00 0.00 H new ATOM 0 H3 SER A 1 -5.085 8.178 0.443 1.00 0.00 H new ATOM 0 HA SER A 1 -3.213 6.265 -0.856 1.00 0.00 H new ATOM 0 HB2 SER A 1 -5.849 5.987 -1.071 1.00 0.00 H new ATOM 0 HB3 SER A 1 -5.729 7.408 -2.090 1.00 0.00 H new ATOM 0 HG SER A 1 -5.540 5.440 -3.302 1.00 0.00 H new ATOM 14 N ALA A 2 -2.178 8.132 -2.081 1.00 0.00 N ATOM 15 CA ALA A 2 -1.496 9.243 -2.715 1.00 0.00 C ATOM 16 C ALA A 2 -1.692 9.183 -4.220 1.00 0.00 C ATOM 17 O ALA A 2 -2.439 8.344 -4.719 1.00 0.00 O ATOM 18 CB ALA A 2 -0.015 9.226 -2.368 1.00 0.00 C ATOM 0 H ALA A 2 -1.670 7.248 -2.115 1.00 0.00 H new ATOM 0 HA ALA A 2 -1.923 10.175 -2.344 1.00 0.00 H new ATOM 0 HB1 ALA A 2 0.482 10.067 -2.852 1.00 0.00 H new ATOM 0 HB2 ALA A 2 0.107 9.306 -1.288 1.00 0.00 H new ATOM 0 HB3 ALA A 2 0.429 8.293 -2.715 1.00 0.00 H new ATOM 24 N ILE A 3 -1.013 10.068 -4.937 1.00 0.00 N ATOM 25 CA ILE A 3 -1.109 10.107 -6.387 1.00 0.00 C ATOM 26 C ILE A 3 -0.605 8.796 -6.985 1.00 0.00 C ATOM 27 O ILE A 3 -1.211 8.241 -7.898 1.00 0.00 O ATOM 28 CB ILE A 3 -0.301 11.288 -6.973 1.00 0.00 C ATOM 29 CG1 ILE A 3 -0.774 12.618 -6.369 1.00 0.00 C ATOM 30 CG2 ILE A 3 -0.416 11.323 -8.492 1.00 0.00 C ATOM 31 CD1 ILE A 3 -2.241 12.915 -6.609 1.00 0.00 C ATOM 0 H ILE A 3 -0.389 10.769 -4.536 1.00 0.00 H new ATOM 0 HA ILE A 3 -2.159 10.246 -6.646 1.00 0.00 H new ATOM 0 HB ILE A 3 0.748 11.143 -6.713 1.00 0.00 H new ATOM 0 HG12 ILE A 3 -0.587 12.605 -5.295 1.00 0.00 H new ATOM 0 HG13 ILE A 3 -0.176 13.428 -6.787 1.00 0.00 H new ATOM 0 HG21 ILE A 3 0.161 12.162 -8.881 1.00 0.00 H new ATOM 0 HG22 ILE A 3 -0.029 10.393 -8.908 1.00 0.00 H new ATOM 0 HG23 ILE A 3 -1.462 11.439 -8.775 1.00 0.00 H new ATOM 0 HD11 ILE A 3 -2.498 13.871 -6.152 1.00 0.00 H new ATOM 0 HD12 ILE A 3 -2.432 12.962 -7.681 1.00 0.00 H new ATOM 0 HD13 ILE A 3 -2.849 12.126 -6.166 1.00 0.00 H new ATOM 43 N SER A 4 0.508 8.306 -6.454 1.00 0.00 N ATOM 44 CA SER A 4 1.108 7.071 -6.915 1.00 0.00 C ATOM 45 C SER A 4 0.429 5.838 -6.312 1.00 0.00 C ATOM 46 O SER A 4 1.091 4.848 -6.001 1.00 0.00 O ATOM 47 CB SER A 4 2.581 7.087 -6.543 1.00 0.00 C ATOM 48 OG SER A 4 3.195 8.295 -6.962 1.00 0.00 O ATOM 0 H SER A 4 1.016 8.757 -5.693 1.00 0.00 H new ATOM 0 HA SER A 4 0.982 7.005 -7.996 1.00 0.00 H new ATOM 0 HB2 SER A 4 2.689 6.974 -5.464 1.00 0.00 H new ATOM 0 HB3 SER A 4 3.086 6.238 -7.004 1.00 0.00 H new ATOM 0 HG SER A 4 4.142 8.285 -6.711 1.00 0.00 H new ATOM 54 N CYS A 5 -0.880 5.901 -6.144 1.00 0.00 N ATOM 55 CA CYS A 5 -1.633 4.815 -5.586 1.00 0.00 C ATOM 56 C CYS A 5 -2.933 4.649 -6.374 1.00 0.00 C ATOM 57 O CYS A 5 -2.909 4.451 -7.587 1.00 0.00 O ATOM 58 CB CYS A 5 -1.921 5.106 -4.113 1.00 0.00 C ATOM 59 SG CYS A 5 -0.440 5.491 -3.109 1.00 0.00 S ATOM 0 H CYS A 5 -1.443 6.714 -6.395 1.00 0.00 H new ATOM 0 HA CYS A 5 -1.065 3.887 -5.651 1.00 0.00 H new ATOM 0 HB2 CYS A 5 -2.614 5.945 -4.051 1.00 0.00 H new ATOM 0 HB3 CYS A 5 -2.425 4.243 -3.677 1.00 0.00 H new ATOM 64 N GLY A 6 -4.054 4.776 -5.679 1.00 0.00 N ATOM 65 CA GLY A 6 -5.368 4.682 -6.302 1.00 0.00 C ATOM 66 C GLY A 6 -5.605 3.415 -7.113 1.00 0.00 C ATOM 67 O GLY A 6 -6.201 3.479 -8.189 1.00 0.00 O ATOM 0 H GLY A 6 -4.080 4.946 -4.674 1.00 0.00 H new ATOM 0 HA2 GLY A 6 -6.128 4.745 -5.523 1.00 0.00 H new ATOM 0 HA3 GLY A 6 -5.507 5.544 -6.954 1.00 0.00 H new ATOM 71 N GLU A 7 -5.171 2.267 -6.604 1.00 0.00 N ATOM 72 CA GLU A 7 -5.374 1.004 -7.311 1.00 0.00 C ATOM 73 C GLU A 7 -5.129 -0.192 -6.402 1.00 0.00 C ATOM 74 O GLU A 7 -5.153 -0.077 -5.176 1.00 0.00 O ATOM 75 CB GLU A 7 -4.487 0.928 -8.559 1.00 0.00 C ATOM 76 CG GLU A 7 -2.999 0.942 -8.275 1.00 0.00 C ATOM 77 CD GLU A 7 -2.299 -0.289 -8.820 1.00 0.00 C ATOM 78 OE1 GLU A 7 -2.997 -1.266 -9.173 1.00 0.00 O ATOM 79 OE2 GLU A 7 -1.050 -0.292 -8.867 1.00 0.00 O ATOM 0 H GLU A 7 -4.681 2.183 -5.713 1.00 0.00 H new ATOM 0 HA GLU A 7 -6.416 0.970 -7.628 1.00 0.00 H new ATOM 0 HB2 GLU A 7 -4.731 0.018 -9.107 1.00 0.00 H new ATOM 0 HB3 GLU A 7 -4.727 1.767 -9.212 1.00 0.00 H new ATOM 0 HG2 GLU A 7 -2.555 1.835 -8.716 1.00 0.00 H new ATOM 0 HG3 GLU A 7 -2.837 1.003 -7.199 1.00 0.00 H new ATOM 86 N THR A 8 -4.910 -1.333 -7.018 1.00 0.00 N ATOM 87 CA THR A 8 -4.663 -2.577 -6.306 1.00 0.00 C ATOM 88 C THR A 8 -3.217 -2.663 -5.820 1.00 0.00 C ATOM 89 O THR A 8 -2.328 -2.009 -6.355 1.00 0.00 O ATOM 90 CB THR A 8 -4.971 -3.787 -7.202 1.00 0.00 C ATOM 91 OG1 THR A 8 -4.330 -3.638 -8.479 1.00 0.00 O ATOM 92 CG2 THR A 8 -6.472 -3.949 -7.400 1.00 0.00 C ATOM 0 H THR A 8 -4.897 -1.429 -8.033 1.00 0.00 H new ATOM 0 HA THR A 8 -5.324 -2.590 -5.440 1.00 0.00 H new ATOM 0 HB THR A 8 -4.586 -4.678 -6.707 1.00 0.00 H new ATOM 0 HG1 THR A 8 -3.790 -2.820 -8.481 1.00 0.00 H new ATOM 0 HG21 THR A 8 -6.664 -4.812 -8.038 1.00 0.00 H new ATOM 0 HG22 THR A 8 -6.953 -4.098 -6.433 1.00 0.00 H new ATOM 0 HG23 THR A 8 -6.876 -3.053 -7.871 1.00 0.00 H new ATOM 100 N CYS A 9 -2.974 -3.473 -4.804 1.00 0.00 N ATOM 101 CA CYS A 9 -1.626 -3.619 -4.285 1.00 0.00 C ATOM 102 C CYS A 9 -1.425 -4.995 -3.670 1.00 0.00 C ATOM 103 O CYS A 9 -1.601 -5.182 -2.469 1.00 0.00 O ATOM 104 CB CYS A 9 -1.322 -2.529 -3.261 1.00 0.00 C ATOM 105 SG CYS A 9 0.430 -2.472 -2.770 1.00 0.00 S ATOM 0 H CYS A 9 -3.682 -4.032 -4.328 1.00 0.00 H new ATOM 0 HA CYS A 9 -0.932 -3.514 -5.119 1.00 0.00 H new ATOM 0 HB2 CYS A 9 -1.608 -1.562 -3.674 1.00 0.00 H new ATOM 0 HB3 CYS A 9 -1.936 -2.691 -2.375 1.00 0.00 H new ATOM 110 N PHE A 10 -1.061 -5.961 -4.500 1.00 0.00 N ATOM 111 CA PHE A 10 -0.838 -7.325 -4.047 1.00 0.00 C ATOM 112 C PHE A 10 0.577 -7.502 -3.488 1.00 0.00 C ATOM 113 O PHE A 10 1.267 -8.464 -3.824 1.00 0.00 O ATOM 114 CB PHE A 10 -1.077 -8.302 -5.202 1.00 0.00 C ATOM 115 CG PHE A 10 -2.521 -8.440 -5.609 1.00 0.00 C ATOM 116 CD1 PHE A 10 -3.250 -7.341 -6.043 1.00 0.00 C ATOM 117 CD2 PHE A 10 -3.148 -9.675 -5.562 1.00 0.00 C ATOM 118 CE1 PHE A 10 -4.572 -7.472 -6.420 1.00 0.00 C ATOM 119 CE2 PHE A 10 -4.471 -9.811 -5.939 1.00 0.00 C ATOM 120 CZ PHE A 10 -5.184 -8.709 -6.368 1.00 0.00 C ATOM 0 H PHE A 10 -0.913 -5.823 -5.500 1.00 0.00 H new ATOM 0 HA PHE A 10 -1.543 -7.537 -3.243 1.00 0.00 H new ATOM 0 HB2 PHE A 10 -0.498 -7.974 -6.065 1.00 0.00 H new ATOM 0 HB3 PHE A 10 -0.697 -9.283 -4.917 1.00 0.00 H new ATOM 0 HD1 PHE A 10 -2.777 -6.371 -6.086 1.00 0.00 H new ATOM 0 HD2 PHE A 10 -2.597 -10.541 -5.227 1.00 0.00 H new ATOM 0 HE1 PHE A 10 -5.127 -6.608 -6.755 1.00 0.00 H new ATOM 0 HE2 PHE A 10 -4.947 -10.780 -5.898 1.00 0.00 H new ATOM 0 HZ PHE A 10 -6.218 -8.814 -6.662 1.00 0.00 H new ATOM 130 N LYS A 11 0.994 -6.575 -2.628 1.00 0.00 N ATOM 131 CA LYS A 11 2.315 -6.619 -2.006 1.00 0.00 C ATOM 132 C LYS A 11 2.470 -5.432 -1.051 1.00 0.00 C ATOM 133 O LYS A 11 1.781 -5.360 -0.039 1.00 0.00 O ATOM 134 CB LYS A 11 3.431 -6.619 -3.068 1.00 0.00 C ATOM 135 CG LYS A 11 4.778 -7.093 -2.536 1.00 0.00 C ATOM 136 CD LYS A 11 5.773 -7.361 -3.658 1.00 0.00 C ATOM 137 CE LYS A 11 6.135 -6.094 -4.419 1.00 0.00 C ATOM 138 NZ LYS A 11 7.143 -6.356 -5.483 1.00 0.00 N ATOM 0 H LYS A 11 0.428 -5.775 -2.344 1.00 0.00 H new ATOM 0 HA LYS A 11 2.406 -7.546 -1.440 1.00 0.00 H new ATOM 0 HB2 LYS A 11 3.132 -7.259 -3.898 1.00 0.00 H new ATOM 0 HB3 LYS A 11 3.542 -5.611 -3.467 1.00 0.00 H new ATOM 0 HG2 LYS A 11 5.186 -6.340 -1.861 1.00 0.00 H new ATOM 0 HG3 LYS A 11 4.637 -8.002 -1.952 1.00 0.00 H new ATOM 0 HD2 LYS A 11 6.678 -7.804 -3.241 1.00 0.00 H new ATOM 0 HD3 LYS A 11 5.351 -8.090 -4.349 1.00 0.00 H new ATOM 0 HE2 LYS A 11 5.236 -5.670 -4.867 1.00 0.00 H new ATOM 0 HE3 LYS A 11 6.526 -5.351 -3.723 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 7.363 -5.469 -5.979 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 8.010 -6.737 -5.053 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 6.761 -7.045 -6.161 1.00 0.00 H new ATOM 152 N PHE A 12 3.368 -4.506 -1.380 1.00 0.00 N ATOM 153 CA PHE A 12 3.599 -3.324 -0.554 1.00 0.00 C ATOM 154 C PHE A 12 4.104 -2.159 -1.405 1.00 0.00 C ATOM 155 O PHE A 12 5.020 -1.444 -1.010 1.00 0.00 O ATOM 156 CB PHE A 12 4.585 -3.640 0.585 1.00 0.00 C ATOM 157 CG PHE A 12 5.805 -4.425 0.167 1.00 0.00 C ATOM 158 CD1 PHE A 12 6.685 -3.934 -0.787 1.00 0.00 C ATOM 159 CD2 PHE A 12 6.068 -5.662 0.737 1.00 0.00 C ATOM 160 CE1 PHE A 12 7.800 -4.658 -1.163 1.00 0.00 C ATOM 161 CE2 PHE A 12 7.182 -6.391 0.364 1.00 0.00 C ATOM 162 CZ PHE A 12 8.048 -5.888 -0.587 1.00 0.00 C ATOM 0 H PHE A 12 3.950 -4.552 -2.217 1.00 0.00 H new ATOM 0 HA PHE A 12 2.650 -3.029 -0.107 1.00 0.00 H new ATOM 0 HB2 PHE A 12 4.910 -2.702 1.035 1.00 0.00 H new ATOM 0 HB3 PHE A 12 4.058 -4.199 1.358 1.00 0.00 H new ATOM 0 HD1 PHE A 12 6.496 -2.973 -1.242 1.00 0.00 H new ATOM 0 HD2 PHE A 12 5.394 -6.060 1.481 1.00 0.00 H new ATOM 0 HE1 PHE A 12 8.476 -4.262 -1.906 1.00 0.00 H new ATOM 0 HE2 PHE A 12 7.375 -7.353 0.816 1.00 0.00 H new ATOM 0 HZ PHE A 12 8.918 -6.456 -0.880 1.00 0.00 H new ATOM 172 N LYS A 13 3.514 -1.970 -2.581 1.00 0.00 N ATOM 173 CA LYS A 13 3.950 -0.894 -3.469 1.00 0.00 C ATOM 174 C LYS A 13 3.187 0.413 -3.260 1.00 0.00 C ATOM 175 O LYS A 13 2.943 1.153 -4.208 1.00 0.00 O ATOM 176 CB LYS A 13 3.893 -1.334 -4.951 1.00 0.00 C ATOM 177 CG LYS A 13 2.594 -2.020 -5.390 1.00 0.00 C ATOM 178 CD LYS A 13 1.422 -1.050 -5.528 1.00 0.00 C ATOM 179 CE LYS A 13 1.586 -0.100 -6.709 1.00 0.00 C ATOM 180 NZ LYS A 13 1.299 -0.762 -8.008 1.00 0.00 N ATOM 0 H LYS A 13 2.745 -2.537 -2.939 1.00 0.00 H new ATOM 0 HA LYS A 13 4.987 -0.689 -3.203 1.00 0.00 H new ATOM 0 HB2 LYS A 13 4.049 -0.456 -5.578 1.00 0.00 H new ATOM 0 HB3 LYS A 13 4.724 -2.013 -5.142 1.00 0.00 H new ATOM 0 HG2 LYS A 13 2.759 -2.520 -6.345 1.00 0.00 H new ATOM 0 HG3 LYS A 13 2.335 -2.793 -4.666 1.00 0.00 H new ATOM 0 HD2 LYS A 13 0.498 -1.616 -5.647 1.00 0.00 H new ATOM 0 HD3 LYS A 13 1.325 -0.470 -4.610 1.00 0.00 H new ATOM 0 HE2 LYS A 13 0.918 0.752 -6.583 1.00 0.00 H new ATOM 0 HE3 LYS A 13 2.603 0.291 -6.720 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 2.121 -0.662 -8.638 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 1.107 -1.771 -7.848 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 0.469 -0.317 -8.449 1.00 0.00 H new ATOM 194 N CYS A 14 2.845 0.717 -2.023 1.00 0.00 N ATOM 195 CA CYS A 14 2.140 1.954 -1.730 1.00 0.00 C ATOM 196 C CYS A 14 2.674 2.585 -0.460 1.00 0.00 C ATOM 197 O CYS A 14 1.931 2.871 0.476 1.00 0.00 O ATOM 198 CB CYS A 14 0.636 1.717 -1.628 1.00 0.00 C ATOM 199 SG CYS A 14 -0.136 1.248 -3.209 1.00 0.00 S ATOM 0 H CYS A 14 3.041 0.132 -1.210 1.00 0.00 H new ATOM 0 HA CYS A 14 2.314 2.645 -2.555 1.00 0.00 H new ATOM 0 HB2 CYS A 14 0.449 0.932 -0.895 1.00 0.00 H new ATOM 0 HB3 CYS A 14 0.158 2.623 -1.254 1.00 0.00 H new ATOM 204 N TYR A 15 3.978 2.810 -0.450 1.00 0.00 N ATOM 205 CA TYR A 15 4.649 3.430 0.681 1.00 0.00 C ATOM 206 C TYR A 15 4.758 4.935 0.458 1.00 0.00 C ATOM 207 O TYR A 15 5.596 5.614 1.050 1.00 0.00 O ATOM 208 CB TYR A 15 6.030 2.796 0.887 1.00 0.00 C ATOM 209 CG TYR A 15 6.728 2.414 -0.403 1.00 0.00 C ATOM 210 CD1 TYR A 15 7.239 3.382 -1.260 1.00 0.00 C ATOM 211 CD2 TYR A 15 6.879 1.079 -0.757 1.00 0.00 C ATOM 212 CE1 TYR A 15 7.875 3.030 -2.434 1.00 0.00 C ATOM 213 CE2 TYR A 15 7.515 0.720 -1.930 1.00 0.00 C ATOM 214 CZ TYR A 15 8.011 1.697 -2.765 1.00 0.00 C ATOM 215 OH TYR A 15 8.642 1.343 -3.934 1.00 0.00 O ATOM 0 H TYR A 15 4.599 2.569 -1.222 1.00 0.00 H new ATOM 0 HA TYR A 15 4.064 3.262 1.585 1.00 0.00 H new ATOM 0 HB2 TYR A 15 6.661 3.494 1.437 1.00 0.00 H new ATOM 0 HB3 TYR A 15 5.922 1.906 1.508 1.00 0.00 H new ATOM 0 HD1 TYR A 15 7.137 4.426 -1.003 1.00 0.00 H new ATOM 0 HD2 TYR A 15 6.493 0.309 -0.105 1.00 0.00 H new ATOM 0 HE1 TYR A 15 8.264 3.794 -3.090 1.00 0.00 H new ATOM 0 HE2 TYR A 15 7.623 -0.322 -2.191 1.00 0.00 H new ATOM 0 HH TYR A 15 8.655 0.367 -4.016 1.00 0.00 H new ATOM 225 N THR A 16 3.889 5.436 -0.406 1.00 0.00 N ATOM 226 CA THR A 16 3.838 6.847 -0.739 1.00 0.00 C ATOM 227 C THR A 16 3.175 7.623 0.402 1.00 0.00 C ATOM 228 O THR A 16 2.253 7.113 1.036 1.00 0.00 O ATOM 229 CB THR A 16 3.039 7.049 -2.048 1.00 0.00 C ATOM 230 OG1 THR A 16 3.075 5.840 -2.822 1.00 0.00 O ATOM 231 CG2 THR A 16 3.618 8.188 -2.874 1.00 0.00 C ATOM 0 H THR A 16 3.197 4.871 -0.897 1.00 0.00 H new ATOM 0 HA THR A 16 4.853 7.219 -0.882 1.00 0.00 H new ATOM 0 HB THR A 16 2.011 7.299 -1.785 1.00 0.00 H new ATOM 0 HG1 THR A 16 2.160 5.543 -3.008 1.00 0.00 H new ATOM 0 HG21 THR A 16 3.036 8.307 -3.788 1.00 0.00 H new ATOM 0 HG22 THR A 16 3.580 9.112 -2.297 1.00 0.00 H new ATOM 0 HG23 THR A 16 4.653 7.962 -3.130 1.00 0.00 H new ATOM 239 N PRO A 17 3.637 8.853 0.697 1.00 0.00 N ATOM 240 CA PRO A 17 3.074 9.669 1.778 1.00 0.00 C ATOM 241 C PRO A 17 1.548 9.759 1.704 1.00 0.00 C ATOM 242 O PRO A 17 0.985 10.032 0.642 1.00 0.00 O ATOM 243 CB PRO A 17 3.701 11.043 1.544 1.00 0.00 C ATOM 244 CG PRO A 17 4.996 10.752 0.869 1.00 0.00 C ATOM 245 CD PRO A 17 4.753 9.535 0.016 1.00 0.00 C ATOM 0 HA PRO A 17 3.287 9.248 2.761 1.00 0.00 H new ATOM 0 HB2 PRO A 17 3.062 11.670 0.923 1.00 0.00 H new ATOM 0 HB3 PRO A 17 3.854 11.575 2.483 1.00 0.00 H new ATOM 0 HG2 PRO A 17 5.318 11.597 0.261 1.00 0.00 H new ATOM 0 HG3 PRO A 17 5.784 10.566 1.599 1.00 0.00 H new ATOM 0 HD2 PRO A 17 4.492 9.807 -1.007 1.00 0.00 H new ATOM 0 HD3 PRO A 17 5.637 8.900 -0.039 1.00 0.00 H new ATOM 253 N ARG A 18 0.895 9.512 2.842 1.00 0.00 N ATOM 254 CA ARG A 18 -0.563 9.543 2.941 1.00 0.00 C ATOM 255 C ARG A 18 -1.176 8.434 2.072 1.00 0.00 C ATOM 256 O ARG A 18 -2.224 8.606 1.448 1.00 0.00 O ATOM 257 CB ARG A 18 -1.086 10.932 2.544 1.00 0.00 C ATOM 258 CG ARG A 18 -2.560 11.174 2.851 1.00 0.00 C ATOM 259 CD ARG A 18 -2.854 11.069 4.343 1.00 0.00 C ATOM 260 NE ARG A 18 -2.140 12.081 5.133 1.00 0.00 N ATOM 261 CZ ARG A 18 -2.402 13.394 5.100 1.00 0.00 C ATOM 262 NH1 ARG A 18 -3.377 13.870 4.330 1.00 0.00 N ATOM 263 NH2 ARG A 18 -1.690 14.231 5.850 1.00 0.00 N ATOM 0 H ARG A 18 1.363 9.285 3.719 1.00 0.00 H new ATOM 0 HA ARG A 18 -0.862 9.357 3.973 1.00 0.00 H new ATOM 0 HB2 ARG A 18 -0.494 11.688 3.059 1.00 0.00 H new ATOM 0 HB3 ARG A 18 -0.924 11.073 1.475 1.00 0.00 H new ATOM 0 HG2 ARG A 18 -2.848 12.162 2.493 1.00 0.00 H new ATOM 0 HG3 ARG A 18 -3.168 10.449 2.309 1.00 0.00 H new ATOM 0 HD2 ARG A 18 -3.926 11.176 4.506 1.00 0.00 H new ATOM 0 HD3 ARG A 18 -2.576 10.076 4.695 1.00 0.00 H new ATOM 0 HE ARG A 18 -1.393 11.762 5.749 1.00 0.00 H new ATOM 0 HH11 ARG A 18 -3.932 13.233 3.758 1.00 0.00 H new ATOM 0 HH12 ARG A 18 -3.569 14.872 4.311 1.00 0.00 H new ATOM 0 HH21 ARG A 18 -0.946 13.872 6.449 1.00 0.00 H new ATOM 0 HH22 ARG A 18 -1.888 15.231 5.826 1.00 0.00 H new ATOM 277 N CYS A 19 -0.503 7.293 2.050 1.00 0.00 N ATOM 278 CA CYS A 19 -0.940 6.137 1.281 1.00 0.00 C ATOM 279 C CYS A 19 -0.470 4.867 1.974 1.00 0.00 C ATOM 280 O CYS A 19 0.573 4.864 2.631 1.00 0.00 O ATOM 281 CB CYS A 19 -0.382 6.206 -0.145 1.00 0.00 C ATOM 282 SG CYS A 19 -0.923 4.854 -1.240 1.00 0.00 S ATOM 0 H CYS A 19 0.364 7.142 2.566 1.00 0.00 H new ATOM 0 HA CYS A 19 -2.028 6.132 1.221 1.00 0.00 H new ATOM 0 HB2 CYS A 19 -0.677 7.156 -0.590 1.00 0.00 H new ATOM 0 HB3 CYS A 19 0.707 6.201 -0.095 1.00 0.00 H new ATOM 287 N SER A 20 -1.240 3.799 1.848 1.00 0.00 N ATOM 288 CA SER A 20 -0.892 2.540 2.477 1.00 0.00 C ATOM 289 C SER A 20 -1.315 1.354 1.648 1.00 0.00 C ATOM 290 O SER A 20 -2.441 1.273 1.150 1.00 0.00 O ATOM 291 CB SER A 20 -1.506 2.448 3.868 1.00 0.00 C ATOM 292 OG SER A 20 -2.648 3.283 3.981 1.00 0.00 O ATOM 0 H SER A 20 -2.110 3.781 1.315 1.00 0.00 H new ATOM 0 HA SER A 20 0.195 2.515 2.560 1.00 0.00 H new ATOM 0 HB2 SER A 20 -1.785 1.415 4.078 1.00 0.00 H new ATOM 0 HB3 SER A 20 -0.766 2.736 4.615 1.00 0.00 H new ATOM 0 HG SER A 20 -3.023 3.204 4.883 1.00 0.00 H new ATOM 298 N CYS A 21 -0.397 0.422 1.526 1.00 0.00 N ATOM 299 CA CYS A 21 -0.652 -0.789 0.786 1.00 0.00 C ATOM 300 C CYS A 21 -1.108 -1.882 1.734 1.00 0.00 C ATOM 301 O CYS A 21 -0.304 -2.616 2.307 1.00 0.00 O ATOM 302 CB CYS A 21 0.574 -1.227 -0.019 1.00 0.00 C ATOM 303 SG CYS A 21 0.385 -2.861 -0.789 1.00 0.00 S ATOM 0 H CYS A 21 0.537 0.482 1.932 1.00 0.00 H new ATOM 0 HA CYS A 21 -1.447 -0.593 0.067 1.00 0.00 H new ATOM 0 HB2 CYS A 21 0.772 -0.488 -0.796 1.00 0.00 H new ATOM 0 HB3 CYS A 21 1.444 -1.241 0.637 1.00 0.00 H new ATOM 308 N SER A 22 -2.412 -1.989 1.870 1.00 0.00 N ATOM 309 CA SER A 22 -3.026 -2.990 2.706 1.00 0.00 C ATOM 310 C SER A 22 -3.389 -4.145 1.803 1.00 0.00 C ATOM 311 O SER A 22 -4.551 -4.306 1.430 1.00 0.00 O ATOM 312 CB SER A 22 -4.266 -2.410 3.399 1.00 0.00 C ATOM 313 OG SER A 22 -4.856 -3.341 4.291 1.00 0.00 O ATOM 0 H SER A 22 -3.079 -1.378 1.399 1.00 0.00 H new ATOM 0 HA SER A 22 -2.351 -3.324 3.494 1.00 0.00 H new ATOM 0 HB2 SER A 22 -3.988 -1.509 3.946 1.00 0.00 H new ATOM 0 HB3 SER A 22 -4.997 -2.114 2.647 1.00 0.00 H new ATOM 0 HG SER A 22 -5.641 -2.936 4.714 1.00 0.00 H new ATOM 319 N TYR A 23 -2.359 -4.887 1.395 1.00 0.00 N ATOM 320 CA TYR A 23 -2.503 -5.996 0.464 1.00 0.00 C ATOM 321 C TYR A 23 -3.777 -6.797 0.720 1.00 0.00 C ATOM 322 O TYR A 23 -4.101 -7.154 1.855 1.00 0.00 O ATOM 323 CB TYR A 23 -1.256 -6.900 0.491 1.00 0.00 C ATOM 324 CG TYR A 23 -1.212 -7.909 1.620 1.00 0.00 C ATOM 325 CD1 TYR A 23 -1.824 -9.152 1.488 1.00 0.00 C ATOM 326 CD2 TYR A 23 -0.543 -7.629 2.805 1.00 0.00 C ATOM 327 CE1 TYR A 23 -1.777 -10.082 2.508 1.00 0.00 C ATOM 328 CE2 TYR A 23 -0.489 -8.556 3.828 1.00 0.00 C ATOM 329 CZ TYR A 23 -1.109 -9.780 3.675 1.00 0.00 C ATOM 330 OH TYR A 23 -1.059 -10.705 4.693 1.00 0.00 O ATOM 0 H TYR A 23 -1.400 -4.732 1.705 1.00 0.00 H new ATOM 0 HA TYR A 23 -2.593 -5.572 -0.536 1.00 0.00 H new ATOM 0 HB2 TYR A 23 -1.196 -7.436 -0.456 1.00 0.00 H new ATOM 0 HB3 TYR A 23 -0.371 -6.268 0.556 1.00 0.00 H new ATOM 0 HD1 TYR A 23 -2.344 -9.393 0.573 1.00 0.00 H new ATOM 0 HD2 TYR A 23 -0.058 -6.672 2.928 1.00 0.00 H new ATOM 0 HE1 TYR A 23 -2.261 -11.040 2.392 1.00 0.00 H new ATOM 0 HE2 TYR A 23 0.036 -8.324 4.743 1.00 0.00 H new ATOM 0 HH TYR A 23 -0.549 -10.337 5.445 1.00 0.00 H new ATOM 340 N PRO A 24 -4.523 -7.057 -0.351 1.00 0.00 N ATOM 341 CA PRO A 24 -4.152 -6.639 -1.692 1.00 0.00 C ATOM 342 C PRO A 24 -4.848 -5.348 -2.158 1.00 0.00 C ATOM 343 O PRO A 24 -5.326 -5.278 -3.292 1.00 0.00 O ATOM 344 CB PRO A 24 -4.632 -7.837 -2.504 1.00 0.00 C ATOM 345 CG PRO A 24 -5.867 -8.310 -1.794 1.00 0.00 C ATOM 346 CD PRO A 24 -5.782 -7.810 -0.367 1.00 0.00 C ATOM 0 HA PRO A 24 -3.093 -6.396 -1.783 1.00 0.00 H new ATOM 0 HB2 PRO A 24 -4.851 -7.555 -3.534 1.00 0.00 H new ATOM 0 HB3 PRO A 24 -3.873 -8.619 -2.542 1.00 0.00 H new ATOM 0 HG2 PRO A 24 -6.763 -7.927 -2.283 1.00 0.00 H new ATOM 0 HG3 PRO A 24 -5.931 -9.398 -1.817 1.00 0.00 H new ATOM 0 HD2 PRO A 24 -6.632 -7.178 -0.110 1.00 0.00 H new ATOM 0 HD3 PRO A 24 -5.768 -8.633 0.348 1.00 0.00 H new ATOM 354 N VAL A 25 -4.908 -4.320 -1.305 1.00 0.00 N ATOM 355 CA VAL A 25 -5.559 -3.072 -1.685 1.00 0.00 C ATOM 356 C VAL A 25 -4.670 -1.881 -1.359 1.00 0.00 C ATOM 357 O VAL A 25 -3.964 -1.876 -0.357 1.00 0.00 O ATOM 358 CB VAL A 25 -6.911 -2.876 -0.962 1.00 0.00 C ATOM 359 CG1 VAL A 25 -7.723 -1.767 -1.616 1.00 0.00 C ATOM 360 CG2 VAL A 25 -7.710 -4.171 -0.918 1.00 0.00 C ATOM 0 H VAL A 25 -4.519 -4.330 -0.362 1.00 0.00 H new ATOM 0 HA VAL A 25 -5.737 -3.133 -2.759 1.00 0.00 H new ATOM 0 HB VAL A 25 -6.694 -2.582 0.065 1.00 0.00 H new ATOM 0 HG11 VAL A 25 -8.669 -1.649 -1.088 1.00 0.00 H new ATOM 0 HG12 VAL A 25 -7.164 -0.832 -1.572 1.00 0.00 H new ATOM 0 HG13 VAL A 25 -7.918 -2.024 -2.657 1.00 0.00 H new ATOM 0 HG21 VAL A 25 -8.655 -3.998 -0.403 1.00 0.00 H new ATOM 0 HG22 VAL A 25 -7.908 -4.511 -1.934 1.00 0.00 H new ATOM 0 HG23 VAL A 25 -7.140 -4.932 -0.385 1.00 0.00 H new ATOM 370 N CYS A 26 -4.722 -0.873 -2.202 1.00 0.00 N ATOM 371 CA CYS A 26 -3.940 0.331 -1.998 1.00 0.00 C ATOM 372 C CYS A 26 -4.874 1.502 -1.726 1.00 0.00 C ATOM 373 O CYS A 26 -5.762 1.793 -2.527 1.00 0.00 O ATOM 374 CB CYS A 26 -3.075 0.598 -3.227 1.00 0.00 C ATOM 375 SG CYS A 26 -1.993 2.045 -3.090 1.00 0.00 S ATOM 0 H CYS A 26 -5.301 -0.862 -3.041 1.00 0.00 H new ATOM 0 HA CYS A 26 -3.283 0.203 -1.138 1.00 0.00 H new ATOM 0 HB2 CYS A 26 -2.461 -0.281 -3.420 1.00 0.00 H new ATOM 0 HB3 CYS A 26 -3.726 0.728 -4.092 1.00 0.00 H new ATOM 380 N LYS A 27 -4.694 2.151 -0.586 1.00 0.00 N ATOM 381 CA LYS A 27 -5.537 3.259 -0.202 1.00 0.00 C ATOM 382 C LYS A 27 -4.767 4.243 0.662 1.00 0.00 C ATOM 383 O LYS A 27 -5.406 5.097 1.310 1.00 0.00 O ATOM 384 CB LYS A 27 -6.743 2.730 0.568 1.00 0.00 C ATOM 385 CG LYS A 27 -6.361 1.817 1.723 1.00 0.00 C ATOM 386 CD LYS A 27 -7.578 1.319 2.480 1.00 0.00 C ATOM 387 CE LYS A 27 -7.171 0.422 3.637 1.00 0.00 C ATOM 388 NZ LYS A 27 -8.350 -0.079 4.393 1.00 0.00 N ATOM 389 OXT LYS A 27 -3.527 4.178 0.670 1.00 0.00 O ATOM 0 H LYS A 27 -3.965 1.923 0.090 1.00 0.00 H new ATOM 0 HA LYS A 27 -5.871 3.778 -1.101 1.00 0.00 H new ATOM 0 HB2 LYS A 27 -7.318 3.572 0.953 1.00 0.00 H new ATOM 0 HB3 LYS A 27 -7.394 2.186 -0.117 1.00 0.00 H new ATOM 0 HG2 LYS A 27 -5.798 0.965 1.341 1.00 0.00 H new ATOM 0 HG3 LYS A 27 -5.703 2.353 2.407 1.00 0.00 H new ATOM 0 HD2 LYS A 27 -8.149 2.168 2.857 1.00 0.00 H new ATOM 0 HD3 LYS A 27 -8.232 0.770 1.803 1.00 0.00 H new ATOM 0 HE2 LYS A 27 -6.598 -0.424 3.256 1.00 0.00 H new ATOM 0 HE3 LYS A 27 -6.516 0.974 4.311 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 -8.029 -0.687 5.174 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 -8.883 0.727 4.778 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 -8.963 -0.627 3.757 1.00 0.00 H new TER 403 LYS A 27