USER MOD reduce.3.24.130724 H: found=0, std=0, add=196, rem=0, adj=11 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 Set 1.1: A 4 SER OG : rot -170:sc= -0.0189 USER MOD Set 1.2: A 16 THR OG1 : rot -130:sc= 0 USER MOD Single : A 1 SER N :NH3+ 141:sc= 0.0946 (180deg=0) USER MOD Single : A 1 SER OG : rot -78:sc= 0.958 USER MOD Single : A 8 THR OG1 : rot 180:sc= 0.0232 USER MOD Single : A 11 LYS NZ :NH3+ 160:sc= -0.0839 (180deg=-0.422) USER MOD Single : A 13 LYS NZ :NH3+ 145:sc= 0.228 (180deg=-3.76!) USER MOD Single : A 15 TYR OH : rot 180:sc= 0 USER MOD Single : A 20 SER OG : rot 81:sc= 1.29 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 -6.590 9.080 0.215 1.00 0.00 N ATOM 2 CA SER A 1 -5.280 8.598 -0.257 1.00 0.00 C ATOM 3 C SER A 1 -4.664 9.601 -1.216 1.00 0.00 C ATOM 4 O SER A 1 -5.376 10.424 -1.788 1.00 0.00 O ATOM 5 CB SER A 1 -5.491 7.251 -0.935 1.00 0.00 C ATOM 6 OG SER A 1 -6.044 6.320 -0.023 1.00 0.00 O ATOM 0 H1 SER A 1 -7.253 8.281 0.275 1.00 0.00 H new ATOM 0 H2 SER A 1 -6.483 9.513 1.155 1.00 0.00 H new ATOM 0 H3 SER A 1 -6.960 9.787 -0.451 1.00 0.00 H new ATOM 0 HA SER A 1 -4.592 8.484 0.580 1.00 0.00 H new ATOM 0 HB2 SER A 1 -6.154 7.368 -1.792 1.00 0.00 H new ATOM 0 HB3 SER A 1 -4.541 6.876 -1.316 1.00 0.00 H new ATOM 0 HG SER A 1 -5.340 5.989 0.573 1.00 0.00 H new ATOM 14 N ALA A 2 -3.349 9.537 -1.371 1.00 0.00 N ATOM 15 CA ALA A 2 -2.637 10.445 -2.256 1.00 0.00 C ATOM 16 C ALA A 2 -2.813 10.037 -3.718 1.00 0.00 C ATOM 17 O ALA A 2 -3.670 9.216 -4.050 1.00 0.00 O ATOM 18 CB ALA A 2 -1.161 10.488 -1.888 1.00 0.00 C ATOM 0 H ALA A 2 -2.752 8.862 -0.893 1.00 0.00 H new ATOM 0 HA ALA A 2 -3.059 11.442 -2.133 1.00 0.00 H new ATOM 0 HB1 ALA A 2 -0.639 11.171 -2.558 1.00 0.00 H new ATOM 0 HB2 ALA A 2 -1.052 10.834 -0.860 1.00 0.00 H new ATOM 0 HB3 ALA A 2 -0.733 9.490 -1.982 1.00 0.00 H new ATOM 24 N ILE A 3 -1.997 10.621 -4.583 1.00 0.00 N ATOM 25 CA ILE A 3 -2.050 10.341 -6.008 1.00 0.00 C ATOM 26 C ILE A 3 -1.555 8.928 -6.316 1.00 0.00 C ATOM 27 O ILE A 3 -2.064 8.266 -7.218 1.00 0.00 O ATOM 28 CB ILE A 3 -1.209 11.366 -6.806 1.00 0.00 C ATOM 29 CG1 ILE A 3 -1.668 12.796 -6.496 1.00 0.00 C ATOM 30 CG2 ILE A 3 -1.295 11.093 -8.304 1.00 0.00 C ATOM 31 CD1 ILE A 3 -3.120 13.066 -6.841 1.00 0.00 C ATOM 0 H ILE A 3 -1.283 11.299 -4.317 1.00 0.00 H new ATOM 0 HA ILE A 3 -3.094 10.421 -6.312 1.00 0.00 H new ATOM 0 HB ILE A 3 -0.168 11.261 -6.500 1.00 0.00 H new ATOM 0 HG12 ILE A 3 -1.514 12.994 -5.435 1.00 0.00 H new ATOM 0 HG13 ILE A 3 -1.038 13.496 -7.045 1.00 0.00 H new ATOM 0 HG21 ILE A 3 -0.696 11.827 -8.843 1.00 0.00 H new ATOM 0 HG22 ILE A 3 -0.918 10.092 -8.514 1.00 0.00 H new ATOM 0 HG23 ILE A 3 -2.333 11.165 -8.628 1.00 0.00 H new ATOM 0 HD11 ILE A 3 -3.367 14.098 -6.592 1.00 0.00 H new ATOM 0 HD12 ILE A 3 -3.277 12.902 -7.907 1.00 0.00 H new ATOM 0 HD13 ILE A 3 -3.761 12.392 -6.272 1.00 0.00 H new ATOM 43 N SER A 4 -0.549 8.481 -5.572 1.00 0.00 N ATOM 44 CA SER A 4 0.043 7.166 -5.766 1.00 0.00 C ATOM 45 C SER A 4 -0.839 6.021 -5.256 1.00 0.00 C ATOM 46 O SER A 4 -0.337 5.061 -4.674 1.00 0.00 O ATOM 47 CB SER A 4 1.385 7.132 -5.059 1.00 0.00 C ATOM 48 OG SER A 4 2.200 8.223 -5.461 1.00 0.00 O ATOM 0 H SER A 4 -0.123 9.021 -4.819 1.00 0.00 H new ATOM 0 HA SER A 4 0.156 7.011 -6.839 1.00 0.00 H new ATOM 0 HB2 SER A 4 1.233 7.165 -3.980 1.00 0.00 H new ATOM 0 HB3 SER A 4 1.893 6.193 -5.280 1.00 0.00 H new ATOM 0 HG SER A 4 3.109 8.096 -5.118 1.00 0.00 H new ATOM 54 N CYS A 5 -2.132 6.113 -5.500 1.00 0.00 N ATOM 55 CA CYS A 5 -3.066 5.095 -5.104 1.00 0.00 C ATOM 56 C CYS A 5 -3.963 4.772 -6.302 1.00 0.00 C ATOM 57 O CYS A 5 -3.470 4.391 -7.358 1.00 0.00 O ATOM 58 CB CYS A 5 -3.894 5.564 -3.898 1.00 0.00 C ATOM 59 SG CYS A 5 -3.073 5.429 -2.273 1.00 0.00 S ATOM 0 H CYS A 5 -2.559 6.904 -5.982 1.00 0.00 H new ATOM 0 HA CYS A 5 -2.533 4.195 -4.798 1.00 0.00 H new ATOM 0 HB2 CYS A 5 -4.176 6.605 -4.057 1.00 0.00 H new ATOM 0 HB3 CYS A 5 -4.817 4.985 -3.867 1.00 0.00 H new ATOM 64 N GLY A 6 -5.266 4.971 -6.138 1.00 0.00 N ATOM 65 CA GLY A 6 -6.229 4.737 -7.209 1.00 0.00 C ATOM 66 C GLY A 6 -6.121 3.374 -7.879 1.00 0.00 C ATOM 67 O GLY A 6 -6.431 3.249 -9.063 1.00 0.00 O ATOM 0 H GLY A 6 -5.683 5.297 -5.266 1.00 0.00 H new ATOM 0 HA2 GLY A 6 -7.235 4.849 -6.805 1.00 0.00 H new ATOM 0 HA3 GLY A 6 -6.103 5.510 -7.967 1.00 0.00 H new ATOM 71 N GLU A 7 -5.699 2.354 -7.139 1.00 0.00 N ATOM 72 CA GLU A 7 -5.566 1.012 -7.702 1.00 0.00 C ATOM 73 C GLU A 7 -5.389 -0.033 -6.609 1.00 0.00 C ATOM 74 O GLU A 7 -5.363 0.286 -5.413 1.00 0.00 O ATOM 75 CB GLU A 7 -4.361 0.939 -8.651 1.00 0.00 C ATOM 76 CG GLU A 7 -3.033 1.214 -7.959 1.00 0.00 C ATOM 77 CD GLU A 7 -1.847 0.594 -8.672 1.00 0.00 C ATOM 78 OE1 GLU A 7 -1.849 -0.638 -8.884 1.00 0.00 O ATOM 79 OE2 GLU A 7 -0.873 1.319 -8.969 1.00 0.00 O ATOM 0 H GLU A 7 -5.444 2.428 -6.154 1.00 0.00 H new ATOM 0 HA GLU A 7 -6.484 0.803 -8.252 1.00 0.00 H new ATOM 0 HB2 GLU A 7 -4.327 -0.050 -9.108 1.00 0.00 H new ATOM 0 HB3 GLU A 7 -4.498 1.659 -9.458 1.00 0.00 H new ATOM 0 HG2 GLU A 7 -2.884 2.291 -7.889 1.00 0.00 H new ATOM 0 HG3 GLU A 7 -3.076 0.831 -6.939 1.00 0.00 H new ATOM 86 N THR A 8 -5.231 -1.276 -7.040 1.00 0.00 N ATOM 87 CA THR A 8 -5.003 -2.392 -6.141 1.00 0.00 C ATOM 88 C THR A 8 -3.542 -2.386 -5.714 1.00 0.00 C ATOM 89 O THR A 8 -2.725 -1.703 -6.324 1.00 0.00 O ATOM 90 CB THR A 8 -5.338 -3.728 -6.824 1.00 0.00 C ATOM 91 OG1 THR A 8 -4.764 -3.756 -8.138 1.00 0.00 O ATOM 92 CG2 THR A 8 -6.844 -3.929 -6.917 1.00 0.00 C ATOM 0 H THR A 8 -5.258 -1.537 -8.026 1.00 0.00 H new ATOM 0 HA THR A 8 -5.652 -2.285 -5.272 1.00 0.00 H new ATOM 0 HB THR A 8 -4.920 -4.536 -6.224 1.00 0.00 H new ATOM 0 HG1 THR A 8 -4.978 -4.609 -8.570 1.00 0.00 H new ATOM 0 HG21 THR A 8 -7.055 -4.881 -7.404 1.00 0.00 H new ATOM 0 HG22 THR A 8 -7.273 -3.931 -5.915 1.00 0.00 H new ATOM 0 HG23 THR A 8 -7.284 -3.119 -7.499 1.00 0.00 H new ATOM 100 N CYS A 9 -3.186 -3.127 -4.685 1.00 0.00 N ATOM 101 CA CYS A 9 -1.810 -3.135 -4.264 1.00 0.00 C ATOM 102 C CYS A 9 -1.434 -4.439 -3.594 1.00 0.00 C ATOM 103 O CYS A 9 -1.802 -4.702 -2.452 1.00 0.00 O ATOM 104 CB CYS A 9 -1.527 -1.967 -3.336 1.00 0.00 C ATOM 105 SG CYS A 9 0.244 -1.669 -3.112 1.00 0.00 S ATOM 0 H CYS A 9 -3.816 -3.716 -4.140 1.00 0.00 H new ATOM 0 HA CYS A 9 -1.197 -3.033 -5.159 1.00 0.00 H new ATOM 0 HB2 CYS A 9 -1.995 -1.068 -3.737 1.00 0.00 H new ATOM 0 HB3 CYS A 9 -1.985 -2.159 -2.366 1.00 0.00 H new ATOM 110 N PHE A 10 -0.698 -5.244 -4.323 1.00 0.00 N ATOM 111 CA PHE A 10 -0.246 -6.526 -3.832 1.00 0.00 C ATOM 112 C PHE A 10 1.087 -6.402 -3.091 1.00 0.00 C ATOM 113 O PHE A 10 2.026 -5.768 -3.576 1.00 0.00 O ATOM 114 CB PHE A 10 -0.115 -7.515 -4.992 1.00 0.00 C ATOM 115 CG PHE A 10 -1.432 -8.040 -5.504 1.00 0.00 C ATOM 116 CD1 PHE A 10 -2.448 -7.174 -5.883 1.00 0.00 C ATOM 117 CD2 PHE A 10 -1.650 -9.405 -5.608 1.00 0.00 C ATOM 118 CE1 PHE A 10 -3.652 -7.659 -6.353 1.00 0.00 C ATOM 119 CE2 PHE A 10 -2.854 -9.894 -6.079 1.00 0.00 C ATOM 120 CZ PHE A 10 -3.855 -9.020 -6.451 1.00 0.00 C ATOM 0 H PHE A 10 -0.395 -5.030 -5.273 1.00 0.00 H new ATOM 0 HA PHE A 10 -0.988 -6.897 -3.125 1.00 0.00 H new ATOM 0 HB2 PHE A 10 0.414 -7.029 -5.812 1.00 0.00 H new ATOM 0 HB3 PHE A 10 0.499 -8.356 -4.671 1.00 0.00 H new ATOM 0 HD1 PHE A 10 -2.295 -6.107 -5.809 1.00 0.00 H new ATOM 0 HD2 PHE A 10 -0.871 -10.094 -5.318 1.00 0.00 H new ATOM 0 HE1 PHE A 10 -4.434 -6.974 -6.644 1.00 0.00 H new ATOM 0 HE2 PHE A 10 -3.011 -10.960 -6.156 1.00 0.00 H new ATOM 0 HZ PHE A 10 -4.796 -9.401 -6.818 1.00 0.00 H new ATOM 130 N LYS A 11 1.135 -7.024 -1.918 1.00 0.00 N ATOM 131 CA LYS A 11 2.310 -7.050 -1.048 1.00 0.00 C ATOM 132 C LYS A 11 2.581 -5.691 -0.408 1.00 0.00 C ATOM 133 O LYS A 11 1.982 -5.354 0.609 1.00 0.00 O ATOM 134 CB LYS A 11 3.551 -7.563 -1.798 1.00 0.00 C ATOM 135 CG LYS A 11 4.780 -7.726 -0.912 1.00 0.00 C ATOM 136 CD LYS A 11 4.522 -8.691 0.236 1.00 0.00 C ATOM 137 CE LYS A 11 5.652 -8.660 1.255 1.00 0.00 C ATOM 138 NZ LYS A 11 5.773 -7.327 1.909 1.00 0.00 N ATOM 0 H LYS A 11 0.341 -7.537 -1.535 1.00 0.00 H new ATOM 0 HA LYS A 11 2.090 -7.749 -0.241 1.00 0.00 H new ATOM 0 HB2 LYS A 11 3.316 -8.523 -2.257 1.00 0.00 H new ATOM 0 HB3 LYS A 11 3.787 -6.872 -2.607 1.00 0.00 H new ATOM 0 HG2 LYS A 11 5.615 -8.088 -1.511 1.00 0.00 H new ATOM 0 HG3 LYS A 11 5.072 -6.755 -0.512 1.00 0.00 H new ATOM 0 HD2 LYS A 11 3.582 -8.434 0.725 1.00 0.00 H new ATOM 0 HD3 LYS A 11 4.411 -9.702 -0.155 1.00 0.00 H new ATOM 0 HE2 LYS A 11 5.477 -9.422 2.014 1.00 0.00 H new ATOM 0 HE3 LYS A 11 6.592 -8.910 0.763 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 6.295 -7.425 2.803 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 6.284 -6.676 1.279 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 4.824 -6.948 2.102 1.00 0.00 H new ATOM 152 N PHE A 12 3.498 -4.931 -0.984 1.00 0.00 N ATOM 153 CA PHE A 12 3.854 -3.628 -0.447 1.00 0.00 C ATOM 154 C PHE A 12 4.334 -2.720 -1.565 1.00 0.00 C ATOM 155 O PHE A 12 5.493 -2.314 -1.601 1.00 0.00 O ATOM 156 CB PHE A 12 4.932 -3.769 0.634 1.00 0.00 C ATOM 157 CG PHE A 12 5.146 -2.517 1.443 1.00 0.00 C ATOM 158 CD1 PHE A 12 4.068 -1.832 1.981 1.00 0.00 C ATOM 159 CD2 PHE A 12 6.424 -2.028 1.662 1.00 0.00 C ATOM 160 CE1 PHE A 12 4.261 -0.682 2.723 1.00 0.00 C ATOM 161 CE2 PHE A 12 6.623 -0.878 2.402 1.00 0.00 C ATOM 162 CZ PHE A 12 5.540 -0.205 2.934 1.00 0.00 C ATOM 0 H PHE A 12 4.010 -5.195 -1.826 1.00 0.00 H new ATOM 0 HA PHE A 12 2.970 -3.183 0.010 1.00 0.00 H new ATOM 0 HB2 PHE A 12 4.656 -4.582 1.306 1.00 0.00 H new ATOM 0 HB3 PHE A 12 5.873 -4.051 0.162 1.00 0.00 H new ATOM 0 HD1 PHE A 12 3.066 -2.201 1.819 1.00 0.00 H new ATOM 0 HD2 PHE A 12 7.274 -2.551 1.250 1.00 0.00 H new ATOM 0 HE1 PHE A 12 3.413 -0.157 3.137 1.00 0.00 H new ATOM 0 HE2 PHE A 12 7.624 -0.506 2.564 1.00 0.00 H new ATOM 0 HZ PHE A 12 5.693 0.693 3.514 1.00 0.00 H new ATOM 172 N LYS A 13 3.439 -2.421 -2.491 1.00 0.00 N ATOM 173 CA LYS A 13 3.794 -1.572 -3.617 1.00 0.00 C ATOM 174 C LYS A 13 3.629 -0.098 -3.250 1.00 0.00 C ATOM 175 O LYS A 13 4.444 0.740 -3.631 1.00 0.00 O ATOM 176 CB LYS A 13 2.952 -1.941 -4.857 1.00 0.00 C ATOM 177 CG LYS A 13 3.318 -1.193 -6.142 1.00 0.00 C ATOM 178 CD LYS A 13 2.647 0.176 -6.235 1.00 0.00 C ATOM 179 CE LYS A 13 1.137 0.069 -6.413 1.00 0.00 C ATOM 180 NZ LYS A 13 0.757 -0.368 -7.784 1.00 0.00 N ATOM 0 H LYS A 13 2.473 -2.748 -2.487 1.00 0.00 H new ATOM 0 HA LYS A 13 4.843 -1.738 -3.864 1.00 0.00 H new ATOM 0 HB2 LYS A 13 3.052 -3.011 -5.038 1.00 0.00 H new ATOM 0 HB3 LYS A 13 1.902 -1.752 -4.632 1.00 0.00 H new ATOM 0 HG2 LYS A 13 4.400 -1.068 -6.190 1.00 0.00 H new ATOM 0 HG3 LYS A 13 3.029 -1.795 -7.004 1.00 0.00 H new ATOM 0 HD2 LYS A 13 2.865 0.747 -5.332 1.00 0.00 H new ATOM 0 HD3 LYS A 13 3.071 0.730 -7.073 1.00 0.00 H new ATOM 0 HE2 LYS A 13 0.737 -0.637 -5.686 1.00 0.00 H new ATOM 0 HE3 LYS A 13 0.680 1.036 -6.203 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 -0.089 -0.971 -7.734 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 0.554 0.466 -8.371 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 1.541 -0.906 -8.207 1.00 0.00 H new ATOM 194 N CYS A 14 2.583 0.214 -2.509 1.00 0.00 N ATOM 195 CA CYS A 14 2.332 1.584 -2.092 1.00 0.00 C ATOM 196 C CYS A 14 3.016 1.889 -0.766 1.00 0.00 C ATOM 197 O CYS A 14 2.826 1.178 0.224 1.00 0.00 O ATOM 198 CB CYS A 14 0.832 1.836 -1.957 1.00 0.00 C ATOM 199 SG CYS A 14 -0.095 1.735 -3.517 1.00 0.00 S ATOM 0 H CYS A 14 1.892 -0.461 -2.182 1.00 0.00 H new ATOM 0 HA CYS A 14 2.743 2.242 -2.858 1.00 0.00 H new ATOM 0 HB2 CYS A 14 0.417 1.112 -1.255 1.00 0.00 H new ATOM 0 HB3 CYS A 14 0.680 2.824 -1.523 1.00 0.00 H new ATOM 204 N TYR A 15 3.795 2.960 -0.752 1.00 0.00 N ATOM 205 CA TYR A 15 4.501 3.395 0.445 1.00 0.00 C ATOM 206 C TYR A 15 4.664 4.908 0.408 1.00 0.00 C ATOM 207 O TYR A 15 5.591 5.479 0.978 1.00 0.00 O ATOM 208 CB TYR A 15 5.856 2.684 0.573 1.00 0.00 C ATOM 209 CG TYR A 15 6.607 2.514 -0.732 1.00 0.00 C ATOM 210 CD1 TYR A 15 7.059 3.612 -1.454 1.00 0.00 C ATOM 211 CD2 TYR A 15 6.861 1.245 -1.241 1.00 0.00 C ATOM 212 CE1 TYR A 15 7.744 3.451 -2.644 1.00 0.00 C ATOM 213 CE2 TYR A 15 7.544 1.076 -2.430 1.00 0.00 C ATOM 214 CZ TYR A 15 7.983 2.182 -3.126 1.00 0.00 C ATOM 215 OH TYR A 15 8.666 2.017 -4.311 1.00 0.00 O ATOM 0 H TYR A 15 3.956 3.551 -1.568 1.00 0.00 H new ATOM 0 HA TYR A 15 3.918 3.127 1.326 1.00 0.00 H new ATOM 0 HB2 TYR A 15 6.482 3.246 1.266 1.00 0.00 H new ATOM 0 HB3 TYR A 15 5.695 1.701 1.015 1.00 0.00 H new ATOM 0 HD1 TYR A 15 6.872 4.608 -1.079 1.00 0.00 H new ATOM 0 HD2 TYR A 15 6.519 0.377 -0.698 1.00 0.00 H new ATOM 0 HE1 TYR A 15 8.090 4.315 -3.193 1.00 0.00 H new ATOM 0 HE2 TYR A 15 7.733 0.084 -2.812 1.00 0.00 H new ATOM 0 HH TYR A 15 8.751 1.061 -4.509 1.00 0.00 H new ATOM 225 N THR A 16 3.719 5.535 -0.270 1.00 0.00 N ATOM 226 CA THR A 16 3.671 6.977 -0.419 1.00 0.00 C ATOM 227 C THR A 16 2.814 7.567 0.700 1.00 0.00 C ATOM 228 O THR A 16 1.857 6.925 1.127 1.00 0.00 O ATOM 229 CB THR A 16 3.057 7.325 -1.795 1.00 0.00 C ATOM 230 OG1 THR A 16 3.651 6.501 -2.806 1.00 0.00 O ATOM 231 CG2 THR A 16 3.257 8.789 -2.160 1.00 0.00 C ATOM 0 H THR A 16 2.954 5.050 -0.738 1.00 0.00 H new ATOM 0 HA THR A 16 4.677 7.393 -0.360 1.00 0.00 H new ATOM 0 HB THR A 16 1.985 7.141 -1.732 1.00 0.00 H new ATOM 0 HG1 THR A 16 3.951 7.062 -3.551 1.00 0.00 H new ATOM 0 HG21 THR A 16 2.809 8.986 -3.134 1.00 0.00 H new ATOM 0 HG22 THR A 16 2.782 9.420 -1.408 1.00 0.00 H new ATOM 0 HG23 THR A 16 4.323 9.012 -2.199 1.00 0.00 H new ATOM 239 N PRO A 17 3.141 8.770 1.214 1.00 0.00 N ATOM 240 CA PRO A 17 2.366 9.395 2.292 1.00 0.00 C ATOM 241 C PRO A 17 0.861 9.361 2.011 1.00 0.00 C ATOM 242 O PRO A 17 0.394 9.884 0.998 1.00 0.00 O ATOM 243 CB PRO A 17 2.881 10.833 2.306 1.00 0.00 C ATOM 244 CG PRO A 17 4.281 10.732 1.806 1.00 0.00 C ATOM 245 CD PRO A 17 4.288 9.606 0.808 1.00 0.00 C ATOM 0 HA PRO A 17 2.489 8.878 3.244 1.00 0.00 H new ATOM 0 HB2 PRO A 17 2.277 11.477 1.667 1.00 0.00 H new ATOM 0 HB3 PRO A 17 2.847 11.257 3.310 1.00 0.00 H new ATOM 0 HG2 PRO A 17 4.597 11.666 1.342 1.00 0.00 H new ATOM 0 HG3 PRO A 17 4.973 10.532 2.624 1.00 0.00 H new ATOM 0 HD2 PRO A 17 4.174 9.974 -0.212 1.00 0.00 H new ATOM 0 HD3 PRO A 17 5.223 9.047 0.842 1.00 0.00 H new ATOM 253 N ARG A 18 0.126 8.717 2.917 1.00 0.00 N ATOM 254 CA ARG A 18 -1.322 8.559 2.812 1.00 0.00 C ATOM 255 C ARG A 18 -1.696 7.698 1.597 1.00 0.00 C ATOM 256 O ARG A 18 -2.714 7.915 0.942 1.00 0.00 O ATOM 257 CB ARG A 18 -2.016 9.927 2.778 1.00 0.00 C ATOM 258 CG ARG A 18 -3.540 9.871 2.869 1.00 0.00 C ATOM 259 CD ARG A 18 -4.020 9.066 4.074 1.00 0.00 C ATOM 260 NE ARG A 18 -3.986 7.618 3.837 1.00 0.00 N ATOM 261 CZ ARG A 18 -4.270 6.701 4.766 1.00 0.00 C ATOM 262 NH1 ARG A 18 -4.604 7.079 5.997 1.00 0.00 N ATOM 263 NH2 ARG A 18 -4.219 5.409 4.467 1.00 0.00 N ATOM 0 H ARG A 18 0.524 8.287 3.752 1.00 0.00 H new ATOM 0 HA ARG A 18 -1.676 8.034 3.699 1.00 0.00 H new ATOM 0 HB2 ARG A 18 -1.638 10.532 3.602 1.00 0.00 H new ATOM 0 HB3 ARG A 18 -1.739 10.437 1.855 1.00 0.00 H new ATOM 0 HG2 ARG A 18 -3.935 10.885 2.932 1.00 0.00 H new ATOM 0 HG3 ARG A 18 -3.940 9.429 1.957 1.00 0.00 H new ATOM 0 HD2 ARG A 18 -3.397 9.304 4.936 1.00 0.00 H new ATOM 0 HD3 ARG A 18 -5.038 9.365 4.324 1.00 0.00 H new ATOM 0 HE ARG A 18 -3.730 7.292 2.905 1.00 0.00 H new ATOM 0 HH11 ARG A 18 -4.644 8.071 6.233 1.00 0.00 H new ATOM 0 HH12 ARG A 18 -4.821 6.377 6.705 1.00 0.00 H new ATOM 0 HH21 ARG A 18 -3.962 5.113 3.525 1.00 0.00 H new ATOM 0 HH22 ARG A 18 -4.437 4.712 5.179 1.00 0.00 H new ATOM 277 N CYS A 19 -0.862 6.710 1.336 1.00 0.00 N ATOM 278 CA CYS A 19 -1.050 5.763 0.253 1.00 0.00 C ATOM 279 C CYS A 19 -0.380 4.461 0.660 1.00 0.00 C ATOM 280 O CYS A 19 0.696 4.114 0.167 1.00 0.00 O ATOM 281 CB CYS A 19 -0.462 6.302 -1.049 1.00 0.00 C ATOM 282 SG CYS A 19 -1.712 6.933 -2.215 1.00 0.00 S ATOM 0 H CYS A 19 -0.017 6.539 1.882 1.00 0.00 H new ATOM 0 HA CYS A 19 -2.112 5.597 0.073 1.00 0.00 H new ATOM 0 HB2 CYS A 19 0.240 7.102 -0.816 1.00 0.00 H new ATOM 0 HB3 CYS A 19 0.107 5.510 -1.535 1.00 0.00 H new ATOM 287 N SER A 20 -0.988 3.776 1.619 1.00 0.00 N ATOM 288 CA SER A 20 -0.420 2.546 2.156 1.00 0.00 C ATOM 289 C SER A 20 -0.875 1.305 1.402 1.00 0.00 C ATOM 290 O SER A 20 -2.049 1.149 1.071 1.00 0.00 O ATOM 291 CB SER A 20 -0.774 2.416 3.639 1.00 0.00 C ATOM 292 OG SER A 20 -1.577 3.506 4.065 1.00 0.00 O ATOM 0 H SER A 20 -1.875 4.051 2.041 1.00 0.00 H new ATOM 0 HA SER A 20 0.661 2.612 2.032 1.00 0.00 H new ATOM 0 HB2 SER A 20 -1.305 1.479 3.810 1.00 0.00 H new ATOM 0 HB3 SER A 20 0.139 2.378 4.233 1.00 0.00 H new ATOM 0 HG SER A 20 -2.510 3.343 3.814 1.00 0.00 H new ATOM 298 N CYS A 21 0.071 0.415 1.146 1.00 0.00 N ATOM 299 CA CYS A 21 -0.220 -0.822 0.452 1.00 0.00 C ATOM 300 C CYS A 21 -0.777 -1.850 1.428 1.00 0.00 C ATOM 301 O CYS A 21 -0.044 -2.672 1.977 1.00 0.00 O ATOM 302 CB CYS A 21 1.031 -1.357 -0.250 1.00 0.00 C ATOM 303 SG CYS A 21 0.690 -2.692 -1.427 1.00 0.00 S ATOM 0 H CYS A 21 1.049 0.530 1.411 1.00 0.00 H new ATOM 0 HA CYS A 21 -0.973 -0.626 -0.311 1.00 0.00 H new ATOM 0 HB2 CYS A 21 1.521 -0.537 -0.776 1.00 0.00 H new ATOM 0 HB3 CYS A 21 1.733 -1.718 0.502 1.00 0.00 H new ATOM 308 N SER A 22 -2.084 -1.800 1.627 1.00 0.00 N ATOM 309 CA SER A 22 -2.763 -2.718 2.512 1.00 0.00 C ATOM 310 C SER A 22 -3.247 -3.895 1.690 1.00 0.00 C ATOM 311 O SER A 22 -4.420 -3.956 1.323 1.00 0.00 O ATOM 312 CB SER A 22 -3.933 -2.016 3.213 1.00 0.00 C ATOM 313 OG SER A 22 -4.544 -2.860 4.173 1.00 0.00 O ATOM 0 H SER A 22 -2.699 -1.121 1.178 1.00 0.00 H new ATOM 0 HA SER A 22 -2.083 -3.069 3.288 1.00 0.00 H new ATOM 0 HB2 SER A 22 -3.576 -1.109 3.700 1.00 0.00 H new ATOM 0 HB3 SER A 22 -4.672 -1.711 2.472 1.00 0.00 H new ATOM 0 HG SER A 22 -5.285 -2.384 4.603 1.00 0.00 H new ATOM 319 N TYR A 23 -2.308 -4.787 1.372 1.00 0.00 N ATOM 320 CA TYR A 23 -2.559 -5.973 0.553 1.00 0.00 C ATOM 321 C TYR A 23 -3.970 -6.528 0.739 1.00 0.00 C ATOM 322 O TYR A 23 -4.371 -6.879 1.848 1.00 0.00 O ATOM 323 CB TYR A 23 -1.525 -7.054 0.896 1.00 0.00 C ATOM 324 CG TYR A 23 -1.706 -8.355 0.142 1.00 0.00 C ATOM 325 CD1 TYR A 23 -1.737 -8.381 -1.245 1.00 0.00 C ATOM 326 CD2 TYR A 23 -1.838 -9.559 0.823 1.00 0.00 C ATOM 327 CE1 TYR A 23 -1.898 -9.568 -1.933 1.00 0.00 C ATOM 328 CE2 TYR A 23 -1.998 -10.751 0.142 1.00 0.00 C ATOM 329 CZ TYR A 23 -2.028 -10.749 -1.236 1.00 0.00 C ATOM 330 OH TYR A 23 -2.187 -11.932 -1.918 1.00 0.00 O ATOM 0 H TYR A 23 -1.339 -4.705 1.680 1.00 0.00 H new ATOM 0 HA TYR A 23 -2.469 -5.676 -0.492 1.00 0.00 H new ATOM 0 HB2 TYR A 23 -0.528 -6.664 0.690 1.00 0.00 H new ATOM 0 HB3 TYR A 23 -1.572 -7.258 1.966 1.00 0.00 H new ATOM 0 HD1 TYR A 23 -1.634 -7.458 -1.796 1.00 0.00 H new ATOM 0 HD2 TYR A 23 -1.815 -9.563 1.903 1.00 0.00 H new ATOM 0 HE1 TYR A 23 -1.922 -9.570 -3.013 1.00 0.00 H new ATOM 0 HE2 TYR A 23 -2.099 -11.678 0.686 1.00 0.00 H new ATOM 0 HH TYR A 23 -2.263 -12.671 -1.278 1.00 0.00 H new ATOM 340 N PRO A 24 -4.746 -6.595 -0.355 1.00 0.00 N ATOM 341 CA PRO A 24 -4.319 -6.193 -1.686 1.00 0.00 C ATOM 342 C PRO A 24 -4.905 -4.852 -2.161 1.00 0.00 C ATOM 343 O PRO A 24 -5.335 -4.742 -3.312 1.00 0.00 O ATOM 344 CB PRO A 24 -4.913 -7.331 -2.513 1.00 0.00 C ATOM 345 CG PRO A 24 -6.187 -7.706 -1.797 1.00 0.00 C ATOM 346 CD PRO A 24 -6.116 -7.100 -0.407 1.00 0.00 C ATOM 0 HA PRO A 24 -3.242 -6.041 -1.752 1.00 0.00 H new ATOM 0 HB2 PRO A 24 -5.114 -7.013 -3.536 1.00 0.00 H new ATOM 0 HB3 PRO A 24 -4.228 -8.177 -2.570 1.00 0.00 H new ATOM 0 HG2 PRO A 24 -7.056 -7.330 -2.337 1.00 0.00 H new ATOM 0 HG3 PRO A 24 -6.291 -8.789 -1.739 1.00 0.00 H new ATOM 0 HD2 PRO A 24 -6.848 -6.304 -0.273 1.00 0.00 H new ATOM 0 HD3 PRO A 24 -6.306 -7.841 0.370 1.00 0.00 H new ATOM 354 N VAL A 25 -4.935 -3.827 -1.308 1.00 0.00 N ATOM 355 CA VAL A 25 -5.495 -2.543 -1.719 1.00 0.00 C ATOM 356 C VAL A 25 -4.597 -1.388 -1.309 1.00 0.00 C ATOM 357 O VAL A 25 -4.027 -1.380 -0.225 1.00 0.00 O ATOM 358 CB VAL A 25 -6.897 -2.296 -1.115 1.00 0.00 C ATOM 359 CG1 VAL A 25 -7.611 -1.172 -1.852 1.00 0.00 C ATOM 360 CG2 VAL A 25 -7.743 -3.562 -1.118 1.00 0.00 C ATOM 0 H VAL A 25 -4.586 -3.859 -0.350 1.00 0.00 H new ATOM 0 HA VAL A 25 -5.573 -2.590 -2.805 1.00 0.00 H new ATOM 0 HB VAL A 25 -6.757 -1.997 -0.076 1.00 0.00 H new ATOM 0 HG11 VAL A 25 -8.595 -1.015 -1.411 1.00 0.00 H new ATOM 0 HG12 VAL A 25 -7.027 -0.255 -1.771 1.00 0.00 H new ATOM 0 HG13 VAL A 25 -7.723 -1.439 -2.903 1.00 0.00 H new ATOM 0 HG21 VAL A 25 -8.720 -3.347 -0.686 1.00 0.00 H new ATOM 0 HG22 VAL A 25 -7.868 -3.913 -2.142 1.00 0.00 H new ATOM 0 HG23 VAL A 25 -7.247 -4.333 -0.528 1.00 0.00 H new ATOM 370 N CYS A 26 -4.499 -0.406 -2.179 1.00 0.00 N ATOM 371 CA CYS A 26 -3.698 0.776 -1.916 1.00 0.00 C ATOM 372 C CYS A 26 -4.584 1.847 -1.280 1.00 0.00 C ATOM 373 O CYS A 26 -5.607 2.239 -1.860 1.00 0.00 O ATOM 374 CB CYS A 26 -3.078 1.270 -3.226 1.00 0.00 C ATOM 375 SG CYS A 26 -1.863 2.607 -3.046 1.00 0.00 S ATOM 0 H CYS A 26 -4.968 -0.401 -3.085 1.00 0.00 H new ATOM 0 HA CYS A 26 -2.888 0.543 -1.224 1.00 0.00 H new ATOM 0 HB2 CYS A 26 -2.597 0.427 -3.723 1.00 0.00 H new ATOM 0 HB3 CYS A 26 -3.878 1.613 -3.882 1.00 0.00 H new ATOM 380 N LYS A 27 -4.222 2.294 -0.082 1.00 0.00 N ATOM 381 CA LYS A 27 -5.005 3.290 0.625 1.00 0.00 C ATOM 382 C LYS A 27 -4.114 4.100 1.557 1.00 0.00 C ATOM 383 O LYS A 27 -3.679 3.555 2.583 1.00 0.00 O ATOM 384 CB LYS A 27 -6.109 2.610 1.439 1.00 0.00 C ATOM 385 CG LYS A 27 -7.340 3.476 1.652 1.00 0.00 C ATOM 386 CD LYS A 27 -8.094 3.681 0.348 1.00 0.00 C ATOM 387 CE LYS A 27 -8.547 2.355 -0.240 1.00 0.00 C ATOM 388 NZ LYS A 27 -9.067 2.508 -1.624 1.00 0.00 N ATOM 389 OXT LYS A 27 -3.859 5.279 1.272 1.00 0.00 O ATOM 0 H LYS A 27 -3.390 1.979 0.417 1.00 0.00 H new ATOM 0 HA LYS A 27 -5.456 3.959 -0.108 1.00 0.00 H new ATOM 0 HB2 LYS A 27 -6.406 1.691 0.933 1.00 0.00 H new ATOM 0 HB3 LYS A 27 -5.706 2.323 2.410 1.00 0.00 H new ATOM 0 HG2 LYS A 27 -7.996 3.008 2.386 1.00 0.00 H new ATOM 0 HG3 LYS A 27 -7.043 4.442 2.060 1.00 0.00 H new ATOM 0 HD2 LYS A 27 -8.960 4.319 0.522 1.00 0.00 H new ATOM 0 HD3 LYS A 27 -7.455 4.199 -0.367 1.00 0.00 H new ATOM 0 HE2 LYS A 27 -7.711 1.655 -0.242 1.00 0.00 H new ATOM 0 HE3 LYS A 27 -9.323 1.924 0.393 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 -9.365 1.580 -1.987 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 -9.881 3.156 -1.620 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 -8.320 2.895 -2.235 1.00 0.00 H new TER 403 LYS A 27