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 Single : A 1 SER N :NH3+ -108:sc= 0.0758 (180deg=0.0245) USER MOD Single : A 1 SER OG : rot 180:sc= 0.128 USER MOD Single : A 4 SER OG : rot 180:sc= 0 USER MOD Single : A 8 THR OG1 : rot 180:sc= 0.0532 USER MOD Single : A 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 13 LYS NZ :NH3+ -122:sc= -0.0749 (180deg=-2.99!) USER MOD Single : A 15 TYR OH : rot 180:sc= 0 USER MOD Single : A 16 THR OG1 : rot 180:sc= 0 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+ -106:sc= 0.467 (180deg=-2.08) USER MOD ----------------------------------------------------------------- ATOM 1 N SER A 1 5.743 11.471 -4.880 1.00 0.00 N ATOM 2 CA SER A 1 5.339 12.774 -5.452 1.00 0.00 C ATOM 3 C SER A 1 3.949 13.174 -4.969 1.00 0.00 C ATOM 4 O SER A 1 3.744 14.295 -4.511 1.00 0.00 O ATOM 5 CB SER A 1 5.368 12.633 -6.971 1.00 0.00 C ATOM 6 OG SER A 1 6.507 11.889 -7.372 1.00 0.00 O ATOM 0 H1 SER A 1 6.482 11.621 -4.163 1.00 0.00 H new ATOM 0 H2 SER A 1 4.919 11.015 -4.438 1.00 0.00 H new ATOM 0 H3 SER A 1 6.113 10.860 -5.636 1.00 0.00 H new ATOM 0 HA SER A 1 6.023 13.559 -5.129 1.00 0.00 H new ATOM 0 HB2 SER A 1 4.461 12.136 -7.315 1.00 0.00 H new ATOM 0 HB3 SER A 1 5.387 13.619 -7.435 1.00 0.00 H new ATOM 0 HG SER A 1 6.515 11.803 -8.348 1.00 0.00 H new ATOM 14 N ALA A 2 3.002 12.247 -5.060 1.00 0.00 N ATOM 15 CA ALA A 2 1.636 12.493 -4.627 1.00 0.00 C ATOM 16 C ALA A 2 0.971 11.173 -4.274 1.00 0.00 C ATOM 17 O ALA A 2 1.586 10.116 -4.425 1.00 0.00 O ATOM 18 CB ALA A 2 0.850 13.213 -5.716 1.00 0.00 C ATOM 0 H ALA A 2 3.160 11.311 -5.434 1.00 0.00 H new ATOM 0 HA ALA A 2 1.652 13.133 -3.744 1.00 0.00 H new ATOM 0 HB1 ALA A 2 -0.170 13.388 -5.373 1.00 0.00 H new ATOM 0 HB2 ALA A 2 1.327 14.167 -5.938 1.00 0.00 H new ATOM 0 HB3 ALA A 2 0.830 12.599 -6.616 1.00 0.00 H new ATOM 24 N ILE A 3 -0.271 11.235 -3.806 1.00 0.00 N ATOM 25 CA ILE A 3 -1.020 10.041 -3.430 1.00 0.00 C ATOM 26 C ILE A 3 -1.521 9.306 -4.679 1.00 0.00 C ATOM 27 O ILE A 3 -2.716 9.049 -4.837 1.00 0.00 O ATOM 28 CB ILE A 3 -2.215 10.395 -2.515 1.00 0.00 C ATOM 29 CG1 ILE A 3 -1.791 11.430 -1.468 1.00 0.00 C ATOM 30 CG2 ILE A 3 -2.749 9.142 -1.828 1.00 0.00 C ATOM 31 CD1 ILE A 3 -2.939 11.952 -0.630 1.00 0.00 C ATOM 0 H ILE A 3 -0.784 12.107 -3.677 1.00 0.00 H new ATOM 0 HA ILE A 3 -0.345 9.387 -2.877 1.00 0.00 H new ATOM 0 HB ILE A 3 -3.008 10.820 -3.130 1.00 0.00 H new ATOM 0 HG12 ILE A 3 -1.046 10.984 -0.810 1.00 0.00 H new ATOM 0 HG13 ILE A 3 -1.310 12.268 -1.972 1.00 0.00 H new ATOM 0 HG21 ILE A 3 -3.590 9.408 -1.188 1.00 0.00 H new ATOM 0 HG22 ILE A 3 -3.079 8.427 -2.581 1.00 0.00 H new ATOM 0 HG23 ILE A 3 -1.960 8.694 -1.224 1.00 0.00 H new ATOM 0 HD11 ILE A 3 -2.563 12.680 0.089 1.00 0.00 H new ATOM 0 HD12 ILE A 3 -3.675 12.428 -1.278 1.00 0.00 H new ATOM 0 HD13 ILE A 3 -3.406 11.124 -0.097 1.00 0.00 H new ATOM 43 N SER A 4 -0.596 8.982 -5.567 1.00 0.00 N ATOM 44 CA SER A 4 -0.901 8.294 -6.804 1.00 0.00 C ATOM 45 C SER A 4 -1.067 6.795 -6.564 1.00 0.00 C ATOM 46 O SER A 4 -0.385 5.976 -7.175 1.00 0.00 O ATOM 47 CB SER A 4 0.226 8.557 -7.792 1.00 0.00 C ATOM 48 OG SER A 4 0.489 9.950 -7.901 1.00 0.00 O ATOM 0 H SER A 4 0.395 9.192 -5.446 1.00 0.00 H new ATOM 0 HA SER A 4 -1.842 8.667 -7.209 1.00 0.00 H new ATOM 0 HB2 SER A 4 1.128 8.037 -7.469 1.00 0.00 H new ATOM 0 HB3 SER A 4 -0.041 8.155 -8.770 1.00 0.00 H new ATOM 0 HG SER A 4 1.218 10.096 -8.540 1.00 0.00 H new ATOM 54 N CYS A 5 -1.958 6.448 -5.651 1.00 0.00 N ATOM 55 CA CYS A 5 -2.198 5.076 -5.306 1.00 0.00 C ATOM 56 C CYS A 5 -3.575 4.634 -5.794 1.00 0.00 C ATOM 57 O CYS A 5 -3.855 4.650 -6.992 1.00 0.00 O ATOM 58 CB CYS A 5 -2.083 4.936 -3.795 1.00 0.00 C ATOM 59 SG CYS A 5 -0.551 5.639 -3.105 1.00 0.00 S ATOM 0 H CYS A 5 -2.530 7.116 -5.134 1.00 0.00 H new ATOM 0 HA CYS A 5 -1.461 4.434 -5.789 1.00 0.00 H new ATOM 0 HB2 CYS A 5 -2.938 5.425 -3.328 1.00 0.00 H new ATOM 0 HB3 CYS A 5 -2.137 3.880 -3.532 1.00 0.00 H new ATOM 64 N GLY A 6 -4.434 4.251 -4.858 1.00 0.00 N ATOM 65 CA GLY A 6 -5.782 3.812 -5.194 1.00 0.00 C ATOM 66 C GLY A 6 -5.835 2.410 -5.792 1.00 0.00 C ATOM 67 O GLY A 6 -6.771 1.653 -5.521 1.00 0.00 O ATOM 0 H GLY A 6 -4.221 4.236 -3.861 1.00 0.00 H new ATOM 0 HA2 GLY A 6 -6.399 3.838 -4.295 1.00 0.00 H new ATOM 0 HA3 GLY A 6 -6.219 4.517 -5.901 1.00 0.00 H new ATOM 71 N GLU A 7 -4.840 2.091 -6.616 1.00 0.00 N ATOM 72 CA GLU A 7 -4.727 0.802 -7.307 1.00 0.00 C ATOM 73 C GLU A 7 -4.700 -0.402 -6.358 1.00 0.00 C ATOM 74 O GLU A 7 -4.641 -0.265 -5.133 1.00 0.00 O ATOM 75 CB GLU A 7 -3.443 0.796 -8.142 1.00 0.00 C ATOM 76 CG GLU A 7 -2.192 1.012 -7.301 1.00 0.00 C ATOM 77 CD GLU A 7 -0.906 0.958 -8.102 1.00 0.00 C ATOM 78 OE1 GLU A 7 -0.582 -0.114 -8.658 1.00 0.00 O ATOM 79 OE2 GLU A 7 -0.194 1.982 -8.160 1.00 0.00 O ATOM 0 H GLU A 7 -4.074 2.730 -6.828 1.00 0.00 H new ATOM 0 HA GLU A 7 -5.616 0.700 -7.929 1.00 0.00 H new ATOM 0 HB2 GLU A 7 -3.362 -0.155 -8.669 1.00 0.00 H new ATOM 0 HB3 GLU A 7 -3.505 1.576 -8.901 1.00 0.00 H new ATOM 0 HG2 GLU A 7 -2.261 1.980 -6.804 1.00 0.00 H new ATOM 0 HG3 GLU A 7 -2.155 0.254 -6.518 1.00 0.00 H new ATOM 86 N THR A 8 -4.712 -1.585 -6.958 1.00 0.00 N ATOM 87 CA THR A 8 -4.651 -2.838 -6.223 1.00 0.00 C ATOM 88 C THR A 8 -3.203 -3.144 -5.865 1.00 0.00 C ATOM 89 O THR A 8 -2.294 -2.799 -6.615 1.00 0.00 O ATOM 90 CB THR A 8 -5.236 -3.995 -7.049 1.00 0.00 C ATOM 91 OG1 THR A 8 -4.786 -3.894 -8.407 1.00 0.00 O ATOM 92 CG2 THR A 8 -6.757 -3.981 -7.006 1.00 0.00 C ATOM 0 H THR A 8 -4.764 -1.701 -7.970 1.00 0.00 H new ATOM 0 HA THR A 8 -5.245 -2.735 -5.315 1.00 0.00 H new ATOM 0 HB THR A 8 -4.891 -4.935 -6.618 1.00 0.00 H new ATOM 0 HG1 THR A 8 -5.159 -4.633 -8.931 1.00 0.00 H new ATOM 0 HG21 THR A 8 -7.145 -4.810 -7.598 1.00 0.00 H new ATOM 0 HG22 THR A 8 -7.093 -4.084 -5.974 1.00 0.00 H new ATOM 0 HG23 THR A 8 -7.124 -3.040 -7.415 1.00 0.00 H new ATOM 100 N CYS A 9 -2.976 -3.768 -4.723 1.00 0.00 N ATOM 101 CA CYS A 9 -1.623 -4.070 -4.309 1.00 0.00 C ATOM 102 C CYS A 9 -1.577 -5.302 -3.419 1.00 0.00 C ATOM 103 O CYS A 9 -1.847 -5.230 -2.225 1.00 0.00 O ATOM 104 CB CYS A 9 -1.041 -2.866 -3.580 1.00 0.00 C ATOM 105 SG CYS A 9 0.670 -3.090 -3.025 1.00 0.00 S ATOM 0 H CYS A 9 -3.703 -4.071 -4.075 1.00 0.00 H new ATOM 0 HA CYS A 9 -1.027 -4.285 -5.196 1.00 0.00 H new ATOM 0 HB2 CYS A 9 -1.087 -1.999 -4.239 1.00 0.00 H new ATOM 0 HB3 CYS A 9 -1.665 -2.642 -2.715 1.00 0.00 H new ATOM 110 N PHE A 10 -1.242 -6.431 -4.015 1.00 0.00 N ATOM 111 CA PHE A 10 -1.162 -7.692 -3.294 1.00 0.00 C ATOM 112 C PHE A 10 0.223 -7.898 -2.670 1.00 0.00 C ATOM 113 O PHE A 10 0.592 -9.022 -2.332 1.00 0.00 O ATOM 114 CB PHE A 10 -1.465 -8.854 -4.246 1.00 0.00 C ATOM 115 CG PHE A 10 -2.878 -8.894 -4.770 1.00 0.00 C ATOM 116 CD1 PHE A 10 -3.408 -7.831 -5.486 1.00 0.00 C ATOM 117 CD2 PHE A 10 -3.674 -10.008 -4.550 1.00 0.00 C ATOM 118 CE1 PHE A 10 -4.702 -7.877 -5.970 1.00 0.00 C ATOM 119 CE2 PHE A 10 -4.969 -10.059 -5.030 1.00 0.00 C ATOM 120 CZ PHE A 10 -5.483 -8.992 -5.741 1.00 0.00 C ATOM 0 H PHE A 10 -1.018 -6.502 -5.008 1.00 0.00 H new ATOM 0 HA PHE A 10 -1.898 -7.663 -2.491 1.00 0.00 H new ATOM 0 HB2 PHE A 10 -0.781 -8.799 -5.093 1.00 0.00 H new ATOM 0 HB3 PHE A 10 -1.258 -9.791 -3.729 1.00 0.00 H new ATOM 0 HD1 PHE A 10 -2.802 -6.956 -5.668 1.00 0.00 H new ATOM 0 HD2 PHE A 10 -3.277 -10.846 -3.997 1.00 0.00 H new ATOM 0 HE1 PHE A 10 -5.101 -7.042 -6.526 1.00 0.00 H new ATOM 0 HE2 PHE A 10 -5.578 -10.932 -4.849 1.00 0.00 H new ATOM 0 HZ PHE A 10 -6.495 -9.030 -6.117 1.00 0.00 H new ATOM 130 N LYS A 11 0.987 -6.817 -2.516 1.00 0.00 N ATOM 131 CA LYS A 11 2.329 -6.894 -1.935 1.00 0.00 C ATOM 132 C LYS A 11 2.634 -5.645 -1.105 1.00 0.00 C ATOM 133 O LYS A 11 2.057 -5.447 -0.041 1.00 0.00 O ATOM 134 CB LYS A 11 3.400 -7.056 -3.031 1.00 0.00 C ATOM 135 CG LYS A 11 3.334 -8.369 -3.804 1.00 0.00 C ATOM 136 CD LYS A 11 3.508 -9.579 -2.893 1.00 0.00 C ATOM 137 CE LYS A 11 4.856 -9.580 -2.192 1.00 0.00 C ATOM 138 NZ LYS A 11 4.988 -10.730 -1.256 1.00 0.00 N ATOM 0 H LYS A 11 0.700 -5.876 -2.786 1.00 0.00 H new ATOM 0 HA LYS A 11 2.354 -7.770 -1.286 1.00 0.00 H new ATOM 0 HB2 LYS A 11 3.305 -6.231 -3.737 1.00 0.00 H new ATOM 0 HB3 LYS A 11 4.385 -6.971 -2.572 1.00 0.00 H new ATOM 0 HG2 LYS A 11 2.376 -8.438 -4.319 1.00 0.00 H new ATOM 0 HG3 LYS A 11 4.109 -8.378 -4.570 1.00 0.00 H new ATOM 0 HD2 LYS A 11 2.713 -9.588 -2.148 1.00 0.00 H new ATOM 0 HD3 LYS A 11 3.405 -10.492 -3.480 1.00 0.00 H new ATOM 0 HE2 LYS A 11 5.653 -9.622 -2.935 1.00 0.00 H new ATOM 0 HE3 LYS A 11 4.981 -8.647 -1.642 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 5.920 -10.698 -0.796 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 4.243 -10.676 -0.533 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 4.893 -11.621 -1.785 1.00 0.00 H new ATOM 152 N PHE A 12 3.545 -4.815 -1.608 1.00 0.00 N ATOM 153 CA PHE A 12 3.938 -3.577 -0.939 1.00 0.00 C ATOM 154 C PHE A 12 4.386 -2.566 -1.993 1.00 0.00 C ATOM 155 O PHE A 12 5.561 -2.224 -2.097 1.00 0.00 O ATOM 156 CB PHE A 12 5.058 -3.834 0.076 1.00 0.00 C ATOM 157 CG PHE A 12 5.359 -2.649 0.953 1.00 0.00 C ATOM 158 CD1 PHE A 12 4.332 -1.928 1.544 1.00 0.00 C ATOM 159 CD2 PHE A 12 6.667 -2.257 1.184 1.00 0.00 C ATOM 160 CE1 PHE A 12 4.606 -0.838 2.349 1.00 0.00 C ATOM 161 CE2 PHE A 12 6.946 -1.168 1.988 1.00 0.00 C ATOM 162 CZ PHE A 12 5.915 -0.458 2.572 1.00 0.00 C ATOM 0 H PHE A 12 4.031 -4.981 -2.489 1.00 0.00 H new ATOM 0 HA PHE A 12 3.085 -3.178 -0.390 1.00 0.00 H new ATOM 0 HB2 PHE A 12 4.780 -4.680 0.705 1.00 0.00 H new ATOM 0 HB3 PHE A 12 5.964 -4.119 -0.459 1.00 0.00 H new ATOM 0 HD1 PHE A 12 3.307 -2.221 1.373 1.00 0.00 H new ATOM 0 HD2 PHE A 12 7.478 -2.808 0.731 1.00 0.00 H new ATOM 0 HE1 PHE A 12 3.797 -0.284 2.803 1.00 0.00 H new ATOM 0 HE2 PHE A 12 7.970 -0.872 2.160 1.00 0.00 H new ATOM 0 HZ PHE A 12 6.132 0.392 3.202 1.00 0.00 H new ATOM 172 N LYS A 13 3.436 -2.135 -2.806 1.00 0.00 N ATOM 173 CA LYS A 13 3.706 -1.207 -3.895 1.00 0.00 C ATOM 174 C LYS A 13 3.598 0.251 -3.458 1.00 0.00 C ATOM 175 O LYS A 13 4.480 1.059 -3.742 1.00 0.00 O ATOM 176 CB LYS A 13 2.738 -1.499 -5.055 1.00 0.00 C ATOM 177 CG LYS A 13 2.462 -0.323 -5.988 1.00 0.00 C ATOM 178 CD LYS A 13 3.604 -0.069 -6.957 1.00 0.00 C ATOM 179 CE LYS A 13 3.274 1.077 -7.903 1.00 0.00 C ATOM 180 NZ LYS A 13 2.040 0.814 -8.694 1.00 0.00 N ATOM 0 H LYS A 13 2.458 -2.417 -2.731 1.00 0.00 H new ATOM 0 HA LYS A 13 4.735 -1.356 -4.221 1.00 0.00 H new ATOM 0 HB2 LYS A 13 3.142 -2.322 -5.645 1.00 0.00 H new ATOM 0 HB3 LYS A 13 1.791 -1.841 -4.638 1.00 0.00 H new ATOM 0 HG2 LYS A 13 1.549 -0.516 -6.551 1.00 0.00 H new ATOM 0 HG3 LYS A 13 2.287 0.574 -5.394 1.00 0.00 H new ATOM 0 HD2 LYS A 13 4.512 0.164 -6.401 1.00 0.00 H new ATOM 0 HD3 LYS A 13 3.805 -0.973 -7.532 1.00 0.00 H new ATOM 0 HE2 LYS A 13 3.147 1.995 -7.329 1.00 0.00 H new ATOM 0 HE3 LYS A 13 4.111 1.239 -8.582 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 2.263 0.853 -9.709 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 1.670 -0.129 -8.457 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 1.324 1.534 -8.469 1.00 0.00 H new ATOM 194 N CYS A 14 2.509 0.589 -2.803 1.00 0.00 N ATOM 195 CA CYS A 14 2.287 1.959 -2.375 1.00 0.00 C ATOM 196 C CYS A 14 2.863 2.219 -0.991 1.00 0.00 C ATOM 197 O CYS A 14 2.588 1.482 -0.041 1.00 0.00 O ATOM 198 CB CYS A 14 0.797 2.261 -2.396 1.00 0.00 C ATOM 199 SG CYS A 14 0.001 1.832 -3.974 1.00 0.00 S ATOM 0 H CYS A 14 1.764 -0.061 -2.554 1.00 0.00 H new ATOM 0 HA CYS A 14 2.805 2.621 -3.069 1.00 0.00 H new ATOM 0 HB2 CYS A 14 0.310 1.712 -1.590 1.00 0.00 H new ATOM 0 HB3 CYS A 14 0.645 3.322 -2.196 1.00 0.00 H new ATOM 204 N TYR A 15 3.658 3.278 -0.892 1.00 0.00 N ATOM 205 CA TYR A 15 4.284 3.667 0.364 1.00 0.00 C ATOM 206 C TYR A 15 4.565 5.170 0.380 1.00 0.00 C ATOM 207 O TYR A 15 5.519 5.638 0.998 1.00 0.00 O ATOM 208 CB TYR A 15 5.574 2.863 0.599 1.00 0.00 C ATOM 209 CG TYR A 15 6.433 2.670 -0.638 1.00 0.00 C ATOM 210 CD1 TYR A 15 6.882 3.752 -1.387 1.00 0.00 C ATOM 211 CD2 TYR A 15 6.790 1.393 -1.057 1.00 0.00 C ATOM 212 CE1 TYR A 15 7.663 3.567 -2.513 1.00 0.00 C ATOM 213 CE2 TYR A 15 7.570 1.201 -2.181 1.00 0.00 C ATOM 214 CZ TYR A 15 8.002 2.290 -2.906 1.00 0.00 C ATOM 215 OH TYR A 15 8.779 2.102 -4.027 1.00 0.00 O ATOM 0 H TYR A 15 3.886 3.888 -1.677 1.00 0.00 H new ATOM 0 HA TYR A 15 3.594 3.442 1.178 1.00 0.00 H new ATOM 0 HB2 TYR A 15 6.167 3.367 1.362 1.00 0.00 H new ATOM 0 HB3 TYR A 15 5.309 1.884 0.997 1.00 0.00 H new ATOM 0 HD1 TYR A 15 6.616 4.754 -1.084 1.00 0.00 H new ATOM 0 HD2 TYR A 15 6.451 0.536 -0.494 1.00 0.00 H new ATOM 0 HE1 TYR A 15 8.006 4.419 -3.082 1.00 0.00 H new ATOM 0 HE2 TYR A 15 7.840 0.202 -2.490 1.00 0.00 H new ATOM 0 HH TYR A 15 8.928 1.143 -4.165 1.00 0.00 H new ATOM 225 N THR A 16 3.701 5.917 -0.290 1.00 0.00 N ATOM 226 CA THR A 16 3.809 7.367 -0.346 1.00 0.00 C ATOM 227 C THR A 16 2.967 7.971 0.779 1.00 0.00 C ATOM 228 O THR A 16 1.892 7.463 1.061 1.00 0.00 O ATOM 229 CB THR A 16 3.336 7.894 -1.725 1.00 0.00 C ATOM 230 OG1 THR A 16 4.115 7.283 -2.760 1.00 0.00 O ATOM 231 CG2 THR A 16 3.468 9.407 -1.828 1.00 0.00 C ATOM 0 H THR A 16 2.909 5.538 -0.808 1.00 0.00 H new ATOM 0 HA THR A 16 4.851 7.660 -0.217 1.00 0.00 H new ATOM 0 HB THR A 16 2.282 7.638 -1.837 1.00 0.00 H new ATOM 0 HG1 THR A 16 3.816 7.614 -3.633 1.00 0.00 H new ATOM 0 HG21 THR A 16 3.126 9.736 -2.809 1.00 0.00 H new ATOM 0 HG22 THR A 16 2.861 9.879 -1.055 1.00 0.00 H new ATOM 0 HG23 THR A 16 4.512 9.691 -1.693 1.00 0.00 H new ATOM 239 N PRO A 17 3.454 9.033 1.455 1.00 0.00 N ATOM 240 CA PRO A 17 2.744 9.680 2.564 1.00 0.00 C ATOM 241 C PRO A 17 1.239 9.816 2.317 1.00 0.00 C ATOM 242 O PRO A 17 0.812 10.266 1.251 1.00 0.00 O ATOM 243 CB PRO A 17 3.401 11.068 2.662 1.00 0.00 C ATOM 244 CG PRO A 17 4.465 11.105 1.605 1.00 0.00 C ATOM 245 CD PRO A 17 4.745 9.681 1.222 1.00 0.00 C ATOM 0 HA PRO A 17 2.821 9.091 3.478 1.00 0.00 H new ATOM 0 HB2 PRO A 17 2.667 11.858 2.503 1.00 0.00 H new ATOM 0 HB3 PRO A 17 3.830 11.226 3.651 1.00 0.00 H new ATOM 0 HG2 PRO A 17 4.132 11.679 0.741 1.00 0.00 H new ATOM 0 HG3 PRO A 17 5.367 11.589 1.981 1.00 0.00 H new ATOM 0 HD2 PRO A 17 5.061 9.595 0.182 1.00 0.00 H new ATOM 0 HD3 PRO A 17 5.535 9.244 1.833 1.00 0.00 H new ATOM 253 N ARG A 18 0.456 9.399 3.319 1.00 0.00 N ATOM 254 CA ARG A 18 -1.008 9.428 3.272 1.00 0.00 C ATOM 255 C ARG A 18 -1.535 8.332 2.333 1.00 0.00 C ATOM 256 O ARG A 18 -2.654 8.398 1.830 1.00 0.00 O ATOM 257 CB ARG A 18 -1.504 10.824 2.863 1.00 0.00 C ATOM 258 CG ARG A 18 -3.017 11.010 2.919 1.00 0.00 C ATOM 259 CD ARG A 18 -3.569 10.752 4.311 1.00 0.00 C ATOM 260 NE ARG A 18 -3.078 11.725 5.292 1.00 0.00 N ATOM 261 CZ ARG A 18 -3.414 11.715 6.584 1.00 0.00 C ATOM 262 NH1 ARG A 18 -4.230 10.777 7.054 1.00 0.00 N ATOM 263 NH2 ARG A 18 -2.931 12.645 7.404 1.00 0.00 N ATOM 0 H ARG A 18 0.827 9.028 4.194 1.00 0.00 H new ATOM 0 HA ARG A 18 -1.401 9.222 4.268 1.00 0.00 H new ATOM 0 HB2 ARG A 18 -1.037 11.564 3.513 1.00 0.00 H new ATOM 0 HB3 ARG A 18 -1.164 11.031 1.848 1.00 0.00 H new ATOM 0 HG2 ARG A 18 -3.270 12.025 2.611 1.00 0.00 H new ATOM 0 HG3 ARG A 18 -3.492 10.333 2.209 1.00 0.00 H new ATOM 0 HD2 ARG A 18 -4.658 10.788 4.280 1.00 0.00 H new ATOM 0 HD3 ARG A 18 -3.292 9.747 4.629 1.00 0.00 H new ATOM 0 HE ARG A 18 -2.442 12.453 4.968 1.00 0.00 H new ATOM 0 HH11 ARG A 18 -4.601 10.063 6.427 1.00 0.00 H new ATOM 0 HH12 ARG A 18 -4.485 10.771 8.042 1.00 0.00 H new ATOM 0 HH21 ARG A 18 -2.304 13.365 7.045 1.00 0.00 H new ATOM 0 HH22 ARG A 18 -3.188 12.638 8.391 1.00 0.00 H new ATOM 277 N CYS A 19 -0.712 7.315 2.128 1.00 0.00 N ATOM 278 CA CYS A 19 -1.056 6.182 1.286 1.00 0.00 C ATOM 279 C CYS A 19 -0.305 4.939 1.745 1.00 0.00 C ATOM 280 O CYS A 19 0.867 5.015 2.122 1.00 0.00 O ATOM 281 CB CYS A 19 -0.715 6.474 -0.172 1.00 0.00 C ATOM 282 SG CYS A 19 -0.552 4.972 -1.195 1.00 0.00 S ATOM 0 H CYS A 19 0.217 7.253 2.544 1.00 0.00 H new ATOM 0 HA CYS A 19 -2.129 6.008 1.370 1.00 0.00 H new ATOM 0 HB2 CYS A 19 -1.490 7.112 -0.598 1.00 0.00 H new ATOM 0 HB3 CYS A 19 0.218 7.035 -0.213 1.00 0.00 H new ATOM 287 N SER A 20 -0.970 3.797 1.711 1.00 0.00 N ATOM 288 CA SER A 20 -0.350 2.554 2.119 1.00 0.00 C ATOM 289 C SER A 20 -0.910 1.365 1.369 1.00 0.00 C ATOM 290 O SER A 20 -2.118 1.244 1.154 1.00 0.00 O ATOM 291 CB SER A 20 -0.507 2.347 3.620 1.00 0.00 C ATOM 292 OG SER A 20 -1.597 3.096 4.132 1.00 0.00 O ATOM 0 H SER A 20 -1.939 3.708 1.405 1.00 0.00 H new ATOM 0 HA SER A 20 0.710 2.628 1.875 1.00 0.00 H new ATOM 0 HB2 SER A 20 -0.660 1.288 3.829 1.00 0.00 H new ATOM 0 HB3 SER A 20 0.411 2.643 4.128 1.00 0.00 H new ATOM 0 HG SER A 20 -1.675 2.943 5.097 1.00 0.00 H new ATOM 298 N CYS A 21 -0.016 0.472 0.990 1.00 0.00 N ATOM 299 CA CYS A 21 -0.409 -0.731 0.296 1.00 0.00 C ATOM 300 C CYS A 21 -0.907 -1.746 1.312 1.00 0.00 C ATOM 301 O CYS A 21 -0.138 -2.528 1.867 1.00 0.00 O ATOM 302 CB CYS A 21 0.742 -1.306 -0.547 1.00 0.00 C ATOM 303 SG CYS A 21 0.513 -3.055 -1.008 1.00 0.00 S ATOM 0 H CYS A 21 0.987 0.560 1.153 1.00 0.00 H new ATOM 0 HA CYS A 21 -1.212 -0.490 -0.401 1.00 0.00 H new ATOM 0 HB2 CYS A 21 0.848 -0.711 -1.454 1.00 0.00 H new ATOM 0 HB3 CYS A 21 1.673 -1.206 0.010 1.00 0.00 H new ATOM 308 N SER A 22 -2.204 -1.725 1.549 1.00 0.00 N ATOM 309 CA SER A 22 -2.818 -2.640 2.478 1.00 0.00 C ATOM 310 C SER A 22 -3.346 -3.795 1.667 1.00 0.00 C ATOM 311 O SER A 22 -4.463 -3.732 1.155 1.00 0.00 O ATOM 312 CB SER A 22 -3.944 -1.952 3.256 1.00 0.00 C ATOM 313 OG SER A 22 -4.494 -2.814 4.239 1.00 0.00 O ATOM 0 H SER A 22 -2.854 -1.077 1.104 1.00 0.00 H new ATOM 0 HA SER A 22 -2.096 -2.988 3.217 1.00 0.00 H new ATOM 0 HB2 SER A 22 -3.560 -1.050 3.734 1.00 0.00 H new ATOM 0 HB3 SER A 22 -4.727 -1.638 2.565 1.00 0.00 H new ATOM 0 HG SER A 22 -5.209 -2.347 4.720 1.00 0.00 H new ATOM 319 N TYR A 23 -2.507 -4.808 1.496 1.00 0.00 N ATOM 320 CA TYR A 23 -2.852 -5.960 0.684 1.00 0.00 C ATOM 321 C TYR A 23 -4.291 -6.404 0.931 1.00 0.00 C ATOM 322 O TYR A 23 -4.743 -6.545 2.071 1.00 0.00 O ATOM 323 CB TYR A 23 -1.856 -7.113 0.907 1.00 0.00 C ATOM 324 CG TYR A 23 -2.080 -7.925 2.164 1.00 0.00 C ATOM 325 CD1 TYR A 23 -2.956 -9.004 2.165 1.00 0.00 C ATOM 326 CD2 TYR A 23 -1.402 -7.628 3.339 1.00 0.00 C ATOM 327 CE1 TYR A 23 -3.157 -9.759 3.305 1.00 0.00 C ATOM 328 CE2 TYR A 23 -1.594 -8.380 4.482 1.00 0.00 C ATOM 329 CZ TYR A 23 -2.473 -9.443 4.460 1.00 0.00 C ATOM 330 OH TYR A 23 -2.667 -10.193 5.596 1.00 0.00 O ATOM 0 H TYR A 23 -1.577 -4.852 1.913 1.00 0.00 H new ATOM 0 HA TYR A 23 -2.781 -5.663 -0.362 1.00 0.00 H new ATOM 0 HB2 TYR A 23 -1.902 -7.783 0.048 1.00 0.00 H new ATOM 0 HB3 TYR A 23 -0.848 -6.700 0.935 1.00 0.00 H new ATOM 0 HD1 TYR A 23 -3.488 -9.257 1.260 1.00 0.00 H new ATOM 0 HD2 TYR A 23 -0.714 -6.796 3.360 1.00 0.00 H new ATOM 0 HE1 TYR A 23 -3.845 -10.591 3.291 1.00 0.00 H new ATOM 0 HE2 TYR A 23 -1.059 -8.137 5.388 1.00 0.00 H new ATOM 0 HH TYR A 23 -2.110 -9.840 6.320 1.00 0.00 H new ATOM 340 N PRO A 24 -5.035 -6.587 -0.157 1.00 0.00 N ATOM 341 CA PRO A 24 -4.517 -6.423 -1.501 1.00 0.00 C ATOM 342 C PRO A 24 -4.942 -5.117 -2.203 1.00 0.00 C ATOM 343 O PRO A 24 -5.252 -5.144 -3.397 1.00 0.00 O ATOM 344 CB PRO A 24 -5.168 -7.624 -2.177 1.00 0.00 C ATOM 345 CG PRO A 24 -6.517 -7.748 -1.521 1.00 0.00 C ATOM 346 CD PRO A 24 -6.432 -7.019 -0.194 1.00 0.00 C ATOM 0 HA PRO A 24 -3.429 -6.367 -1.530 1.00 0.00 H new ATOM 0 HB2 PRO A 24 -5.263 -7.470 -3.252 1.00 0.00 H new ATOM 0 HB3 PRO A 24 -4.575 -8.527 -2.036 1.00 0.00 H new ATOM 0 HG2 PRO A 24 -7.294 -7.314 -2.151 1.00 0.00 H new ATOM 0 HG3 PRO A 24 -6.778 -8.796 -1.370 1.00 0.00 H new ATOM 0 HD2 PRO A 24 -7.119 -6.174 -0.151 1.00 0.00 H new ATOM 0 HD3 PRO A 24 -6.677 -7.672 0.644 1.00 0.00 H new ATOM 354 N VAL A 25 -4.958 -3.969 -1.504 1.00 0.00 N ATOM 355 CA VAL A 25 -5.364 -2.715 -2.150 1.00 0.00 C ATOM 356 C VAL A 25 -4.650 -1.507 -1.547 1.00 0.00 C ATOM 357 O VAL A 25 -4.473 -1.414 -0.336 1.00 0.00 O ATOM 358 CB VAL A 25 -6.889 -2.442 -2.035 1.00 0.00 C ATOM 359 CG1 VAL A 25 -7.337 -1.460 -3.106 1.00 0.00 C ATOM 360 CG2 VAL A 25 -7.720 -3.716 -2.105 1.00 0.00 C ATOM 0 H VAL A 25 -4.702 -3.885 -0.520 1.00 0.00 H new ATOM 0 HA VAL A 25 -5.090 -2.844 -3.197 1.00 0.00 H new ATOM 0 HB VAL A 25 -7.058 -2.004 -1.051 1.00 0.00 H new ATOM 0 HG11 VAL A 25 -8.408 -1.281 -3.010 1.00 0.00 H new ATOM 0 HG12 VAL A 25 -6.799 -0.520 -2.985 1.00 0.00 H new ATOM 0 HG13 VAL A 25 -7.125 -1.875 -4.091 1.00 0.00 H new ATOM 0 HG21 VAL A 25 -8.777 -3.466 -2.020 1.00 0.00 H new ATOM 0 HG22 VAL A 25 -7.541 -4.215 -3.057 1.00 0.00 H new ATOM 0 HG23 VAL A 25 -7.437 -4.380 -1.288 1.00 0.00 H new ATOM 370 N CYS A 26 -4.279 -0.566 -2.398 1.00 0.00 N ATOM 371 CA CYS A 26 -3.633 0.651 -1.963 1.00 0.00 C ATOM 372 C CYS A 26 -4.683 1.662 -1.530 1.00 0.00 C ATOM 373 O CYS A 26 -5.610 1.961 -2.290 1.00 0.00 O ATOM 374 CB CYS A 26 -2.817 1.233 -3.107 1.00 0.00 C ATOM 375 SG CYS A 26 -1.276 0.345 -3.465 1.00 0.00 S ATOM 0 H CYS A 26 -4.419 -0.628 -3.407 1.00 0.00 H new ATOM 0 HA CYS A 26 -2.976 0.427 -1.123 1.00 0.00 H new ATOM 0 HB2 CYS A 26 -3.433 1.243 -4.007 1.00 0.00 H new ATOM 0 HB3 CYS A 26 -2.577 2.270 -2.874 1.00 0.00 H new ATOM 380 N LYS A 27 -4.546 2.186 -0.326 1.00 0.00 N ATOM 381 CA LYS A 27 -5.479 3.162 0.199 1.00 0.00 C ATOM 382 C LYS A 27 -4.747 4.130 1.106 1.00 0.00 C ATOM 383 O LYS A 27 -5.381 5.077 1.597 1.00 0.00 O ATOM 384 CB LYS A 27 -6.601 2.465 0.969 1.00 0.00 C ATOM 385 CG LYS A 27 -7.680 1.875 0.074 1.00 0.00 C ATOM 386 CD LYS A 27 -8.382 2.956 -0.734 1.00 0.00 C ATOM 387 CE LYS A 27 -9.149 2.368 -1.907 1.00 0.00 C ATOM 388 NZ LYS A 27 -8.239 1.710 -2.885 1.00 0.00 N ATOM 389 OXT LYS A 27 -3.531 3.928 1.303 1.00 0.00 O ATOM 0 H LYS A 27 -3.787 1.947 0.312 1.00 0.00 H new ATOM 0 HA LYS A 27 -5.921 3.713 -0.632 1.00 0.00 H new ATOM 0 HB2 LYS A 27 -6.172 1.670 1.579 1.00 0.00 H new ATOM 0 HB3 LYS A 27 -7.059 3.180 1.653 1.00 0.00 H new ATOM 0 HG2 LYS A 27 -7.235 1.144 -0.602 1.00 0.00 H new ATOM 0 HG3 LYS A 27 -8.410 1.342 0.684 1.00 0.00 H new ATOM 0 HD2 LYS A 27 -9.068 3.506 -0.089 1.00 0.00 H new ATOM 0 HD3 LYS A 27 -7.647 3.672 -1.101 1.00 0.00 H new ATOM 0 HE2 LYS A 27 -9.875 1.642 -1.540 1.00 0.00 H new ATOM 0 HE3 LYS A 27 -9.711 3.157 -2.407 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 -8.151 2.306 -3.733 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 -7.301 1.580 -2.454 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 -8.628 0.783 -3.152 1.00 0.00 H new TER 403 LYS A 27