USER MOD reduce.3.24.130724 H: found=0, std=0, add=257, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 260 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 31 CYS SG : rot 180:sc= 0.277 USER MOD Set 1.2: A 36 THR OG1 : rot 49:sc= 0.254 USER MOD Single : A 5 THR OG1 : rot 180:sc= 0 USER MOD Single : A 7 LYS NZ :NH3+ -159:sc= -0.0569 (180deg=-0.337) USER MOD Single : A 8 GLN : amide:sc= -1.44! C(o=-1.4!,f=-1.5!) USER MOD Single : A 11 LYS NZ :NH3+ -170:sc=-0.00481 (180deg=-0.152) USER MOD Single : A 15 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 19 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 27 SER OG : rot 180:sc= 0 USER MOD Single : A 28 THR OG1 : rot 180:sc= 0 USER MOD Single : A 30 SER OG : rot 180:sc= 0 USER MOD Single : A 32 LYS NZ :NH3+ -173:sc=-0.00304 (180deg=-0.0934) USER MOD Single : A 35 LYS NZ :NH3+ -171:sc= 0 (180deg=-0.106) USER MOD ----------------------------------------------------------------- ATOM 29 N LEU A 3 65.844 54.690 10.075 1.00 0.00 N ATOM 30 CA LEU A 3 66.255 53.431 9.477 1.00 0.00 C ATOM 31 C LEU A 3 65.421 52.254 9.980 1.00 0.00 C ATOM 32 O LEU A 3 65.402 51.205 9.339 1.00 0.00 O ATOM 33 CB LEU A 3 67.738 53.181 9.769 1.00 0.00 C ATOM 34 CG LEU A 3 68.654 54.305 9.267 1.00 0.00 C ATOM 35 CD1 LEU A 3 70.101 53.960 9.626 1.00 0.00 C ATOM 36 CD2 LEU A 3 68.546 54.490 7.752 1.00 0.00 C ATOM 0 HA LEU A 3 66.094 53.509 8.402 1.00 0.00 H new ATOM 0 HB2 LEU A 3 67.875 53.063 10.844 1.00 0.00 H new ATOM 0 HB3 LEU A 3 68.039 52.242 9.305 1.00 0.00 H new ATOM 0 HG LEU A 3 68.345 55.235 9.743 1.00 0.00 H new ATOM 0 HD11 LEU A 3 70.762 54.752 9.274 1.00 0.00 H new ATOM 0 HD12 LEU A 3 70.194 53.863 10.708 1.00 0.00 H new ATOM 0 HD13 LEU A 3 70.379 53.018 9.152 1.00 0.00 H new ATOM 0 HD21 LEU A 3 69.210 55.295 7.436 1.00 0.00 H new ATOM 0 HD22 LEU A 3 68.833 53.565 7.251 1.00 0.00 H new ATOM 0 HD23 LEU A 3 67.519 54.742 7.489 1.00 0.00 H new ATOM 48 N ASP A 4 64.730 52.422 11.112 1.00 0.00 N ATOM 49 CA ASP A 4 63.807 51.435 11.634 1.00 0.00 C ATOM 50 C ASP A 4 62.427 51.722 11.060 1.00 0.00 C ATOM 51 O ASP A 4 61.599 50.820 10.947 1.00 0.00 O ATOM 52 CB ASP A 4 63.795 51.521 13.161 1.00 0.00 C ATOM 53 CG ASP A 4 62.976 50.396 13.785 1.00 0.00 C ATOM 54 OD1 ASP A 4 63.542 49.365 14.141 1.00 0.00 O ATOM 55 OD2 ASP A 4 61.638 50.631 13.915 1.00 0.00 O ATOM 0 H ASP A 4 64.803 53.259 11.690 1.00 0.00 H new ATOM 0 HA ASP A 4 64.109 50.427 11.350 1.00 0.00 H new ATOM 0 HB2 ASP A 4 64.818 51.477 13.536 1.00 0.00 H new ATOM 0 HB3 ASP A 4 63.384 52.483 13.468 1.00 0.00 H new ATOM 61 N THR A 5 62.182 52.992 10.717 1.00 0.00 N ATOM 62 CA THR A 5 60.868 53.445 10.313 1.00 0.00 C ATOM 63 C THR A 5 60.494 52.845 8.962 1.00 0.00 C ATOM 64 O THR A 5 59.470 52.178 8.843 1.00 0.00 O ATOM 65 CB THR A 5 60.810 54.975 10.282 1.00 0.00 C ATOM 66 OG1 THR A 5 61.168 55.487 11.547 1.00 0.00 O ATOM 67 CG2 THR A 5 59.400 55.456 9.938 1.00 0.00 C ATOM 0 H THR A 5 62.893 53.723 10.715 1.00 0.00 H new ATOM 0 HA THR A 5 60.138 53.103 11.046 1.00 0.00 H new ATOM 0 HB THR A 5 61.504 55.329 9.520 1.00 0.00 H new ATOM 0 HG1 THR A 5 61.132 56.466 11.526 1.00 0.00 H new ATOM 0 HG21 THR A 5 59.381 56.546 9.921 1.00 0.00 H new ATOM 0 HG22 THR A 5 59.114 55.073 8.958 1.00 0.00 H new ATOM 0 HG23 THR A 5 58.698 55.092 10.689 1.00 0.00 H new ATOM 75 N LEU A 6 61.332 53.081 7.948 1.00 0.00 N ATOM 76 CA LEU A 6 61.135 52.542 6.615 1.00 0.00 C ATOM 77 C LEU A 6 61.120 51.015 6.651 1.00 0.00 C ATOM 78 O LEU A 6 60.356 50.391 5.917 1.00 0.00 O ATOM 79 CB LEU A 6 62.254 53.045 5.699 1.00 0.00 C ATOM 80 CG LEU A 6 62.312 54.575 5.593 1.00 0.00 C ATOM 81 CD1 LEU A 6 63.489 54.962 4.695 1.00 0.00 C ATOM 82 CD2 LEU A 6 61.024 55.151 4.999 1.00 0.00 C ATOM 0 H LEU A 6 62.169 53.656 8.038 1.00 0.00 H new ATOM 0 HA LEU A 6 60.173 52.879 6.229 1.00 0.00 H new ATOM 0 HB2 LEU A 6 63.211 52.677 6.070 1.00 0.00 H new ATOM 0 HB3 LEU A 6 62.115 52.624 4.703 1.00 0.00 H new ATOM 0 HG LEU A 6 62.434 54.982 6.597 1.00 0.00 H new ATOM 0 HD11 LEU A 6 63.541 56.048 4.611 1.00 0.00 H new ATOM 0 HD12 LEU A 6 64.416 54.586 5.128 1.00 0.00 H new ATOM 0 HD13 LEU A 6 63.349 54.528 3.705 1.00 0.00 H new ATOM 0 HD21 LEU A 6 61.104 56.236 4.940 1.00 0.00 H new ATOM 0 HD22 LEU A 6 60.870 54.744 4.000 1.00 0.00 H new ATOM 0 HD23 LEU A 6 60.179 54.883 5.634 1.00 0.00 H new ATOM 94 N LYS A 7 61.952 50.420 7.513 1.00 0.00 N ATOM 95 CA LYS A 7 62.034 48.979 7.679 1.00 0.00 C ATOM 96 C LYS A 7 60.701 48.427 8.182 1.00 0.00 C ATOM 97 O LYS A 7 60.253 47.384 7.709 1.00 0.00 O ATOM 98 CB LYS A 7 63.162 48.622 8.652 1.00 0.00 C ATOM 99 CG LYS A 7 64.560 48.613 8.020 1.00 0.00 C ATOM 100 CD LYS A 7 65.043 49.983 7.525 1.00 0.00 C ATOM 101 CE LYS A 7 64.792 50.200 6.029 1.00 0.00 C ATOM 102 NZ LYS A 7 65.606 49.292 5.203 1.00 0.00 N ATOM 0 H LYS A 7 62.590 50.937 8.117 1.00 0.00 H new ATOM 0 HA LYS A 7 62.253 48.527 6.712 1.00 0.00 H new ATOM 0 HB2 LYS A 7 63.153 49.334 9.477 1.00 0.00 H new ATOM 0 HB3 LYS A 7 62.962 47.639 9.077 1.00 0.00 H new ATOM 0 HG2 LYS A 7 65.273 48.233 8.751 1.00 0.00 H new ATOM 0 HG3 LYS A 7 64.561 47.917 7.182 1.00 0.00 H new ATOM 0 HD2 LYS A 7 64.538 50.766 8.090 1.00 0.00 H new ATOM 0 HD3 LYS A 7 66.110 50.081 7.727 1.00 0.00 H new ATOM 0 HE2 LYS A 7 63.736 50.042 5.811 1.00 0.00 H new ATOM 0 HE3 LYS A 7 65.021 51.233 5.768 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 65.693 49.681 4.242 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 66.552 49.194 5.624 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 65.149 48.359 5.159 1.00 0.00 H new ATOM 116 N GLN A 8 60.069 49.123 9.135 1.00 0.00 N ATOM 117 CA GLN A 8 58.800 48.717 9.715 1.00 0.00 C ATOM 118 C GLN A 8 57.748 48.542 8.623 1.00 0.00 C ATOM 119 O GLN A 8 57.177 47.462 8.482 1.00 0.00 O ATOM 120 CB GLN A 8 58.376 49.758 10.758 1.00 0.00 C ATOM 121 CG GLN A 8 57.182 49.307 11.602 1.00 0.00 C ATOM 122 CD GLN A 8 55.869 49.321 10.825 1.00 0.00 C ATOM 123 OE1 GLN A 8 55.253 48.276 10.624 1.00 0.00 O ATOM 124 NE2 GLN A 8 55.434 50.508 10.396 1.00 0.00 N ATOM 0 H GLN A 8 60.435 49.992 9.524 1.00 0.00 H new ATOM 0 HA GLN A 8 58.906 47.752 10.212 1.00 0.00 H new ATOM 0 HB2 GLN A 8 59.219 49.970 11.415 1.00 0.00 H new ATOM 0 HB3 GLN A 8 58.125 50.690 10.252 1.00 0.00 H new ATOM 0 HG2 GLN A 8 57.367 48.300 11.976 1.00 0.00 H new ATOM 0 HG3 GLN A 8 57.091 49.958 12.472 1.00 0.00 H new ATOM 0 HE21 GLN A 8 55.978 51.350 10.586 1.00 0.00 H new ATOM 0 HE22 GLN A 8 54.557 50.573 9.879 1.00 0.00 H new ATOM 133 N PHE A 9 57.501 49.605 7.851 1.00 0.00 N ATOM 134 CA PHE A 9 56.529 49.589 6.771 1.00 0.00 C ATOM 135 C PHE A 9 56.952 48.629 5.663 1.00 0.00 C ATOM 136 O PHE A 9 56.106 47.935 5.105 1.00 0.00 O ATOM 137 CB PHE A 9 56.338 51.004 6.225 1.00 0.00 C ATOM 138 CG PHE A 9 55.735 51.965 7.228 1.00 0.00 C ATOM 139 CD1 PHE A 9 54.380 51.853 7.575 1.00 0.00 C ATOM 140 CD2 PHE A 9 56.531 52.954 7.827 1.00 0.00 C ATOM 141 CE1 PHE A 9 53.824 52.719 8.529 1.00 0.00 C ATOM 142 CE2 PHE A 9 55.976 53.816 8.786 1.00 0.00 C ATOM 143 CZ PHE A 9 54.624 53.697 9.138 1.00 0.00 C ATOM 0 H PHE A 9 57.975 50.501 7.964 1.00 0.00 H new ATOM 0 HA PHE A 9 55.577 49.233 7.165 1.00 0.00 H new ATOM 0 HB2 PHE A 9 57.303 51.391 5.898 1.00 0.00 H new ATOM 0 HB3 PHE A 9 55.697 50.961 5.345 1.00 0.00 H new ATOM 0 HD1 PHE A 9 53.764 51.099 7.107 1.00 0.00 H new ATOM 0 HD2 PHE A 9 57.570 53.052 7.550 1.00 0.00 H new ATOM 0 HE1 PHE A 9 52.781 52.632 8.794 1.00 0.00 H new ATOM 0 HE2 PHE A 9 56.591 54.571 9.253 1.00 0.00 H new ATOM 0 HZ PHE A 9 54.199 54.358 9.878 1.00 0.00 H new ATOM 153 N ALA A 10 58.253 48.573 5.354 1.00 0.00 N ATOM 154 CA ALA A 10 58.775 47.632 4.377 1.00 0.00 C ATOM 155 C ALA A 10 58.485 46.201 4.824 1.00 0.00 C ATOM 156 O ALA A 10 58.041 45.384 4.020 1.00 0.00 O ATOM 157 CB ALA A 10 60.274 47.855 4.183 1.00 0.00 C ATOM 0 H ALA A 10 58.961 49.176 5.774 1.00 0.00 H new ATOM 0 HA ALA A 10 58.281 47.796 3.419 1.00 0.00 H new ATOM 0 HB1 ALA A 10 60.655 47.145 3.449 1.00 0.00 H new ATOM 0 HB2 ALA A 10 60.448 48.871 3.829 1.00 0.00 H new ATOM 0 HB3 ALA A 10 60.790 47.708 5.132 1.00 0.00 H new ATOM 163 N LYS A 11 58.695 45.916 6.116 1.00 0.00 N ATOM 164 CA LYS A 11 58.295 44.655 6.721 1.00 0.00 C ATOM 165 C LYS A 11 56.807 44.711 7.068 1.00 0.00 C ATOM 166 O LYS A 11 56.400 44.350 8.171 1.00 0.00 O ATOM 167 CB LYS A 11 59.157 44.371 7.955 1.00 0.00 C ATOM 168 CG LYS A 11 60.623 44.183 7.558 1.00 0.00 C ATOM 169 CD LYS A 11 61.462 43.880 8.802 1.00 0.00 C ATOM 170 CE LYS A 11 62.943 43.736 8.446 1.00 0.00 C ATOM 171 NZ LYS A 11 63.178 42.592 7.549 1.00 0.00 N ATOM 0 H LYS A 11 59.148 46.559 6.765 1.00 0.00 H new ATOM 0 HA LYS A 11 58.449 43.836 6.018 1.00 0.00 H new ATOM 0 HB2 LYS A 11 59.070 45.195 8.663 1.00 0.00 H new ATOM 0 HB3 LYS A 11 58.794 43.476 8.460 1.00 0.00 H new ATOM 0 HG2 LYS A 11 60.713 43.368 6.840 1.00 0.00 H new ATOM 0 HG3 LYS A 11 60.995 45.083 7.068 1.00 0.00 H new ATOM 0 HD2 LYS A 11 61.336 44.679 9.533 1.00 0.00 H new ATOM 0 HD3 LYS A 11 61.106 42.962 9.270 1.00 0.00 H new ATOM 0 HE2 LYS A 11 63.293 44.651 7.968 1.00 0.00 H new ATOM 0 HE3 LYS A 11 63.526 43.609 9.358 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 64.200 42.421 7.465 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 62.717 41.745 7.938 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 62.783 42.800 6.610 1.00 0.00 H new ATOM 185 N GLY A 12 55.998 45.166 6.106 1.00 0.00 N ATOM 186 CA GLY A 12 54.554 45.250 6.225 1.00 0.00 C ATOM 187 C GLY A 12 53.935 45.480 4.854 1.00 0.00 C ATOM 188 O GLY A 12 52.897 44.897 4.549 1.00 0.00 O ATOM 0 H GLY A 12 56.346 45.492 5.204 1.00 0.00 H new ATOM 0 HA2 GLY A 12 54.162 44.331 6.661 1.00 0.00 H new ATOM 0 HA3 GLY A 12 54.282 46.064 6.898 1.00 0.00 H new ATOM 192 N VAL A 13 54.633 46.235 3.997 1.00 0.00 N ATOM 193 CA VAL A 13 54.464 46.103 2.560 1.00 0.00 C ATOM 194 C VAL A 13 55.424 45.009 2.095 1.00 0.00 C ATOM 195 O VAL A 13 56.161 45.150 1.122 1.00 0.00 O ATOM 196 CB VAL A 13 54.711 47.449 1.870 1.00 0.00 C ATOM 197 CG1 VAL A 13 54.265 47.411 0.404 1.00 0.00 C ATOM 198 CG2 VAL A 13 53.939 48.574 2.565 1.00 0.00 C ATOM 0 H VAL A 13 55.315 46.938 4.280 1.00 0.00 H new ATOM 0 HA VAL A 13 53.445 45.818 2.296 1.00 0.00 H new ATOM 0 HB VAL A 13 55.783 47.638 1.929 1.00 0.00 H new ATOM 0 HG11 VAL A 13 54.453 48.380 -0.059 1.00 0.00 H new ATOM 0 HG12 VAL A 13 54.825 46.641 -0.127 1.00 0.00 H new ATOM 0 HG13 VAL A 13 53.200 47.185 0.353 1.00 0.00 H new ATOM 0 HG21 VAL A 13 54.133 49.517 2.055 1.00 0.00 H new ATOM 0 HG22 VAL A 13 52.871 48.357 2.533 1.00 0.00 H new ATOM 0 HG23 VAL A 13 54.263 48.650 3.603 1.00 0.00 H new ATOM 208 N GLY A 14 55.391 43.908 2.844 1.00 0.00 N ATOM 209 CA GLY A 14 56.128 42.683 2.618 1.00 0.00 C ATOM 210 C GLY A 14 55.345 41.545 3.266 1.00 0.00 C ATOM 211 O GLY A 14 55.365 40.416 2.781 1.00 0.00 O ATOM 0 H GLY A 14 54.807 43.853 3.679 1.00 0.00 H new ATOM 0 HA2 GLY A 14 56.252 42.503 1.550 1.00 0.00 H new ATOM 0 HA3 GLY A 14 57.127 42.753 3.048 1.00 0.00 H new ATOM 215 N LYS A 15 54.621 41.866 4.345 1.00 0.00 N ATOM 216 CA LYS A 15 53.665 40.977 4.968 1.00 0.00 C ATOM 217 C LYS A 15 52.411 40.908 4.102 1.00 0.00 C ATOM 218 O LYS A 15 51.828 39.840 3.933 1.00 0.00 O ATOM 219 CB LYS A 15 53.337 41.514 6.358 1.00 0.00 C ATOM 220 CG LYS A 15 52.543 40.502 7.184 1.00 0.00 C ATOM 221 CD LYS A 15 53.340 39.202 7.298 1.00 0.00 C ATOM 222 CE LYS A 15 52.739 38.303 8.379 1.00 0.00 C ATOM 223 NZ LYS A 15 53.483 37.039 8.499 1.00 0.00 N ATOM 0 H LYS A 15 54.693 42.771 4.810 1.00 0.00 H new ATOM 0 HA LYS A 15 54.075 39.972 5.063 1.00 0.00 H new ATOM 0 HB2 LYS A 15 54.261 41.763 6.879 1.00 0.00 H new ATOM 0 HB3 LYS A 15 52.765 42.437 6.265 1.00 0.00 H new ATOM 0 HG2 LYS A 15 52.340 40.905 8.176 1.00 0.00 H new ATOM 0 HG3 LYS A 15 51.578 40.310 6.715 1.00 0.00 H new ATOM 0 HD2 LYS A 15 53.338 38.681 6.340 1.00 0.00 H new ATOM 0 HD3 LYS A 15 54.380 39.425 7.538 1.00 0.00 H new ATOM 0 HE2 LYS A 15 52.749 38.825 9.336 1.00 0.00 H new ATOM 0 HE3 LYS A 15 51.696 38.092 8.141 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 53.051 36.451 9.240 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 53.452 36.531 7.592 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 54.472 37.241 8.750 1.00 0.00 H new ATOM 237 N ASP A 16 52.017 42.059 3.543 1.00 0.00 N ATOM 238 CA ASP A 16 50.917 42.172 2.601 1.00 0.00 C ATOM 239 C ASP A 16 51.215 41.390 1.320 1.00 0.00 C ATOM 240 O ASP A 16 50.294 40.998 0.607 1.00 0.00 O ATOM 241 CB ASP A 16 50.693 43.655 2.293 1.00 0.00 C ATOM 242 CG ASP A 16 49.466 43.874 1.414 1.00 0.00 C ATOM 243 OD1 ASP A 16 48.364 44.010 1.942 1.00 0.00 O ATOM 244 OD2 ASP A 16 49.694 43.912 0.069 1.00 0.00 O ATOM 0 H ASP A 16 52.469 42.951 3.743 1.00 0.00 H new ATOM 0 HA ASP A 16 50.014 41.746 3.038 1.00 0.00 H new ATOM 0 HB2 ASP A 16 50.574 44.206 3.226 1.00 0.00 H new ATOM 0 HB3 ASP A 16 51.574 44.059 1.794 1.00 0.00 H new ATOM 250 N LEU A 17 52.502 41.172 1.027 1.00 0.00 N ATOM 251 CA LEU A 17 52.966 40.467 -0.148 1.00 0.00 C ATOM 252 C LEU A 17 53.067 38.997 0.212 1.00 0.00 C ATOM 253 O LEU A 17 52.662 38.136 -0.567 1.00 0.00 O ATOM 254 CB LEU A 17 54.352 40.985 -0.525 1.00 0.00 C ATOM 255 CG LEU A 17 54.372 42.384 -1.155 1.00 0.00 C ATOM 256 CD1 LEU A 17 53.930 42.322 -2.619 1.00 0.00 C ATOM 257 CD2 LEU A 17 53.520 43.417 -0.416 1.00 0.00 C ATOM 0 H LEU A 17 53.262 41.495 1.625 1.00 0.00 H new ATOM 0 HA LEU A 17 52.284 40.616 -0.985 1.00 0.00 H new ATOM 0 HB2 LEU A 17 54.975 40.997 0.370 1.00 0.00 H new ATOM 0 HB3 LEU A 17 54.809 40.282 -1.222 1.00 0.00 H new ATOM 0 HG LEU A 17 55.407 42.718 -1.079 1.00 0.00 H new ATOM 0 HD11 LEU A 17 53.951 43.324 -3.048 1.00 0.00 H new ATOM 0 HD12 LEU A 17 54.607 41.674 -3.176 1.00 0.00 H new ATOM 0 HD13 LEU A 17 52.917 41.924 -2.677 1.00 0.00 H new ATOM 0 HD21 LEU A 17 53.589 44.378 -0.926 1.00 0.00 H new ATOM 0 HD22 LEU A 17 52.481 43.088 -0.401 1.00 0.00 H new ATOM 0 HD23 LEU A 17 53.882 43.522 0.607 1.00 0.00 H new ATOM 269 N VAL A 18 53.592 38.723 1.412 1.00 0.00 N ATOM 270 CA VAL A 18 53.568 37.384 1.958 1.00 0.00 C ATOM 271 C VAL A 18 52.113 36.964 2.163 1.00 0.00 C ATOM 272 O VAL A 18 51.784 35.789 2.017 1.00 0.00 O ATOM 273 CB VAL A 18 54.377 37.351 3.259 1.00 0.00 C ATOM 274 CG1 VAL A 18 54.090 36.086 4.066 1.00 0.00 C ATOM 275 CG2 VAL A 18 55.873 37.401 2.941 1.00 0.00 C ATOM 0 H VAL A 18 54.035 39.417 2.014 1.00 0.00 H new ATOM 0 HA VAL A 18 54.029 36.672 1.273 1.00 0.00 H new ATOM 0 HB VAL A 18 54.084 38.218 3.851 1.00 0.00 H new ATOM 0 HG11 VAL A 18 54.681 36.097 4.982 1.00 0.00 H new ATOM 0 HG12 VAL A 18 53.030 36.048 4.318 1.00 0.00 H new ATOM 0 HG13 VAL A 18 54.354 35.209 3.474 1.00 0.00 H new ATOM 0 HG21 VAL A 18 56.443 37.377 3.870 1.00 0.00 H new ATOM 0 HG22 VAL A 18 56.143 36.542 2.327 1.00 0.00 H new ATOM 0 HG23 VAL A 18 56.099 38.320 2.400 1.00 0.00 H new ATOM 285 N LYS A 19 51.240 37.934 2.464 1.00 0.00 N ATOM 286 CA LYS A 19 49.809 37.700 2.583 1.00 0.00 C ATOM 287 C LYS A 19 49.205 37.453 1.202 1.00 0.00 C ATOM 288 O LYS A 19 48.298 36.637 1.053 1.00 0.00 O ATOM 289 CB LYS A 19 49.154 38.902 3.264 1.00 0.00 C ATOM 290 CG LYS A 19 47.675 38.622 3.540 1.00 0.00 C ATOM 291 CD LYS A 19 47.090 39.764 4.366 1.00 0.00 C ATOM 292 CE LYS A 19 45.605 39.519 4.631 1.00 0.00 C ATOM 293 NZ LYS A 19 45.021 40.609 5.430 1.00 0.00 N ATOM 0 H LYS A 19 51.514 38.902 2.631 1.00 0.00 H new ATOM 0 HA LYS A 19 49.629 36.814 3.193 1.00 0.00 H new ATOM 0 HB2 LYS A 19 49.669 39.123 4.199 1.00 0.00 H new ATOM 0 HB3 LYS A 19 49.251 39.784 2.631 1.00 0.00 H new ATOM 0 HG2 LYS A 19 47.131 38.522 2.601 1.00 0.00 H new ATOM 0 HG3 LYS A 19 47.565 37.678 4.074 1.00 0.00 H new ATOM 0 HD2 LYS A 19 47.626 39.850 5.311 1.00 0.00 H new ATOM 0 HD3 LYS A 19 47.221 40.708 3.838 1.00 0.00 H new ATOM 0 HE2 LYS A 19 45.073 39.433 3.684 1.00 0.00 H new ATOM 0 HE3 LYS A 19 45.478 38.572 5.155 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 44.012 40.417 5.595 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 45.515 40.673 6.343 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 45.123 41.508 4.917 1.00 0.00 H new ATOM 307 N GLY A 20 49.728 38.162 0.198 1.00 0.00 N ATOM 308 CA GLY A 20 49.312 38.043 -1.187 1.00 0.00 C ATOM 309 C GLY A 20 49.801 36.723 -1.769 1.00 0.00 C ATOM 310 O GLY A 20 49.063 36.050 -2.485 1.00 0.00 O ATOM 0 H GLY A 20 50.469 38.849 0.337 1.00 0.00 H new ATOM 0 HA2 GLY A 20 48.226 38.099 -1.255 1.00 0.00 H new ATOM 0 HA3 GLY A 20 49.711 38.875 -1.767 1.00 0.00 H new ATOM 314 N ALA A 21 51.037 36.339 -1.434 1.00 0.00 N ATOM 315 CA ALA A 21 51.545 35.017 -1.741 1.00 0.00 C ATOM 316 C ALA A 21 50.742 33.966 -0.982 1.00 0.00 C ATOM 317 O ALA A 21 50.473 32.891 -1.515 1.00 0.00 O ATOM 318 CB ALA A 21 53.028 34.939 -1.380 1.00 0.00 C ATOM 0 H ALA A 21 51.702 36.938 -0.946 1.00 0.00 H new ATOM 0 HA ALA A 21 51.440 34.823 -2.808 1.00 0.00 H new ATOM 0 HB1 ALA A 21 53.407 33.944 -1.612 1.00 0.00 H new ATOM 0 HB2 ALA A 21 53.582 35.681 -1.955 1.00 0.00 H new ATOM 0 HB3 ALA A 21 53.154 35.136 -0.315 1.00 0.00 H new ATOM 324 N ALA A 22 50.359 34.286 0.260 1.00 0.00 N ATOM 325 CA ALA A 22 49.607 33.381 1.113 1.00 0.00 C ATOM 326 C ALA A 22 48.098 33.563 0.931 1.00 0.00 C ATOM 327 O ALA A 22 47.347 33.475 1.901 1.00 0.00 O ATOM 328 CB ALA A 22 50.022 33.579 2.571 1.00 0.00 C ATOM 0 H ALA A 22 50.567 35.185 0.696 1.00 0.00 H new ATOM 0 HA ALA A 22 49.839 32.357 0.821 1.00 0.00 H new ATOM 0 HB1 ALA A 22 49.455 32.898 3.206 1.00 0.00 H new ATOM 0 HB2 ALA A 22 51.087 33.373 2.677 1.00 0.00 H new ATOM 0 HB3 ALA A 22 49.820 34.607 2.870 1.00 0.00 H new ATOM 358 N VAL A 25 46.686 29.160 -1.664 1.00 0.00 N ATOM 359 CA VAL A 25 47.839 29.595 -2.434 1.00 0.00 C ATOM 360 C VAL A 25 47.794 29.010 -3.843 1.00 0.00 C ATOM 361 O VAL A 25 47.904 29.746 -4.821 1.00 0.00 O ATOM 362 CB VAL A 25 49.103 29.150 -1.690 1.00 0.00 C ATOM 363 CG1 VAL A 25 50.348 29.649 -2.418 1.00 0.00 C ATOM 364 CG2 VAL A 25 49.098 29.717 -0.269 1.00 0.00 C ATOM 0 HA VAL A 25 47.837 30.680 -2.537 1.00 0.00 H new ATOM 0 HB VAL A 25 49.116 28.061 -1.653 1.00 0.00 H new ATOM 0 HG11 VAL A 25 51.239 29.326 -1.879 1.00 0.00 H new ATOM 0 HG12 VAL A 25 50.367 29.240 -3.428 1.00 0.00 H new ATOM 0 HG13 VAL A 25 50.329 30.738 -2.467 1.00 0.00 H new ATOM 0 HG21 VAL A 25 49.999 29.397 0.254 1.00 0.00 H new ATOM 0 HG22 VAL A 25 49.071 30.806 -0.312 1.00 0.00 H new ATOM 0 HG23 VAL A 25 48.220 29.353 0.265 1.00 0.00 H new ATOM 374 N LEU A 26 47.650 27.683 -3.938 1.00 0.00 N ATOM 375 CA LEU A 26 47.680 26.954 -5.194 1.00 0.00 C ATOM 376 C LEU A 26 46.627 27.472 -6.172 1.00 0.00 C ATOM 377 O LEU A 26 46.859 27.470 -7.379 1.00 0.00 O ATOM 378 CB LEU A 26 47.464 25.464 -4.920 1.00 0.00 C ATOM 379 CG LEU A 26 48.507 24.860 -3.969 1.00 0.00 C ATOM 380 CD1 LEU A 26 48.170 23.385 -3.739 1.00 0.00 C ATOM 381 CD2 LEU A 26 49.922 24.964 -4.542 1.00 0.00 C ATOM 0 H LEU A 26 47.507 27.083 -3.126 1.00 0.00 H new ATOM 0 HA LEU A 26 48.655 27.106 -5.656 1.00 0.00 H new ATOM 0 HB2 LEU A 26 46.470 25.321 -4.495 1.00 0.00 H new ATOM 0 HB3 LEU A 26 47.488 24.921 -5.865 1.00 0.00 H new ATOM 0 HG LEU A 26 48.479 25.418 -3.033 1.00 0.00 H new ATOM 0 HD11 LEU A 26 48.905 22.945 -3.065 1.00 0.00 H new ATOM 0 HD12 LEU A 26 47.177 23.303 -3.297 1.00 0.00 H new ATOM 0 HD13 LEU A 26 48.188 22.855 -4.691 1.00 0.00 H new ATOM 0 HD21 LEU A 26 50.632 24.526 -3.840 1.00 0.00 H new ATOM 0 HD22 LEU A 26 49.971 24.428 -5.490 1.00 0.00 H new ATOM 0 HD23 LEU A 26 50.173 26.012 -4.705 1.00 0.00 H new ATOM 393 N SER A 27 45.478 27.920 -5.656 1.00 0.00 N ATOM 394 CA SER A 27 44.408 28.467 -6.474 1.00 0.00 C ATOM 395 C SER A 27 44.830 29.790 -7.111 1.00 0.00 C ATOM 396 O SER A 27 44.524 30.038 -8.275 1.00 0.00 O ATOM 397 CB SER A 27 43.151 28.637 -5.620 1.00 0.00 C ATOM 398 OG SER A 27 43.410 29.497 -4.532 1.00 0.00 O ATOM 0 H SER A 27 45.270 27.910 -4.657 1.00 0.00 H new ATOM 0 HA SER A 27 44.189 27.774 -7.286 1.00 0.00 H new ATOM 0 HB2 SER A 27 42.342 29.042 -6.228 1.00 0.00 H new ATOM 0 HB3 SER A 27 42.818 27.666 -5.253 1.00 0.00 H new ATOM 0 HG SER A 27 42.597 29.599 -3.995 1.00 0.00 H new ATOM 404 N THR A 28 45.537 30.633 -6.350 1.00 0.00 N ATOM 405 CA THR A 28 46.008 31.927 -6.816 1.00 0.00 C ATOM 406 C THR A 28 47.236 31.754 -7.704 1.00 0.00 C ATOM 407 O THR A 28 47.272 32.280 -8.815 1.00 0.00 O ATOM 408 CB THR A 28 46.312 32.827 -5.614 1.00 0.00 C ATOM 409 OG1 THR A 28 45.135 32.999 -4.855 1.00 0.00 O ATOM 410 CG2 THR A 28 46.810 34.200 -6.068 1.00 0.00 C ATOM 0 H THR A 28 45.797 30.427 -5.385 1.00 0.00 H new ATOM 0 HA THR A 28 45.231 32.403 -7.414 1.00 0.00 H new ATOM 0 HB THR A 28 47.090 32.352 -5.016 1.00 0.00 H new ATOM 0 HG1 THR A 28 45.324 33.573 -4.083 1.00 0.00 H new ATOM 0 HG21 THR A 28 47.018 34.818 -5.195 1.00 0.00 H new ATOM 0 HG22 THR A 28 47.721 34.081 -6.654 1.00 0.00 H new ATOM 0 HG23 THR A 28 46.046 34.680 -6.679 1.00 0.00 H new ATOM 418 N VAL A 29 48.242 31.025 -7.208 1.00 0.00 N ATOM 419 CA VAL A 29 49.486 30.792 -7.919 1.00 0.00 C ATOM 420 C VAL A 29 49.223 30.022 -9.211 1.00 0.00 C ATOM 421 O VAL A 29 49.693 30.425 -10.274 1.00 0.00 O ATOM 422 CB VAL A 29 50.461 30.052 -6.997 1.00 0.00 C ATOM 423 CG1 VAL A 29 51.729 29.658 -7.754 1.00 0.00 C ATOM 424 CG2 VAL A 29 50.856 30.952 -5.822 1.00 0.00 C ATOM 0 H VAL A 29 48.206 30.579 -6.291 1.00 0.00 H new ATOM 0 HA VAL A 29 49.938 31.743 -8.201 1.00 0.00 H new ATOM 0 HB VAL A 29 49.962 29.154 -6.632 1.00 0.00 H new ATOM 0 HG11 VAL A 29 52.407 29.134 -7.080 1.00 0.00 H new ATOM 0 HG12 VAL A 29 51.468 29.005 -8.586 1.00 0.00 H new ATOM 0 HG13 VAL A 29 52.218 30.554 -8.136 1.00 0.00 H new ATOM 0 HG21 VAL A 29 51.549 30.418 -5.172 1.00 0.00 H new ATOM 0 HG22 VAL A 29 51.336 31.855 -6.200 1.00 0.00 H new ATOM 0 HG23 VAL A 29 49.965 31.224 -5.257 1.00 0.00 H new ATOM 434 N SER A 30 48.463 28.927 -9.124 1.00 0.00 N ATOM 435 CA SER A 30 48.079 28.148 -10.289 1.00 0.00 C ATOM 436 C SER A 30 47.154 28.967 -11.183 1.00 0.00 C ATOM 437 O SER A 30 47.350 29.022 -12.395 1.00 0.00 O ATOM 438 CB SER A 30 47.401 26.853 -9.843 1.00 0.00 C ATOM 439 OG SER A 30 47.089 26.064 -10.970 1.00 0.00 O ATOM 0 H SER A 30 48.101 28.562 -8.243 1.00 0.00 H new ATOM 0 HA SER A 30 48.969 27.892 -10.864 1.00 0.00 H new ATOM 0 HB2 SER A 30 48.058 26.300 -9.171 1.00 0.00 H new ATOM 0 HB3 SER A 30 46.493 27.081 -9.285 1.00 0.00 H new ATOM 0 HG SER A 30 46.656 25.234 -10.679 1.00 0.00 H new ATOM 445 N CYS A 31 46.164 29.619 -10.568 1.00 0.00 N ATOM 446 CA CYS A 31 45.263 30.537 -11.242 1.00 0.00 C ATOM 447 C CYS A 31 46.022 31.712 -11.865 1.00 0.00 C ATOM 448 O CYS A 31 45.466 32.428 -12.695 1.00 0.00 O ATOM 449 CB CYS A 31 44.233 31.042 -10.228 1.00 0.00 C ATOM 450 SG CYS A 31 43.023 32.218 -10.885 1.00 0.00 S ATOM 0 H CYS A 31 45.969 29.517 -9.572 1.00 0.00 H new ATOM 0 HA CYS A 31 44.762 30.012 -12.055 1.00 0.00 H new ATOM 0 HB2 CYS A 31 43.698 30.185 -9.819 1.00 0.00 H new ATOM 0 HB3 CYS A 31 44.762 31.513 -9.400 1.00 0.00 H new ATOM 0 HG CYS A 31 42.205 32.573 -9.939 1.00 0.00 H new ATOM 455 N LYS A 32 47.281 31.927 -11.463 1.00 0.00 N ATOM 456 CA LYS A 32 48.036 33.100 -11.847 1.00 0.00 C ATOM 457 C LYS A 32 48.614 32.943 -13.251 1.00 0.00 C ATOM 458 O LYS A 32 49.820 33.066 -13.461 1.00 0.00 O ATOM 459 CB LYS A 32 49.111 33.386 -10.804 1.00 0.00 C ATOM 460 CG LYS A 32 49.424 34.873 -10.907 1.00 0.00 C ATOM 461 CD LYS A 32 50.822 35.178 -10.380 1.00 0.00 C ATOM 462 CE LYS A 32 51.011 34.754 -8.921 1.00 0.00 C ATOM 463 NZ LYS A 32 50.039 35.407 -8.031 1.00 0.00 N ATOM 0 H LYS A 32 47.795 31.284 -10.861 1.00 0.00 H new ATOM 0 HA LYS A 32 47.369 33.962 -11.882 1.00 0.00 H new ATOM 0 HB2 LYS A 32 48.760 33.131 -9.804 1.00 0.00 H new ATOM 0 HB3 LYS A 32 50.003 32.787 -10.991 1.00 0.00 H new ATOM 0 HG2 LYS A 32 49.346 35.193 -11.946 1.00 0.00 H new ATOM 0 HG3 LYS A 32 48.687 35.443 -10.342 1.00 0.00 H new ATOM 0 HD2 LYS A 32 51.559 34.668 -11.000 1.00 0.00 H new ATOM 0 HD3 LYS A 32 51.015 36.247 -10.471 1.00 0.00 H new ATOM 0 HE2 LYS A 32 50.907 33.672 -8.841 1.00 0.00 H new ATOM 0 HE3 LYS A 32 52.022 35.002 -8.599 1.00 0.00 H new ATOM 0 HZ1 LYS A 32 50.273 35.188 -7.041 1.00 0.00 H new ATOM 0 HZ2 LYS A 32 50.073 36.436 -8.176 1.00 0.00 H new ATOM 0 HZ3 LYS A 32 49.083 35.059 -8.246 1.00 0.00 H new ATOM 477 N LEU A 33 47.727 32.698 -14.217 1.00 0.00 N ATOM 478 CA LEU A 33 48.067 32.703 -15.631 1.00 0.00 C ATOM 479 C LEU A 33 48.419 34.133 -16.027 1.00 0.00 C ATOM 480 O LEU A 33 49.525 34.396 -16.495 1.00 0.00 O ATOM 481 CB LEU A 33 46.894 32.185 -16.471 1.00 0.00 C ATOM 482 CG LEU A 33 46.778 30.655 -16.471 1.00 0.00 C ATOM 483 CD1 LEU A 33 46.426 30.095 -15.092 1.00 0.00 C ATOM 484 CD2 LEU A 33 45.689 30.243 -17.463 1.00 0.00 C ATOM 0 H LEU A 33 46.746 32.489 -14.033 1.00 0.00 H new ATOM 0 HA LEU A 33 48.916 32.044 -15.813 1.00 0.00 H new ATOM 0 HB2 LEU A 33 45.967 32.613 -16.091 1.00 0.00 H new ATOM 0 HB3 LEU A 33 47.009 32.534 -17.497 1.00 0.00 H new ATOM 0 HG LEU A 33 47.749 30.250 -16.755 1.00 0.00 H new ATOM 0 HD11 LEU A 33 46.356 29.009 -15.147 1.00 0.00 H new ATOM 0 HD12 LEU A 33 47.201 30.373 -14.378 1.00 0.00 H new ATOM 0 HD13 LEU A 33 45.469 30.504 -14.767 1.00 0.00 H new ATOM 0 HD21 LEU A 33 45.597 29.157 -17.472 1.00 0.00 H new ATOM 0 HD22 LEU A 33 44.739 30.685 -17.164 1.00 0.00 H new ATOM 0 HD23 LEU A 33 45.954 30.593 -18.461 1.00 0.00 H new ATOM 496 N ALA A 34 47.476 35.054 -15.799 1.00 0.00 N ATOM 497 CA ALA A 34 47.688 36.485 -15.930 1.00 0.00 C ATOM 498 C ALA A 34 47.047 37.182 -14.732 1.00 0.00 C ATOM 499 O ALA A 34 46.376 38.201 -14.885 1.00 0.00 O ATOM 500 CB ALA A 34 47.096 36.969 -17.254 1.00 0.00 C ATOM 0 H ALA A 34 46.527 34.812 -15.513 1.00 0.00 H new ATOM 0 HA ALA A 34 48.752 36.722 -15.940 1.00 0.00 H new ATOM 0 HB1 ALA A 34 47.255 38.043 -17.353 1.00 0.00 H new ATOM 0 HB2 ALA A 34 47.583 36.453 -18.081 1.00 0.00 H new ATOM 0 HB3 ALA A 34 46.027 36.757 -17.274 1.00 0.00 H new ATOM 506 N LYS A 35 47.249 36.604 -13.541 1.00 0.00 N ATOM 507 CA LYS A 35 46.656 37.040 -12.293 1.00 0.00 C ATOM 508 C LYS A 35 45.154 37.255 -12.450 1.00 0.00 C ATOM 509 O LYS A 35 44.651 38.361 -12.261 1.00 0.00 O ATOM 510 CB LYS A 35 47.398 38.277 -11.781 1.00 0.00 C ATOM 511 CG LYS A 35 47.054 38.583 -10.322 1.00 0.00 C ATOM 512 CD LYS A 35 47.590 37.496 -9.386 1.00 0.00 C ATOM 513 CE LYS A 35 47.190 37.770 -7.933 1.00 0.00 C ATOM 514 NZ LYS A 35 47.794 39.011 -7.420 1.00 0.00 N ATOM 0 H LYS A 35 47.854 35.791 -13.428 1.00 0.00 H new ATOM 0 HA LYS A 35 46.765 36.262 -11.537 1.00 0.00 H new ATOM 0 HB2 LYS A 35 48.473 38.121 -11.876 1.00 0.00 H new ATOM 0 HB3 LYS A 35 47.144 39.136 -12.402 1.00 0.00 H new ATOM 0 HG2 LYS A 35 47.475 39.548 -10.041 1.00 0.00 H new ATOM 0 HG3 LYS A 35 45.973 38.662 -10.210 1.00 0.00 H new ATOM 0 HD2 LYS A 35 47.205 36.524 -9.695 1.00 0.00 H new ATOM 0 HD3 LYS A 35 48.676 37.448 -9.464 1.00 0.00 H new ATOM 0 HE2 LYS A 35 46.104 37.839 -7.863 1.00 0.00 H new ATOM 0 HE3 LYS A 35 47.497 36.932 -7.308 1.00 0.00 H new ATOM 0 HZ1 LYS A 35 47.625 39.082 -6.396 1.00 0.00 H new ATOM 0 HZ2 LYS A 35 48.818 39.000 -7.602 1.00 0.00 H new ATOM 0 HZ3 LYS A 35 47.366 39.829 -7.899 1.00 0.00 H new ATOM 528 N THR A 36 44.440 36.176 -12.787 1.00 0.00 N ATOM 529 CA THR A 36 42.988 36.175 -12.826 1.00 0.00 C ATOM 530 C THR A 36 42.425 35.780 -11.457 1.00 0.00 C ATOM 531 O THR A 36 41.221 35.568 -11.328 1.00 0.00 O ATOM 532 CB THR A 36 42.494 35.262 -13.953 1.00 0.00 C ATOM 533 OG1 THR A 36 42.896 33.931 -13.719 1.00 0.00 O ATOM 534 CG2 THR A 36 43.047 35.726 -15.302 1.00 0.00 C ATOM 0 H THR A 36 44.860 35.282 -13.039 1.00 0.00 H new ATOM 0 HA THR A 36 42.623 37.179 -13.044 1.00 0.00 H new ATOM 0 HB THR A 36 41.405 35.312 -13.975 1.00 0.00 H new ATOM 0 HG1 THR A 36 42.679 33.681 -12.797 1.00 0.00 H new ATOM 0 HG21 THR A 36 42.685 35.066 -16.090 1.00 0.00 H new ATOM 0 HG22 THR A 36 42.714 36.745 -15.501 1.00 0.00 H new ATOM 0 HG23 THR A 36 44.136 35.699 -15.277 1.00 0.00 H new