USER MOD reduce.3.24.130724 H: found=0, std=0, add=247, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 248 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Single : A 5 GLN : amide:sc= -0.347 K(o=-0.35,f=-1.9) USER MOD Single : A 8 TYR OH : rot 180:sc= 0 USER MOD Single : A 10 SER OG : rot 180:sc= 0 USER MOD Single : A 14 TYR OH : rot 180:sc= 0 USER MOD Single : A 15 SER OG : rot 180:sc= 0 USER MOD Single : A 18 LYS NZ :NH3+ -169:sc= -0.785 (180deg=-0.982) USER MOD Single : A 19 LYS NZ :NH3+ 168:sc= -0.0359 (180deg=-0.246) USER MOD Single : A 23 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 25 THR OG1 : rot 87:sc= 2.33 USER MOD Single : A 27 LYS NZ :NH3+ -152:sc= 0.883 (180deg=0.24) USER MOD Single : A 29 THR OG1 : rot -170:sc= -0.0825 USER MOD Single : A 30 ASN : amide:sc= -3.33! C(o=-3.3!,f=-5.4!) USER MOD ----------------------------------------------------------------- ATOM 19 N VAL A 2 3.485 -4.658 8.801 1.00 1.00 N ATOM 20 CA VAL A 2 3.850 -3.210 8.864 1.00 1.00 C ATOM 21 C VAL A 2 5.313 -3.056 8.422 1.00 1.00 C ATOM 22 O VAL A 2 6.188 -3.676 8.990 1.00 1.00 O ATOM 23 CB VAL A 2 3.597 -2.740 10.342 1.00 1.00 C ATOM 24 CG1 VAL A 2 4.373 -3.598 11.375 1.00 1.00 C ATOM 25 CG2 VAL A 2 3.963 -1.255 10.558 1.00 1.00 C ATOM 0 HA VAL A 2 3.253 -2.588 8.197 1.00 1.00 H new ATOM 0 HB VAL A 2 2.527 -2.870 10.502 1.00 1.00 H new ATOM 0 HG11 VAL A 2 4.165 -3.233 12.381 1.00 1.00 H new ATOM 0 HG12 VAL A 2 4.058 -4.638 11.294 1.00 1.00 H new ATOM 0 HG13 VAL A 2 5.443 -3.526 11.177 1.00 1.00 H new ATOM 0 HG21 VAL A 2 3.770 -0.980 11.595 1.00 1.00 H new ATOM 0 HG22 VAL A 2 5.019 -1.104 10.333 1.00 1.00 H new ATOM 0 HG23 VAL A 2 3.359 -0.632 9.899 1.00 1.00 H new ATOM 35 N ILE A 3 5.530 -2.237 7.416 1.00 1.00 N ATOM 36 CA ILE A 3 6.935 -2.035 6.923 1.00 1.00 C ATOM 37 C ILE A 3 7.333 -0.581 6.674 1.00 1.00 C ATOM 38 O ILE A 3 6.522 0.321 6.597 1.00 1.00 O ATOM 39 CB ILE A 3 7.182 -2.834 5.581 1.00 1.00 C ATOM 40 CG1 ILE A 3 6.470 -2.198 4.348 1.00 1.00 C ATOM 41 CG2 ILE A 3 6.622 -4.238 5.763 1.00 1.00 C ATOM 42 CD1 ILE A 3 6.939 -2.874 3.039 1.00 1.00 C ATOM 0 H ILE A 3 4.810 -1.709 6.923 1.00 1.00 H new ATOM 0 HA ILE A 3 7.554 -2.407 7.739 1.00 1.00 H new ATOM 0 HB ILE A 3 8.255 -2.824 5.387 1.00 1.00 H new ATOM 0 HG12 ILE A 3 5.390 -2.303 4.451 1.00 1.00 H new ATOM 0 HG13 ILE A 3 6.684 -1.130 4.309 1.00 1.00 H new ATOM 0 HG21 ILE A 3 6.779 -4.813 4.851 1.00 1.00 H new ATOM 0 HG22 ILE A 3 7.131 -4.728 6.593 1.00 1.00 H new ATOM 0 HG23 ILE A 3 5.555 -4.179 5.976 1.00 1.00 H new ATOM 0 HD11 ILE A 3 6.431 -2.416 2.191 1.00 1.00 H new ATOM 0 HD12 ILE A 3 8.016 -2.746 2.929 1.00 1.00 H new ATOM 0 HD13 ILE A 3 6.702 -3.937 3.073 1.00 1.00 H new ATOM 54 N GLY A 4 8.630 -0.462 6.553 1.00 1.00 N ATOM 55 CA GLY A 4 9.297 0.833 6.303 1.00 1.00 C ATOM 56 C GLY A 4 8.705 1.544 5.090 1.00 1.00 C ATOM 57 O GLY A 4 8.408 2.715 5.195 1.00 1.00 O ATOM 0 H GLY A 4 9.274 -1.250 6.622 1.00 1.00 H new ATOM 0 HA2 GLY A 4 9.199 1.469 7.182 1.00 1.00 H new ATOM 0 HA3 GLY A 4 10.363 0.670 6.145 1.00 1.00 H new ATOM 61 N GLN A 5 8.562 0.804 4.007 1.00 1.00 N ATOM 62 CA GLN A 5 7.997 1.330 2.711 1.00 1.00 C ATOM 63 C GLN A 5 7.164 2.602 2.893 1.00 1.00 C ATOM 64 O GLN A 5 5.963 2.548 3.054 1.00 1.00 O ATOM 65 CB GLN A 5 7.142 0.222 2.043 1.00 1.00 C ATOM 66 CG GLN A 5 6.520 0.657 0.697 1.00 1.00 C ATOM 67 CD GLN A 5 7.589 1.042 -0.327 1.00 1.00 C ATOM 68 OE1 GLN A 5 8.271 2.038 -0.203 1.00 1.00 O ATOM 69 NE2 GLN A 5 7.763 0.275 -1.368 1.00 1.00 N ATOM 0 H GLN A 5 8.824 -0.181 3.968 1.00 1.00 H new ATOM 0 HA GLN A 5 8.838 1.601 2.073 1.00 1.00 H new ATOM 0 HB2 GLN A 5 7.764 -0.658 1.880 1.00 1.00 H new ATOM 0 HB3 GLN A 5 6.345 -0.073 2.725 1.00 1.00 H new ATOM 0 HG2 GLN A 5 5.912 -0.155 0.299 1.00 1.00 H new ATOM 0 HG3 GLN A 5 5.853 1.504 0.862 1.00 1.00 H new ATOM 0 HE21 GLN A 5 7.196 -0.565 -1.483 1.00 1.00 H new ATOM 0 HE22 GLN A 5 8.466 0.515 -2.067 1.00 1.00 H new ATOM 78 N ARG A 6 7.867 3.711 2.871 1.00 1.00 N ATOM 79 CA ARG A 6 7.231 5.050 3.033 1.00 1.00 C ATOM 80 C ARG A 6 5.897 5.155 2.290 1.00 1.00 C ATOM 81 O ARG A 6 5.729 4.560 1.245 1.00 1.00 O ATOM 82 CB ARG A 6 8.215 6.127 2.519 1.00 1.00 C ATOM 83 CG ARG A 6 8.527 5.923 1.014 1.00 1.00 C ATOM 84 CD ARG A 6 9.593 6.936 0.556 1.00 1.00 C ATOM 85 NE ARG A 6 10.850 6.681 1.321 1.00 1.00 N ATOM 86 CZ ARG A 6 11.941 6.338 0.692 1.00 1.00 C ATOM 87 NH1 ARG A 6 12.733 7.274 0.243 1.00 1.00 N ATOM 88 NH2 ARG A 6 12.204 5.069 0.535 1.00 1.00 N ATOM 0 H ARG A 6 8.879 3.740 2.744 1.00 1.00 H new ATOM 0 HA ARG A 6 7.013 5.202 4.090 1.00 1.00 H new ATOM 0 HB2 ARG A 6 7.788 7.118 2.674 1.00 1.00 H new ATOM 0 HB3 ARG A 6 9.140 6.084 3.095 1.00 1.00 H new ATOM 0 HG2 ARG A 6 8.881 4.907 0.842 1.00 1.00 H new ATOM 0 HG3 ARG A 6 7.618 6.048 0.425 1.00 1.00 H new ATOM 0 HD2 ARG A 6 9.774 6.837 -0.514 1.00 1.00 H new ATOM 0 HD3 ARG A 6 9.246 7.955 0.727 1.00 1.00 H new ATOM 0 HE ARG A 6 10.856 6.775 2.337 1.00 1.00 H new ATOM 0 HH11 ARG A 6 12.495 8.255 0.386 1.00 1.00 H new ATOM 0 HH12 ARG A 6 13.590 7.024 -0.251 1.00 1.00 H new ATOM 0 HH21 ARG A 6 11.562 4.366 0.901 1.00 1.00 H new ATOM 0 HH22 ARG A 6 13.052 4.780 0.046 1.00 1.00 H new ATOM 102 N CYS A 7 5.002 5.910 2.864 1.00 1.00 N ATOM 103 CA CYS A 7 3.667 6.091 2.243 1.00 1.00 C ATOM 104 C CYS A 7 3.441 7.495 1.685 1.00 1.00 C ATOM 105 O CYS A 7 4.007 8.470 2.141 1.00 1.00 O ATOM 106 CB CYS A 7 2.588 5.805 3.281 1.00 1.00 C ATOM 107 SG CYS A 7 0.932 6.381 2.831 1.00 1.00 S ATOM 0 H CYS A 7 5.142 6.411 3.741 1.00 1.00 H new ATOM 0 HA CYS A 7 3.617 5.396 1.405 1.00 1.00 H new ATOM 0 HB2 CYS A 7 2.548 4.730 3.457 1.00 1.00 H new ATOM 0 HB3 CYS A 7 2.877 6.272 4.223 1.00 1.00 H new ATOM 112 N TYR A 8 2.594 7.510 0.689 1.00 1.00 N ATOM 113 CA TYR A 8 2.193 8.750 -0.023 1.00 1.00 C ATOM 114 C TYR A 8 0.663 8.715 0.087 1.00 1.00 C ATOM 115 O TYR A 8 0.048 9.610 0.631 1.00 1.00 O ATOM 116 CB TYR A 8 2.677 8.613 -1.458 1.00 1.00 C ATOM 117 CG TYR A 8 2.728 9.967 -2.183 1.00 1.00 C ATOM 118 CD1 TYR A 8 1.602 10.758 -2.322 1.00 1.00 C ATOM 119 CD2 TYR A 8 3.924 10.413 -2.718 1.00 1.00 C ATOM 120 CE1 TYR A 8 1.671 11.968 -2.981 1.00 1.00 C ATOM 121 CE2 TYR A 8 3.991 11.624 -3.376 1.00 1.00 C ATOM 122 CZ TYR A 8 2.866 12.408 -3.513 1.00 1.00 C ATOM 123 OH TYR A 8 2.937 13.618 -4.173 1.00 1.00 O ATOM 0 H TYR A 8 2.145 6.668 0.327 1.00 1.00 H new ATOM 0 HA TYR A 8 2.597 9.686 0.364 1.00 1.00 H new ATOM 0 HB2 TYR A 8 3.669 8.162 -1.464 1.00 1.00 H new ATOM 0 HB3 TYR A 8 2.016 7.937 -2.000 1.00 1.00 H new ATOM 0 HD1 TYR A 8 0.660 10.425 -1.911 1.00 1.00 H new ATOM 0 HD2 TYR A 8 4.813 9.808 -2.620 1.00 1.00 H new ATOM 0 HE1 TYR A 8 0.784 12.575 -3.081 1.00 1.00 H new ATOM 0 HE2 TYR A 8 4.932 11.960 -3.787 1.00 1.00 H new ATOM 0 HH TYR A 8 3.855 13.769 -4.481 1.00 1.00 H new ATOM 133 N ARG A 9 0.123 7.644 -0.441 1.00 1.00 N ATOM 134 CA ARG A 9 -1.346 7.394 -0.434 1.00 1.00 C ATOM 135 C ARG A 9 -1.560 6.091 0.352 1.00 1.00 C ATOM 136 O ARG A 9 -0.619 5.334 0.512 1.00 1.00 O ATOM 137 CB ARG A 9 -1.890 7.177 -1.871 1.00 1.00 C ATOM 138 CG ARG A 9 -1.173 8.048 -2.927 1.00 1.00 C ATOM 139 CD ARG A 9 0.021 7.254 -3.485 1.00 1.00 C ATOM 140 NE ARG A 9 0.904 8.185 -4.247 1.00 1.00 N ATOM 141 CZ ARG A 9 1.249 7.906 -5.468 1.00 1.00 C ATOM 142 NH1 ARG A 9 2.247 7.090 -5.660 1.00 1.00 N ATOM 143 NH2 ARG A 9 0.592 8.450 -6.455 1.00 1.00 N ATOM 0 H ARG A 9 0.665 6.907 -0.893 1.00 1.00 H new ATOM 0 HA ARG A 9 -1.863 8.248 0.003 1.00 1.00 H new ATOM 0 HB2 ARG A 9 -1.781 6.126 -2.140 1.00 1.00 H new ATOM 0 HB3 ARG A 9 -2.957 7.401 -1.887 1.00 1.00 H new ATOM 0 HG2 ARG A 9 -1.861 8.312 -3.730 1.00 1.00 H new ATOM 0 HG3 ARG A 9 -0.831 8.981 -2.480 1.00 1.00 H new ATOM 0 HD2 ARG A 9 0.577 6.787 -2.672 1.00 1.00 H new ATOM 0 HD3 ARG A 9 -0.330 6.451 -4.133 1.00 1.00 H new ATOM 0 HE ARG A 9 1.238 9.043 -3.808 1.00 1.00 H new ATOM 0 HH11 ARG A 9 2.737 6.687 -4.861 1.00 1.00 H new ATOM 0 HH12 ARG A 9 2.538 6.854 -6.609 1.00 1.00 H new ATOM 0 HH21 ARG A 9 -0.182 9.086 -6.263 1.00 1.00 H new ATOM 0 HH22 ARG A 9 0.852 8.240 -7.418 1.00 1.00 H new ATOM 157 N SER A 10 -2.768 5.873 0.816 1.00 1.00 N ATOM 158 CA SER A 10 -3.104 4.632 1.601 1.00 1.00 C ATOM 159 C SER A 10 -2.284 3.389 1.209 1.00 1.00 C ATOM 160 O SER A 10 -1.630 2.820 2.064 1.00 1.00 O ATOM 161 CB SER A 10 -4.593 4.279 1.446 1.00 1.00 C ATOM 162 OG SER A 10 -5.280 5.366 2.050 1.00 1.00 O ATOM 0 H SER A 10 -3.552 6.512 0.683 1.00 1.00 H new ATOM 0 HA SER A 10 -2.854 4.882 2.632 1.00 1.00 H new ATOM 0 HB2 SER A 10 -4.868 4.169 0.397 1.00 1.00 H new ATOM 0 HB3 SER A 10 -4.831 3.336 1.938 1.00 1.00 H new ATOM 0 HG SER A 10 -6.247 5.216 1.990 1.00 1.00 H new ATOM 168 N PRO A 11 -2.327 2.991 -0.039 1.00 1.00 N ATOM 169 CA PRO A 11 -1.469 1.891 -0.541 1.00 1.00 C ATOM 170 C PRO A 11 0.011 2.264 -0.459 1.00 1.00 C ATOM 171 O PRO A 11 0.611 2.068 0.574 1.00 1.00 O ATOM 172 CB PRO A 11 -1.978 1.654 -1.972 1.00 1.00 C ATOM 173 CG PRO A 11 -2.442 3.069 -2.395 1.00 1.00 C ATOM 174 CD PRO A 11 -3.182 3.528 -1.145 1.00 1.00 C ATOM 0 HA PRO A 11 -1.533 0.978 0.050 1.00 1.00 H new ATOM 0 HB2 PRO A 11 -1.193 1.271 -2.625 1.00 1.00 H new ATOM 0 HB3 PRO A 11 -2.795 0.933 -1.999 1.00 1.00 H new ATOM 0 HG2 PRO A 11 -1.603 3.721 -2.638 1.00 1.00 H new ATOM 0 HG3 PRO A 11 -3.091 3.044 -3.271 1.00 1.00 H new ATOM 0 HD2 PRO A 11 -3.266 4.614 -1.100 1.00 1.00 H new ATOM 0 HD3 PRO A 11 -4.195 3.128 -1.104 1.00 1.00 H new ATOM 182 N ASP A 12 0.532 2.797 -1.540 1.00 1.00 N ATOM 183 CA ASP A 12 1.970 3.223 -1.670 1.00 1.00 C ATOM 184 C ASP A 12 2.873 2.225 -0.903 1.00 1.00 C ATOM 185 O ASP A 12 3.895 2.553 -0.331 1.00 1.00 O ATOM 186 CB ASP A 12 2.073 4.654 -1.097 1.00 1.00 C ATOM 187 CG ASP A 12 3.319 5.369 -1.659 1.00 1.00 C ATOM 188 OD1 ASP A 12 3.273 5.672 -2.841 1.00 1.00 O ATOM 189 OD2 ASP A 12 4.240 5.574 -0.889 1.00 1.00 O ATOM 0 H ASP A 12 -0.013 2.964 -2.386 1.00 1.00 H new ATOM 0 HA ASP A 12 2.303 3.224 -2.708 1.00 1.00 H new ATOM 0 HB2 ASP A 12 1.176 5.219 -1.350 1.00 1.00 H new ATOM 0 HB3 ASP A 12 2.128 4.614 -0.009 1.00 1.00 H new ATOM 194 N CYS A 13 2.385 1.017 -0.974 1.00 1.00 N ATOM 195 CA CYS A 13 2.979 -0.192 -0.354 1.00 1.00 C ATOM 196 C CYS A 13 2.308 -1.497 -0.843 1.00 1.00 C ATOM 197 O CYS A 13 2.921 -2.539 -0.730 1.00 1.00 O ATOM 198 CB CYS A 13 2.830 -0.108 1.142 1.00 1.00 C ATOM 199 SG CYS A 13 3.515 -1.496 2.080 1.00 1.00 S ATOM 0 H CYS A 13 1.525 0.812 -1.482 1.00 1.00 H new ATOM 0 HA CYS A 13 4.029 -0.223 -0.646 1.00 1.00 H new ATOM 0 HB2 CYS A 13 3.308 0.809 1.485 1.00 1.00 H new ATOM 0 HB3 CYS A 13 1.769 -0.022 1.378 1.00 1.00 H new ATOM 204 N TYR A 14 1.093 -1.427 -1.351 1.00 1.00 N ATOM 205 CA TYR A 14 0.353 -2.631 -1.856 1.00 1.00 C ATOM 206 C TYR A 14 1.282 -3.598 -2.584 1.00 1.00 C ATOM 207 O TYR A 14 1.389 -4.742 -2.197 1.00 1.00 O ATOM 208 CB TYR A 14 -0.751 -2.153 -2.818 1.00 1.00 C ATOM 209 CG TYR A 14 -2.080 -1.728 -2.133 1.00 1.00 C ATOM 210 CD1 TYR A 14 -2.220 -1.547 -0.769 1.00 1.00 C ATOM 211 CD2 TYR A 14 -3.182 -1.534 -2.944 1.00 1.00 C ATOM 212 CE1 TYR A 14 -3.439 -1.183 -0.241 1.00 1.00 C ATOM 213 CE2 TYR A 14 -4.397 -1.168 -2.411 1.00 1.00 C ATOM 214 CZ TYR A 14 -4.535 -0.991 -1.055 1.00 1.00 C ATOM 215 OH TYR A 14 -5.754 -0.626 -0.521 1.00 1.00 O ATOM 0 H TYR A 14 0.571 -0.555 -1.437 1.00 1.00 H new ATOM 0 HA TYR A 14 -0.075 -3.163 -1.006 1.00 1.00 H new ATOM 0 HB2 TYR A 14 -0.370 -1.309 -3.393 1.00 1.00 H new ATOM 0 HB3 TYR A 14 -0.965 -2.952 -3.528 1.00 1.00 H new ATOM 0 HD1 TYR A 14 -1.372 -1.691 -0.116 1.00 1.00 H new ATOM 0 HD2 TYR A 14 -3.088 -1.672 -4.011 1.00 1.00 H new ATOM 0 HE1 TYR A 14 -3.538 -1.046 0.826 1.00 1.00 H new ATOM 0 HE2 TYR A 14 -5.246 -1.019 -3.061 1.00 1.00 H new ATOM 0 HH TYR A 14 -6.412 -0.534 -1.241 1.00 1.00 H new ATOM 225 N SER A 15 1.911 -3.094 -3.609 1.00 1.00 N ATOM 226 CA SER A 15 2.867 -3.909 -4.425 1.00 1.00 C ATOM 227 C SER A 15 3.903 -4.635 -3.540 1.00 1.00 C ATOM 228 O SER A 15 4.247 -5.768 -3.809 1.00 1.00 O ATOM 229 CB SER A 15 3.578 -2.973 -5.417 1.00 1.00 C ATOM 230 OG SER A 15 4.398 -3.835 -6.191 1.00 1.00 O ATOM 0 H SER A 15 1.803 -2.130 -3.925 1.00 1.00 H new ATOM 0 HA SER A 15 2.309 -4.678 -4.958 1.00 1.00 H new ATOM 0 HB2 SER A 15 2.862 -2.439 -6.042 1.00 1.00 H new ATOM 0 HB3 SER A 15 4.172 -2.221 -4.898 1.00 1.00 H new ATOM 0 HG SER A 15 4.889 -3.309 -6.856 1.00 1.00 H new ATOM 236 N ALA A 16 4.373 -3.959 -2.521 1.00 1.00 N ATOM 237 CA ALA A 16 5.382 -4.563 -1.591 1.00 1.00 C ATOM 238 C ALA A 16 4.752 -5.670 -0.734 1.00 1.00 C ATOM 239 O ALA A 16 5.290 -6.757 -0.621 1.00 1.00 O ATOM 240 CB ALA A 16 5.954 -3.460 -0.682 1.00 1.00 C ATOM 0 H ALA A 16 4.099 -3.004 -2.290 1.00 1.00 H new ATOM 0 HA ALA A 16 6.180 -5.010 -2.184 1.00 1.00 H new ATOM 0 HB1 ALA A 16 6.689 -3.893 -0.003 1.00 1.00 H new ATOM 0 HB2 ALA A 16 6.432 -2.695 -1.294 1.00 1.00 H new ATOM 0 HB3 ALA A 16 5.147 -3.010 -0.104 1.00 1.00 H new ATOM 246 N CYS A 17 3.622 -5.357 -0.150 1.00 1.00 N ATOM 247 CA CYS A 17 2.923 -6.367 0.702 1.00 1.00 C ATOM 248 C CYS A 17 2.558 -7.553 -0.198 1.00 1.00 C ATOM 249 O CYS A 17 2.544 -8.682 0.236 1.00 1.00 O ATOM 250 CB CYS A 17 1.628 -5.790 1.321 1.00 1.00 C ATOM 251 SG CYS A 17 0.992 -6.715 2.744 1.00 1.00 S ATOM 0 H CYS A 17 3.156 -4.453 -0.225 1.00 1.00 H new ATOM 0 HA CYS A 17 3.580 -6.664 1.520 1.00 1.00 H new ATOM 0 HB2 CYS A 17 1.815 -4.761 1.628 1.00 1.00 H new ATOM 0 HB3 CYS A 17 0.857 -5.758 0.552 1.00 1.00 H new ATOM 256 N LYS A 18 2.270 -7.260 -1.444 1.00 1.00 N ATOM 257 CA LYS A 18 1.910 -8.322 -2.415 1.00 1.00 C ATOM 258 C LYS A 18 3.168 -9.183 -2.570 1.00 1.00 C ATOM 259 O LYS A 18 3.145 -10.385 -2.410 1.00 1.00 O ATOM 260 CB LYS A 18 1.526 -7.680 -3.757 1.00 1.00 C ATOM 261 CG LYS A 18 1.042 -8.780 -4.733 1.00 1.00 C ATOM 262 CD LYS A 18 0.664 -8.178 -6.106 1.00 1.00 C ATOM 263 CE LYS A 18 -0.587 -7.295 -6.000 1.00 1.00 C ATOM 264 NZ LYS A 18 -1.752 -8.101 -5.527 1.00 1.00 N ATOM 0 H LYS A 18 2.271 -6.315 -1.827 1.00 1.00 H new ATOM 0 HA LYS A 18 1.061 -8.919 -2.081 1.00 1.00 H new ATOM 0 HB2 LYS A 18 0.740 -6.940 -3.607 1.00 1.00 H new ATOM 0 HB3 LYS A 18 2.382 -7.154 -4.180 1.00 1.00 H new ATOM 0 HG2 LYS A 18 1.826 -9.526 -4.863 1.00 1.00 H new ATOM 0 HG3 LYS A 18 0.180 -9.294 -4.308 1.00 1.00 H new ATOM 0 HD2 LYS A 18 1.497 -7.588 -6.489 1.00 1.00 H new ATOM 0 HD3 LYS A 18 0.486 -8.981 -6.821 1.00 1.00 H new ATOM 0 HE2 LYS A 18 -0.402 -6.472 -5.310 1.00 1.00 H new ATOM 0 HE3 LYS A 18 -0.812 -6.853 -6.971 1.00 1.00 H new ATOM 0 HZ1 LYS A 18 -2.625 -7.547 -5.636 1.00 1.00 H new ATOM 0 HZ2 LYS A 18 -1.823 -8.973 -6.090 1.00 1.00 H new ATOM 0 HZ3 LYS A 18 -1.621 -8.346 -4.525 1.00 1.00 H new ATOM 278 N LYS A 19 4.241 -8.510 -2.887 1.00 1.00 N ATOM 279 CA LYS A 19 5.560 -9.173 -3.074 1.00 1.00 C ATOM 280 C LYS A 19 5.851 -10.077 -1.856 1.00 1.00 C ATOM 281 O LYS A 19 6.434 -11.135 -1.986 1.00 1.00 O ATOM 282 CB LYS A 19 6.610 -8.060 -3.232 1.00 1.00 C ATOM 283 CG LYS A 19 7.972 -8.682 -3.547 1.00 1.00 C ATOM 284 CD LYS A 19 9.043 -7.586 -3.792 1.00 1.00 C ATOM 285 CE LYS A 19 9.239 -6.689 -2.547 1.00 1.00 C ATOM 286 NZ LYS A 19 9.613 -7.507 -1.364 1.00 1.00 N ATOM 0 H LYS A 19 4.256 -7.500 -3.028 1.00 1.00 H new ATOM 0 HA LYS A 19 5.577 -9.809 -3.959 1.00 1.00 H new ATOM 0 HB2 LYS A 19 6.316 -7.379 -4.031 1.00 1.00 H new ATOM 0 HB3 LYS A 19 6.671 -7.471 -2.317 1.00 1.00 H new ATOM 0 HG2 LYS A 19 8.283 -9.321 -2.721 1.00 1.00 H new ATOM 0 HG3 LYS A 19 7.890 -9.318 -4.428 1.00 1.00 H new ATOM 0 HD2 LYS A 19 9.991 -8.056 -4.055 1.00 1.00 H new ATOM 0 HD3 LYS A 19 8.746 -6.970 -4.641 1.00 1.00 H new ATOM 0 HE2 LYS A 19 10.015 -5.949 -2.744 1.00 1.00 H new ATOM 0 HE3 LYS A 19 8.320 -6.140 -2.340 1.00 1.00 H new ATOM 0 HZ1 LYS A 19 9.936 -6.882 -0.598 1.00 1.00 H new ATOM 0 HZ2 LYS A 19 8.787 -8.050 -1.042 1.00 1.00 H new ATOM 0 HZ3 LYS A 19 10.378 -8.162 -1.623 1.00 1.00 H new ATOM 300 N LEU A 20 5.420 -9.609 -0.706 1.00 1.00 N ATOM 301 CA LEU A 20 5.617 -10.364 0.566 1.00 1.00 C ATOM 302 C LEU A 20 4.786 -11.662 0.592 1.00 1.00 C ATOM 303 O LEU A 20 5.333 -12.743 0.698 1.00 1.00 O ATOM 304 CB LEU A 20 5.194 -9.461 1.740 1.00 1.00 C ATOM 305 CG LEU A 20 5.643 -10.023 3.114 1.00 1.00 C ATOM 306 CD1 LEU A 20 7.184 -10.007 3.240 1.00 1.00 C ATOM 307 CD2 LEU A 20 5.035 -9.149 4.233 1.00 1.00 C ATOM 0 H LEU A 20 4.932 -8.720 -0.598 1.00 1.00 H new ATOM 0 HA LEU A 20 6.668 -10.642 0.648 1.00 1.00 H new ATOM 0 HB2 LEU A 20 5.619 -8.467 1.601 1.00 1.00 H new ATOM 0 HB3 LEU A 20 4.110 -9.347 1.734 1.00 1.00 H new ATOM 0 HG LEU A 20 5.299 -11.053 3.202 1.00 1.00 H new ATOM 0 HD11 LEU A 20 7.474 -10.406 4.212 1.00 1.00 H new ATOM 0 HD12 LEU A 20 7.620 -10.620 2.452 1.00 1.00 H new ATOM 0 HD13 LEU A 20 7.546 -8.983 3.145 1.00 1.00 H new ATOM 0 HD21 LEU A 20 5.344 -9.535 5.204 1.00 1.00 H new ATOM 0 HD22 LEU A 20 5.384 -8.122 4.123 1.00 1.00 H new ATOM 0 HD23 LEU A 20 3.948 -9.172 4.163 1.00 1.00 H new ATOM 319 N VAL A 21 3.488 -11.498 0.487 1.00 1.00 N ATOM 320 CA VAL A 21 2.538 -12.666 0.498 1.00 1.00 C ATOM 321 C VAL A 21 1.860 -12.903 -0.861 1.00 1.00 C ATOM 322 O VAL A 21 1.837 -14.023 -1.333 1.00 1.00 O ATOM 323 CB VAL A 21 1.466 -12.422 1.624 1.00 1.00 C ATOM 324 CG1 VAL A 21 0.683 -11.100 1.431 1.00 1.00 C ATOM 325 CG2 VAL A 21 0.463 -13.598 1.680 1.00 1.00 C ATOM 0 H VAL A 21 3.036 -10.589 0.392 1.00 1.00 H new ATOM 0 HA VAL A 21 3.110 -13.571 0.703 1.00 1.00 H new ATOM 0 HB VAL A 21 2.017 -12.350 2.561 1.00 1.00 H new ATOM 0 HG11 VAL A 21 -0.042 -10.985 2.237 1.00 1.00 H new ATOM 0 HG12 VAL A 21 1.378 -10.260 1.446 1.00 1.00 H new ATOM 0 HG13 VAL A 21 0.161 -11.123 0.474 1.00 1.00 H new ATOM 0 HG21 VAL A 21 -0.271 -13.413 2.464 1.00 1.00 H new ATOM 0 HG22 VAL A 21 -0.046 -13.688 0.720 1.00 1.00 H new ATOM 0 HG23 VAL A 21 0.998 -14.523 1.895 1.00 1.00 H new ATOM 335 N GLY A 22 1.331 -11.861 -1.451 1.00 1.00 N ATOM 336 CA GLY A 22 0.651 -11.959 -2.775 1.00 1.00 C ATOM 337 C GLY A 22 -0.692 -11.239 -2.823 1.00 1.00 C ATOM 338 O GLY A 22 -1.535 -11.577 -3.632 1.00 1.00 O ATOM 0 H GLY A 22 1.344 -10.920 -1.057 1.00 1.00 H new ATOM 0 HA2 GLY A 22 1.305 -11.544 -3.542 1.00 1.00 H new ATOM 0 HA3 GLY A 22 0.500 -13.010 -3.020 1.00 1.00 H new ATOM 342 N LYS A 23 -0.854 -10.270 -1.957 1.00 1.00 N ATOM 343 CA LYS A 23 -2.123 -9.478 -1.896 1.00 1.00 C ATOM 344 C LYS A 23 -1.789 -7.980 -1.820 1.00 1.00 C ATOM 345 O LYS A 23 -0.955 -7.591 -1.026 1.00 1.00 O ATOM 346 CB LYS A 23 -2.934 -9.877 -0.647 1.00 1.00 C ATOM 347 CG LYS A 23 -3.337 -11.379 -0.673 1.00 1.00 C ATOM 348 CD LYS A 23 -4.305 -11.717 -1.842 1.00 1.00 C ATOM 349 CE LYS A 23 -5.644 -10.967 -1.688 1.00 1.00 C ATOM 350 NZ LYS A 23 -6.574 -11.358 -2.783 1.00 1.00 N ATOM 0 H LYS A 23 -0.148 -9.989 -1.277 1.00 1.00 H new ATOM 0 HA LYS A 23 -2.712 -9.682 -2.790 1.00 1.00 H new ATOM 0 HB2 LYS A 23 -2.346 -9.674 0.248 1.00 1.00 H new ATOM 0 HB3 LYS A 23 -3.831 -9.261 -0.585 1.00 1.00 H new ATOM 0 HG2 LYS A 23 -2.439 -11.991 -0.761 1.00 1.00 H new ATOM 0 HG3 LYS A 23 -3.810 -11.641 0.273 1.00 1.00 H new ATOM 0 HD2 LYS A 23 -3.841 -11.449 -2.791 1.00 1.00 H new ATOM 0 HD3 LYS A 23 -4.487 -12.791 -1.868 1.00 1.00 H new ATOM 0 HE2 LYS A 23 -6.090 -11.197 -0.721 1.00 1.00 H new ATOM 0 HE3 LYS A 23 -5.473 -9.891 -1.712 1.00 1.00 H new ATOM 0 HZ1 LYS A 23 -7.474 -10.849 -2.673 1.00 1.00 H new ATOM 0 HZ2 LYS A 23 -6.150 -11.117 -3.701 1.00 1.00 H new ATOM 0 HZ3 LYS A 23 -6.749 -12.382 -2.741 1.00 1.00 H new ATOM 364 N ALA A 24 -2.441 -7.208 -2.658 1.00 1.00 N ATOM 365 CA ALA A 24 -2.249 -5.718 -2.711 1.00 1.00 C ATOM 366 C ALA A 24 -2.888 -5.071 -1.473 1.00 1.00 C ATOM 367 O ALA A 24 -3.874 -4.365 -1.556 1.00 1.00 O ATOM 368 CB ALA A 24 -2.899 -5.191 -4.008 1.00 1.00 C ATOM 0 H ALA A 24 -3.122 -7.560 -3.331 1.00 1.00 H new ATOM 0 HA ALA A 24 -1.188 -5.467 -2.712 1.00 1.00 H new ATOM 0 HB1 ALA A 24 -2.771 -4.110 -4.066 1.00 1.00 H new ATOM 0 HB2 ALA A 24 -2.424 -5.660 -4.870 1.00 1.00 H new ATOM 0 HB3 ALA A 24 -3.962 -5.431 -4.005 1.00 1.00 H new ATOM 374 N THR A 25 -2.289 -5.346 -0.351 1.00 1.00 N ATOM 375 CA THR A 25 -2.727 -4.846 0.951 1.00 1.00 C ATOM 376 C THR A 25 -1.707 -3.909 1.603 1.00 1.00 C ATOM 377 O THR A 25 -0.616 -3.710 1.107 1.00 1.00 O ATOM 378 CB THR A 25 -2.963 -6.085 1.788 1.00 1.00 C ATOM 379 OG1 THR A 25 -1.863 -6.955 1.549 1.00 1.00 O ATOM 380 CG2 THR A 25 -4.207 -6.868 1.351 1.00 1.00 C ATOM 0 H THR A 25 -1.460 -5.938 -0.298 1.00 1.00 H new ATOM 0 HA THR A 25 -3.626 -4.237 0.853 1.00 1.00 H new ATOM 0 HB THR A 25 -3.085 -5.772 2.825 1.00 1.00 H new ATOM 0 HG1 THR A 25 -1.133 -6.736 2.165 1.00 1.00 H new ATOM 0 HG21 THR A 25 -4.326 -7.746 1.986 1.00 1.00 H new ATOM 0 HG22 THR A 25 -5.088 -6.232 1.442 1.00 1.00 H new ATOM 0 HG23 THR A 25 -4.093 -7.184 0.314 1.00 1.00 H new ATOM 388 N GLY A 26 -2.125 -3.370 2.717 1.00 1.00 N ATOM 389 CA GLY A 26 -1.277 -2.434 3.506 1.00 1.00 C ATOM 390 C GLY A 26 -1.969 -1.101 3.723 1.00 1.00 C ATOM 391 O GLY A 26 -2.801 -0.683 2.941 1.00 1.00 O ATOM 0 H GLY A 26 -3.044 -3.546 3.122 1.00 1.00 H new ATOM 0 HA2 GLY A 26 -1.040 -2.883 4.471 1.00 1.00 H new ATOM 0 HA3 GLY A 26 -0.332 -2.274 2.988 1.00 1.00 H new ATOM 395 N LYS A 27 -1.584 -0.482 4.804 1.00 1.00 N ATOM 396 CA LYS A 27 -2.156 0.828 5.169 1.00 1.00 C ATOM 397 C LYS A 27 -1.013 1.830 5.294 1.00 1.00 C ATOM 398 O LYS A 27 0.141 1.491 5.203 1.00 1.00 O ATOM 399 CB LYS A 27 -2.908 0.699 6.510 1.00 1.00 C ATOM 400 CG LYS A 27 -4.019 -0.361 6.397 1.00 1.00 C ATOM 401 CD LYS A 27 -4.815 -0.462 7.727 1.00 1.00 C ATOM 402 CE LYS A 27 -3.931 -0.970 8.890 1.00 1.00 C ATOM 403 NZ LYS A 27 -3.390 -2.327 8.588 1.00 1.00 N ATOM 0 H LYS A 27 -0.886 -0.841 5.455 1.00 1.00 H new ATOM 0 HA LYS A 27 -2.859 1.168 4.408 1.00 1.00 H new ATOM 0 HB2 LYS A 27 -2.211 0.423 7.301 1.00 1.00 H new ATOM 0 HB3 LYS A 27 -3.340 1.661 6.787 1.00 1.00 H new ATOM 0 HG2 LYS A 27 -4.694 -0.102 5.581 1.00 1.00 H new ATOM 0 HG3 LYS A 27 -3.582 -1.329 6.154 1.00 1.00 H new ATOM 0 HD2 LYS A 27 -5.223 0.516 7.981 1.00 1.00 H new ATOM 0 HD3 LYS A 27 -5.662 -1.135 7.593 1.00 1.00 H new ATOM 0 HE2 LYS A 27 -3.109 -0.275 9.059 1.00 1.00 H new ATOM 0 HE3 LYS A 27 -4.515 -1.002 9.810 1.00 1.00 H new ATOM 0 HZ1 LYS A 27 -3.223 -2.840 9.477 1.00 1.00 H new ATOM 0 HZ2 LYS A 27 -4.075 -2.853 8.008 1.00 1.00 H new ATOM 0 HZ3 LYS A 27 -2.494 -2.236 8.068 1.00 1.00 H new ATOM 417 N CYS A 28 -1.420 3.049 5.509 1.00 1.00 N ATOM 418 CA CYS A 28 -0.473 4.188 5.661 1.00 1.00 C ATOM 419 C CYS A 28 -0.556 4.586 7.116 1.00 1.00 C ATOM 420 O CYS A 28 -1.537 5.130 7.584 1.00 1.00 O ATOM 421 CB CYS A 28 -0.938 5.277 4.771 1.00 1.00 C ATOM 422 SG CYS A 28 0.032 6.784 4.585 1.00 1.00 S ATOM 0 H CYS A 28 -2.403 3.311 5.588 1.00 1.00 H new ATOM 0 HA CYS A 28 0.556 3.949 5.394 1.00 1.00 H new ATOM 0 HB2 CYS A 28 -1.061 4.849 3.776 1.00 1.00 H new ATOM 0 HB3 CYS A 28 -1.929 5.573 5.115 1.00 1.00 H new ATOM 427 N THR A 29 0.509 4.273 7.769 1.00 1.00 N ATOM 428 CA THR A 29 0.610 4.581 9.232 1.00 1.00 C ATOM 429 C THR A 29 1.952 5.223 9.492 1.00 1.00 C ATOM 430 O THR A 29 2.963 4.650 9.149 1.00 1.00 O ATOM 431 CB THR A 29 0.488 3.288 10.006 1.00 1.00 C ATOM 432 OG1 THR A 29 -0.744 2.736 9.579 1.00 1.00 O ATOM 433 CG2 THR A 29 0.291 3.516 11.506 1.00 1.00 C ATOM 0 H THR A 29 1.326 3.815 7.365 1.00 1.00 H new ATOM 0 HA THR A 29 -0.182 5.261 9.545 1.00 1.00 H new ATOM 0 HB THR A 29 1.384 2.689 9.843 1.00 1.00 H new ATOM 0 HG1 THR A 29 -0.976 1.973 10.149 1.00 1.00 H new ATOM 0 HG21 THR A 29 0.209 2.554 12.013 1.00 1.00 H new ATOM 0 HG22 THR A 29 1.143 4.065 11.906 1.00 1.00 H new ATOM 0 HG23 THR A 29 -0.620 4.091 11.670 1.00 1.00 H new ATOM 441 N ASN A 30 1.895 6.372 10.109 1.00 1.00 N ATOM 442 CA ASN A 30 3.101 7.190 10.458 1.00 1.00 C ATOM 443 C ASN A 30 4.069 7.335 9.277 1.00 1.00 C ATOM 444 O ASN A 30 5.275 7.270 9.412 1.00 1.00 O ATOM 445 CB ASN A 30 3.814 6.533 11.667 1.00 1.00 C ATOM 446 CG ASN A 30 4.296 5.094 11.449 1.00 1.00 C ATOM 447 OD1 ASN A 30 5.223 4.837 10.710 1.00 1.00 O ATOM 448 ND2 ASN A 30 3.691 4.120 12.074 1.00 1.00 N ATOM 0 H ASN A 30 1.017 6.800 10.401 1.00 1.00 H new ATOM 0 HA ASN A 30 2.772 8.197 10.714 1.00 1.00 H new ATOM 0 HB2 ASN A 30 4.672 7.148 11.938 1.00 1.00 H new ATOM 0 HB3 ASN A 30 3.133 6.544 12.518 1.00 1.00 H new ATOM 0 HD21 ASN A 30 3.999 3.157 11.938 1.00 1.00 H new ATOM 0 HD22 ASN A 30 2.910 4.322 12.698 1.00 1.00 H new ATOM 455 N GLY A 31 3.463 7.543 8.139 1.00 1.00 N ATOM 456 CA GLY A 31 4.212 7.707 6.876 1.00 1.00 C ATOM 457 C GLY A 31 4.949 6.426 6.471 1.00 1.00 C ATOM 458 O GLY A 31 5.805 6.474 5.613 1.00 1.00 O ATOM 0 H GLY A 31 2.450 7.607 8.038 1.00 1.00 H new ATOM 0 HA2 GLY A 31 3.523 7.995 6.082 1.00 1.00 H new ATOM 0 HA3 GLY A 31 4.931 8.519 6.984 1.00 1.00 H new ATOM 462 N ARG A 32 4.601 5.337 7.104 1.00 1.00 N ATOM 463 CA ARG A 32 5.239 4.011 6.807 1.00 1.00 C ATOM 464 C ARG A 32 4.144 2.991 6.553 1.00 1.00 C ATOM 465 O ARG A 32 3.008 3.200 6.912 1.00 1.00 O ATOM 466 CB ARG A 32 6.057 3.518 8.001 1.00 1.00 C ATOM 467 CG ARG A 32 7.076 4.585 8.446 1.00 1.00 C ATOM 468 CD ARG A 32 8.062 4.883 7.334 1.00 1.00 C ATOM 469 NE ARG A 32 8.905 6.037 7.747 1.00 1.00 N ATOM 470 CZ ARG A 32 8.833 7.148 7.067 1.00 1.00 C ATOM 471 NH1 ARG A 32 7.860 7.980 7.332 1.00 1.00 N ATOM 472 NH2 ARG A 32 9.725 7.392 6.150 1.00 1.00 N ATOM 0 H ARG A 32 3.886 5.306 7.831 1.00 1.00 H new ATOM 0 HA ARG A 32 5.891 4.130 5.942 1.00 1.00 H new ATOM 0 HB2 ARG A 32 5.391 3.278 8.829 1.00 1.00 H new ATOM 0 HB3 ARG A 32 6.579 2.599 7.735 1.00 1.00 H new ATOM 0 HG2 ARG A 32 6.553 5.498 8.729 1.00 1.00 H new ATOM 0 HG3 ARG A 32 7.611 4.237 9.330 1.00 1.00 H new ATOM 0 HD2 ARG A 32 8.685 4.011 7.136 1.00 1.00 H new ATOM 0 HD3 ARG A 32 7.532 5.113 6.410 1.00 1.00 H new ATOM 0 HE ARG A 32 9.530 5.961 8.550 1.00 1.00 H new ATOM 0 HH11 ARG A 32 7.179 7.754 8.057 1.00 1.00 H new ATOM 0 HH12 ARG A 32 7.782 8.855 6.814 1.00 1.00 H new ATOM 0 HH21 ARG A 32 10.469 6.718 5.970 1.00 1.00 H new ATOM 0 HH22 ARG A 32 9.679 8.257 5.612 1.00 1.00 H new ATOM 486 N CYS A 33 4.510 1.902 5.933 1.00 1.00 N ATOM 487 CA CYS A 33 3.481 0.864 5.656 1.00 1.00 C ATOM 488 C CYS A 33 3.041 0.105 6.896 1.00 1.00 C ATOM 489 O CYS A 33 3.833 -0.160 7.774 1.00 1.00 O ATOM 490 CB CYS A 33 3.992 -0.187 4.704 1.00 1.00 C ATOM 491 SG CYS A 33 2.782 -1.289 3.948 1.00 1.00 S ATOM 0 H CYS A 33 5.455 1.690 5.613 1.00 1.00 H new ATOM 0 HA CYS A 33 2.646 1.426 5.238 1.00 1.00 H new ATOM 0 HB2 CYS A 33 4.532 0.319 3.903 1.00 1.00 H new ATOM 0 HB3 CYS A 33 4.717 -0.801 5.239 1.00 1.00 H new ATOM 496 N ASP A 34 1.777 -0.196 6.892 1.00 1.00 N ATOM 497 CA ASP A 34 1.138 -0.955 7.999 1.00 1.00 C ATOM 498 C ASP A 34 0.265 -2.036 7.342 1.00 1.00 C ATOM 499 O ASP A 34 -0.910 -1.828 7.157 1.00 1.00 O ATOM 500 CB ASP A 34 0.327 0.019 8.827 1.00 1.00 C ATOM 501 CG ASP A 34 -0.146 -0.621 10.140 1.00 1.00 C ATOM 502 OD1 ASP A 34 -0.912 -1.568 10.055 1.00 1.00 O ATOM 503 OD2 ASP A 34 0.276 -0.123 11.167 1.00 1.00 O ATOM 0 H ASP A 34 1.138 0.062 6.140 1.00 1.00 H new ATOM 0 HA ASP A 34 1.855 -1.435 8.665 1.00 1.00 H new ATOM 0 HB2 ASP A 34 0.928 0.901 9.046 1.00 1.00 H new ATOM 0 HB3 ASP A 34 -0.536 0.356 8.253 1.00 1.00 H new ATOM 508 N CYS A 35 0.863 -3.157 6.997 1.00 1.00 N ATOM 509 CA CYS A 35 0.073 -4.257 6.345 1.00 1.00 C ATOM 510 C CYS A 35 0.034 -5.505 7.253 1.00 1.00 C ATOM 511 O CYS A 35 0.049 -6.605 6.728 1.00 1.00 O ATOM 512 CB CYS A 35 0.745 -4.554 4.957 1.00 1.00 C ATOM 513 SG CYS A 35 -0.236 -5.463 3.741 1.00 1.00 S ATOM 514 OXT CYS A 35 -0.013 -5.277 8.452 1.00 1.00 O ATOM 0 H CYS A 35 1.853 -3.357 7.137 1.00 1.00 H new ATOM 0 HA CYS A 35 -0.964 -3.960 6.191 1.00 1.00 H new ATOM 0 HB2 CYS A 35 1.036 -3.602 4.512 1.00 1.00 H new ATOM 0 HB3 CYS A 35 1.662 -5.115 5.139 1.00 1.00 H new