USER MOD reduce.3.24.130724 H: found=0, std=0, add=206, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 206 hydrogens (14 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 NoAdj-H: A 10 HYP H : A 10 HYP N : A 9 CYS C :(H bumps) USER MOD NoAdj-H: A 11 HYP H : A 11 HYP N : A 10 HYP C :(H bumps) USER MOD Single : A 1 SER N :NH3+ 149:sc= 0.0342 (180deg=0) USER MOD Single : A 1 SER OG : rot 180:sc= 0.0128 USER MOD Single : A 3 SER OG : rot -170:sc= -0.341 USER MOD Single : A 7 SER OG : rot 93:sc= 0.338 USER MOD Single : A 10 HYP OD1 : rot 180:sc= -0.17 USER MOD Single : A 11 HYP OD1 : rot 180:sc= 0 USER MOD Single : A 15 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 18 MET CE :methyl -170:sc= -0.018 (180deg=-0.231) USER MOD Single : A 20 SER OG : rot -134:sc= -3.6! USER MOD Single : A 23 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 26 SER OG : rot 180:sc= 0.217 USER MOD Single : A 28 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N SER A 1 -12.153 3.712 18.960 1.00 0.00 N ATOM 2 CA SER A 1 -11.678 3.314 17.603 1.00 0.00 C ATOM 3 C SER A 1 -10.847 2.029 17.705 1.00 0.00 C ATOM 4 O SER A 1 -10.118 1.834 18.657 1.00 0.00 O ATOM 5 CB SER A 1 -10.809 4.430 17.000 1.00 0.00 C ATOM 6 OG SER A 1 -11.700 5.530 16.879 1.00 0.00 O ATOM 0 H1 SER A 1 -12.234 4.748 19.010 1.00 0.00 H new ATOM 0 H2 SER A 1 -13.083 3.283 19.142 1.00 0.00 H new ATOM 0 H3 SER A 1 -11.474 3.383 19.676 1.00 0.00 H new ATOM 0 HA SER A 1 -12.543 3.144 16.962 1.00 0.00 H new ATOM 0 HB2 SER A 1 -9.963 4.670 17.644 1.00 0.00 H new ATOM 0 HB3 SER A 1 -10.400 4.139 16.032 1.00 0.00 H new ATOM 0 HG SER A 1 -11.223 6.297 16.499 1.00 0.00 H new ATOM 14 N CYS A 2 -10.991 1.194 16.706 1.00 0.00 N ATOM 15 CA CYS A 2 -10.246 -0.104 16.661 1.00 0.00 C ATOM 16 C CYS A 2 -10.143 -0.608 15.216 1.00 0.00 C ATOM 17 O CYS A 2 -10.885 -0.180 14.351 1.00 0.00 O ATOM 18 CB CYS A 2 -10.992 -1.138 17.515 1.00 0.00 C ATOM 19 SG CYS A 2 -12.671 -1.579 17.001 1.00 0.00 S ATOM 0 H CYS A 2 -11.603 1.359 15.907 1.00 0.00 H new ATOM 0 HA CYS A 2 -9.239 0.045 17.052 1.00 0.00 H new ATOM 0 HB2 CYS A 2 -10.396 -2.050 17.539 1.00 0.00 H new ATOM 0 HB3 CYS A 2 -11.039 -0.761 18.537 1.00 0.00 H new ATOM 24 N SER A 3 -9.220 -1.510 15.006 1.00 0.00 N ATOM 25 CA SER A 3 -8.994 -2.097 13.656 1.00 0.00 C ATOM 26 C SER A 3 -9.988 -3.261 13.449 1.00 0.00 C ATOM 27 O SER A 3 -9.798 -4.351 13.951 1.00 0.00 O ATOM 28 CB SER A 3 -7.508 -2.558 13.612 1.00 0.00 C ATOM 29 OG SER A 3 -6.813 -1.477 13.006 1.00 0.00 O ATOM 0 H SER A 3 -8.601 -1.871 15.732 1.00 0.00 H new ATOM 0 HA SER A 3 -9.167 -1.386 12.849 1.00 0.00 H new ATOM 0 HB2 SER A 3 -7.127 -2.763 14.613 1.00 0.00 H new ATOM 0 HB3 SER A 3 -7.395 -3.475 13.034 1.00 0.00 H new ATOM 0 HG SER A 3 -5.896 -1.753 12.799 1.00 0.00 H new ATOM 35 N GLY A 4 -11.043 -3.001 12.719 1.00 0.00 N ATOM 36 CA GLY A 4 -12.064 -4.052 12.455 1.00 0.00 C ATOM 37 C GLY A 4 -11.532 -4.997 11.369 1.00 0.00 C ATOM 38 O GLY A 4 -10.435 -4.813 10.884 1.00 0.00 O ATOM 0 H GLY A 4 -11.240 -2.096 12.292 1.00 0.00 H new ATOM 0 HA2 GLY A 4 -12.278 -4.608 13.368 1.00 0.00 H new ATOM 0 HA3 GLY A 4 -13.000 -3.596 12.133 1.00 0.00 H new ATOM 42 N ARG A 5 -12.315 -5.981 11.007 1.00 0.00 N ATOM 43 CA ARG A 5 -11.889 -6.962 9.959 1.00 0.00 C ATOM 44 C ARG A 5 -11.137 -6.356 8.764 1.00 0.00 C ATOM 45 O ARG A 5 -11.623 -5.452 8.112 1.00 0.00 O ATOM 46 CB ARG A 5 -13.151 -7.717 9.460 1.00 0.00 C ATOM 47 CG ARG A 5 -13.320 -8.991 10.313 1.00 0.00 C ATOM 48 CD ARG A 5 -14.463 -9.864 9.785 1.00 0.00 C ATOM 49 NE ARG A 5 -14.270 -11.234 10.362 1.00 0.00 N ATOM 50 CZ ARG A 5 -14.046 -12.300 9.637 1.00 0.00 C ATOM 51 NH1 ARG A 5 -13.976 -12.255 8.333 1.00 0.00 N ATOM 52 NH2 ARG A 5 -13.895 -13.413 10.294 1.00 0.00 N ATOM 0 H ARG A 5 -13.242 -6.150 11.397 1.00 0.00 H new ATOM 0 HA ARG A 5 -11.169 -7.630 10.432 1.00 0.00 H new ATOM 0 HB2 ARG A 5 -14.033 -7.082 9.547 1.00 0.00 H new ATOM 0 HB3 ARG A 5 -13.047 -7.976 8.406 1.00 0.00 H new ATOM 0 HG2 ARG A 5 -12.391 -9.561 10.308 1.00 0.00 H new ATOM 0 HG3 ARG A 5 -13.518 -8.715 11.349 1.00 0.00 H new ATOM 0 HD2 ARG A 5 -15.429 -9.454 10.079 1.00 0.00 H new ATOM 0 HD3 ARG A 5 -14.450 -9.899 8.696 1.00 0.00 H new ATOM 0 HE ARG A 5 -14.316 -11.341 11.375 1.00 0.00 H new ATOM 0 HH11 ARG A 5 -14.098 -11.367 7.846 1.00 0.00 H new ATOM 0 HH12 ARG A 5 -13.800 -13.108 7.802 1.00 0.00 H new ATOM 0 HH21 ARG A 5 -13.954 -13.416 11.312 1.00 0.00 H new ATOM 0 HH22 ARG A 5 -13.718 -14.282 9.791 1.00 0.00 H new ATOM 66 N ASP A 6 -9.962 -6.910 8.566 1.00 0.00 N ATOM 67 CA ASP A 6 -8.996 -6.538 7.470 1.00 0.00 C ATOM 68 C ASP A 6 -7.987 -5.428 7.830 1.00 0.00 C ATOM 69 O ASP A 6 -7.079 -5.165 7.064 1.00 0.00 O ATOM 70 CB ASP A 6 -9.785 -6.086 6.198 1.00 0.00 C ATOM 71 CG ASP A 6 -8.980 -6.407 4.928 1.00 0.00 C ATOM 72 OD1 ASP A 6 -9.163 -7.511 4.440 1.00 0.00 O ATOM 73 OD2 ASP A 6 -8.233 -5.535 4.516 1.00 0.00 O ATOM 0 H ASP A 6 -9.609 -7.658 9.163 1.00 0.00 H new ATOM 0 HA ASP A 6 -8.413 -7.442 7.296 1.00 0.00 H new ATOM 0 HB2 ASP A 6 -10.750 -6.591 6.162 1.00 0.00 H new ATOM 0 HB3 ASP A 6 -9.987 -5.016 6.248 1.00 0.00 H new ATOM 78 N SER A 7 -8.152 -4.809 8.971 1.00 0.00 N ATOM 79 CA SER A 7 -7.216 -3.711 9.398 1.00 0.00 C ATOM 80 C SER A 7 -5.881 -4.216 9.983 1.00 0.00 C ATOM 81 O SER A 7 -5.795 -5.333 10.449 1.00 0.00 O ATOM 82 CB SER A 7 -7.958 -2.865 10.428 1.00 0.00 C ATOM 83 OG SER A 7 -9.125 -2.434 9.747 1.00 0.00 O ATOM 0 H SER A 7 -8.899 -5.015 9.634 1.00 0.00 H new ATOM 0 HA SER A 7 -6.938 -3.135 8.515 1.00 0.00 H new ATOM 0 HB2 SER A 7 -8.207 -3.446 11.316 1.00 0.00 H new ATOM 0 HB3 SER A 7 -7.354 -2.020 10.759 1.00 0.00 H new ATOM 0 HG SER A 7 -9.855 -3.065 9.917 1.00 0.00 H new ATOM 89 N ARG A 8 -4.882 -3.359 9.932 1.00 0.00 N ATOM 90 CA ARG A 8 -3.515 -3.691 10.456 1.00 0.00 C ATOM 91 C ARG A 8 -3.535 -4.050 11.952 1.00 0.00 C ATOM 92 O ARG A 8 -4.109 -3.338 12.754 1.00 0.00 O ATOM 93 CB ARG A 8 -2.582 -2.474 10.198 1.00 0.00 C ATOM 94 CG ARG A 8 -3.055 -1.198 10.954 1.00 0.00 C ATOM 95 CD ARG A 8 -2.265 -1.028 12.273 1.00 0.00 C ATOM 96 NE ARG A 8 -1.456 0.229 12.191 1.00 0.00 N ATOM 97 CZ ARG A 8 -0.481 0.475 13.031 1.00 0.00 C ATOM 98 NH1 ARG A 8 -0.178 -0.380 13.973 1.00 0.00 N ATOM 99 NH2 ARG A 8 0.178 1.592 12.902 1.00 0.00 N ATOM 0 H ARG A 8 -4.961 -2.421 9.539 1.00 0.00 H new ATOM 0 HA ARG A 8 -3.145 -4.573 9.933 1.00 0.00 H new ATOM 0 HB2 ARG A 8 -1.568 -2.724 10.510 1.00 0.00 H new ATOM 0 HB3 ARG A 8 -2.545 -2.267 9.128 1.00 0.00 H new ATOM 0 HG2 ARG A 8 -2.914 -0.321 10.323 1.00 0.00 H new ATOM 0 HG3 ARG A 8 -4.121 -1.269 11.168 1.00 0.00 H new ATOM 0 HD2 ARG A 8 -2.950 -0.982 13.120 1.00 0.00 H new ATOM 0 HD3 ARG A 8 -1.613 -1.886 12.436 1.00 0.00 H new ATOM 0 HE ARG A 8 -1.669 0.911 11.463 1.00 0.00 H new ATOM 0 HH11 ARG A 8 -0.703 -1.250 14.060 1.00 0.00 H new ATOM 0 HH12 ARG A 8 0.583 -0.177 14.621 1.00 0.00 H new ATOM 0 HH21 ARG A 8 -0.070 2.248 12.161 1.00 0.00 H new ATOM 0 HH22 ARG A 8 0.942 1.810 13.542 1.00 0.00 H new ATOM 113 N CYS A 9 -2.908 -5.158 12.272 1.00 0.00 N ATOM 114 CA CYS A 9 -2.840 -5.653 13.678 1.00 0.00 C ATOM 115 C CYS A 9 -1.693 -6.670 13.882 1.00 0.00 C ATOM 116 O CYS A 9 -0.997 -6.981 12.932 1.00 0.00 O ATOM 117 CB CYS A 9 -4.144 -6.303 13.930 1.00 0.00 C ATOM 118 SG CYS A 9 -4.842 -7.111 12.469 1.00 0.00 S ATOM 0 H CYS A 9 -2.429 -5.753 11.596 1.00 0.00 H new ATOM 0 HA CYS A 9 -2.640 -4.831 14.365 1.00 0.00 H new ATOM 0 HB2 CYS A 9 -4.026 -7.042 14.722 1.00 0.00 H new ATOM 0 HB3 CYS A 9 -4.849 -5.556 14.294 1.00 0.00 H new HETATM 123 N HYP A 10 -1.507 -7.163 15.094 1.00 0.00 N HETATM 124 CA HYP A 10 -2.165 -6.754 16.382 1.00 0.00 C HETATM 125 C HYP A 10 -1.202 -5.818 17.173 1.00 0.00 C HETATM 126 O HYP A 10 -0.154 -5.496 16.648 1.00 0.00 O HETATM 127 CB HYP A 10 -2.411 -8.059 17.086 1.00 0.00 C HETATM 128 CG HYP A 10 -1.335 -9.042 16.496 1.00 0.00 C HETATM 129 CD HYP A 10 -0.607 -8.315 15.339 1.00 0.00 C HETATM 130 OD1 HYP A 10 -2.084 -10.081 15.878 1.00 0.00 O HETATM 0 HD23 HYP A 10 -0.504 -8.949 14.458 1.00 0.00 H new HETATM 0 HD22 HYP A 10 0.396 -7.997 15.622 1.00 0.00 H new HETATM 0 HG HYP A 10 -0.635 -9.386 17.258 1.00 0.00 H new HETATM 0 HD1 HYP A 10 -1.471 -10.736 15.483 1.00 0.00 H new HETATM 0 HB3 HYP A 10 -2.301 -7.953 18.165 1.00 0.00 H new HETATM 0 HB2 HYP A 10 -3.422 -8.423 16.903 1.00 0.00 H new HETATM 0 HA HYP A 10 -3.092 -6.193 16.258 1.00 0.00 H new HETATM 138 N HYP A 11 -1.538 -5.394 18.382 1.00 0.00 N HETATM 139 CA HYP A 11 -2.808 -5.634 19.144 1.00 0.00 C HETATM 140 C HYP A 11 -3.715 -4.421 18.883 1.00 0.00 C HETATM 141 O HYP A 11 -4.244 -3.807 19.790 1.00 0.00 O HETATM 142 CB HYP A 11 -2.360 -5.755 20.598 1.00 0.00 C HETATM 143 CG HYP A 11 -0.989 -5.012 20.650 1.00 0.00 C HETATM 144 CD HYP A 11 -0.610 -4.585 19.213 1.00 0.00 C HETATM 145 OD1 HYP A 11 -0.036 -6.006 21.003 1.00 0.00 O HETATM 0 HD23 HYP A 11 0.433 -4.804 18.986 1.00 0.00 H new HETATM 0 HD22 HYP A 11 -0.752 -3.516 19.056 1.00 0.00 H new HETATM 0 HG HYP A 11 -1.024 -4.159 21.328 1.00 0.00 H new HETATM 0 HD1 HYP A 11 0.855 -5.602 21.052 1.00 0.00 H new HETATM 0 HB3 HYP A 11 -3.083 -5.300 21.275 1.00 0.00 H new HETATM 0 HB2 HYP A 11 -2.257 -6.799 20.896 1.00 0.00 H new HETATM 0 HA HYP A 11 -3.371 -6.524 18.863 1.00 0.00 H new ATOM 153 N VAL A 12 -3.858 -4.129 17.622 1.00 0.00 N ATOM 154 CA VAL A 12 -4.696 -2.975 17.181 1.00 0.00 C ATOM 155 C VAL A 12 -6.160 -3.319 16.924 1.00 0.00 C ATOM 156 O VAL A 12 -7.033 -2.493 17.115 1.00 0.00 O ATOM 157 CB VAL A 12 -4.112 -2.380 15.884 1.00 0.00 C ATOM 158 CG1 VAL A 12 -4.703 -0.968 15.640 1.00 0.00 C ATOM 159 CG2 VAL A 12 -2.573 -2.271 15.982 1.00 0.00 C ATOM 0 H VAL A 12 -3.422 -4.650 16.862 1.00 0.00 H new ATOM 0 HA VAL A 12 -4.673 -2.266 18.008 1.00 0.00 H new ATOM 0 HB VAL A 12 -4.373 -3.040 15.056 1.00 0.00 H new ATOM 0 HG11 VAL A 12 -4.287 -0.553 14.722 1.00 0.00 H new ATOM 0 HG12 VAL A 12 -5.787 -1.038 15.547 1.00 0.00 H new ATOM 0 HG13 VAL A 12 -4.452 -0.319 16.479 1.00 0.00 H new ATOM 0 HG21 VAL A 12 -2.179 -1.849 15.058 1.00 0.00 H new ATOM 0 HG22 VAL A 12 -2.307 -1.625 16.818 1.00 0.00 H new ATOM 0 HG23 VAL A 12 -2.147 -3.262 16.139 1.00 0.00 H new ATOM 169 N CYS A 13 -6.394 -4.528 16.490 1.00 0.00 N ATOM 170 CA CYS A 13 -7.794 -4.937 16.205 1.00 0.00 C ATOM 171 C CYS A 13 -8.814 -4.825 17.329 1.00 0.00 C ATOM 172 O CYS A 13 -8.504 -4.732 18.501 1.00 0.00 O ATOM 173 CB CYS A 13 -7.794 -6.364 15.713 1.00 0.00 C ATOM 174 SG CYS A 13 -6.909 -6.673 14.173 1.00 0.00 S ATOM 0 H CYS A 13 -5.684 -5.241 16.323 1.00 0.00 H new ATOM 0 HA CYS A 13 -8.126 -4.208 15.466 1.00 0.00 H new ATOM 0 HB2 CYS A 13 -7.361 -6.995 16.490 1.00 0.00 H new ATOM 0 HB3 CYS A 13 -8.828 -6.682 15.584 1.00 0.00 H new ATOM 179 N CYS A 14 -10.027 -4.845 16.850 1.00 0.00 N ATOM 180 CA CYS A 14 -11.244 -4.753 17.692 1.00 0.00 C ATOM 181 C CYS A 14 -11.403 -5.994 18.575 1.00 0.00 C ATOM 182 O CYS A 14 -10.699 -6.972 18.405 1.00 0.00 O ATOM 183 CB CYS A 14 -12.424 -4.575 16.735 1.00 0.00 C ATOM 184 SG CYS A 14 -12.395 -3.094 15.695 1.00 0.00 S ATOM 0 H CYS A 14 -10.228 -4.926 15.853 1.00 0.00 H new ATOM 0 HA CYS A 14 -11.183 -3.910 18.380 1.00 0.00 H new ATOM 0 HB2 CYS A 14 -12.473 -5.449 16.085 1.00 0.00 H new ATOM 0 HB3 CYS A 14 -13.342 -4.563 17.322 1.00 0.00 H new ATOM 189 N MET A 15 -12.329 -5.906 19.494 1.00 0.00 N ATOM 190 CA MET A 15 -12.593 -7.039 20.427 1.00 0.00 C ATOM 191 C MET A 15 -13.189 -8.231 19.662 1.00 0.00 C ATOM 192 O MET A 15 -14.344 -8.223 19.283 1.00 0.00 O ATOM 193 CB MET A 15 -13.565 -6.546 21.533 1.00 0.00 C ATOM 194 CG MET A 15 -13.229 -7.244 22.864 1.00 0.00 C ATOM 195 SD MET A 15 -14.178 -6.747 24.324 1.00 0.00 S ATOM 196 CE MET A 15 -15.541 -7.927 24.163 1.00 0.00 C ATOM 0 H MET A 15 -12.920 -5.087 19.639 1.00 0.00 H new ATOM 0 HA MET A 15 -11.662 -7.374 20.884 1.00 0.00 H new ATOM 0 HB2 MET A 15 -13.484 -5.465 21.647 1.00 0.00 H new ATOM 0 HB3 MET A 15 -14.595 -6.760 21.248 1.00 0.00 H new ATOM 0 HG2 MET A 15 -13.361 -8.317 22.725 1.00 0.00 H new ATOM 0 HG3 MET A 15 -12.173 -7.077 23.075 1.00 0.00 H new ATOM 0 HE1 MET A 15 -16.247 -7.782 24.981 1.00 0.00 H new ATOM 0 HE2 MET A 15 -16.050 -7.768 23.212 1.00 0.00 H new ATOM 0 HE3 MET A 15 -15.149 -8.943 24.199 1.00 0.00 H new ATOM 206 N GLY A 16 -12.353 -9.218 19.467 1.00 0.00 N ATOM 207 CA GLY A 16 -12.753 -10.461 18.742 1.00 0.00 C ATOM 208 C GLY A 16 -11.844 -10.664 17.528 1.00 0.00 C ATOM 209 O GLY A 16 -11.798 -11.742 16.977 1.00 0.00 O ATOM 0 H GLY A 16 -11.385 -9.213 19.789 1.00 0.00 H new ATOM 0 HA2 GLY A 16 -12.684 -11.321 19.408 1.00 0.00 H new ATOM 0 HA3 GLY A 16 -13.793 -10.389 18.422 1.00 0.00 H new ATOM 213 N LEU A 17 -11.148 -9.622 17.145 1.00 0.00 N ATOM 214 CA LEU A 17 -10.218 -9.665 15.979 1.00 0.00 C ATOM 215 C LEU A 17 -8.740 -9.671 16.418 1.00 0.00 C ATOM 216 O LEU A 17 -8.386 -9.062 17.408 1.00 0.00 O ATOM 217 CB LEU A 17 -10.493 -8.433 15.122 1.00 0.00 C ATOM 218 CG LEU A 17 -11.758 -8.583 14.259 1.00 0.00 C ATOM 219 CD1 LEU A 17 -12.175 -7.191 13.752 1.00 0.00 C ATOM 220 CD2 LEU A 17 -11.443 -9.455 13.040 1.00 0.00 C ATOM 0 H LEU A 17 -11.190 -8.715 17.610 1.00 0.00 H new ATOM 0 HA LEU A 17 -10.389 -10.586 15.421 1.00 0.00 H new ATOM 0 HB2 LEU A 17 -10.600 -7.562 15.768 1.00 0.00 H new ATOM 0 HB3 LEU A 17 -9.636 -8.247 14.475 1.00 0.00 H new ATOM 0 HG LEU A 17 -12.552 -9.037 14.851 1.00 0.00 H new ATOM 0 HD11 LEU A 17 -13.071 -7.281 13.138 1.00 0.00 H new ATOM 0 HD12 LEU A 17 -12.381 -6.541 14.602 1.00 0.00 H new ATOM 0 HD13 LEU A 17 -11.368 -6.764 13.156 1.00 0.00 H new ATOM 0 HD21 LEU A 17 -12.339 -9.562 12.428 1.00 0.00 H new ATOM 0 HD22 LEU A 17 -10.655 -8.986 12.451 1.00 0.00 H new ATOM 0 HD23 LEU A 17 -11.111 -10.439 13.372 1.00 0.00 H new ATOM 232 N MET A 18 -7.936 -10.371 15.655 1.00 0.00 N ATOM 233 CA MET A 18 -6.463 -10.486 15.917 1.00 0.00 C ATOM 234 C MET A 18 -5.805 -10.162 14.565 1.00 0.00 C ATOM 235 O MET A 18 -6.177 -9.169 13.981 1.00 0.00 O ATOM 236 CB MET A 18 -6.127 -11.931 16.390 1.00 0.00 C ATOM 237 CG MET A 18 -6.664 -12.983 15.408 1.00 0.00 C ATOM 238 SD MET A 18 -5.997 -14.660 15.543 1.00 0.00 S ATOM 239 CE MET A 18 -4.619 -14.474 14.383 1.00 0.00 C ATOM 0 H MET A 18 -8.250 -10.886 14.832 1.00 0.00 H new ATOM 0 HA MET A 18 -6.110 -9.816 16.701 1.00 0.00 H new ATOM 0 HB2 MET A 18 -5.047 -12.041 16.488 1.00 0.00 H new ATOM 0 HB3 MET A 18 -6.556 -12.101 17.378 1.00 0.00 H new ATOM 0 HG2 MET A 18 -7.746 -13.039 15.532 1.00 0.00 H new ATOM 0 HG3 MET A 18 -6.477 -12.626 14.395 1.00 0.00 H new ATOM 0 HE1 MET A 18 -4.178 -15.450 14.182 1.00 0.00 H new ATOM 0 HE2 MET A 18 -4.984 -14.042 13.451 1.00 0.00 H new ATOM 0 HE3 MET A 18 -3.865 -13.818 14.817 1.00 0.00 H new ATOM 249 N CYS A 19 -4.875 -10.943 14.073 1.00 0.00 N ATOM 250 CA CYS A 19 -4.255 -10.608 12.750 1.00 0.00 C ATOM 251 C CYS A 19 -3.642 -11.782 12.000 1.00 0.00 C ATOM 252 O CYS A 19 -2.781 -12.482 12.495 1.00 0.00 O ATOM 253 CB CYS A 19 -3.184 -9.545 12.962 1.00 0.00 C ATOM 254 SG CYS A 19 -3.272 -8.179 11.785 1.00 0.00 S ATOM 0 H CYS A 19 -4.521 -11.788 14.522 1.00 0.00 H new ATOM 0 HA CYS A 19 -5.075 -10.256 12.124 1.00 0.00 H new ATOM 0 HB2 CYS A 19 -3.274 -9.148 13.973 1.00 0.00 H new ATOM 0 HB3 CYS A 19 -2.202 -10.012 12.890 1.00 0.00 H new ATOM 259 N SER A 20 -4.145 -11.935 10.802 1.00 0.00 N ATOM 260 CA SER A 20 -3.694 -13.007 9.886 1.00 0.00 C ATOM 261 C SER A 20 -2.546 -12.392 9.079 1.00 0.00 C ATOM 262 O SER A 20 -2.669 -12.112 7.902 1.00 0.00 O ATOM 263 CB SER A 20 -4.870 -13.419 8.975 1.00 0.00 C ATOM 264 OG SER A 20 -5.543 -14.405 9.743 1.00 0.00 O ATOM 0 H SER A 20 -4.875 -11.336 10.415 1.00 0.00 H new ATOM 0 HA SER A 20 -3.362 -13.905 10.407 1.00 0.00 H new ATOM 0 HB2 SER A 20 -5.519 -12.573 8.747 1.00 0.00 H new ATOM 0 HB3 SER A 20 -4.521 -13.819 8.023 1.00 0.00 H new ATOM 0 HG SER A 20 -5.751 -15.176 9.175 1.00 0.00 H new ATOM 270 N ARG A 21 -1.461 -12.203 9.791 1.00 0.00 N ATOM 271 CA ARG A 21 -0.194 -11.619 9.252 1.00 0.00 C ATOM 272 C ARG A 21 -0.237 -10.089 9.099 1.00 0.00 C ATOM 273 O ARG A 21 0.769 -9.486 8.778 1.00 0.00 O ATOM 274 CB ARG A 21 0.123 -12.269 7.874 1.00 0.00 C ATOM 275 CG ARG A 21 1.603 -12.050 7.554 1.00 0.00 C ATOM 276 CD ARG A 21 2.052 -13.018 6.446 1.00 0.00 C ATOM 277 NE ARG A 21 1.310 -12.674 5.194 1.00 0.00 N ATOM 278 CZ ARG A 21 1.487 -13.346 4.083 1.00 0.00 C ATOM 279 NH1 ARG A 21 2.325 -14.348 4.035 1.00 0.00 N ATOM 280 NH2 ARG A 21 0.802 -12.986 3.034 1.00 0.00 N ATOM 0 H ARG A 21 -1.403 -12.445 10.780 1.00 0.00 H new ATOM 0 HA ARG A 21 0.588 -11.836 9.980 1.00 0.00 H new ATOM 0 HB2 ARG A 21 -0.104 -13.335 7.898 1.00 0.00 H new ATOM 0 HB3 ARG A 21 -0.501 -11.828 7.096 1.00 0.00 H new ATOM 0 HG2 ARG A 21 1.766 -11.020 7.236 1.00 0.00 H new ATOM 0 HG3 ARG A 21 2.204 -12.206 8.450 1.00 0.00 H new ATOM 0 HD2 ARG A 21 3.127 -12.938 6.285 1.00 0.00 H new ATOM 0 HD3 ARG A 21 1.849 -14.049 6.737 1.00 0.00 H new ATOM 0 HE ARG A 21 0.650 -11.897 5.205 1.00 0.00 H new ATOM 0 HH11 ARG A 21 2.850 -14.614 4.868 1.00 0.00 H new ATOM 0 HH12 ARG A 21 2.454 -14.864 3.164 1.00 0.00 H new ATOM 0 HH21 ARG A 21 0.152 -12.202 3.094 1.00 0.00 H new ATOM 0 HH22 ARG A 21 0.916 -13.488 2.153 1.00 0.00 H new ATOM 294 N GLY A 22 -1.380 -9.495 9.336 1.00 0.00 N ATOM 295 CA GLY A 22 -1.479 -8.001 9.200 1.00 0.00 C ATOM 296 C GLY A 22 -2.875 -7.503 8.811 1.00 0.00 C ATOM 297 O GLY A 22 -3.033 -6.353 8.450 1.00 0.00 O ATOM 0 H GLY A 22 -2.240 -9.968 9.614 1.00 0.00 H new ATOM 0 HA2 GLY A 22 -1.190 -7.540 10.145 1.00 0.00 H new ATOM 0 HA3 GLY A 22 -0.763 -7.666 8.450 1.00 0.00 H new ATOM 301 N LYS A 23 -3.844 -8.377 8.891 1.00 0.00 N ATOM 302 CA LYS A 23 -5.254 -8.016 8.542 1.00 0.00 C ATOM 303 C LYS A 23 -6.116 -8.669 9.618 1.00 0.00 C ATOM 304 O LYS A 23 -5.951 -9.844 9.879 1.00 0.00 O ATOM 305 CB LYS A 23 -5.593 -8.581 7.156 1.00 0.00 C ATOM 306 CG LYS A 23 -4.880 -7.739 6.072 1.00 0.00 C ATOM 307 CD LYS A 23 -4.843 -8.508 4.731 1.00 0.00 C ATOM 308 CE LYS A 23 -6.176 -8.332 3.992 1.00 0.00 C ATOM 309 NZ LYS A 23 -6.074 -8.893 2.616 1.00 0.00 N ATOM 0 H LYS A 23 -3.717 -9.344 9.189 1.00 0.00 H new ATOM 0 HA LYS A 23 -5.416 -6.939 8.505 1.00 0.00 H new ATOM 0 HB2 LYS A 23 -5.279 -9.623 7.089 1.00 0.00 H new ATOM 0 HB3 LYS A 23 -6.671 -8.562 6.997 1.00 0.00 H new ATOM 0 HG2 LYS A 23 -5.399 -6.790 5.940 1.00 0.00 H new ATOM 0 HG3 LYS A 23 -3.865 -7.506 6.393 1.00 0.00 H new ATOM 0 HD2 LYS A 23 -4.023 -8.141 4.113 1.00 0.00 H new ATOM 0 HD3 LYS A 23 -4.655 -9.566 4.913 1.00 0.00 H new ATOM 0 HE2 LYS A 23 -6.974 -8.834 4.540 1.00 0.00 H new ATOM 0 HE3 LYS A 23 -6.438 -7.275 3.944 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 -6.981 -8.770 2.123 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 -5.325 -8.396 2.093 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 -5.844 -9.906 2.670 1.00 0.00 H new ATOM 323 N CYS A 24 -7.000 -7.911 10.215 1.00 0.00 N ATOM 324 CA CYS A 24 -7.864 -8.493 11.279 1.00 0.00 C ATOM 325 C CYS A 24 -8.740 -9.634 10.783 1.00 0.00 C ATOM 326 O CYS A 24 -9.307 -9.600 9.708 1.00 0.00 O ATOM 327 CB CYS A 24 -8.752 -7.386 11.876 1.00 0.00 C ATOM 328 SG CYS A 24 -7.937 -5.943 12.596 1.00 0.00 S ATOM 0 H CYS A 24 -7.158 -6.924 10.013 1.00 0.00 H new ATOM 0 HA CYS A 24 -7.200 -8.911 12.036 1.00 0.00 H new ATOM 0 HB2 CYS A 24 -9.421 -7.035 11.091 1.00 0.00 H new ATOM 0 HB3 CYS A 24 -9.375 -7.837 12.648 1.00 0.00 H new ATOM 333 N VAL A 25 -8.797 -10.620 11.637 1.00 0.00 N ATOM 334 CA VAL A 25 -9.581 -11.851 11.391 1.00 0.00 C ATOM 335 C VAL A 25 -10.101 -12.315 12.747 1.00 0.00 C ATOM 336 O VAL A 25 -9.444 -12.157 13.757 1.00 0.00 O ATOM 337 CB VAL A 25 -8.684 -12.937 10.800 1.00 0.00 C ATOM 338 CG1 VAL A 25 -8.505 -12.718 9.282 1.00 0.00 C ATOM 339 CG2 VAL A 25 -7.303 -12.959 11.509 1.00 0.00 C ATOM 0 H VAL A 25 -8.308 -10.615 12.532 1.00 0.00 H new ATOM 0 HA VAL A 25 -10.394 -11.659 10.691 1.00 0.00 H new ATOM 0 HB VAL A 25 -9.165 -13.902 10.960 1.00 0.00 H new ATOM 0 HG11 VAL A 25 -7.863 -13.499 8.875 1.00 0.00 H new ATOM 0 HG12 VAL A 25 -9.478 -12.755 8.792 1.00 0.00 H new ATOM 0 HG13 VAL A 25 -8.047 -11.745 9.106 1.00 0.00 H new ATOM 0 HG21 VAL A 25 -6.682 -13.740 11.071 1.00 0.00 H new ATOM 0 HG22 VAL A 25 -6.814 -11.993 11.383 1.00 0.00 H new ATOM 0 HG23 VAL A 25 -7.443 -13.159 12.571 1.00 0.00 H new ATOM 349 N SER A 26 -11.277 -12.866 12.701 1.00 0.00 N ATOM 350 CA SER A 26 -11.951 -13.381 13.915 1.00 0.00 C ATOM 351 C SER A 26 -11.134 -14.471 14.616 1.00 0.00 C ATOM 352 O SER A 26 -10.791 -15.484 14.040 1.00 0.00 O ATOM 353 CB SER A 26 -13.302 -13.937 13.503 1.00 0.00 C ATOM 354 OG SER A 26 -14.112 -12.787 13.300 1.00 0.00 O ATOM 0 H SER A 26 -11.815 -12.983 11.842 1.00 0.00 H new ATOM 0 HA SER A 26 -12.061 -12.562 14.626 1.00 0.00 H new ATOM 0 HB2 SER A 26 -13.225 -14.534 12.594 1.00 0.00 H new ATOM 0 HB3 SER A 26 -13.717 -14.584 14.276 1.00 0.00 H new ATOM 0 HG SER A 26 -15.011 -13.064 13.027 1.00 0.00 H new ATOM 360 N ILE A 27 -10.854 -14.208 15.862 1.00 0.00 N ATOM 361 CA ILE A 27 -10.072 -15.146 16.721 1.00 0.00 C ATOM 362 C ILE A 27 -10.803 -16.494 16.780 1.00 0.00 C ATOM 363 O ILE A 27 -10.212 -17.547 16.919 1.00 0.00 O ATOM 364 CB ILE A 27 -9.941 -14.534 18.128 1.00 0.00 C ATOM 365 CG1 ILE A 27 -11.320 -14.202 18.757 1.00 0.00 C ATOM 366 CG2 ILE A 27 -9.067 -13.263 18.068 1.00 0.00 C ATOM 367 CD1 ILE A 27 -11.750 -15.382 19.629 1.00 0.00 C ATOM 0 H ILE A 27 -11.144 -13.353 16.337 1.00 0.00 H new ATOM 0 HA ILE A 27 -9.075 -15.306 16.310 1.00 0.00 H new ATOM 0 HB ILE A 27 -9.466 -15.280 18.766 1.00 0.00 H new ATOM 0 HG12 ILE A 27 -11.255 -13.293 19.355 1.00 0.00 H new ATOM 0 HG13 ILE A 27 -12.058 -14.018 17.977 1.00 0.00 H new ATOM 0 HG21 ILE A 27 -8.978 -12.835 19.067 1.00 0.00 H new ATOM 0 HG22 ILE A 27 -8.076 -13.520 17.694 1.00 0.00 H new ATOM 0 HG23 ILE A 27 -9.529 -12.535 17.401 1.00 0.00 H new ATOM 0 HD11 ILE A 27 -12.719 -15.167 20.080 1.00 0.00 H new ATOM 0 HD12 ILE A 27 -11.827 -16.279 19.015 1.00 0.00 H new ATOM 0 HD13 ILE A 27 -11.011 -15.542 20.414 1.00 0.00 H new ATOM 379 N TYR A 28 -12.099 -16.368 16.667 1.00 0.00 N ATOM 380 CA TYR A 28 -13.032 -17.530 16.689 1.00 0.00 C ATOM 381 C TYR A 28 -12.696 -18.445 15.505 1.00 0.00 C ATOM 382 O TYR A 28 -12.501 -19.634 15.668 1.00 0.00 O ATOM 383 CB TYR A 28 -14.477 -17.002 16.575 1.00 0.00 C ATOM 384 CG TYR A 28 -14.711 -15.872 17.596 1.00 0.00 C ATOM 385 CD1 TYR A 28 -15.045 -16.160 18.906 1.00 0.00 C ATOM 386 CD2 TYR A 28 -14.589 -14.548 17.216 1.00 0.00 C ATOM 387 CE1 TYR A 28 -15.249 -15.142 19.816 1.00 0.00 C ATOM 388 CE2 TYR A 28 -14.793 -13.533 18.124 1.00 0.00 C ATOM 389 CZ TYR A 28 -15.124 -13.822 19.430 1.00 0.00 C ATOM 390 OH TYR A 28 -15.324 -12.802 20.337 1.00 0.00 O ATOM 0 H TYR A 28 -12.566 -15.468 16.556 1.00 0.00 H new ATOM 0 HA TYR A 28 -12.933 -18.096 17.616 1.00 0.00 H new ATOM 0 HB2 TYR A 28 -14.659 -16.634 15.565 1.00 0.00 H new ATOM 0 HB3 TYR A 28 -15.184 -17.813 16.751 1.00 0.00 H new ATOM 0 HD1 TYR A 28 -15.147 -17.188 19.220 1.00 0.00 H new ATOM 0 HD2 TYR A 28 -14.331 -14.307 16.195 1.00 0.00 H new ATOM 0 HE1 TYR A 28 -15.508 -15.380 20.837 1.00 0.00 H new ATOM 0 HE2 TYR A 28 -14.693 -12.504 17.811 1.00 0.00 H new ATOM 0 HH TYR A 28 -15.194 -11.939 19.892 1.00 0.00 H new ATOM 400 N GLY A 29 -12.641 -17.838 14.345 1.00 0.00 N ATOM 401 CA GLY A 29 -12.325 -18.577 13.092 1.00 0.00 C ATOM 402 C GLY A 29 -10.895 -19.131 13.133 1.00 0.00 C ATOM 403 O GLY A 29 -10.672 -20.295 12.861 1.00 0.00 O ATOM 0 H GLY A 29 -12.806 -16.840 14.216 1.00 0.00 H new ATOM 0 HA2 GLY A 29 -13.033 -19.395 12.958 1.00 0.00 H new ATOM 0 HA3 GLY A 29 -12.439 -17.914 12.235 1.00 0.00 H new ATOM 407 N GLU A 30 -9.978 -18.261 13.475 1.00 0.00 N ATOM 408 CA GLU A 30 -8.534 -18.631 13.567 1.00 0.00 C ATOM 409 C GLU A 30 -8.049 -18.348 15.003 1.00 0.00 C ATOM 410 O GLU A 30 -7.883 -19.323 15.717 1.00 0.00 O ATOM 411 CB GLU A 30 -7.748 -17.783 12.527 1.00 0.00 C ATOM 412 CG GLU A 30 -7.547 -18.595 11.231 1.00 0.00 C ATOM 413 CD GLU A 30 -6.427 -17.945 10.398 1.00 0.00 C ATOM 414 OE1 GLU A 30 -6.757 -17.057 9.629 1.00 0.00 O ATOM 415 OE2 GLU A 30 -5.299 -18.375 10.578 1.00 0.00 O ATOM 416 OXT GLU A 30 -7.871 -17.181 15.314 1.00 0.00 O ATOM 0 H GLU A 30 -10.176 -17.286 13.700 1.00 0.00 H new ATOM 0 HA GLU A 30 -8.375 -19.687 13.350 1.00 0.00 H new ATOM 0 HB2 GLU A 30 -8.291 -16.863 12.310 1.00 0.00 H new ATOM 0 HB3 GLU A 30 -6.781 -17.492 12.938 1.00 0.00 H new ATOM 0 HG2 GLU A 30 -7.288 -19.626 11.470 1.00 0.00 H new ATOM 0 HG3 GLU A 30 -8.474 -18.624 10.658 1.00 0.00 H new TER 423 GLU A 30