USER MOD reduce.3.24.130724 H: found=0, std=0, add=236, rem=0, adj=14 USER MOD reduce.3.24.130724 removed 237 hydrogens (5 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 8 SEP H2 : A 8 SEP N : A 7 VAL C :(H bumps) USER MOD Single : A 1 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 1 MET N :NH3+ -139:sc= 1.04 (180deg=0.0674) USER MOD Single : A 3 SER OG : rot -166:sc= 1.34 USER MOD Single : A 4 SER OG : rot 180:sc= -0.304 USER MOD Single : A 6 CYS SG : rot 180:sc= 0.00602 USER MOD Single : A 9 SER OG : rot 180:sc= 0 USER MOD Single : A 10 TYR OH : rot 151:sc= -1.44 USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 15 SER OG : rot 55:sc= 1.88 USER MOD Single : A 17 ASN : amide:sc= 0.337 K(o=0.34,f=-3.1!) USER MOD Single : A 18 LYS NZ :NH3+ 159:sc= 1.14 (180deg=1) USER MOD Single : A 21 SER OG : rot 25:sc= 0.405 USER MOD Single : A 22 LYS NZ :NH3+ -157:sc= 1.11 (180deg=0.944) USER MOD Single : A 23 THR OG1 : rot -43:sc= 0.561 USER MOD Single : A 24 CYS SG : rot 25:sc= 0.124 USER MOD Single : A 26 LYS NZ :NH3+ 158:sc= 0.348 (180deg=-0.549!) USER MOD Single : A 29 MET CE :methyl 176:sc= -0.271 (180deg=-0.377) USER MOD ----------------------------------------------------------------- ATOM 1 N MET A 1 -1.372 -1.786 6.019 1.00 2.11 N ATOM 2 CA MET A 1 -1.353 -2.030 7.496 1.00 1.81 C ATOM 3 C MET A 1 -2.410 -1.161 8.196 1.00 1.66 C ATOM 4 O MET A 1 -3.026 -0.308 7.584 1.00 1.76 O ATOM 5 CB MET A 1 0.064 -1.648 7.957 1.00 1.75 C ATOM 6 CG MET A 1 0.274 -0.131 7.846 1.00 1.81 C ATOM 7 SD MET A 1 1.112 0.252 6.288 1.00 2.30 S ATOM 8 CE MET A 1 0.710 2.016 6.244 1.00 2.52 C ATOM 0 H1 MET A 1 -1.264 -2.690 5.516 1.00 2.11 H new ATOM 0 H2 MET A 1 -2.276 -1.347 5.751 1.00 2.11 H new ATOM 0 H3 MET A 1 -0.589 -1.151 5.762 1.00 2.11 H new ATOM 0 HA MET A 1 -1.587 -3.066 7.741 1.00 1.81 H new ATOM 0 HB2 MET A 1 0.216 -1.968 8.988 1.00 1.75 H new ATOM 0 HB3 MET A 1 0.804 -2.169 7.349 1.00 1.75 H new ATOM 0 HG2 MET A 1 -0.686 0.384 7.891 1.00 1.81 H new ATOM 0 HG3 MET A 1 0.867 0.227 8.688 1.00 1.81 H new ATOM 0 HE1 MET A 1 1.137 2.464 5.347 1.00 2.52 H new ATOM 0 HE2 MET A 1 -0.373 2.142 6.232 1.00 2.52 H new ATOM 0 HE3 MET A 1 1.123 2.505 7.126 1.00 2.52 H new ATOM 20 N ILE A 2 -2.618 -1.368 9.472 1.00 1.54 N ATOM 21 CA ILE A 2 -3.630 -0.549 10.210 1.00 1.44 C ATOM 22 C ILE A 2 -2.979 0.743 10.727 1.00 1.19 C ATOM 23 O ILE A 2 -2.378 0.767 11.786 1.00 1.23 O ATOM 24 CB ILE A 2 -4.102 -1.434 11.375 1.00 1.63 C ATOM 25 CG1 ILE A 2 -4.695 -2.745 10.834 1.00 1.94 C ATOM 26 CG2 ILE A 2 -5.170 -0.695 12.188 1.00 1.61 C ATOM 27 CD1 ILE A 2 -5.840 -2.443 9.860 1.00 2.06 C ATOM 0 H ILE A 2 -2.132 -2.067 10.034 1.00 1.54 H new ATOM 0 HA ILE A 2 -4.466 -0.252 9.576 1.00 1.44 H new ATOM 0 HB ILE A 2 -3.248 -1.660 12.013 1.00 1.63 H new ATOM 0 HG12 ILE A 2 -3.921 -3.322 10.329 1.00 1.94 H new ATOM 0 HG13 ILE A 2 -5.061 -3.356 11.659 1.00 1.94 H new ATOM 0 HG21 ILE A 2 -5.501 -1.326 13.012 1.00 1.61 H new ATOM 0 HG22 ILE A 2 -4.750 0.229 12.585 1.00 1.61 H new ATOM 0 HG23 ILE A 2 -6.019 -0.462 11.546 1.00 1.61 H new ATOM 0 HD11 ILE A 2 -6.253 -3.379 9.483 1.00 2.06 H new ATOM 0 HD12 ILE A 2 -6.620 -1.885 10.377 1.00 2.06 H new ATOM 0 HD13 ILE A 2 -5.462 -1.851 9.027 1.00 2.06 H new ATOM 39 N SER A 3 -3.092 1.817 9.983 1.00 1.03 N ATOM 40 CA SER A 3 -2.477 3.108 10.427 1.00 0.83 C ATOM 41 C SER A 3 -3.384 3.803 11.457 1.00 0.72 C ATOM 42 O SER A 3 -4.043 4.780 11.159 1.00 0.65 O ATOM 43 CB SER A 3 -2.349 3.954 9.155 1.00 0.79 C ATOM 44 OG SER A 3 -1.173 4.752 9.243 1.00 0.80 O ATOM 0 H SER A 3 -3.582 1.856 9.089 1.00 1.03 H new ATOM 0 HA SER A 3 -1.511 2.959 10.908 1.00 0.83 H new ATOM 0 HB2 SER A 3 -2.301 3.309 8.278 1.00 0.79 H new ATOM 0 HB3 SER A 3 -3.227 4.589 9.036 1.00 0.79 H new ATOM 0 HG SER A 3 -1.198 5.449 8.554 1.00 0.80 H new ATOM 50 N SER A 4 -3.424 3.298 12.667 1.00 0.85 N ATOM 51 CA SER A 4 -4.290 3.923 13.718 1.00 0.80 C ATOM 52 C SER A 4 -3.563 5.096 14.387 1.00 0.71 C ATOM 53 O SER A 4 -4.156 6.114 14.683 1.00 0.69 O ATOM 54 CB SER A 4 -4.560 2.810 14.733 1.00 1.07 C ATOM 55 OG SER A 4 -5.461 1.867 14.166 1.00 1.21 O ATOM 0 H SER A 4 -2.895 2.481 12.972 1.00 0.85 H new ATOM 0 HA SER A 4 -5.213 4.323 13.298 1.00 0.80 H new ATOM 0 HB2 SER A 4 -3.627 2.319 15.008 1.00 1.07 H new ATOM 0 HB3 SER A 4 -4.981 3.229 15.647 1.00 1.07 H new ATOM 0 HG SER A 4 -5.635 1.151 14.812 1.00 1.21 H new ATOM 61 N VAL A 5 -2.284 4.956 14.624 1.00 0.81 N ATOM 62 CA VAL A 5 -1.506 6.060 15.275 1.00 0.92 C ATOM 63 C VAL A 5 -1.051 7.095 14.234 1.00 0.87 C ATOM 64 O VAL A 5 -0.791 8.238 14.558 1.00 1.05 O ATOM 65 CB VAL A 5 -0.303 5.370 15.933 1.00 1.20 C ATOM 66 CG1 VAL A 5 0.723 4.959 14.870 1.00 1.23 C ATOM 67 CG2 VAL A 5 0.355 6.331 16.925 1.00 1.43 C ATOM 0 H VAL A 5 -1.741 4.123 14.395 1.00 0.81 H new ATOM 0 HA VAL A 5 -2.104 6.607 16.004 1.00 0.92 H new ATOM 0 HB VAL A 5 -0.650 4.478 16.455 1.00 1.20 H new ATOM 0 HG11 VAL A 5 1.570 4.471 15.352 1.00 1.23 H new ATOM 0 HG12 VAL A 5 0.260 4.269 14.165 1.00 1.23 H new ATOM 0 HG13 VAL A 5 1.069 5.844 14.337 1.00 1.23 H new ATOM 0 HG21 VAL A 5 1.209 5.842 17.393 1.00 1.43 H new ATOM 0 HG22 VAL A 5 0.692 7.224 16.398 1.00 1.43 H new ATOM 0 HG23 VAL A 5 -0.367 6.613 17.692 1.00 1.43 H new ATOM 77 N CYS A 6 -0.958 6.702 12.991 1.00 0.73 N ATOM 78 CA CYS A 6 -0.525 7.652 11.924 1.00 0.80 C ATOM 79 C CYS A 6 -1.629 7.798 10.868 1.00 0.66 C ATOM 80 O CYS A 6 -2.732 7.316 11.037 1.00 0.56 O ATOM 81 CB CYS A 6 0.730 7.012 11.318 1.00 0.97 C ATOM 82 SG CYS A 6 1.929 8.304 10.906 1.00 1.40 S ATOM 0 H CYS A 6 -1.165 5.757 12.667 1.00 0.73 H new ATOM 0 HA CYS A 6 -0.326 8.652 12.309 1.00 0.80 H new ATOM 0 HB2 CYS A 6 1.168 6.306 12.024 1.00 0.97 H new ATOM 0 HB3 CYS A 6 0.467 6.447 10.424 1.00 0.97 H new ATOM 0 HG CYS A 6 2.994 7.761 10.394 1.00 1.40 H new ATOM 88 N VAL A 7 -1.335 8.457 9.780 1.00 0.78 N ATOM 89 CA VAL A 7 -2.352 8.637 8.703 1.00 0.83 C ATOM 90 C VAL A 7 -1.929 7.821 7.473 1.00 0.75 C ATOM 91 O VAL A 7 -1.328 6.769 7.596 1.00 0.65 O ATOM 92 CB VAL A 7 -2.367 10.149 8.395 1.00 1.12 C ATOM 93 CG1 VAL A 7 -3.740 10.547 7.846 1.00 1.34 C ATOM 94 CG2 VAL A 7 -2.090 10.959 9.668 1.00 1.28 C ATOM 0 H VAL A 7 -0.427 8.882 9.589 1.00 0.78 H new ATOM 0 HA VAL A 7 -3.344 8.294 8.995 1.00 0.83 H new ATOM 0 HB VAL A 7 -1.592 10.360 7.658 1.00 1.12 H new ATOM 0 HG11 VAL A 7 -3.749 11.615 7.629 1.00 1.34 H new ATOM 0 HG12 VAL A 7 -3.942 9.989 6.932 1.00 1.34 H new ATOM 0 HG13 VAL A 7 -4.507 10.321 8.586 1.00 1.34 H new ATOM 0 HG21 VAL A 7 -2.104 12.023 9.432 1.00 1.28 H new ATOM 0 HG22 VAL A 7 -2.857 10.742 10.412 1.00 1.28 H new ATOM 0 HG23 VAL A 7 -1.112 10.689 10.066 1.00 1.28 H new HETATM 104 N SEP A 8 -2.223 8.299 6.294 1.00 0.88 N HETATM 105 CA SEP A 8 -1.824 7.555 5.061 1.00 0.87 C HETATM 106 CB SEP A 8 -2.733 8.086 3.950 1.00 1.00 C HETATM 107 OG SEP A 8 -3.934 7.305 3.899 1.00 1.14 O HETATM 108 C SEP A 8 -0.354 7.835 4.732 1.00 0.76 C HETATM 109 O SEP A 8 0.354 6.967 4.264 1.00 0.76 O HETATM 110 P SEP A 8 -3.908 5.794 3.338 1.00 1.51 P HETATM 111 O1P SEP A 8 -3.161 5.788 2.061 1.00 1.96 O HETATM 112 O2P SEP A 8 -3.495 4.898 4.441 1.00 1.88 O HETATM 113 O3P SEP A 8 -5.459 5.515 3.015 1.00 1.89 O HETATM 0 HB3 SEP A 8 -2.975 9.133 4.133 1.00 1.00 H new HETATM 0 HB2 SEP A 8 -2.217 8.041 2.991 1.00 1.00 H new HETATM 0 HA SEP A 8 -1.927 6.477 5.182 1.00 0.87 H new HETATM 0 H SEP A 8 -2.969 8.993 6.252 1.00 0.88 H new ATOM 119 N SER A 9 0.096 9.045 4.990 1.00 0.73 N ATOM 120 CA SER A 9 1.520 9.435 4.715 1.00 0.71 C ATOM 121 C SER A 9 1.833 9.361 3.219 1.00 0.65 C ATOM 122 O SER A 9 1.806 8.305 2.629 1.00 0.63 O ATOM 123 CB SER A 9 2.391 8.444 5.483 1.00 0.76 C ATOM 124 OG SER A 9 2.038 8.465 6.862 1.00 0.98 O ATOM 0 H SER A 9 -0.475 9.791 5.387 1.00 0.73 H new ATOM 0 HA SER A 9 1.706 10.462 5.028 1.00 0.71 H new ATOM 0 HB2 SER A 9 2.260 7.440 5.079 1.00 0.76 H new ATOM 0 HB3 SER A 9 3.444 8.701 5.363 1.00 0.76 H new ATOM 0 HG SER A 9 2.597 7.827 7.353 1.00 0.98 H new ATOM 130 N TYR A 10 2.149 10.484 2.619 1.00 0.66 N ATOM 131 CA TYR A 10 2.490 10.526 1.160 1.00 0.64 C ATOM 132 C TYR A 10 1.370 9.899 0.297 1.00 0.60 C ATOM 133 O TYR A 10 0.408 9.348 0.800 1.00 0.61 O ATOM 134 CB TYR A 10 3.845 9.779 1.064 1.00 0.67 C ATOM 135 CG TYR A 10 3.753 8.516 0.237 1.00 0.64 C ATOM 136 CD1 TYR A 10 3.901 8.583 -1.148 1.00 0.64 C ATOM 137 CD2 TYR A 10 3.533 7.284 0.861 1.00 0.67 C ATOM 138 CE1 TYR A 10 3.824 7.418 -1.918 1.00 0.67 C ATOM 139 CE2 TYR A 10 3.457 6.117 0.094 1.00 0.69 C ATOM 140 CZ TYR A 10 3.601 6.184 -1.297 1.00 0.70 C ATOM 141 OH TYR A 10 3.520 5.033 -2.053 1.00 0.77 O ATOM 0 H TYR A 10 2.186 11.390 3.087 1.00 0.66 H new ATOM 0 HA TYR A 10 2.576 11.540 0.769 1.00 0.64 H new ATOM 0 HB2 TYR A 10 4.592 10.442 0.627 1.00 0.67 H new ATOM 0 HB3 TYR A 10 4.190 9.528 2.067 1.00 0.67 H new ATOM 0 HD1 TYR A 10 4.075 9.535 -1.626 1.00 0.64 H new ATOM 0 HD2 TYR A 10 3.422 7.234 1.934 1.00 0.67 H new ATOM 0 HE1 TYR A 10 3.937 7.471 -2.991 1.00 0.67 H new ATOM 0 HE2 TYR A 10 3.287 5.165 0.574 1.00 0.69 H new ATOM 0 HH TYR A 10 3.820 4.269 -1.518 1.00 0.77 H new ATOM 151 N ARG A 11 1.483 10.002 -1.002 1.00 0.60 N ATOM 152 CA ARG A 11 0.440 9.427 -1.911 1.00 0.62 C ATOM 153 C ARG A 11 0.499 7.890 -1.875 1.00 0.64 C ATOM 154 O ARG A 11 1.010 7.302 -0.944 1.00 0.66 O ATOM 155 CB ARG A 11 0.820 9.955 -3.301 1.00 0.63 C ATOM 156 CG ARG A 11 0.072 11.259 -3.585 1.00 0.66 C ATOM 157 CD ARG A 11 0.289 11.659 -5.047 1.00 0.88 C ATOM 158 NE ARG A 11 -0.582 12.851 -5.257 1.00 0.81 N ATOM 159 CZ ARG A 11 -0.653 13.412 -6.429 1.00 0.90 C ATOM 160 NH1 ARG A 11 -1.204 12.777 -7.422 1.00 1.10 N ATOM 161 NH2 ARG A 11 -0.180 14.613 -6.603 1.00 0.94 N ATOM 0 H ARG A 11 2.258 10.463 -1.478 1.00 0.60 H new ATOM 0 HA ARG A 11 -0.574 9.707 -1.626 1.00 0.62 H new ATOM 0 HB2 ARG A 11 1.896 10.124 -3.354 1.00 0.63 H new ATOM 0 HB3 ARG A 11 0.576 9.213 -4.061 1.00 0.63 H new ATOM 0 HG2 ARG A 11 -0.992 11.132 -3.385 1.00 0.66 H new ATOM 0 HG3 ARG A 11 0.429 12.048 -2.923 1.00 0.66 H new ATOM 0 HD2 ARG A 11 1.335 11.896 -5.240 1.00 0.88 H new ATOM 0 HD3 ARG A 11 0.017 10.848 -5.722 1.00 0.88 H new ATOM 0 HE ARG A 11 -1.124 13.228 -4.479 1.00 0.81 H new ATOM 0 HH11 ARG A 11 -1.580 11.839 -7.282 1.00 1.10 H new ATOM 0 HH12 ARG A 11 -1.260 13.217 -8.341 1.00 1.10 H new ATOM 0 HH21 ARG A 11 0.245 15.112 -5.821 1.00 0.94 H new ATOM 0 HH22 ARG A 11 -0.235 15.055 -7.521 1.00 0.94 H new ATOM 175 N GLY A 12 0.006 7.235 -2.893 1.00 0.68 N ATOM 176 CA GLY A 12 0.076 5.743 -2.927 1.00 0.75 C ATOM 177 C GLY A 12 1.066 5.337 -4.021 1.00 0.75 C ATOM 178 O GLY A 12 1.125 4.195 -4.430 1.00 0.85 O ATOM 0 H GLY A 12 -0.441 7.667 -3.701 1.00 0.68 H new ATOM 0 HA2 GLY A 12 0.397 5.355 -1.960 1.00 0.75 H new ATOM 0 HA3 GLY A 12 -0.908 5.321 -3.129 1.00 0.75 H new ATOM 182 N ARG A 13 1.829 6.287 -4.505 1.00 0.68 N ATOM 183 CA ARG A 13 2.812 6.011 -5.584 1.00 0.70 C ATOM 184 C ARG A 13 4.244 6.313 -5.112 1.00 0.66 C ATOM 185 O ARG A 13 4.815 7.337 -5.442 1.00 0.62 O ATOM 186 CB ARG A 13 2.382 6.945 -6.724 1.00 0.70 C ATOM 187 CG ARG A 13 2.261 8.392 -6.221 1.00 0.62 C ATOM 188 CD ARG A 13 2.575 9.359 -7.363 1.00 0.64 C ATOM 189 NE ARG A 13 4.064 9.396 -7.443 1.00 0.54 N ATOM 190 CZ ARG A 13 4.649 10.067 -8.393 1.00 0.49 C ATOM 191 NH1 ARG A 13 4.448 11.347 -8.501 1.00 0.48 N ATOM 192 NH2 ARG A 13 5.437 9.458 -9.229 1.00 0.53 N ATOM 0 H ARG A 13 1.807 7.256 -4.188 1.00 0.68 H new ATOM 0 HA ARG A 13 2.823 4.965 -5.891 1.00 0.70 H new ATOM 0 HB2 ARG A 13 3.108 6.896 -7.535 1.00 0.70 H new ATOM 0 HB3 ARG A 13 1.426 6.615 -7.131 1.00 0.70 H new ATOM 0 HG2 ARG A 13 1.255 8.574 -5.843 1.00 0.62 H new ATOM 0 HG3 ARG A 13 2.948 8.558 -5.391 1.00 0.62 H new ATOM 0 HD2 ARG A 13 2.138 9.016 -8.301 1.00 0.64 H new ATOM 0 HD3 ARG A 13 2.166 10.350 -7.164 1.00 0.64 H new ATOM 0 HE ARG A 13 4.624 8.895 -6.753 1.00 0.54 H new ATOM 0 HH11 ARG A 13 3.833 11.824 -7.842 1.00 0.48 H new ATOM 0 HH12 ARG A 13 4.906 11.874 -9.245 1.00 0.48 H new ATOM 0 HH21 ARG A 13 5.597 8.454 -9.141 1.00 0.53 H new ATOM 0 HH22 ARG A 13 5.895 9.984 -9.973 1.00 0.53 H new ATOM 206 N LYS A 14 4.830 5.430 -4.343 1.00 0.71 N ATOM 207 CA LYS A 14 6.225 5.660 -3.844 1.00 0.73 C ATOM 208 C LYS A 14 7.254 5.380 -4.953 1.00 0.75 C ATOM 209 O LYS A 14 8.164 4.588 -4.789 1.00 0.82 O ATOM 210 CB LYS A 14 6.407 4.688 -2.665 1.00 0.83 C ATOM 211 CG LYS A 14 6.067 3.249 -3.090 1.00 0.94 C ATOM 212 CD LYS A 14 7.318 2.369 -3.010 1.00 1.04 C ATOM 213 CE LYS A 14 7.783 2.251 -1.554 1.00 1.29 C ATOM 214 NZ LYS A 14 9.221 2.650 -1.572 1.00 1.75 N ATOM 0 H LYS A 14 4.403 4.556 -4.037 1.00 0.71 H new ATOM 0 HA LYS A 14 6.378 6.694 -3.537 1.00 0.73 H new ATOM 0 HB2 LYS A 14 7.435 4.733 -2.305 1.00 0.83 H new ATOM 0 HB3 LYS A 14 5.766 4.989 -1.837 1.00 0.83 H new ATOM 0 HG2 LYS A 14 5.287 2.845 -2.445 1.00 0.94 H new ATOM 0 HG3 LYS A 14 5.674 3.245 -4.107 1.00 0.94 H new ATOM 0 HD2 LYS A 14 7.103 1.379 -3.413 1.00 1.04 H new ATOM 0 HD3 LYS A 14 8.113 2.796 -3.621 1.00 1.04 H new ATOM 0 HE2 LYS A 14 7.202 2.901 -0.900 1.00 1.29 H new ATOM 0 HE3 LYS A 14 7.661 1.234 -1.182 1.00 1.29 H new ATOM 0 HZ1 LYS A 14 9.609 2.594 -0.609 1.00 1.75 H new ATOM 0 HZ2 LYS A 14 9.751 2.009 -2.197 1.00 1.75 H new ATOM 0 HZ3 LYS A 14 9.306 3.625 -1.923 1.00 1.75 H new ATOM 228 N SER A 15 7.122 6.038 -6.075 1.00 0.70 N ATOM 229 CA SER A 15 8.088 5.828 -7.196 1.00 0.73 C ATOM 230 C SER A 15 9.315 6.736 -7.021 1.00 0.71 C ATOM 231 O SER A 15 9.664 7.508 -7.897 1.00 0.69 O ATOM 232 CB SER A 15 7.314 6.192 -8.474 1.00 0.71 C ATOM 233 OG SER A 15 6.431 7.284 -8.220 1.00 0.64 O ATOM 0 H SER A 15 6.383 6.715 -6.265 1.00 0.70 H new ATOM 0 HA SER A 15 8.459 4.804 -7.231 1.00 0.73 H new ATOM 0 HB2 SER A 15 8.012 6.456 -9.268 1.00 0.71 H new ATOM 0 HB3 SER A 15 6.746 5.329 -8.823 1.00 0.71 H new ATOM 0 HG SER A 15 6.938 8.034 -7.846 1.00 0.64 H new ATOM 239 N GLY A 16 9.978 6.642 -5.893 1.00 0.76 N ATOM 240 CA GLY A 16 11.187 7.487 -5.647 1.00 0.78 C ATOM 241 C GLY A 16 12.441 6.731 -6.092 1.00 0.83 C ATOM 242 O GLY A 16 13.366 6.541 -5.326 1.00 0.92 O ATOM 0 H GLY A 16 9.731 6.013 -5.129 1.00 0.76 H new ATOM 0 HA2 GLY A 16 11.104 8.427 -6.193 1.00 0.78 H new ATOM 0 HA3 GLY A 16 11.258 7.739 -4.589 1.00 0.78 H new ATOM 246 N ASN A 17 12.475 6.298 -7.326 1.00 0.82 N ATOM 247 CA ASN A 17 13.664 5.551 -7.839 1.00 0.89 C ATOM 248 C ASN A 17 14.028 6.054 -9.246 1.00 0.74 C ATOM 249 O ASN A 17 13.673 7.154 -9.624 1.00 0.68 O ATOM 250 CB ASN A 17 13.215 4.086 -7.874 1.00 1.02 C ATOM 251 CG ASN A 17 14.398 3.179 -7.532 1.00 1.18 C ATOM 252 OD1 ASN A 17 15.153 2.796 -8.402 1.00 1.15 O ATOM 253 ND2 ASN A 17 14.597 2.819 -6.296 1.00 1.56 N ATOM 0 H ASN A 17 11.726 6.430 -8.005 1.00 0.82 H new ATOM 0 HA ASN A 17 14.551 5.685 -7.220 1.00 0.89 H new ATOM 0 HB2 ASN A 17 12.404 3.927 -7.163 1.00 1.02 H new ATOM 0 HB3 ASN A 17 12.827 3.838 -8.862 1.00 1.02 H new ATOM 0 HD21 ASN A 17 15.386 2.217 -6.061 1.00 1.56 H new ATOM 0 HD22 ASN A 17 13.964 3.140 -5.563 1.00 1.56 H new ATOM 260 N LYS A 18 14.732 5.264 -10.024 1.00 0.75 N ATOM 261 CA LYS A 18 15.111 5.709 -11.404 1.00 0.66 C ATOM 262 C LYS A 18 13.852 5.917 -12.263 1.00 0.56 C ATOM 263 O LYS A 18 13.120 4.979 -12.522 1.00 0.71 O ATOM 264 CB LYS A 18 15.968 4.573 -11.973 1.00 0.83 C ATOM 265 CG LYS A 18 17.285 5.142 -12.508 1.00 0.96 C ATOM 266 CD LYS A 18 17.010 6.045 -13.718 1.00 0.90 C ATOM 267 CE LYS A 18 16.658 5.187 -14.937 1.00 0.93 C ATOM 268 NZ LYS A 18 16.161 6.152 -15.961 1.00 0.86 N ATOM 0 H LYS A 18 15.059 4.334 -9.764 1.00 0.75 H new ATOM 0 HA LYS A 18 15.649 6.657 -11.395 1.00 0.66 H new ATOM 0 HB2 LYS A 18 16.168 3.832 -11.199 1.00 0.83 H new ATOM 0 HB3 LYS A 18 15.430 4.063 -12.772 1.00 0.83 H new ATOM 0 HG2 LYS A 18 17.790 5.710 -11.727 1.00 0.96 H new ATOM 0 HG3 LYS A 18 17.953 4.329 -12.794 1.00 0.96 H new ATOM 0 HD2 LYS A 18 16.191 6.729 -13.494 1.00 0.90 H new ATOM 0 HD3 LYS A 18 17.886 6.657 -13.933 1.00 0.90 H new ATOM 0 HE2 LYS A 18 17.529 4.641 -15.300 1.00 0.93 H new ATOM 0 HE3 LYS A 18 15.897 4.446 -14.691 1.00 0.93 H new ATOM 0 HZ1 LYS A 18 16.237 5.725 -16.906 1.00 0.86 H new ATOM 0 HZ2 LYS A 18 15.166 6.385 -15.765 1.00 0.86 H new ATOM 0 HZ3 LYS A 18 16.733 7.020 -15.926 1.00 0.86 H new ATOM 282 N PRO A 19 13.643 7.146 -12.674 1.00 0.50 N ATOM 283 CA PRO A 19 12.442 7.428 -13.507 1.00 0.58 C ATOM 284 C PRO A 19 12.731 7.147 -14.990 1.00 0.60 C ATOM 285 O PRO A 19 13.873 7.192 -15.418 1.00 0.65 O ATOM 286 CB PRO A 19 12.174 8.912 -13.282 1.00 0.63 C ATOM 287 CG PRO A 19 13.493 9.496 -12.899 1.00 0.62 C ATOM 288 CD PRO A 19 14.317 8.396 -12.279 1.00 0.58 C ATOM 0 HA PRO A 19 11.590 6.803 -13.239 1.00 0.58 H new ATOM 0 HB2 PRO A 19 11.783 9.382 -14.184 1.00 0.63 H new ATOM 0 HB3 PRO A 19 11.434 9.063 -12.497 1.00 0.63 H new ATOM 0 HG2 PRO A 19 13.998 9.906 -13.773 1.00 0.62 H new ATOM 0 HG3 PRO A 19 13.358 10.317 -12.194 1.00 0.62 H new ATOM 0 HD2 PRO A 19 15.345 8.421 -12.640 1.00 0.58 H new ATOM 0 HD3 PRO A 19 14.358 8.497 -11.194 1.00 0.58 H new ATOM 296 N PRO A 20 11.682 6.868 -15.727 1.00 0.74 N ATOM 297 CA PRO A 20 11.872 6.590 -17.179 1.00 0.87 C ATOM 298 C PRO A 20 12.069 7.905 -17.946 1.00 0.72 C ATOM 299 O PRO A 20 11.257 8.808 -17.860 1.00 0.72 O ATOM 300 CB PRO A 20 10.577 5.900 -17.598 1.00 1.17 C ATOM 301 CG PRO A 20 9.557 6.365 -16.615 1.00 1.19 C ATOM 302 CD PRO A 20 10.283 6.640 -15.325 1.00 0.96 C ATOM 0 HA PRO A 20 12.750 5.978 -17.386 1.00 0.87 H new ATOM 0 HB2 PRO A 20 10.297 6.171 -18.616 1.00 1.17 H new ATOM 0 HB3 PRO A 20 10.682 4.815 -17.575 1.00 1.17 H new ATOM 0 HG2 PRO A 20 9.056 7.264 -16.975 1.00 1.19 H new ATOM 0 HG3 PRO A 20 8.787 5.607 -16.470 1.00 1.19 H new ATOM 0 HD2 PRO A 20 9.870 7.511 -14.816 1.00 0.96 H new ATOM 0 HD3 PRO A 20 10.200 5.799 -14.637 1.00 0.96 H new ATOM 310 N SER A 21 13.148 8.018 -18.689 1.00 0.77 N ATOM 311 CA SER A 21 13.420 9.275 -19.464 1.00 0.83 C ATOM 312 C SER A 21 13.454 10.494 -18.522 1.00 0.70 C ATOM 313 O SER A 21 13.778 10.375 -17.354 1.00 0.68 O ATOM 314 CB SER A 21 12.267 9.387 -20.470 1.00 0.96 C ATOM 315 OG SER A 21 12.521 10.473 -21.355 1.00 1.11 O ATOM 0 H SER A 21 13.855 7.290 -18.792 1.00 0.77 H new ATOM 0 HA SER A 21 14.387 9.246 -19.965 1.00 0.83 H new ATOM 0 HB2 SER A 21 12.169 8.459 -21.033 1.00 0.96 H new ATOM 0 HB3 SER A 21 11.325 9.543 -19.945 1.00 0.96 H new ATOM 0 HG SER A 21 13.486 10.640 -21.399 1.00 1.11 H new ATOM 321 N LYS A 22 13.127 11.662 -19.020 1.00 0.77 N ATOM 322 CA LYS A 22 13.142 12.884 -18.156 1.00 0.76 C ATOM 323 C LYS A 22 11.946 13.792 -18.492 1.00 0.79 C ATOM 324 O LYS A 22 12.092 14.832 -19.112 1.00 0.95 O ATOM 325 CB LYS A 22 14.478 13.582 -18.461 1.00 0.94 C ATOM 326 CG LYS A 22 14.637 13.797 -19.973 1.00 1.08 C ATOM 327 CD LYS A 22 15.225 15.187 -20.236 1.00 1.28 C ATOM 328 CE LYS A 22 14.360 15.929 -21.261 1.00 1.35 C ATOM 329 NZ LYS A 22 13.316 16.630 -20.455 1.00 1.33 N ATOM 0 H LYS A 22 12.850 11.822 -19.989 1.00 0.77 H new ATOM 0 HA LYS A 22 13.055 12.642 -17.097 1.00 0.76 H new ATOM 0 HB2 LYS A 22 14.521 14.541 -17.944 1.00 0.94 H new ATOM 0 HB3 LYS A 22 15.305 12.980 -18.084 1.00 0.94 H new ATOM 0 HG2 LYS A 22 15.288 13.030 -20.393 1.00 1.08 H new ATOM 0 HG3 LYS A 22 13.671 13.700 -20.468 1.00 1.08 H new ATOM 0 HD2 LYS A 22 15.272 15.754 -19.307 1.00 1.28 H new ATOM 0 HD3 LYS A 22 16.246 15.096 -20.606 1.00 1.28 H new ATOM 0 HE2 LYS A 22 14.954 16.638 -21.839 1.00 1.35 H new ATOM 0 HE3 LYS A 22 13.910 15.236 -21.972 1.00 1.35 H new ATOM 0 HZ1 LYS A 22 12.488 16.825 -21.053 1.00 1.33 H new ATOM 0 HZ2 LYS A 22 13.032 16.028 -19.656 1.00 1.33 H new ATOM 0 HZ3 LYS A 22 13.700 17.526 -20.094 1.00 1.33 H new ATOM 343 N THR A 23 10.764 13.402 -18.084 1.00 0.73 N ATOM 344 CA THR A 23 9.550 14.233 -18.377 1.00 0.86 C ATOM 345 C THR A 23 8.596 14.271 -17.168 1.00 0.75 C ATOM 346 O THR A 23 7.403 14.463 -17.319 1.00 0.86 O ATOM 347 CB THR A 23 8.882 13.548 -19.579 1.00 0.99 C ATOM 348 OG1 THR A 23 7.808 14.354 -20.048 1.00 1.19 O ATOM 349 CG2 THR A 23 8.346 12.172 -19.173 1.00 0.92 C ATOM 0 H THR A 23 10.585 12.545 -17.561 1.00 0.73 H new ATOM 0 HA THR A 23 9.810 15.270 -18.587 1.00 0.86 H new ATOM 0 HB THR A 23 9.621 13.422 -20.370 1.00 0.99 H new ATOM 0 HG1 THR A 23 7.294 14.691 -19.284 1.00 1.19 H new ATOM 0 HG21 THR A 23 7.875 11.697 -20.033 1.00 0.92 H new ATOM 0 HG22 THR A 23 9.169 11.550 -18.821 1.00 0.92 H new ATOM 0 HG23 THR A 23 7.612 12.288 -18.376 1.00 0.92 H new ATOM 357 N CYS A 24 9.109 14.096 -15.972 1.00 0.63 N ATOM 358 CA CYS A 24 8.230 14.127 -14.761 1.00 0.57 C ATOM 359 C CYS A 24 8.930 14.855 -13.605 1.00 0.52 C ATOM 360 O CYS A 24 10.142 14.984 -13.583 1.00 0.59 O ATOM 361 CB CYS A 24 7.995 12.657 -14.403 1.00 0.58 C ATOM 362 SG CYS A 24 6.556 12.034 -15.310 1.00 0.98 S ATOM 0 H CYS A 24 10.098 13.933 -15.784 1.00 0.63 H new ATOM 0 HA CYS A 24 7.297 14.658 -14.947 1.00 0.57 H new ATOM 0 HB2 CYS A 24 8.877 12.066 -14.650 1.00 0.58 H new ATOM 0 HB3 CYS A 24 7.833 12.555 -13.330 1.00 0.58 H new ATOM 0 HG CYS A 24 6.380 12.743 -16.385 1.00 0.98 H new ATOM 368 N LEU A 25 8.173 15.321 -12.641 1.00 0.52 N ATOM 369 CA LEU A 25 8.785 16.032 -11.474 1.00 0.55 C ATOM 370 C LEU A 25 9.465 15.020 -10.537 1.00 0.52 C ATOM 371 O LEU A 25 9.758 13.903 -10.926 1.00 0.55 O ATOM 372 CB LEU A 25 7.610 16.728 -10.773 1.00 0.59 C ATOM 373 CG LEU A 25 7.717 18.241 -10.966 1.00 0.76 C ATOM 374 CD1 LEU A 25 6.320 18.862 -10.915 1.00 1.05 C ATOM 375 CD2 LEU A 25 8.576 18.840 -9.849 1.00 1.07 C ATOM 0 H LEU A 25 7.157 15.240 -12.612 1.00 0.52 H new ATOM 0 HA LEU A 25 9.553 16.745 -11.775 1.00 0.55 H new ATOM 0 HB2 LEU A 25 6.666 16.366 -11.179 1.00 0.59 H new ATOM 0 HB3 LEU A 25 7.613 16.486 -9.710 1.00 0.59 H new ATOM 0 HG LEU A 25 8.176 18.450 -11.932 1.00 0.76 H new ATOM 0 HD11 LEU A 25 6.396 19.941 -11.053 1.00 1.05 H new ATOM 0 HD12 LEU A 25 5.704 18.438 -11.708 1.00 1.05 H new ATOM 0 HD13 LEU A 25 5.863 18.651 -9.948 1.00 1.05 H new ATOM 0 HD21 LEU A 25 8.652 19.919 -9.987 1.00 1.07 H new ATOM 0 HD22 LEU A 25 8.116 18.629 -8.884 1.00 1.07 H new ATOM 0 HD23 LEU A 25 9.572 18.399 -9.880 1.00 1.07 H new ATOM 387 N LYS A 26 9.731 15.400 -9.315 1.00 0.56 N ATOM 388 CA LYS A 26 10.396 14.456 -8.365 1.00 0.60 C ATOM 389 C LYS A 26 9.362 13.883 -7.389 1.00 0.54 C ATOM 390 O LYS A 26 9.009 14.512 -6.408 1.00 0.62 O ATOM 391 CB LYS A 26 11.444 15.298 -7.630 1.00 0.75 C ATOM 392 CG LYS A 26 12.817 15.082 -8.275 1.00 0.88 C ATOM 393 CD LYS A 26 12.876 15.807 -9.626 1.00 0.94 C ATOM 394 CE LYS A 26 13.418 14.856 -10.700 1.00 1.15 C ATOM 395 NZ LYS A 26 12.361 14.807 -11.753 1.00 1.16 N ATOM 0 H LYS A 26 9.518 16.321 -8.933 1.00 0.56 H new ATOM 0 HA LYS A 26 10.854 13.606 -8.871 1.00 0.60 H new ATOM 0 HB2 LYS A 26 11.173 16.353 -7.672 1.00 0.75 H new ATOM 0 HB3 LYS A 26 11.477 15.019 -6.577 1.00 0.75 H new ATOM 0 HG2 LYS A 26 13.601 15.456 -7.617 1.00 0.88 H new ATOM 0 HG3 LYS A 26 13.000 14.017 -8.415 1.00 0.88 H new ATOM 0 HD2 LYS A 26 11.882 16.158 -9.905 1.00 0.94 H new ATOM 0 HD3 LYS A 26 13.515 16.687 -9.550 1.00 0.94 H new ATOM 0 HE2 LYS A 26 14.362 15.219 -11.107 1.00 1.15 H new ATOM 0 HE3 LYS A 26 13.609 13.865 -10.288 1.00 1.15 H new ATOM 0 HZ1 LYS A 26 12.782 14.503 -12.654 1.00 1.16 H new ATOM 0 HZ2 LYS A 26 11.622 14.132 -11.471 1.00 1.16 H new ATOM 0 HZ3 LYS A 26 11.942 15.752 -11.868 1.00 1.16 H new ATOM 409 N GLU A 27 8.875 12.694 -7.663 1.00 0.46 N ATOM 410 CA GLU A 27 7.854 12.045 -6.779 1.00 0.47 C ATOM 411 C GLU A 27 6.728 13.029 -6.422 1.00 0.47 C ATOM 412 O GLU A 27 6.499 13.340 -5.267 1.00 0.59 O ATOM 413 CB GLU A 27 8.626 11.603 -5.533 1.00 0.57 C ATOM 414 CG GLU A 27 9.079 10.152 -5.712 1.00 0.59 C ATOM 415 CD GLU A 27 7.899 9.208 -5.467 1.00 0.59 C ATOM 416 OE1 GLU A 27 7.112 9.029 -6.384 1.00 0.58 O ATOM 417 OE2 GLU A 27 7.802 8.679 -4.372 1.00 0.71 O ATOM 0 H GLU A 27 9.147 12.139 -8.474 1.00 0.46 H new ATOM 0 HA GLU A 27 7.367 11.202 -7.269 1.00 0.47 H new ATOM 0 HB2 GLU A 27 9.489 12.250 -5.377 1.00 0.57 H new ATOM 0 HB3 GLU A 27 7.996 11.694 -4.648 1.00 0.57 H new ATOM 0 HG2 GLU A 27 9.472 10.005 -6.718 1.00 0.59 H new ATOM 0 HG3 GLU A 27 9.888 9.926 -5.018 1.00 0.59 H new ATOM 424 N GLU A 28 6.024 13.514 -7.415 1.00 0.41 N ATOM 425 CA GLU A 28 4.904 14.478 -7.165 1.00 0.44 C ATOM 426 C GLU A 28 3.917 13.895 -6.144 1.00 0.45 C ATOM 427 O GLU A 28 3.212 12.941 -6.419 1.00 0.54 O ATOM 428 CB GLU A 28 4.222 14.669 -8.527 1.00 0.50 C ATOM 429 CG GLU A 28 5.248 15.164 -9.554 1.00 0.45 C ATOM 430 CD GLU A 28 5.525 14.075 -10.596 1.00 0.42 C ATOM 431 OE1 GLU A 28 5.843 12.964 -10.200 1.00 0.47 O ATOM 432 OE2 GLU A 28 5.423 14.373 -11.775 1.00 0.60 O ATOM 0 H GLU A 28 6.178 13.282 -8.396 1.00 0.41 H new ATOM 0 HA GLU A 28 5.261 15.423 -6.756 1.00 0.44 H new ATOM 0 HB2 GLU A 28 3.784 13.728 -8.860 1.00 0.50 H new ATOM 0 HB3 GLU A 28 3.406 15.387 -8.439 1.00 0.50 H new ATOM 0 HG2 GLU A 28 4.875 16.062 -10.047 1.00 0.45 H new ATOM 0 HG3 GLU A 28 6.174 15.438 -9.050 1.00 0.45 H new ATOM 439 N MET A 29 3.875 14.464 -4.965 1.00 0.50 N ATOM 440 CA MET A 29 2.950 13.958 -3.906 1.00 0.54 C ATOM 441 C MET A 29 1.730 14.885 -3.776 1.00 0.65 C ATOM 442 O MET A 29 1.389 15.597 -4.702 1.00 0.73 O ATOM 443 CB MET A 29 3.794 13.965 -2.625 1.00 0.70 C ATOM 444 CG MET A 29 3.764 12.577 -1.980 1.00 0.82 C ATOM 445 SD MET A 29 4.279 11.333 -3.193 1.00 0.90 S ATOM 446 CE MET A 29 6.036 11.296 -2.756 1.00 1.31 C ATOM 0 H MET A 29 4.446 15.263 -4.689 1.00 0.50 H new ATOM 0 HA MET A 29 2.556 12.966 -4.127 1.00 0.54 H new ATOM 0 HB2 MET A 29 4.821 14.247 -2.856 1.00 0.70 H new ATOM 0 HB3 MET A 29 3.408 14.709 -1.928 1.00 0.70 H new ATOM 0 HG2 MET A 29 4.427 12.552 -1.115 1.00 0.82 H new ATOM 0 HG3 MET A 29 2.760 12.354 -1.619 1.00 0.82 H new ATOM 0 HE1 MET A 29 6.541 10.530 -3.344 1.00 1.31 H new ATOM 0 HE2 MET A 29 6.483 12.268 -2.965 1.00 1.31 H new ATOM 0 HE3 MET A 29 6.142 11.068 -1.695 1.00 1.31 H new ATOM 456 N ALA A 30 1.071 14.873 -2.634 1.00 0.79 N ATOM 457 CA ALA A 30 -0.133 15.744 -2.424 1.00 0.97 C ATOM 458 C ALA A 30 -1.212 15.444 -3.483 1.00 0.95 C ATOM 459 O ALA A 30 -1.420 16.267 -4.364 1.00 1.12 O ATOM 460 CB ALA A 30 0.385 17.186 -2.535 1.00 1.18 C ATOM 461 OXT ALA A 30 -1.812 14.384 -3.395 1.00 0.92 O ATOM 0 H ALA A 30 1.320 14.291 -1.834 1.00 0.79 H new ATOM 0 HA ALA A 30 -0.605 15.568 -1.457 1.00 0.97 H new ATOM 0 HB1 ALA A 30 -0.442 17.882 -2.392 1.00 1.18 H new ATOM 0 HB2 ALA A 30 1.142 17.360 -1.771 1.00 1.18 H new ATOM 0 HB3 ALA A 30 0.823 17.341 -3.521 1.00 1.18 H new TER 467 ALA A 30