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 Set 1.1: A 17 ASN : amide:sc= -0.396 K(o=-0.75,f=-1.9!) USER MOD Set 1.2: A 29 MET CE :methyl -127:sc= -0.35 (180deg=-2.59!) USER MOD Set 2.1: A 3 SER OG : rot -133:sc= 2.28 USER MOD Set 2.2: A 6 CYS SG : rot -5:sc= 0.971 USER MOD Single : A 1 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 1 MET N :NH3+ -113:sc= 0.0337 (180deg=0) USER MOD Single : A 4 SER OG : rot 180:sc= 0 USER MOD Single : A 9 SER OG : rot 80:sc= 0.522 USER MOD Single : A 10 TYR OH : rot 180:sc= -1.45 USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 15 SER OG : rot 180:sc= 0 USER MOD Single : A 18 LYS NZ :NH3+ -135:sc= 0.999 (180deg=-1.59!) USER MOD Single : A 21 SER OG : rot 180:sc= 0 USER MOD Single : A 22 LYS NZ :NH3+ -168:sc= 0.745 (180deg=0.0915) USER MOD Single : A 23 THR OG1 : rot 180:sc= 0 USER MOD Single : A 24 CYS SG : rot 180:sc= 0 USER MOD Single : A 26 LYS NZ :NH3+ 163:sc= 0.0856 (180deg=-0.304!) USER MOD ----------------------------------------------------------------- ATOM 1 N MET A 1 -13.862 7.246 11.982 1.00 2.69 N ATOM 2 CA MET A 1 -13.135 7.274 13.289 1.00 2.31 C ATOM 3 C MET A 1 -11.775 7.966 13.125 1.00 2.03 C ATOM 4 O MET A 1 -11.204 7.979 12.051 1.00 2.28 O ATOM 5 CB MET A 1 -12.948 5.801 13.674 1.00 2.63 C ATOM 6 CG MET A 1 -12.684 5.689 15.179 1.00 3.07 C ATOM 7 SD MET A 1 -14.145 6.246 16.092 1.00 3.51 S ATOM 8 CE MET A 1 -14.771 4.609 16.544 1.00 4.30 C ATOM 0 H1 MET A 1 -14.705 7.853 12.040 1.00 2.69 H new ATOM 0 H2 MET A 1 -13.236 7.595 11.229 1.00 2.69 H new ATOM 0 H3 MET A 1 -14.152 6.271 11.767 1.00 2.69 H new ATOM 0 HA MET A 1 -13.682 7.827 14.053 1.00 2.31 H new ATOM 0 HB2 MET A 1 -13.837 5.230 13.408 1.00 2.63 H new ATOM 0 HB3 MET A 1 -12.115 5.372 13.116 1.00 2.63 H new ATOM 0 HG2 MET A 1 -12.449 4.658 15.442 1.00 3.07 H new ATOM 0 HG3 MET A 1 -11.819 6.293 15.453 1.00 3.07 H new ATOM 0 HE1 MET A 1 -15.687 4.717 17.124 1.00 4.30 H new ATOM 0 HE2 MET A 1 -14.980 4.037 15.640 1.00 4.30 H new ATOM 0 HE3 MET A 1 -14.024 4.086 17.140 1.00 4.30 H new ATOM 20 N ILE A 2 -11.254 8.538 14.183 1.00 1.79 N ATOM 21 CA ILE A 2 -9.929 9.230 14.093 1.00 1.62 C ATOM 22 C ILE A 2 -8.791 8.260 14.457 1.00 1.26 C ATOM 23 O ILE A 2 -8.993 7.289 15.162 1.00 1.30 O ATOM 24 CB ILE A 2 -10.011 10.389 15.099 1.00 1.86 C ATOM 25 CG1 ILE A 2 -8.909 11.409 14.795 1.00 2.00 C ATOM 26 CG2 ILE A 2 -9.836 9.866 16.529 1.00 1.88 C ATOM 27 CD1 ILE A 2 -9.303 12.774 15.361 1.00 2.61 C ATOM 0 H ILE A 2 -11.689 8.556 15.106 1.00 1.79 H new ATOM 0 HA ILE A 2 -9.719 9.588 13.085 1.00 1.62 H new ATOM 0 HB ILE A 2 -10.989 10.863 15.011 1.00 1.86 H new ATOM 0 HG12 ILE A 2 -7.966 11.081 15.232 1.00 2.00 H new ATOM 0 HG13 ILE A 2 -8.753 11.482 13.719 1.00 2.00 H new ATOM 0 HG21 ILE A 2 -9.896 10.698 17.231 1.00 1.88 H new ATOM 0 HG22 ILE A 2 -10.623 9.146 16.752 1.00 1.88 H new ATOM 0 HG23 ILE A 2 -8.864 9.382 16.623 1.00 1.88 H new ATOM 0 HD11 ILE A 2 -8.518 13.498 15.144 1.00 2.61 H new ATOM 0 HD12 ILE A 2 -10.236 13.102 14.903 1.00 2.61 H new ATOM 0 HD13 ILE A 2 -9.436 12.696 16.440 1.00 2.61 H new ATOM 39 N SER A 3 -7.598 8.520 13.978 1.00 1.13 N ATOM 40 CA SER A 3 -6.445 7.619 14.294 1.00 0.94 C ATOM 41 C SER A 3 -5.384 8.372 15.110 1.00 1.06 C ATOM 42 O SER A 3 -5.156 8.064 16.264 1.00 1.19 O ATOM 43 CB SER A 3 -5.884 7.192 12.934 1.00 0.82 C ATOM 44 OG SER A 3 -4.572 6.667 13.108 1.00 0.87 O ATOM 0 H SER A 3 -7.373 9.317 13.382 1.00 1.13 H new ATOM 0 HA SER A 3 -6.748 6.760 14.893 1.00 0.94 H new ATOM 0 HB2 SER A 3 -6.531 6.441 12.481 1.00 0.82 H new ATOM 0 HB3 SER A 3 -5.860 8.044 12.254 1.00 0.82 H new ATOM 0 HG SER A 3 -3.971 7.062 12.442 1.00 0.87 H new ATOM 50 N SER A 4 -4.732 9.352 14.511 1.00 1.11 N ATOM 51 CA SER A 4 -3.667 10.151 15.224 1.00 1.33 C ATOM 52 C SER A 4 -2.357 9.357 15.375 1.00 1.35 C ATOM 53 O SER A 4 -1.281 9.920 15.312 1.00 1.57 O ATOM 54 CB SER A 4 -4.246 10.507 16.598 1.00 1.54 C ATOM 55 OG SER A 4 -3.840 11.823 16.950 1.00 1.80 O ATOM 0 H SER A 4 -4.895 9.636 13.545 1.00 1.11 H new ATOM 0 HA SER A 4 -3.413 11.043 14.651 1.00 1.33 H new ATOM 0 HB2 SER A 4 -5.334 10.443 16.575 1.00 1.54 H new ATOM 0 HB3 SER A 4 -3.901 9.794 17.347 1.00 1.54 H new ATOM 0 HG SER A 4 -4.209 12.056 17.827 1.00 1.80 H new ATOM 61 N VAL A 5 -2.434 8.066 15.580 1.00 1.24 N ATOM 62 CA VAL A 5 -1.189 7.249 15.740 1.00 1.40 C ATOM 63 C VAL A 5 -0.615 6.865 14.369 1.00 1.35 C ATOM 64 O VAL A 5 0.577 6.946 14.145 1.00 1.56 O ATOM 65 CB VAL A 5 -1.628 5.999 16.514 1.00 1.46 C ATOM 66 CG1 VAL A 5 -0.456 5.021 16.623 1.00 1.74 C ATOM 67 CG2 VAL A 5 -2.081 6.401 17.920 1.00 1.59 C ATOM 0 H VAL A 5 -3.306 7.541 15.644 1.00 1.24 H new ATOM 0 HA VAL A 5 -0.405 7.797 16.263 1.00 1.40 H new ATOM 0 HB VAL A 5 -2.452 5.521 15.985 1.00 1.46 H new ATOM 0 HG11 VAL A 5 -0.772 4.135 17.173 1.00 1.74 H new ATOM 0 HG12 VAL A 5 -0.130 4.731 15.624 1.00 1.74 H new ATOM 0 HG13 VAL A 5 0.370 5.500 17.149 1.00 1.74 H new ATOM 0 HG21 VAL A 5 -2.393 5.513 18.470 1.00 1.59 H new ATOM 0 HG22 VAL A 5 -1.255 6.881 18.445 1.00 1.59 H new ATOM 0 HG23 VAL A 5 -2.918 7.096 17.848 1.00 1.59 H new ATOM 77 N CYS A 6 -1.455 6.452 13.459 1.00 1.16 N ATOM 78 CA CYS A 6 -0.969 6.063 12.101 1.00 1.20 C ATOM 79 C CYS A 6 -1.762 6.802 11.015 1.00 1.07 C ATOM 80 O CYS A 6 -2.962 6.989 11.122 1.00 1.02 O ATOM 81 CB CYS A 6 -1.189 4.549 12.009 1.00 1.36 C ATOM 82 SG CYS A 6 -2.955 4.165 12.153 1.00 1.39 S ATOM 0 H CYS A 6 -2.462 6.366 13.597 1.00 1.16 H new ATOM 0 HA CYS A 6 0.079 6.324 11.951 1.00 1.20 H new ATOM 0 HB2 CYS A 6 -0.804 4.175 11.060 1.00 1.36 H new ATOM 0 HB3 CYS A 6 -0.634 4.044 12.800 1.00 1.36 H new ATOM 0 HG CYS A 6 -3.617 5.255 12.408 1.00 1.39 H new ATOM 88 N VAL A 7 -1.093 7.224 9.974 1.00 1.10 N ATOM 89 CA VAL A 7 -1.781 7.956 8.870 1.00 1.09 C ATOM 90 C VAL A 7 -1.424 7.319 7.520 1.00 1.15 C ATOM 91 O VAL A 7 -0.500 6.533 7.415 1.00 1.25 O ATOM 92 CB VAL A 7 -1.244 9.393 8.937 1.00 1.09 C ATOM 93 CG1 VAL A 7 -2.094 10.302 8.048 1.00 1.20 C ATOM 94 CG2 VAL A 7 -1.301 9.906 10.380 1.00 1.15 C ATOM 0 H VAL A 7 -0.090 7.091 9.841 1.00 1.10 H new ATOM 0 HA VAL A 7 -2.866 7.924 8.970 1.00 1.09 H new ATOM 0 HB VAL A 7 -0.211 9.400 8.590 1.00 1.09 H new ATOM 0 HG11 VAL A 7 -1.711 11.321 8.098 1.00 1.20 H new ATOM 0 HG12 VAL A 7 -2.051 9.948 7.018 1.00 1.20 H new ATOM 0 HG13 VAL A 7 -3.128 10.286 8.394 1.00 1.20 H new ATOM 0 HG21 VAL A 7 -0.918 10.926 10.419 1.00 1.15 H new ATOM 0 HG22 VAL A 7 -2.333 9.892 10.731 1.00 1.15 H new ATOM 0 HG23 VAL A 7 -0.692 9.265 11.018 1.00 1.15 H new HETATM 104 N SEP A 8 -2.149 7.668 6.491 1.00 1.17 N HETATM 105 CA SEP A 8 -1.866 7.103 5.131 1.00 1.28 C HETATM 106 CB SEP A 8 -2.828 7.826 4.188 1.00 1.44 C HETATM 107 OG SEP A 8 -4.164 7.368 4.429 1.00 1.71 O HETATM 108 C SEP A 8 -0.417 7.385 4.726 1.00 1.13 C HETATM 109 O SEP A 8 0.263 6.524 4.203 1.00 1.19 O HETATM 110 P SEP A 8 -5.360 8.422 4.654 1.00 1.88 P HETATM 111 O1P SEP A 8 -5.108 9.142 5.922 1.00 1.90 O HETATM 112 O2P SEP A 8 -5.549 9.182 3.399 1.00 2.27 O HETATM 113 O3P SEP A 8 -6.637 7.465 4.864 1.00 2.08 O HETATM 0 HB3 SEP A 8 -2.767 8.903 4.344 1.00 1.44 H new HETATM 0 HB2 SEP A 8 -2.549 7.638 3.151 1.00 1.44 H new HETATM 0 HA SEP A 8 -2.001 6.022 5.104 1.00 1.28 H new HETATM 0 H SEP A 8 -2.867 8.384 6.607 1.00 1.17 H new ATOM 119 N SER A 9 0.049 8.588 4.979 1.00 0.99 N ATOM 120 CA SER A 9 1.455 8.982 4.637 1.00 0.87 C ATOM 121 C SER A 9 1.681 8.971 3.123 1.00 0.81 C ATOM 122 O SER A 9 1.537 7.958 2.476 1.00 0.81 O ATOM 123 CB SER A 9 2.362 7.954 5.312 1.00 0.88 C ATOM 124 OG SER A 9 2.045 7.874 6.700 1.00 1.03 O ATOM 0 H SER A 9 -0.499 9.328 5.418 1.00 0.99 H new ATOM 0 HA SER A 9 1.666 9.995 4.980 1.00 0.87 H new ATOM 0 HB2 SER A 9 2.235 6.978 4.843 1.00 0.88 H new ATOM 0 HB3 SER A 9 3.407 8.236 5.183 1.00 0.88 H new ATOM 0 HG SER A 9 1.245 7.321 6.822 1.00 1.03 H new ATOM 130 N TYR A 10 2.061 10.099 2.570 1.00 0.80 N ATOM 131 CA TYR A 10 2.336 10.201 1.100 1.00 0.78 C ATOM 132 C TYR A 10 1.137 9.700 0.254 1.00 0.78 C ATOM 133 O TYR A 10 0.143 9.225 0.773 1.00 0.87 O ATOM 134 CB TYR A 10 3.634 9.379 0.912 1.00 0.69 C ATOM 135 CG TYR A 10 3.447 8.199 -0.009 1.00 0.57 C ATOM 136 CD1 TYR A 10 3.627 8.362 -1.382 1.00 0.54 C ATOM 137 CD2 TYR A 10 3.115 6.945 0.512 1.00 0.57 C ATOM 138 CE1 TYR A 10 3.471 7.272 -2.242 1.00 0.50 C ATOM 139 CE2 TYR A 10 2.956 5.853 -0.345 1.00 0.56 C ATOM 140 CZ TYR A 10 3.134 6.016 -1.724 1.00 0.51 C ATOM 141 OH TYR A 10 2.972 4.940 -2.572 1.00 0.57 O ATOM 0 H TYR A 10 2.195 10.969 3.085 1.00 0.80 H new ATOM 0 HA TYR A 10 2.467 11.225 0.752 1.00 0.78 H new ATOM 0 HB2 TYR A 10 4.415 10.026 0.513 1.00 0.69 H new ATOM 0 HB3 TYR A 10 3.979 9.025 1.884 1.00 0.69 H new ATOM 0 HD1 TYR A 10 3.887 9.331 -1.781 1.00 0.54 H new ATOM 0 HD2 TYR A 10 2.981 6.820 1.576 1.00 0.57 H new ATOM 0 HE1 TYR A 10 3.610 7.398 -3.305 1.00 0.50 H new ATOM 0 HE2 TYR A 10 2.696 4.884 0.056 1.00 0.56 H new ATOM 0 HH TYR A 10 2.740 4.144 -2.050 1.00 0.57 H new ATOM 151 N ARG A 11 1.211 9.848 -1.045 1.00 0.73 N ATOM 152 CA ARG A 11 0.080 9.413 -1.927 1.00 0.76 C ATOM 153 C ARG A 11 0.197 7.914 -2.251 1.00 0.66 C ATOM 154 O ARG A 11 0.509 7.115 -1.391 1.00 0.66 O ATOM 155 CB ARG A 11 0.220 10.282 -3.186 1.00 0.77 C ATOM 156 CG ARG A 11 0.032 11.760 -2.822 1.00 1.00 C ATOM 157 CD ARG A 11 -1.409 12.002 -2.357 1.00 1.15 C ATOM 158 NE ARG A 11 -1.336 12.050 -0.865 1.00 1.25 N ATOM 159 CZ ARG A 11 -2.343 11.641 -0.148 1.00 1.37 C ATOM 160 NH1 ARG A 11 -3.450 12.330 -0.129 1.00 1.63 N ATOM 161 NH2 ARG A 11 -2.242 10.547 0.554 1.00 1.29 N ATOM 0 H ARG A 11 2.008 10.253 -1.536 1.00 0.73 H new ATOM 0 HA ARG A 11 -0.896 9.539 -1.459 1.00 0.76 H new ATOM 0 HB2 ARG A 11 1.201 10.131 -3.636 1.00 0.77 H new ATOM 0 HB3 ARG A 11 -0.520 9.984 -3.929 1.00 0.77 H new ATOM 0 HG2 ARG A 11 0.730 12.041 -2.034 1.00 1.00 H new ATOM 0 HG3 ARG A 11 0.256 12.388 -3.685 1.00 1.00 H new ATOM 0 HD2 ARG A 11 -1.802 12.934 -2.762 1.00 1.15 H new ATOM 0 HD3 ARG A 11 -2.071 11.204 -2.693 1.00 1.15 H new ATOM 0 HE ARG A 11 -0.496 12.404 -0.408 1.00 1.25 H new ATOM 0 HH11 ARG A 11 -3.526 13.188 -0.675 1.00 1.63 H new ATOM 0 HH12 ARG A 11 -4.240 12.011 0.432 1.00 1.63 H new ATOM 0 HH21 ARG A 11 -1.374 10.011 0.542 1.00 1.29 H new ATOM 0 HH22 ARG A 11 -3.031 10.227 1.116 1.00 1.29 H new ATOM 175 N GLY A 12 -0.041 7.524 -3.481 1.00 0.63 N ATOM 176 CA GLY A 12 0.077 6.080 -3.852 1.00 0.64 C ATOM 177 C GLY A 12 1.165 5.938 -4.917 1.00 0.56 C ATOM 178 O GLY A 12 1.216 4.967 -5.649 1.00 0.64 O ATOM 0 H GLY A 12 -0.312 8.145 -4.244 1.00 0.63 H new ATOM 0 HA2 GLY A 12 0.326 5.483 -2.975 1.00 0.64 H new ATOM 0 HA3 GLY A 12 -0.875 5.708 -4.231 1.00 0.64 H new ATOM 182 N ARG A 13 2.030 6.916 -5.009 1.00 0.51 N ATOM 183 CA ARG A 13 3.116 6.884 -6.023 1.00 0.55 C ATOM 184 C ARG A 13 4.488 6.740 -5.344 1.00 0.54 C ATOM 185 O ARG A 13 5.319 7.630 -5.391 1.00 0.61 O ATOM 186 CB ARG A 13 2.979 8.224 -6.762 1.00 0.68 C ATOM 187 CG ARG A 13 3.090 9.401 -5.779 1.00 0.75 C ATOM 188 CD ARG A 13 3.364 10.696 -6.552 1.00 0.96 C ATOM 189 NE ARG A 13 4.770 10.571 -7.039 1.00 1.04 N ATOM 190 CZ ARG A 13 5.764 10.921 -6.271 1.00 1.13 C ATOM 191 NH1 ARG A 13 6.199 12.148 -6.290 1.00 1.38 N ATOM 192 NH2 ARG A 13 6.317 10.043 -5.488 1.00 1.00 N ATOM 0 H ARG A 13 2.026 7.745 -4.414 1.00 0.51 H new ATOM 0 HA ARG A 13 3.039 6.036 -6.704 1.00 0.55 H new ATOM 0 HB2 ARG A 13 3.754 8.306 -7.524 1.00 0.68 H new ATOM 0 HB3 ARG A 13 2.020 8.264 -7.278 1.00 0.68 H new ATOM 0 HG2 ARG A 13 2.168 9.497 -5.206 1.00 0.75 H new ATOM 0 HG3 ARG A 13 3.892 9.216 -5.064 1.00 0.75 H new ATOM 0 HD2 ARG A 13 2.668 10.813 -7.383 1.00 0.96 H new ATOM 0 HD3 ARG A 13 3.245 11.570 -5.911 1.00 0.96 H new ATOM 0 HE ARG A 13 4.953 10.211 -7.975 1.00 1.04 H new ATOM 0 HH11 ARG A 13 5.762 12.834 -6.905 1.00 1.38 H new ATOM 0 HH12 ARG A 13 6.976 12.423 -5.690 1.00 1.38 H new ATOM 0 HH21 ARG A 13 5.973 9.083 -5.475 1.00 1.00 H new ATOM 0 HH22 ARG A 13 7.095 10.314 -4.886 1.00 1.00 H new ATOM 206 N LYS A 14 4.724 5.618 -4.708 1.00 0.51 N ATOM 207 CA LYS A 14 6.034 5.390 -4.009 1.00 0.52 C ATOM 208 C LYS A 14 7.180 5.174 -5.015 1.00 0.61 C ATOM 209 O LYS A 14 7.841 4.151 -5.015 1.00 0.69 O ATOM 210 CB LYS A 14 5.846 4.144 -3.108 1.00 0.57 C ATOM 211 CG LYS A 14 4.960 3.058 -3.761 1.00 0.64 C ATOM 212 CD LYS A 14 5.453 2.724 -5.173 1.00 0.75 C ATOM 213 CE LYS A 14 4.605 1.589 -5.756 1.00 1.04 C ATOM 214 NZ LYS A 14 3.433 2.261 -6.393 1.00 1.51 N ATOM 0 H LYS A 14 4.063 4.844 -4.641 1.00 0.51 H new ATOM 0 HA LYS A 14 6.309 6.263 -3.418 1.00 0.52 H new ATOM 0 HB2 LYS A 14 6.822 3.718 -2.877 1.00 0.57 H new ATOM 0 HB3 LYS A 14 5.399 4.450 -2.162 1.00 0.57 H new ATOM 0 HG2 LYS A 14 4.969 2.158 -3.146 1.00 0.64 H new ATOM 0 HG3 LYS A 14 3.927 3.404 -3.805 1.00 0.64 H new ATOM 0 HD2 LYS A 14 5.387 3.606 -5.811 1.00 0.75 H new ATOM 0 HD3 LYS A 14 6.502 2.430 -5.143 1.00 0.75 H new ATOM 0 HE2 LYS A 14 5.171 1.010 -6.486 1.00 1.04 H new ATOM 0 HE3 LYS A 14 4.286 0.896 -4.977 1.00 1.04 H new ATOM 0 HZ1 LYS A 14 2.808 1.544 -6.814 1.00 1.51 H new ATOM 0 HZ2 LYS A 14 2.908 2.799 -5.674 1.00 1.51 H new ATOM 0 HZ3 LYS A 14 3.766 2.909 -7.136 1.00 1.51 H new ATOM 228 N SER A 15 7.430 6.139 -5.862 1.00 0.68 N ATOM 229 CA SER A 15 8.536 6.007 -6.861 1.00 0.84 C ATOM 230 C SER A 15 9.694 6.943 -6.491 1.00 0.87 C ATOM 231 O SER A 15 9.692 8.111 -6.831 1.00 1.08 O ATOM 232 CB SER A 15 7.916 6.413 -8.198 1.00 0.96 C ATOM 233 OG SER A 15 8.781 6.016 -9.255 1.00 1.21 O ATOM 0 H SER A 15 6.914 7.018 -5.906 1.00 0.68 H new ATOM 0 HA SER A 15 8.945 4.997 -6.897 1.00 0.84 H new ATOM 0 HB2 SER A 15 6.939 5.945 -8.316 1.00 0.96 H new ATOM 0 HB3 SER A 15 7.758 7.491 -8.227 1.00 0.96 H new ATOM 0 HG SER A 15 8.387 6.273 -10.115 1.00 1.21 H new ATOM 239 N GLY A 16 10.679 6.436 -5.792 1.00 0.82 N ATOM 240 CA GLY A 16 11.839 7.290 -5.390 1.00 0.88 C ATOM 241 C GLY A 16 11.798 7.524 -3.878 1.00 0.79 C ATOM 242 O GLY A 16 11.180 8.457 -3.403 1.00 0.84 O ATOM 0 H GLY A 16 10.730 5.466 -5.482 1.00 0.82 H new ATOM 0 HA2 GLY A 16 12.775 6.806 -5.669 1.00 0.88 H new ATOM 0 HA3 GLY A 16 11.803 8.243 -5.918 1.00 0.88 H new ATOM 246 N ASN A 17 12.448 6.678 -3.120 1.00 0.75 N ATOM 247 CA ASN A 17 12.448 6.842 -1.635 1.00 0.69 C ATOM 248 C ASN A 17 13.626 6.080 -1.010 1.00 0.65 C ATOM 249 O ASN A 17 14.465 5.536 -1.705 1.00 0.71 O ATOM 250 CB ASN A 17 11.115 6.244 -1.179 1.00 0.70 C ATOM 251 CG ASN A 17 10.483 7.150 -0.121 1.00 0.77 C ATOM 252 OD1 ASN A 17 10.808 7.058 1.045 1.00 0.83 O ATOM 253 ND2 ASN A 17 9.589 8.027 -0.479 1.00 1.03 N ATOM 0 H ASN A 17 12.980 5.879 -3.466 1.00 0.75 H new ATOM 0 HA ASN A 17 12.557 7.884 -1.333 1.00 0.69 H new ATOM 0 HB2 ASN A 17 10.442 6.137 -2.030 1.00 0.70 H new ATOM 0 HB3 ASN A 17 11.273 5.246 -0.771 1.00 0.70 H new ATOM 0 HD21 ASN A 17 9.163 8.635 0.220 1.00 1.03 H new ATOM 0 HD22 ASN A 17 9.315 8.105 -1.458 1.00 1.03 H new ATOM 260 N LYS A 18 13.690 6.037 0.299 1.00 0.65 N ATOM 261 CA LYS A 18 14.805 5.311 0.981 1.00 0.65 C ATOM 262 C LYS A 18 14.695 3.798 0.723 1.00 0.69 C ATOM 263 O LYS A 18 13.784 3.153 1.210 1.00 0.82 O ATOM 264 CB LYS A 18 14.620 5.623 2.469 1.00 0.74 C ATOM 265 CG LYS A 18 15.984 5.679 3.154 1.00 0.80 C ATOM 266 CD LYS A 18 15.911 4.973 4.513 1.00 0.93 C ATOM 267 CE LYS A 18 16.681 3.649 4.450 1.00 0.94 C ATOM 268 NZ LYS A 18 15.710 2.645 3.914 1.00 1.07 N ATOM 0 H LYS A 18 13.015 6.475 0.926 1.00 0.65 H new ATOM 0 HA LYS A 18 15.786 5.618 0.617 1.00 0.65 H new ATOM 0 HB2 LYS A 18 14.102 6.574 2.590 1.00 0.74 H new ATOM 0 HB3 LYS A 18 13.998 4.860 2.936 1.00 0.74 H new ATOM 0 HG2 LYS A 18 16.737 5.202 2.526 1.00 0.80 H new ATOM 0 HG3 LYS A 18 16.292 6.716 3.288 1.00 0.80 H new ATOM 0 HD2 LYS A 18 16.332 5.613 5.289 1.00 0.93 H new ATOM 0 HD3 LYS A 18 14.871 4.787 4.782 1.00 0.93 H new ATOM 0 HE2 LYS A 18 17.554 3.734 3.803 1.00 0.94 H new ATOM 0 HE3 LYS A 18 17.042 3.358 5.437 1.00 0.94 H new ATOM 0 HZ1 LYS A 18 15.769 1.771 4.475 1.00 1.07 H new ATOM 0 HZ2 LYS A 18 14.745 3.030 3.972 1.00 1.07 H new ATOM 0 HZ3 LYS A 18 15.940 2.435 2.922 1.00 1.07 H new ATOM 282 N PRO A 19 15.633 3.282 -0.042 1.00 0.69 N ATOM 283 CA PRO A 19 15.599 1.820 -0.348 1.00 0.78 C ATOM 284 C PRO A 19 15.932 0.988 0.901 1.00 0.85 C ATOM 285 O PRO A 19 16.553 1.480 1.827 1.00 0.86 O ATOM 286 CB PRO A 19 16.674 1.642 -1.418 1.00 0.79 C ATOM 287 CG PRO A 19 17.617 2.778 -1.207 1.00 0.73 C ATOM 288 CD PRO A 19 16.810 3.921 -0.655 1.00 0.65 C ATOM 0 HA PRO A 19 14.616 1.486 -0.678 1.00 0.78 H new ATOM 0 HB2 PRO A 19 17.181 0.683 -1.313 1.00 0.79 H new ATOM 0 HB3 PRO A 19 16.243 1.667 -2.419 1.00 0.79 H new ATOM 0 HG2 PRO A 19 18.411 2.497 -0.515 1.00 0.73 H new ATOM 0 HG3 PRO A 19 18.096 3.061 -2.144 1.00 0.73 H new ATOM 0 HD2 PRO A 19 17.380 4.490 0.079 1.00 0.65 H new ATOM 0 HD3 PRO A 19 16.519 4.617 -1.442 1.00 0.65 H new ATOM 296 N PRO A 20 15.509 -0.256 0.881 1.00 0.96 N ATOM 297 CA PRO A 20 15.794 -1.138 2.053 1.00 1.07 C ATOM 298 C PRO A 20 17.297 -1.444 2.153 1.00 1.04 C ATOM 299 O PRO A 20 17.856 -1.480 3.232 1.00 1.25 O ATOM 300 CB PRO A 20 14.991 -2.405 1.766 1.00 1.24 C ATOM 301 CG PRO A 20 14.830 -2.428 0.284 1.00 1.22 C ATOM 302 CD PRO A 20 14.782 -0.994 -0.167 1.00 1.11 C ATOM 0 HA PRO A 20 15.520 -0.679 3.003 1.00 1.07 H new ATOM 0 HB2 PRO A 20 15.514 -3.293 2.121 1.00 1.24 H new ATOM 0 HB3 PRO A 20 14.024 -2.382 2.268 1.00 1.24 H new ATOM 0 HG2 PRO A 20 15.660 -2.955 -0.187 1.00 1.22 H new ATOM 0 HG3 PRO A 20 13.918 -2.953 0.002 1.00 1.22 H new ATOM 0 HD2 PRO A 20 15.253 -0.868 -1.142 1.00 1.11 H new ATOM 0 HD3 PRO A 20 13.755 -0.641 -0.262 1.00 1.11 H new ATOM 310 N SER A 21 17.953 -1.654 1.037 1.00 1.04 N ATOM 311 CA SER A 21 19.419 -1.948 1.061 1.00 1.06 C ATOM 312 C SER A 21 20.186 -0.881 0.269 1.00 0.96 C ATOM 313 O SER A 21 19.620 -0.178 -0.548 1.00 0.97 O ATOM 314 CB SER A 21 19.561 -3.318 0.394 1.00 1.17 C ATOM 315 OG SER A 21 20.941 -3.650 0.292 1.00 1.31 O ATOM 0 H SER A 21 17.534 -1.634 0.107 1.00 1.04 H new ATOM 0 HA SER A 21 19.824 -1.945 2.073 1.00 1.06 H new ATOM 0 HB2 SER A 21 19.035 -4.075 0.976 1.00 1.17 H new ATOM 0 HB3 SER A 21 19.105 -3.303 -0.596 1.00 1.17 H new ATOM 0 HG SER A 21 21.036 -4.528 -0.133 1.00 1.31 H new ATOM 321 N LYS A 22 21.471 -0.759 0.497 1.00 1.06 N ATOM 322 CA LYS A 22 22.272 0.263 -0.250 1.00 1.07 C ATOM 323 C LYS A 22 22.821 -0.334 -1.557 1.00 1.06 C ATOM 324 O LYS A 22 23.988 -0.198 -1.876 1.00 1.22 O ATOM 325 CB LYS A 22 23.412 0.650 0.701 1.00 1.30 C ATOM 326 CG LYS A 22 23.875 2.077 0.390 1.00 1.25 C ATOM 327 CD LYS A 22 24.449 2.721 1.657 1.00 1.33 C ATOM 328 CE LYS A 22 23.312 3.314 2.498 1.00 1.20 C ATOM 329 NZ LYS A 22 23.601 4.777 2.573 1.00 1.19 N ATOM 0 H LYS A 22 21.999 -1.320 1.165 1.00 1.06 H new ATOM 0 HA LYS A 22 21.674 1.129 -0.534 1.00 1.07 H new ATOM 0 HB2 LYS A 22 23.075 0.583 1.736 1.00 1.30 H new ATOM 0 HB3 LYS A 22 24.244 -0.046 0.591 1.00 1.30 H new ATOM 0 HG2 LYS A 22 24.630 2.062 -0.396 1.00 1.25 H new ATOM 0 HG3 LYS A 22 23.039 2.668 0.017 1.00 1.25 H new ATOM 0 HD2 LYS A 22 24.995 1.978 2.239 1.00 1.33 H new ATOM 0 HD3 LYS A 22 25.161 3.502 1.389 1.00 1.33 H new ATOM 0 HE2 LYS A 22 22.342 3.128 2.036 1.00 1.20 H new ATOM 0 HE3 LYS A 22 23.283 2.867 3.492 1.00 1.20 H new ATOM 0 HZ1 LYS A 22 22.990 5.215 3.292 1.00 1.19 H new ATOM 0 HZ2 LYS A 22 24.598 4.921 2.831 1.00 1.19 H new ATOM 0 HZ3 LYS A 22 23.416 5.215 1.648 1.00 1.19 H new ATOM 343 N THR A 23 21.977 -0.986 -2.318 1.00 0.94 N ATOM 344 CA THR A 23 22.427 -1.591 -3.613 1.00 1.03 C ATOM 345 C THR A 23 21.882 -0.790 -4.811 1.00 0.98 C ATOM 346 O THR A 23 22.407 -0.870 -5.906 1.00 1.15 O ATOM 347 CB THR A 23 21.865 -3.023 -3.607 1.00 1.07 C ATOM 348 OG1 THR A 23 22.491 -3.779 -4.635 1.00 1.35 O ATOM 349 CG2 THR A 23 20.350 -3.001 -3.840 1.00 1.19 C ATOM 0 H THR A 23 20.991 -1.127 -2.098 1.00 0.94 H new ATOM 0 HA THR A 23 23.513 -1.583 -3.709 1.00 1.03 H new ATOM 0 HB THR A 23 22.066 -3.479 -2.638 1.00 1.07 H new ATOM 0 HG1 THR A 23 22.136 -4.692 -4.632 1.00 1.35 H new ATOM 0 HG21 THR A 23 19.966 -4.021 -3.833 1.00 1.19 H new ATOM 0 HG22 THR A 23 19.868 -2.427 -3.049 1.00 1.19 H new ATOM 0 HG23 THR A 23 20.137 -2.539 -4.804 1.00 1.19 H new ATOM 357 N CYS A 24 20.838 -0.019 -4.607 1.00 0.85 N ATOM 358 CA CYS A 24 20.259 0.790 -5.720 1.00 0.87 C ATOM 359 C CYS A 24 19.767 2.137 -5.177 1.00 0.78 C ATOM 360 O CYS A 24 19.066 2.191 -4.182 1.00 0.74 O ATOM 361 CB CYS A 24 19.087 -0.041 -6.249 1.00 0.97 C ATOM 362 SG CYS A 24 18.522 0.647 -7.825 1.00 1.36 S ATOM 0 H CYS A 24 20.362 0.082 -3.711 1.00 0.85 H new ATOM 0 HA CYS A 24 20.985 1.004 -6.504 1.00 0.87 H new ATOM 0 HB2 CYS A 24 19.394 -1.078 -6.382 1.00 0.97 H new ATOM 0 HB3 CYS A 24 18.271 -0.040 -5.526 1.00 0.97 H new ATOM 0 HG CYS A 24 17.528 -0.060 -8.276 1.00 1.36 H new ATOM 368 N LEU A 25 20.137 3.221 -5.822 1.00 0.83 N ATOM 369 CA LEU A 25 19.709 4.584 -5.358 1.00 0.82 C ATOM 370 C LEU A 25 20.182 4.845 -3.917 1.00 0.72 C ATOM 371 O LEU A 25 20.925 4.069 -3.344 1.00 0.77 O ATOM 372 CB LEU A 25 18.177 4.585 -5.447 1.00 0.88 C ATOM 373 CG LEU A 25 17.746 5.017 -6.851 1.00 1.10 C ATOM 374 CD1 LEU A 25 16.432 4.325 -7.217 1.00 1.40 C ATOM 375 CD2 LEU A 25 17.546 6.533 -6.881 1.00 1.23 C ATOM 0 H LEU A 25 20.722 3.220 -6.657 1.00 0.83 H new ATOM 0 HA LEU A 25 20.145 5.375 -5.969 1.00 0.82 H new ATOM 0 HB2 LEU A 25 17.789 3.591 -5.226 1.00 0.88 H new ATOM 0 HB3 LEU A 25 17.760 5.263 -4.702 1.00 0.88 H new ATOM 0 HG LEU A 25 18.518 4.737 -7.568 1.00 1.10 H new ATOM 0 HD11 LEU A 25 16.125 4.633 -8.217 1.00 1.40 H new ATOM 0 HD12 LEU A 25 16.572 3.244 -7.197 1.00 1.40 H new ATOM 0 HD13 LEU A 25 15.661 4.604 -6.499 1.00 1.40 H new ATOM 0 HD21 LEU A 25 17.239 6.840 -7.881 1.00 1.23 H new ATOM 0 HD22 LEU A 25 16.775 6.813 -6.163 1.00 1.23 H new ATOM 0 HD23 LEU A 25 18.481 7.029 -6.620 1.00 1.23 H new ATOM 387 N LYS A 26 19.765 5.940 -3.334 1.00 0.68 N ATOM 388 CA LYS A 26 20.193 6.263 -1.939 1.00 0.71 C ATOM 389 C LYS A 26 18.972 6.618 -1.079 1.00 0.61 C ATOM 390 O LYS A 26 17.841 6.512 -1.513 1.00 0.54 O ATOM 391 CB LYS A 26 21.117 7.476 -2.083 1.00 0.92 C ATOM 392 CG LYS A 26 22.477 7.033 -2.634 1.00 1.12 C ATOM 393 CD LYS A 26 22.518 7.231 -4.155 1.00 1.27 C ATOM 394 CE LYS A 26 22.275 8.705 -4.500 1.00 1.40 C ATOM 395 NZ LYS A 26 21.100 8.701 -5.420 1.00 1.46 N ATOM 0 H LYS A 26 19.145 6.626 -3.765 1.00 0.68 H new ATOM 0 HA LYS A 26 20.691 5.424 -1.453 1.00 0.71 H new ATOM 0 HB2 LYS A 26 20.666 8.210 -2.750 1.00 0.92 H new ATOM 0 HB3 LYS A 26 21.247 7.962 -1.116 1.00 0.92 H new ATOM 0 HG2 LYS A 26 23.274 7.608 -2.163 1.00 1.12 H new ATOM 0 HG3 LYS A 26 22.653 5.985 -2.391 1.00 1.12 H new ATOM 0 HD2 LYS A 26 23.485 6.912 -4.545 1.00 1.27 H new ATOM 0 HD3 LYS A 26 21.761 6.608 -4.631 1.00 1.27 H new ATOM 0 HE2 LYS A 26 22.072 9.291 -3.604 1.00 1.40 H new ATOM 0 HE3 LYS A 26 23.149 9.147 -4.979 1.00 1.40 H new ATOM 0 HZ1 LYS A 26 20.696 9.658 -5.471 1.00 1.46 H new ATOM 0 HZ2 LYS A 26 21.403 8.402 -6.369 1.00 1.46 H new ATOM 0 HZ3 LYS A 26 20.381 8.041 -5.062 1.00 1.46 H new ATOM 409 N GLU A 27 19.201 7.037 0.138 1.00 0.70 N ATOM 410 CA GLU A 27 18.070 7.406 1.047 1.00 0.73 C ATOM 411 C GLU A 27 17.456 8.749 0.618 1.00 0.70 C ATOM 412 O GLU A 27 17.510 9.732 1.337 1.00 0.87 O ATOM 413 CB GLU A 27 18.708 7.507 2.438 1.00 0.92 C ATOM 414 CG GLU A 27 19.242 6.130 2.862 1.00 0.97 C ATOM 415 CD GLU A 27 20.772 6.108 2.777 1.00 1.03 C ATOM 416 OE1 GLU A 27 21.294 6.215 1.678 1.00 1.07 O ATOM 417 OE2 GLU A 27 21.402 5.971 3.814 1.00 1.24 O ATOM 0 H GLU A 27 20.130 7.141 0.546 1.00 0.70 H new ATOM 0 HA GLU A 27 17.259 6.678 1.025 1.00 0.73 H new ATOM 0 HB2 GLU A 27 19.520 8.235 2.425 1.00 0.92 H new ATOM 0 HB3 GLU A 27 17.974 7.862 3.161 1.00 0.92 H new ATOM 0 HG2 GLU A 27 18.924 5.906 3.880 1.00 0.97 H new ATOM 0 HG3 GLU A 27 18.823 5.356 2.219 1.00 0.97 H new ATOM 424 N GLU A 28 16.880 8.792 -0.558 1.00 0.56 N ATOM 425 CA GLU A 28 16.266 10.058 -1.064 1.00 0.57 C ATOM 426 C GLU A 28 14.737 10.004 -0.931 1.00 0.58 C ATOM 427 O GLU A 28 14.183 9.062 -0.392 1.00 0.84 O ATOM 428 CB GLU A 28 16.672 10.126 -2.542 1.00 0.58 C ATOM 429 CG GLU A 28 18.184 9.908 -2.680 1.00 0.75 C ATOM 430 CD GLU A 28 18.510 9.427 -4.093 1.00 0.94 C ATOM 431 OE1 GLU A 28 18.703 10.267 -4.956 1.00 1.17 O ATOM 432 OE2 GLU A 28 18.579 8.224 -4.288 1.00 1.57 O ATOM 0 H GLU A 28 16.809 7.998 -1.194 1.00 0.56 H new ATOM 0 HA GLU A 28 16.600 10.931 -0.503 1.00 0.57 H new ATOM 0 HB2 GLU A 28 16.133 9.368 -3.111 1.00 0.58 H new ATOM 0 HB3 GLU A 28 16.396 11.094 -2.960 1.00 0.58 H new ATOM 0 HG2 GLU A 28 18.715 10.836 -2.470 1.00 0.75 H new ATOM 0 HG3 GLU A 28 18.523 9.174 -1.949 1.00 0.75 H new ATOM 439 N MET A 29 14.053 11.008 -1.421 1.00 0.72 N ATOM 440 CA MET A 29 12.560 11.022 -1.330 1.00 0.92 C ATOM 441 C MET A 29 11.963 11.806 -2.506 1.00 1.04 C ATOM 442 O MET A 29 12.238 12.979 -2.682 1.00 1.18 O ATOM 443 CB MET A 29 12.248 11.717 -0.001 1.00 1.15 C ATOM 444 CG MET A 29 11.043 11.045 0.662 1.00 1.53 C ATOM 445 SD MET A 29 9.600 12.132 0.536 1.00 2.25 S ATOM 446 CE MET A 29 8.844 11.350 -0.911 1.00 3.42 C ATOM 0 H MET A 29 14.465 11.820 -1.881 1.00 0.72 H new ATOM 0 HA MET A 29 12.135 10.019 -1.372 1.00 0.92 H new ATOM 0 HB2 MET A 29 13.114 11.666 0.659 1.00 1.15 H new ATOM 0 HB3 MET A 29 12.039 12.773 -0.172 1.00 1.15 H new ATOM 0 HG2 MET A 29 10.835 10.090 0.180 1.00 1.53 H new ATOM 0 HG3 MET A 29 11.262 10.833 1.709 1.00 1.53 H new ATOM 0 HE1 MET A 29 8.651 12.105 -1.673 1.00 3.42 H new ATOM 0 HE2 MET A 29 9.520 10.595 -1.311 1.00 3.42 H new ATOM 0 HE3 MET A 29 7.905 10.879 -0.621 1.00 3.42 H new ATOM 456 N ALA A 30 11.153 11.166 -3.311 1.00 1.07 N ATOM 457 CA ALA A 30 10.533 11.863 -4.479 1.00 1.27 C ATOM 458 C ALA A 30 9.002 11.755 -4.420 1.00 1.34 C ATOM 459 O ALA A 30 8.509 10.694 -4.065 1.00 1.16 O ATOM 460 CB ALA A 30 11.079 11.134 -5.708 1.00 1.31 C ATOM 461 OXT ALA A 30 8.345 12.734 -4.738 1.00 1.62 O ATOM 0 H ALA A 30 10.893 10.185 -3.209 1.00 1.07 H new ATOM 0 HA ALA A 30 10.769 12.927 -4.496 1.00 1.27 H new ATOM 0 HB1 ALA A 30 10.670 11.587 -6.611 1.00 1.31 H new ATOM 0 HB2 ALA A 30 12.166 11.211 -5.724 1.00 1.31 H new ATOM 0 HB3 ALA A 30 10.790 10.084 -5.666 1.00 1.31 H new TER 467 ALA A 30