USER MOD reduce.3.24.130724 H: found=0, std=0, add=236, rem=0, adj=13 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 21 SER OG : rot -149:sc= 0.936 USER MOD Set 1.2: A 22 LYS NZ :NH3+ 180:sc= 1.92 (180deg=1.15) USER MOD Set 2.1: A 18 LYS NZ :NH3+ 170:sc= 2.69 (180deg=0.805) USER MOD Set 2.2: A 23 THR OG1 : rot -169:sc= 0.846 USER MOD Set 3.1: A 10 TYR OH : rot 30:sc= -0.692 USER MOD Set 3.2: A 14 LYS NZ :NH3+ 159:sc= 2.37 (180deg=0.311) USER MOD Single : A 1 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 1 MET N :NH3+ 159:sc= 0.0079 (180deg=0) USER MOD Single : A 3 SER OG : rot -38:sc= 1.17 USER MOD Single : A 4 SER OG : rot 180:sc= -0.0188 USER MOD Single : A 6 CYS SG : rot 18:sc=-0.00488 USER MOD Single : A 9 SER OG : rot 77:sc= 0.00108 USER MOD Single : A 15 SER OG : rot 180:sc= 0 USER MOD Single : A 17 ASN : amide:sc= -0.0631 K(o=-0.063,f=-0.92) USER MOD Single : A 24 CYS SG : rot 53:sc=-0.00704 USER MOD Single : A 26 LYS NZ :NH3+ -178:sc= 1.12 (180deg=1.07) USER MOD Single : A 29 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N MET A 1 -10.827 12.193 16.721 1.00 3.23 N ATOM 2 CA MET A 1 -9.880 11.151 16.216 1.00 2.47 C ATOM 3 C MET A 1 -8.585 11.805 15.713 1.00 2.16 C ATOM 4 O MET A 1 -8.584 12.944 15.287 1.00 2.59 O ATOM 5 CB MET A 1 -10.618 10.462 15.061 1.00 2.71 C ATOM 6 CG MET A 1 -10.916 9.007 15.434 1.00 2.75 C ATOM 7 SD MET A 1 -12.085 8.962 16.815 1.00 3.22 S ATOM 8 CE MET A 1 -12.184 7.162 16.971 1.00 3.59 C ATOM 0 H1 MET A 1 -11.795 11.812 16.722 1.00 3.23 H new ATOM 0 H2 MET A 1 -10.561 12.464 17.689 1.00 3.23 H new ATOM 0 H3 MET A 1 -10.785 13.029 16.103 1.00 3.23 H new ATOM 0 HA MET A 1 -9.596 10.444 16.996 1.00 2.47 H new ATOM 0 HB2 MET A 1 -11.547 10.989 14.844 1.00 2.71 H new ATOM 0 HB3 MET A 1 -10.012 10.499 14.156 1.00 2.71 H new ATOM 0 HG2 MET A 1 -11.331 8.479 14.576 1.00 2.75 H new ATOM 0 HG3 MET A 1 -9.994 8.495 15.708 1.00 2.75 H new ATOM 0 HE1 MET A 1 -12.866 6.904 17.781 1.00 3.59 H new ATOM 0 HE2 MET A 1 -12.552 6.736 16.038 1.00 3.59 H new ATOM 0 HE3 MET A 1 -11.194 6.761 17.188 1.00 3.59 H new ATOM 20 N ILE A 2 -7.487 11.090 15.759 1.00 1.72 N ATOM 21 CA ILE A 2 -6.187 11.666 15.283 1.00 1.88 C ATOM 22 C ILE A 2 -5.424 10.636 14.439 1.00 1.58 C ATOM 23 O ILE A 2 -5.570 9.441 14.619 1.00 1.58 O ATOM 24 CB ILE A 2 -5.393 12.016 16.553 1.00 2.14 C ATOM 25 CG1 ILE A 2 -5.288 10.787 17.466 1.00 1.95 C ATOM 26 CG2 ILE A 2 -6.096 13.148 17.306 1.00 2.58 C ATOM 27 CD1 ILE A 2 -3.951 10.815 18.210 1.00 2.55 C ATOM 0 H ILE A 2 -7.433 10.132 16.105 1.00 1.72 H new ATOM 0 HA ILE A 2 -6.342 12.543 14.655 1.00 1.88 H new ATOM 0 HB ILE A 2 -4.391 12.335 16.265 1.00 2.14 H new ATOM 0 HG12 ILE A 2 -6.113 10.779 18.179 1.00 1.95 H new ATOM 0 HG13 ILE A 2 -5.368 9.874 16.875 1.00 1.95 H new ATOM 0 HG21 ILE A 2 -5.531 13.393 18.205 1.00 2.58 H new ATOM 0 HG22 ILE A 2 -6.158 14.028 16.665 1.00 2.58 H new ATOM 0 HG23 ILE A 2 -7.101 12.831 17.585 1.00 2.58 H new ATOM 0 HD11 ILE A 2 -3.877 9.942 18.858 1.00 2.55 H new ATOM 0 HD12 ILE A 2 -3.133 10.802 17.489 1.00 2.55 H new ATOM 0 HD13 ILE A 2 -3.889 11.721 18.813 1.00 2.55 H new ATOM 39 N SER A 3 -4.608 11.092 13.523 1.00 1.66 N ATOM 40 CA SER A 3 -3.828 10.143 12.667 1.00 1.48 C ATOM 41 C SER A 3 -2.337 10.184 13.040 1.00 1.47 C ATOM 42 O SER A 3 -1.472 10.184 12.185 1.00 1.62 O ATOM 43 CB SER A 3 -4.044 10.633 11.230 1.00 1.76 C ATOM 44 OG SER A 3 -4.708 9.620 10.481 1.00 1.91 O ATOM 0 H SER A 3 -4.447 12.080 13.330 1.00 1.66 H new ATOM 0 HA SER A 3 -4.152 9.110 12.796 1.00 1.48 H new ATOM 0 HB2 SER A 3 -4.637 11.548 11.231 1.00 1.76 H new ATOM 0 HB3 SER A 3 -3.087 10.874 10.768 1.00 1.76 H new ATOM 0 HG SER A 3 -4.366 8.740 10.746 1.00 1.91 H new ATOM 50 N SER A 4 -2.032 10.219 14.315 1.00 1.68 N ATOM 51 CA SER A 4 -0.597 10.262 14.748 1.00 2.22 C ATOM 52 C SER A 4 0.048 8.879 14.603 1.00 2.50 C ATOM 53 O SER A 4 1.131 8.746 14.068 1.00 3.02 O ATOM 54 CB SER A 4 -0.629 10.691 16.217 1.00 2.54 C ATOM 55 OG SER A 4 -1.231 11.976 16.319 1.00 2.87 O ATOM 0 H SER A 4 -2.713 10.220 15.075 1.00 1.68 H new ATOM 0 HA SER A 4 -0.009 10.949 14.140 1.00 2.22 H new ATOM 0 HB2 SER A 4 -1.190 9.966 16.807 1.00 2.54 H new ATOM 0 HB3 SER A 4 0.383 10.718 16.622 1.00 2.54 H new ATOM 0 HG SER A 4 -1.254 12.253 17.259 1.00 2.87 H new ATOM 61 N VAL A 5 -0.615 7.853 15.071 1.00 2.36 N ATOM 62 CA VAL A 5 -0.048 6.471 14.959 1.00 2.86 C ATOM 63 C VAL A 5 -0.387 5.856 13.593 1.00 2.67 C ATOM 64 O VAL A 5 0.343 5.029 13.079 1.00 3.08 O ATOM 65 CB VAL A 5 -0.696 5.675 16.103 1.00 3.15 C ATOM 66 CG1 VAL A 5 -2.162 5.369 15.778 1.00 2.92 C ATOM 67 CG2 VAL A 5 0.062 4.360 16.299 1.00 3.88 C ATOM 0 H VAL A 5 -1.526 7.910 15.527 1.00 2.36 H new ATOM 0 HA VAL A 5 1.039 6.466 15.034 1.00 2.86 H new ATOM 0 HB VAL A 5 -0.652 6.271 17.015 1.00 3.15 H new ATOM 0 HG11 VAL A 5 -2.606 4.805 16.598 1.00 2.92 H new ATOM 0 HG12 VAL A 5 -2.707 6.303 15.643 1.00 2.92 H new ATOM 0 HG13 VAL A 5 -2.216 4.781 14.862 1.00 2.92 H new ATOM 0 HG21 VAL A 5 -0.396 3.794 17.110 1.00 3.88 H new ATOM 0 HG22 VAL A 5 0.021 3.776 15.380 1.00 3.88 H new ATOM 0 HG23 VAL A 5 1.102 4.573 16.547 1.00 3.88 H new ATOM 77 N CYS A 6 -1.482 6.260 13.006 1.00 2.10 N ATOM 78 CA CYS A 6 -1.878 5.714 11.673 1.00 1.90 C ATOM 79 C CYS A 6 -2.392 6.844 10.774 1.00 1.30 C ATOM 80 O CYS A 6 -3.374 7.497 11.077 1.00 1.11 O ATOM 81 CB CYS A 6 -2.997 4.711 11.964 1.00 2.21 C ATOM 82 SG CYS A 6 -2.281 3.146 12.523 1.00 3.03 S ATOM 0 H CYS A 6 -2.125 6.950 13.395 1.00 2.10 H new ATOM 0 HA CYS A 6 -1.041 5.246 11.155 1.00 1.90 H new ATOM 0 HB2 CYS A 6 -3.666 5.109 12.727 1.00 2.21 H new ATOM 0 HB3 CYS A 6 -3.596 4.549 11.068 1.00 2.21 H new ATOM 0 HG CYS A 6 -1.057 3.344 12.913 1.00 3.03 H new ATOM 88 N VAL A 7 -1.729 7.078 9.673 1.00 1.23 N ATOM 89 CA VAL A 7 -2.157 8.159 8.742 1.00 0.99 C ATOM 90 C VAL A 7 -2.013 7.692 7.289 1.00 0.84 C ATOM 91 O VAL A 7 -1.424 6.665 7.008 1.00 0.90 O ATOM 92 CB VAL A 7 -1.218 9.333 9.047 1.00 1.56 C ATOM 93 CG1 VAL A 7 0.200 9.017 8.561 1.00 1.89 C ATOM 94 CG2 VAL A 7 -1.724 10.597 8.347 1.00 1.86 C ATOM 0 H VAL A 7 -0.901 6.560 9.377 1.00 1.23 H new ATOM 0 HA VAL A 7 -3.203 8.438 8.872 1.00 0.99 H new ATOM 0 HB VAL A 7 -1.199 9.495 10.125 1.00 1.56 H new ATOM 0 HG11 VAL A 7 0.857 9.858 8.783 1.00 1.89 H new ATOM 0 HG12 VAL A 7 0.568 8.125 9.068 1.00 1.89 H new ATOM 0 HG13 VAL A 7 0.185 8.843 7.485 1.00 1.89 H new ATOM 0 HG21 VAL A 7 -1.054 11.428 8.567 1.00 1.86 H new ATOM 0 HG22 VAL A 7 -1.753 10.430 7.270 1.00 1.86 H new ATOM 0 HG23 VAL A 7 -2.726 10.835 8.705 1.00 1.86 H new HETATM 104 N SEP A 8 -2.554 8.445 6.372 1.00 1.00 N HETATM 105 CA SEP A 8 -2.470 8.069 4.921 1.00 0.94 C HETATM 106 CB SEP A 8 -3.162 9.208 4.169 1.00 1.01 C HETATM 107 OG SEP A 8 -4.571 8.951 4.115 1.00 1.07 O HETATM 108 C SEP A 8 -1.008 7.940 4.475 1.00 0.90 C HETATM 109 O SEP A 8 -0.655 7.018 3.767 1.00 0.90 O HETATM 110 P SEP A 8 -5.588 9.752 5.072 1.00 1.13 P HETATM 111 O1P SEP A 8 -5.413 9.256 6.454 1.00 1.46 O HETATM 112 O2P SEP A 8 -5.454 11.197 4.783 1.00 1.79 O HETATM 113 O3P SEP A 8 -7.027 9.262 4.542 1.00 2.00 O HETATM 0 HB3 SEP A 8 -2.973 10.158 4.669 1.00 1.01 H new HETATM 0 HB2 SEP A 8 -2.757 9.293 3.161 1.00 1.01 H new HETATM 0 HA SEP A 8 -2.941 7.105 4.726 1.00 0.94 H new HETATM 0 H SEP A 8 -3.010 9.315 6.648 1.00 1.00 H new ATOM 119 N SER A 9 -0.169 8.858 4.897 1.00 0.95 N ATOM 120 CA SER A 9 1.288 8.831 4.531 1.00 0.97 C ATOM 121 C SER A 9 1.488 9.045 3.026 1.00 0.86 C ATOM 122 O SER A 9 1.129 8.210 2.225 1.00 0.78 O ATOM 123 CB SER A 9 1.808 7.454 4.946 1.00 1.07 C ATOM 124 OG SER A 9 1.515 7.227 6.322 1.00 1.27 O ATOM 0 H SER A 9 -0.437 9.642 5.492 1.00 0.95 H new ATOM 0 HA SER A 9 1.827 9.633 5.035 1.00 0.97 H new ATOM 0 HB2 SER A 9 1.346 6.680 4.333 1.00 1.07 H new ATOM 0 HB3 SER A 9 2.883 7.394 4.778 1.00 1.07 H new ATOM 0 HG SER A 9 0.567 6.997 6.421 1.00 1.27 H new ATOM 130 N TYR A 10 2.086 10.162 2.667 1.00 0.90 N ATOM 131 CA TYR A 10 2.379 10.515 1.229 1.00 0.85 C ATOM 132 C TYR A 10 1.255 10.086 0.254 1.00 0.74 C ATOM 133 O TYR A 10 0.154 9.752 0.650 1.00 0.74 O ATOM 134 CB TYR A 10 3.738 9.833 0.929 1.00 0.90 C ATOM 135 CG TYR A 10 3.575 8.461 0.304 1.00 0.85 C ATOM 136 CD1 TYR A 10 3.321 7.345 1.106 1.00 0.89 C ATOM 137 CD2 TYR A 10 3.701 8.309 -1.081 1.00 0.84 C ATOM 138 CE1 TYR A 10 3.186 6.080 0.525 1.00 0.95 C ATOM 139 CE2 TYR A 10 3.565 7.044 -1.666 1.00 0.92 C ATOM 140 CZ TYR A 10 3.307 5.927 -0.862 1.00 0.98 C ATOM 141 OH TYR A 10 3.174 4.676 -1.434 1.00 1.12 O ATOM 0 H TYR A 10 2.394 10.869 3.334 1.00 0.90 H new ATOM 0 HA TYR A 10 2.428 11.594 1.082 1.00 0.85 H new ATOM 0 HB2 TYR A 10 4.319 10.467 0.259 1.00 0.90 H new ATOM 0 HB3 TYR A 10 4.307 9.742 1.854 1.00 0.90 H new ATOM 0 HD1 TYR A 10 3.229 7.460 2.176 1.00 0.89 H new ATOM 0 HD2 TYR A 10 3.904 9.170 -1.701 1.00 0.84 H new ATOM 0 HE1 TYR A 10 2.988 5.220 1.147 1.00 0.95 H new ATOM 0 HE2 TYR A 10 3.659 6.930 -2.736 1.00 0.92 H new ATOM 0 HH TYR A 10 2.565 4.132 -0.893 1.00 1.12 H new ATOM 151 N ARG A 11 1.525 10.125 -1.026 1.00 0.73 N ATOM 152 CA ARG A 11 0.494 9.731 -2.033 1.00 0.77 C ATOM 153 C ARG A 11 0.413 8.198 -2.109 1.00 0.78 C ATOM 154 O ARG A 11 0.769 7.506 -1.176 1.00 0.77 O ATOM 155 CB ARG A 11 1.005 10.323 -3.353 1.00 0.82 C ATOM 156 CG ARG A 11 0.181 11.559 -3.713 1.00 0.94 C ATOM 157 CD ARG A 11 0.115 11.703 -5.237 1.00 1.07 C ATOM 158 NE ARG A 11 0.105 13.174 -5.484 1.00 1.32 N ATOM 159 CZ ARG A 11 -1.024 13.806 -5.627 1.00 1.80 C ATOM 160 NH1 ARG A 11 -1.820 13.960 -4.606 1.00 2.11 N ATOM 161 NH2 ARG A 11 -1.351 14.288 -6.790 1.00 2.53 N ATOM 0 H ARG A 11 2.421 10.415 -1.419 1.00 0.73 H new ATOM 0 HA ARG A 11 -0.506 10.090 -1.790 1.00 0.77 H new ATOM 0 HB2 ARG A 11 2.058 10.590 -3.260 1.00 0.82 H new ATOM 0 HB3 ARG A 11 0.933 9.581 -4.148 1.00 0.82 H new ATOM 0 HG2 ARG A 11 -0.825 11.471 -3.301 1.00 0.94 H new ATOM 0 HG3 ARG A 11 0.629 12.449 -3.272 1.00 0.94 H new ATOM 0 HD2 ARG A 11 0.971 11.228 -5.716 1.00 1.07 H new ATOM 0 HD3 ARG A 11 -0.780 11.229 -5.640 1.00 1.07 H new ATOM 0 HE ARG A 11 0.985 13.686 -5.541 1.00 1.32 H new ATOM 0 HH11 ARG A 11 -1.558 13.585 -3.694 1.00 2.11 H new ATOM 0 HH12 ARG A 11 -2.704 14.455 -4.719 1.00 2.11 H new ATOM 0 HH21 ARG A 11 -0.724 14.170 -7.586 1.00 2.53 H new ATOM 0 HH22 ARG A 11 -2.235 14.784 -6.906 1.00 2.53 H new ATOM 175 N GLY A 12 -0.023 7.658 -3.217 1.00 0.89 N ATOM 176 CA GLY A 12 -0.081 6.173 -3.346 1.00 1.01 C ATOM 177 C GLY A 12 1.015 5.729 -4.315 1.00 1.08 C ATOM 178 O GLY A 12 1.036 4.601 -4.773 1.00 1.23 O ATOM 0 H GLY A 12 -0.340 8.179 -4.035 1.00 0.89 H new ATOM 0 HA2 GLY A 12 0.060 5.702 -2.373 1.00 1.01 H new ATOM 0 HA3 GLY A 12 -1.059 5.862 -3.712 1.00 1.01 H new ATOM 182 N ARG A 13 1.924 6.620 -4.632 1.00 0.99 N ATOM 183 CA ARG A 13 3.020 6.289 -5.576 1.00 1.07 C ATOM 184 C ARG A 13 4.387 6.394 -4.879 1.00 1.03 C ATOM 185 O ARG A 13 5.041 7.421 -4.900 1.00 0.97 O ATOM 186 CB ARG A 13 2.864 7.319 -6.707 1.00 1.05 C ATOM 187 CG ARG A 13 3.034 8.751 -6.173 1.00 0.88 C ATOM 188 CD ARG A 13 4.255 9.404 -6.829 1.00 0.88 C ATOM 189 NE ARG A 13 3.713 10.151 -8.002 1.00 0.94 N ATOM 190 CZ ARG A 13 3.612 11.449 -7.961 1.00 1.05 C ATOM 191 NH1 ARG A 13 4.684 12.183 -7.886 1.00 1.25 N ATOM 192 NH2 ARG A 13 2.438 12.010 -8.000 1.00 1.19 N ATOM 0 H ARG A 13 1.947 7.573 -4.268 1.00 0.99 H new ATOM 0 HA ARG A 13 2.968 5.267 -5.952 1.00 1.07 H new ATOM 0 HB2 ARG A 13 3.604 7.126 -7.484 1.00 1.05 H new ATOM 0 HB3 ARG A 13 1.882 7.213 -7.168 1.00 1.05 H new ATOM 0 HG2 ARG A 13 2.139 9.337 -6.383 1.00 0.88 H new ATOM 0 HG3 ARG A 13 3.156 8.734 -5.090 1.00 0.88 H new ATOM 0 HD2 ARG A 13 4.764 10.074 -6.136 1.00 0.88 H new ATOM 0 HD3 ARG A 13 4.983 8.655 -7.141 1.00 0.88 H new ATOM 0 HE ARG A 13 3.421 9.644 -8.838 1.00 0.94 H new ATOM 0 HH11 ARG A 13 5.603 11.742 -7.859 1.00 1.25 H new ATOM 0 HH12 ARG A 13 4.605 13.199 -7.854 1.00 1.25 H new ATOM 0 HH21 ARG A 13 1.599 11.433 -8.063 1.00 1.19 H new ATOM 0 HH22 ARG A 13 2.357 13.026 -7.968 1.00 1.19 H new ATOM 206 N LYS A 14 4.820 5.330 -4.258 1.00 1.11 N ATOM 207 CA LYS A 14 6.141 5.341 -3.551 1.00 1.16 C ATOM 208 C LYS A 14 7.301 5.176 -4.552 1.00 1.28 C ATOM 209 O LYS A 14 8.190 4.367 -4.361 1.00 1.46 O ATOM 210 CB LYS A 14 6.079 4.153 -2.579 1.00 1.31 C ATOM 211 CG LYS A 14 5.864 2.841 -3.349 1.00 1.51 C ATOM 212 CD LYS A 14 4.633 2.108 -2.797 1.00 1.58 C ATOM 213 CE LYS A 14 3.508 2.124 -3.840 1.00 1.59 C ATOM 214 NZ LYS A 14 2.435 2.986 -3.256 1.00 1.44 N ATOM 0 H LYS A 14 4.314 4.446 -4.208 1.00 1.11 H new ATOM 0 HA LYS A 14 6.321 6.283 -3.033 1.00 1.16 H new ATOM 0 HB2 LYS A 14 7.003 4.097 -2.004 1.00 1.31 H new ATOM 0 HB3 LYS A 14 5.268 4.301 -1.866 1.00 1.31 H new ATOM 0 HG2 LYS A 14 5.728 3.050 -4.410 1.00 1.51 H new ATOM 0 HG3 LYS A 14 6.746 2.207 -3.259 1.00 1.51 H new ATOM 0 HD2 LYS A 14 4.893 1.080 -2.545 1.00 1.58 H new ATOM 0 HD3 LYS A 14 4.296 2.586 -1.877 1.00 1.58 H new ATOM 0 HE2 LYS A 14 3.860 2.525 -4.791 1.00 1.59 H new ATOM 0 HE3 LYS A 14 3.140 1.117 -4.036 1.00 1.59 H new ATOM 0 HZ1 LYS A 14 1.816 3.332 -4.016 1.00 1.44 H new ATOM 0 HZ2 LYS A 14 1.874 2.431 -2.578 1.00 1.44 H new ATOM 0 HZ3 LYS A 14 2.868 3.795 -2.767 1.00 1.44 H new ATOM 228 N SER A 15 7.298 5.944 -5.615 1.00 1.22 N ATOM 229 CA SER A 15 8.392 5.845 -6.630 1.00 1.34 C ATOM 230 C SER A 15 8.360 7.063 -7.566 1.00 1.22 C ATOM 231 O SER A 15 7.894 6.982 -8.688 1.00 1.42 O ATOM 232 CB SER A 15 8.100 4.559 -7.408 1.00 1.53 C ATOM 233 OG SER A 15 9.219 4.243 -8.228 1.00 1.72 O ATOM 0 H SER A 15 6.581 6.638 -5.823 1.00 1.22 H new ATOM 0 HA SER A 15 9.380 5.825 -6.170 1.00 1.34 H new ATOM 0 HB2 SER A 15 7.897 3.740 -6.717 1.00 1.53 H new ATOM 0 HB3 SER A 15 7.208 4.686 -8.022 1.00 1.53 H new ATOM 0 HG SER A 15 9.037 3.419 -8.727 1.00 1.72 H new ATOM 239 N GLY A 16 8.850 8.191 -7.113 1.00 1.19 N ATOM 240 CA GLY A 16 8.850 9.411 -7.977 1.00 1.12 C ATOM 241 C GLY A 16 8.098 10.550 -7.280 1.00 1.02 C ATOM 242 O GLY A 16 6.995 10.900 -7.659 1.00 1.10 O ATOM 0 H GLY A 16 9.249 8.319 -6.183 1.00 1.19 H new ATOM 0 HA2 GLY A 16 9.875 9.717 -8.188 1.00 1.12 H new ATOM 0 HA3 GLY A 16 8.381 9.188 -8.935 1.00 1.12 H new ATOM 246 N ASN A 17 8.691 11.135 -6.270 1.00 0.92 N ATOM 247 CA ASN A 17 8.022 12.263 -5.548 1.00 0.89 C ATOM 248 C ASN A 17 8.831 13.559 -5.725 1.00 0.82 C ATOM 249 O ASN A 17 9.740 13.627 -6.533 1.00 0.78 O ATOM 250 CB ASN A 17 7.982 11.831 -4.075 1.00 0.97 C ATOM 251 CG ASN A 17 9.401 11.583 -3.554 1.00 1.02 C ATOM 252 OD1 ASN A 17 9.949 10.515 -3.737 1.00 1.29 O ATOM 253 ND2 ASN A 17 10.023 12.528 -2.907 1.00 1.28 N ATOM 0 H ASN A 17 9.612 10.880 -5.913 1.00 0.92 H new ATOM 0 HA ASN A 17 7.022 12.466 -5.930 1.00 0.89 H new ATOM 0 HB2 ASN A 17 7.497 12.602 -3.476 1.00 0.97 H new ATOM 0 HB3 ASN A 17 7.386 10.925 -3.971 1.00 0.97 H new ATOM 0 HD21 ASN A 17 10.967 12.369 -2.556 1.00 1.28 H new ATOM 0 HD22 ASN A 17 9.565 13.426 -2.752 1.00 1.28 H new ATOM 260 N LYS A 18 8.505 14.589 -4.982 1.00 0.86 N ATOM 261 CA LYS A 18 9.250 15.877 -5.114 1.00 0.84 C ATOM 262 C LYS A 18 10.053 16.172 -3.835 1.00 0.98 C ATOM 263 O LYS A 18 9.514 16.682 -2.868 1.00 1.14 O ATOM 264 CB LYS A 18 8.164 16.935 -5.331 1.00 0.86 C ATOM 265 CG LYS A 18 7.804 17.007 -6.818 1.00 0.79 C ATOM 266 CD LYS A 18 8.298 18.333 -7.405 1.00 0.73 C ATOM 267 CE LYS A 18 9.173 18.059 -8.632 1.00 0.70 C ATOM 268 NZ LYS A 18 9.837 19.358 -8.931 1.00 0.69 N ATOM 0 H LYS A 18 7.755 14.592 -4.291 1.00 0.86 H new ATOM 0 HA LYS A 18 9.971 15.856 -5.931 1.00 0.84 H new ATOM 0 HB2 LYS A 18 7.279 16.688 -4.744 1.00 0.86 H new ATOM 0 HB3 LYS A 18 8.515 17.907 -4.984 1.00 0.86 H new ATOM 0 HG2 LYS A 18 8.255 16.171 -7.352 1.00 0.79 H new ATOM 0 HG3 LYS A 18 6.725 16.921 -6.945 1.00 0.79 H new ATOM 0 HD2 LYS A 18 7.449 18.957 -7.684 1.00 0.73 H new ATOM 0 HD3 LYS A 18 8.867 18.884 -6.656 1.00 0.73 H new ATOM 0 HE2 LYS A 18 9.906 17.279 -8.427 1.00 0.70 H new ATOM 0 HE3 LYS A 18 8.573 17.719 -9.476 1.00 0.70 H new ATOM 0 HZ1 LYS A 18 10.577 19.213 -9.648 1.00 0.69 H new ATOM 0 HZ2 LYS A 18 9.133 20.033 -9.292 1.00 0.69 H new ATOM 0 HZ3 LYS A 18 10.266 19.737 -8.063 1.00 0.69 H new ATOM 282 N PRO A 19 11.326 15.845 -3.877 1.00 1.07 N ATOM 283 CA PRO A 19 12.179 16.108 -2.682 1.00 1.25 C ATOM 284 C PRO A 19 12.900 17.460 -2.823 1.00 1.30 C ATOM 285 O PRO A 19 13.125 17.931 -3.923 1.00 1.30 O ATOM 286 CB PRO A 19 13.177 14.954 -2.675 1.00 1.33 C ATOM 287 CG PRO A 19 13.255 14.500 -4.093 1.00 1.22 C ATOM 288 CD PRO A 19 11.928 14.809 -4.736 1.00 1.07 C ATOM 0 HA PRO A 19 11.605 16.164 -1.757 1.00 1.25 H new ATOM 0 HB2 PRO A 19 14.152 15.278 -2.311 1.00 1.33 H new ATOM 0 HB3 PRO A 19 12.844 14.148 -2.021 1.00 1.33 H new ATOM 0 HG2 PRO A 19 14.064 15.011 -4.616 1.00 1.22 H new ATOM 0 HG3 PRO A 19 13.467 13.432 -4.143 1.00 1.22 H new ATOM 0 HD2 PRO A 19 12.057 15.168 -5.757 1.00 1.07 H new ATOM 0 HD3 PRO A 19 11.297 13.922 -4.787 1.00 1.07 H new ATOM 296 N PRO A 20 13.235 18.043 -1.696 1.00 1.47 N ATOM 297 CA PRO A 20 13.932 19.365 -1.739 1.00 1.58 C ATOM 298 C PRO A 20 15.366 19.229 -2.280 1.00 1.66 C ATOM 299 O PRO A 20 15.826 20.063 -3.035 1.00 1.73 O ATOM 300 CB PRO A 20 13.939 19.827 -0.283 1.00 1.80 C ATOM 301 CG PRO A 20 13.837 18.572 0.517 1.00 1.86 C ATOM 302 CD PRO A 20 13.037 17.599 -0.304 1.00 1.65 C ATOM 0 HA PRO A 20 13.436 20.072 -2.404 1.00 1.58 H new ATOM 0 HB2 PRO A 20 14.852 20.374 -0.046 1.00 1.80 H new ATOM 0 HB3 PRO A 20 13.104 20.496 -0.077 1.00 1.80 H new ATOM 0 HG2 PRO A 20 14.827 18.171 0.736 1.00 1.86 H new ATOM 0 HG3 PRO A 20 13.351 18.762 1.474 1.00 1.86 H new ATOM 0 HD2 PRO A 20 13.386 16.577 -0.160 1.00 1.65 H new ATOM 0 HD3 PRO A 20 11.983 17.618 -0.027 1.00 1.65 H new ATOM 310 N SER A 21 16.075 18.193 -1.896 1.00 1.72 N ATOM 311 CA SER A 21 17.483 18.014 -2.388 1.00 1.85 C ATOM 312 C SER A 21 17.512 17.777 -3.907 1.00 1.74 C ATOM 313 O SER A 21 18.432 18.198 -4.585 1.00 1.88 O ATOM 314 CB SER A 21 18.019 16.788 -1.645 1.00 1.98 C ATOM 315 OG SER A 21 19.432 16.713 -1.817 1.00 2.14 O ATOM 0 H SER A 21 15.742 17.464 -1.265 1.00 1.72 H new ATOM 0 HA SER A 21 18.087 18.902 -2.202 1.00 1.85 H new ATOM 0 HB2 SER A 21 17.773 16.855 -0.585 1.00 1.98 H new ATOM 0 HB3 SER A 21 17.546 15.883 -2.025 1.00 1.98 H new ATOM 0 HG SER A 21 19.714 15.774 -1.805 1.00 2.14 H new ATOM 321 N LYS A 22 16.521 17.105 -4.443 1.00 1.53 N ATOM 322 CA LYS A 22 16.499 16.840 -5.916 1.00 1.47 C ATOM 323 C LYS A 22 15.056 16.886 -6.443 1.00 1.21 C ATOM 324 O LYS A 22 14.408 15.870 -6.606 1.00 1.07 O ATOM 325 CB LYS A 22 17.095 15.435 -6.073 1.00 1.55 C ATOM 326 CG LYS A 22 18.621 15.530 -6.183 1.00 1.82 C ATOM 327 CD LYS A 22 19.261 15.057 -4.871 1.00 1.91 C ATOM 328 CE LYS A 22 20.708 15.555 -4.792 1.00 2.21 C ATOM 329 NZ LYS A 22 20.638 16.840 -4.035 1.00 2.23 N ATOM 0 H LYS A 22 15.727 16.729 -3.924 1.00 1.53 H new ATOM 0 HA LYS A 22 17.061 17.583 -6.481 1.00 1.47 H new ATOM 0 HB2 LYS A 22 16.820 14.816 -5.219 1.00 1.55 H new ATOM 0 HB3 LYS A 22 16.686 14.953 -6.961 1.00 1.55 H new ATOM 0 HG2 LYS A 22 18.975 14.919 -7.013 1.00 1.82 H new ATOM 0 HG3 LYS A 22 18.917 16.557 -6.395 1.00 1.82 H new ATOM 0 HD2 LYS A 22 18.691 15.432 -4.021 1.00 1.91 H new ATOM 0 HD3 LYS A 22 19.237 13.969 -4.816 1.00 1.91 H new ATOM 0 HE2 LYS A 22 21.346 14.832 -4.283 1.00 2.21 H new ATOM 0 HE3 LYS A 22 21.128 15.706 -5.787 1.00 2.21 H new ATOM 0 HZ1 LYS A 22 21.593 17.240 -3.941 1.00 2.23 H new ATOM 0 HZ2 LYS A 22 20.030 17.511 -4.546 1.00 2.23 H new ATOM 0 HZ3 LYS A 22 20.242 16.665 -3.089 1.00 2.23 H new ATOM 343 N THR A 23 14.552 18.065 -6.711 1.00 1.19 N ATOM 344 CA THR A 23 13.148 18.192 -7.228 1.00 0.99 C ATOM 345 C THR A 23 13.114 18.123 -8.770 1.00 0.96 C ATOM 346 O THR A 23 12.273 18.728 -9.411 1.00 0.86 O ATOM 347 CB THR A 23 12.665 19.561 -6.719 1.00 1.07 C ATOM 348 OG1 THR A 23 11.251 19.641 -6.832 1.00 0.93 O ATOM 349 CG2 THR A 23 13.306 20.687 -7.536 1.00 1.22 C ATOM 0 H THR A 23 15.050 18.948 -6.595 1.00 1.19 H new ATOM 0 HA THR A 23 12.508 17.380 -6.883 1.00 0.99 H new ATOM 0 HB THR A 23 12.956 19.670 -5.674 1.00 1.07 H new ATOM 0 HG1 THR A 23 10.962 20.564 -6.675 1.00 0.93 H new ATOM 0 HG21 THR A 23 12.956 21.650 -7.165 1.00 1.22 H new ATOM 0 HG22 THR A 23 14.390 20.634 -7.440 1.00 1.22 H new ATOM 0 HG23 THR A 23 13.029 20.579 -8.585 1.00 1.22 H new ATOM 357 N CYS A 24 14.012 17.382 -9.372 1.00 1.14 N ATOM 358 CA CYS A 24 14.024 17.270 -10.866 1.00 1.22 C ATOM 359 C CYS A 24 13.069 16.154 -11.329 1.00 1.08 C ATOM 360 O CYS A 24 13.467 15.218 -11.999 1.00 1.29 O ATOM 361 CB CYS A 24 15.479 16.946 -11.235 1.00 1.54 C ATOM 362 SG CYS A 24 15.990 15.396 -10.444 1.00 1.66 S ATOM 0 H CYS A 24 14.738 16.849 -8.894 1.00 1.14 H new ATOM 0 HA CYS A 24 13.684 18.185 -11.351 1.00 1.22 H new ATOM 0 HB2 CYS A 24 15.578 16.861 -12.317 1.00 1.54 H new ATOM 0 HB3 CYS A 24 16.133 17.758 -10.918 1.00 1.54 H new ATOM 0 HG CYS A 24 15.135 14.460 -10.731 1.00 1.66 H new ATOM 368 N LEU A 25 11.811 16.253 -10.976 1.00 0.83 N ATOM 369 CA LEU A 25 10.821 15.209 -11.388 1.00 0.78 C ATOM 370 C LEU A 25 9.554 15.869 -11.945 1.00 0.67 C ATOM 371 O LEU A 25 9.205 16.974 -11.570 1.00 0.76 O ATOM 372 CB LEU A 25 10.503 14.438 -10.102 1.00 0.73 C ATOM 373 CG LEU A 25 11.717 13.602 -9.685 1.00 0.93 C ATOM 374 CD1 LEU A 25 12.342 14.200 -8.424 1.00 1.01 C ATOM 375 CD2 LEU A 25 11.274 12.167 -9.399 1.00 1.29 C ATOM 0 H LEU A 25 11.425 17.015 -10.418 1.00 0.83 H new ATOM 0 HA LEU A 25 11.209 14.557 -12.171 1.00 0.78 H new ATOM 0 HB2 LEU A 25 10.238 15.134 -9.306 1.00 0.73 H new ATOM 0 HB3 LEU A 25 9.640 13.790 -10.259 1.00 0.73 H new ATOM 0 HG LEU A 25 12.451 13.604 -10.491 1.00 0.93 H new ATOM 0 HD11 LEU A 25 13.206 13.604 -8.128 1.00 1.01 H new ATOM 0 HD12 LEU A 25 12.659 15.223 -8.625 1.00 1.01 H new ATOM 0 HD13 LEU A 25 11.608 14.199 -7.618 1.00 1.01 H new ATOM 0 HD21 LEU A 25 12.138 11.572 -9.102 1.00 1.29 H new ATOM 0 HD22 LEU A 25 10.539 12.167 -8.594 1.00 1.29 H new ATOM 0 HD23 LEU A 25 10.829 11.738 -10.297 1.00 1.29 H new ATOM 387 N LYS A 26 8.860 15.197 -12.832 1.00 0.76 N ATOM 388 CA LYS A 26 7.609 15.780 -13.415 1.00 0.84 C ATOM 389 C LYS A 26 6.549 15.958 -12.320 1.00 0.78 C ATOM 390 O LYS A 26 5.895 15.015 -11.914 1.00 0.87 O ATOM 391 CB LYS A 26 7.138 14.764 -14.461 1.00 1.06 C ATOM 392 CG LYS A 26 7.786 15.077 -15.812 1.00 1.61 C ATOM 393 CD LYS A 26 7.914 13.786 -16.627 1.00 1.91 C ATOM 394 CE LYS A 26 7.112 13.911 -17.929 1.00 2.61 C ATOM 395 NZ LYS A 26 5.721 13.500 -17.574 1.00 2.92 N ATOM 0 H LYS A 26 9.106 14.269 -13.178 1.00 0.76 H new ATOM 0 HA LYS A 26 7.780 16.762 -13.856 1.00 0.84 H new ATOM 0 HB2 LYS A 26 7.401 13.754 -14.146 1.00 1.06 H new ATOM 0 HB3 LYS A 26 6.052 14.797 -14.551 1.00 1.06 H new ATOM 0 HG2 LYS A 26 7.185 15.805 -16.356 1.00 1.61 H new ATOM 0 HG3 LYS A 26 8.769 15.524 -15.661 1.00 1.61 H new ATOM 0 HD2 LYS A 26 8.962 13.590 -16.852 1.00 1.91 H new ATOM 0 HD3 LYS A 26 7.550 12.940 -16.045 1.00 1.91 H new ATOM 0 HE2 LYS A 26 7.136 14.932 -18.309 1.00 2.61 H new ATOM 0 HE3 LYS A 26 7.525 13.271 -18.709 1.00 2.61 H new ATOM 0 HZ1 LYS A 26 5.123 13.528 -18.424 1.00 2.92 H new ATOM 0 HZ2 LYS A 26 5.732 12.533 -17.190 1.00 2.92 H new ATOM 0 HZ3 LYS A 26 5.338 14.152 -16.860 1.00 2.92 H new ATOM 409 N GLU A 27 6.378 17.164 -11.841 1.00 0.70 N ATOM 410 CA GLU A 27 5.363 17.414 -10.766 1.00 0.74 C ATOM 411 C GLU A 27 3.965 17.675 -11.358 1.00 0.95 C ATOM 412 O GLU A 27 3.119 18.266 -10.712 1.00 1.12 O ATOM 413 CB GLU A 27 5.871 18.648 -10.006 1.00 0.70 C ATOM 414 CG GLU A 27 5.967 19.856 -10.951 1.00 0.79 C ATOM 415 CD GLU A 27 7.437 20.170 -11.231 1.00 0.66 C ATOM 416 OE1 GLU A 27 8.076 20.750 -10.367 1.00 0.69 O ATOM 417 OE2 GLU A 27 7.902 19.818 -12.303 1.00 0.82 O ATOM 0 H GLU A 27 6.896 17.988 -12.146 1.00 0.70 H new ATOM 0 HA GLU A 27 5.255 16.547 -10.114 1.00 0.74 H new ATOM 0 HB2 GLU A 27 5.198 18.877 -9.180 1.00 0.70 H new ATOM 0 HB3 GLU A 27 6.849 18.439 -9.572 1.00 0.70 H new ATOM 0 HG2 GLU A 27 5.446 19.643 -11.884 1.00 0.79 H new ATOM 0 HG3 GLU A 27 5.478 20.721 -10.503 1.00 0.79 H new ATOM 424 N GLU A 28 3.708 17.229 -12.569 1.00 1.09 N ATOM 425 CA GLU A 28 2.357 17.442 -13.187 1.00 1.33 C ATOM 426 C GLU A 28 1.258 16.889 -12.266 1.00 1.12 C ATOM 427 O GLU A 28 0.187 17.453 -12.160 1.00 1.29 O ATOM 428 CB GLU A 28 2.395 16.667 -14.509 1.00 1.67 C ATOM 429 CG GLU A 28 3.386 17.335 -15.471 1.00 1.91 C ATOM 430 CD GLU A 28 3.729 16.375 -16.613 1.00 2.37 C ATOM 431 OE1 GLU A 28 4.493 15.454 -16.375 1.00 2.64 O ATOM 432 OE2 GLU A 28 3.224 16.576 -17.704 1.00 2.69 O ATOM 0 H GLU A 28 4.375 16.727 -13.155 1.00 1.09 H new ATOM 0 HA GLU A 28 2.137 18.498 -13.343 1.00 1.33 H new ATOM 0 HB2 GLU A 28 2.690 15.633 -14.328 1.00 1.67 H new ATOM 0 HB3 GLU A 28 1.401 16.641 -14.955 1.00 1.67 H new ATOM 0 HG2 GLU A 28 2.955 18.252 -15.872 1.00 1.91 H new ATOM 0 HG3 GLU A 28 4.293 17.616 -14.936 1.00 1.91 H new ATOM 439 N MET A 29 1.527 15.796 -11.591 1.00 0.99 N ATOM 440 CA MET A 29 0.511 15.209 -10.663 1.00 1.03 C ATOM 441 C MET A 29 1.024 15.257 -9.211 1.00 1.20 C ATOM 442 O MET A 29 0.724 14.388 -8.413 1.00 1.52 O ATOM 443 CB MET A 29 0.341 13.760 -11.135 1.00 1.35 C ATOM 444 CG MET A 29 -1.029 13.231 -10.699 1.00 1.51 C ATOM 445 SD MET A 29 -0.808 11.888 -9.506 1.00 2.45 S ATOM 446 CE MET A 29 -0.857 10.518 -10.688 1.00 2.93 C ATOM 0 H MET A 29 2.408 15.285 -11.644 1.00 0.99 H new ATOM 0 HA MET A 29 -0.432 15.755 -10.678 1.00 1.03 H new ATOM 0 HB2 MET A 29 0.433 13.708 -12.220 1.00 1.35 H new ATOM 0 HB3 MET A 29 1.132 13.137 -10.718 1.00 1.35 H new ATOM 0 HG2 MET A 29 -1.615 14.034 -10.253 1.00 1.51 H new ATOM 0 HG3 MET A 29 -1.585 12.874 -11.566 1.00 1.51 H new ATOM 0 HE1 MET A 29 -0.737 9.574 -10.156 1.00 2.93 H new ATOM 0 HE2 MET A 29 -1.814 10.521 -11.209 1.00 2.93 H new ATOM 0 HE3 MET A 29 -0.050 10.632 -11.411 1.00 2.93 H new ATOM 456 N ALA A 30 1.791 16.274 -8.870 1.00 1.24 N ATOM 457 CA ALA A 30 2.337 16.409 -7.477 1.00 1.71 C ATOM 458 C ALA A 30 3.033 15.108 -7.028 1.00 1.97 C ATOM 459 O ALA A 30 4.090 14.817 -7.563 1.00 1.95 O ATOM 460 CB ALA A 30 1.119 16.731 -6.600 1.00 2.13 C ATOM 461 OXT ALA A 30 2.500 14.422 -6.165 1.00 2.43 O ATOM 0 H ALA A 30 2.063 17.023 -9.506 1.00 1.24 H new ATOM 0 HA ALA A 30 3.096 17.188 -7.407 1.00 1.71 H new ATOM 0 HB1 ALA A 30 1.437 16.845 -5.564 1.00 2.13 H new ATOM 0 HB2 ALA A 30 0.659 17.658 -6.942 1.00 2.13 H new ATOM 0 HB3 ALA A 30 0.395 15.919 -6.670 1.00 2.13 H new TER 467 ALA A 30