USER MOD reduce.3.24.130724 H: found=0, std=0, add=236, rem=0, adj=15 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 18 LYS NZ :NH3+ 163:sc= 1.46 (180deg=0.167) USER MOD Set 1.2: A 23 THR OG1 : rot 158:sc= -0.019 USER MOD Set 2.1: A 21 SER OG : rot -120:sc= 1.01 USER MOD Set 2.2: A 22 LYS NZ :NH3+ -156:sc= 0.654 (180deg=-0.797) USER MOD Set 3.1: A 6 CYS SG : rot 180:sc= 1.15 USER MOD Set 3.2: A 24 CYS SG : rot 132:sc= 1.4 USER MOD Single : A 1 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 1 MET N :NH3+ 155:sc= 0.0104 (180deg=0.00438) USER MOD Single : A 3 SER OG : rot 149:sc= 1.33 USER MOD Single : A 4 SER OG : rot 180:sc= 0.222 USER MOD Single : A 9 SER OG : rot -53:sc= 0.892 USER MOD Single : A 10 TYR OH : rot 15:sc= -0.366 USER MOD Single : A 14 LYS NZ :NH3+ -153:sc= 1.11 (180deg=0.943) USER MOD Single : A 15 SER OG : rot 180:sc= 0 USER MOD Single : A 17 ASN : amide:sc= 0.447 K(o=0.45,f=-3.1!) USER MOD Single : A 26 LYS NZ :NH3+ 165:sc= 1.18 (180deg=1.03) USER MOD Single : A 29 MET CE :methyl -107:sc=-0.00135 (180deg=-0.0946) USER MOD ----------------------------------------------------------------- ATOM 1 N MET A 1 -9.170 11.635 4.976 1.00 2.61 N ATOM 2 CA MET A 1 -9.708 10.597 5.910 1.00 2.48 C ATOM 3 C MET A 1 -8.800 10.467 7.142 1.00 2.00 C ATOM 4 O MET A 1 -7.741 11.062 7.207 1.00 1.84 O ATOM 5 CB MET A 1 -9.712 9.291 5.105 1.00 2.65 C ATOM 6 CG MET A 1 -11.155 8.839 4.865 1.00 3.24 C ATOM 7 SD MET A 1 -11.962 9.978 3.711 1.00 3.64 S ATOM 8 CE MET A 1 -13.417 8.959 3.365 1.00 4.41 C ATOM 0 H1 MET A 1 -9.501 11.438 4.010 1.00 2.61 H new ATOM 0 H2 MET A 1 -9.504 12.574 5.271 1.00 2.61 H new ATOM 0 H3 MET A 1 -8.130 11.615 4.997 1.00 2.61 H new ATOM 0 HA MET A 1 -10.703 10.851 6.274 1.00 2.48 H new ATOM 0 HB2 MET A 1 -9.203 9.438 4.152 1.00 2.65 H new ATOM 0 HB3 MET A 1 -9.163 8.518 5.644 1.00 2.65 H new ATOM 0 HG2 MET A 1 -11.168 7.826 4.462 1.00 3.24 H new ATOM 0 HG3 MET A 1 -11.701 8.813 5.808 1.00 3.24 H new ATOM 0 HE1 MET A 1 -14.066 9.479 2.660 1.00 4.41 H new ATOM 0 HE2 MET A 1 -13.102 8.009 2.934 1.00 4.41 H new ATOM 0 HE3 MET A 1 -13.961 8.775 4.291 1.00 4.41 H new ATOM 20 N ILE A 2 -9.208 9.691 8.116 1.00 1.89 N ATOM 21 CA ILE A 2 -8.370 9.519 9.347 1.00 1.51 C ATOM 22 C ILE A 2 -7.499 8.258 9.234 1.00 1.20 C ATOM 23 O ILE A 2 -7.719 7.416 8.382 1.00 1.41 O ATOM 24 CB ILE A 2 -9.360 9.391 10.517 1.00 1.65 C ATOM 25 CG1 ILE A 2 -10.276 8.177 10.306 1.00 1.89 C ATOM 26 CG2 ILE A 2 -10.214 10.659 10.612 1.00 2.00 C ATOM 27 CD1 ILE A 2 -10.417 7.408 11.622 1.00 2.01 C ATOM 0 H ILE A 2 -10.084 9.169 8.113 1.00 1.89 H new ATOM 0 HA ILE A 2 -7.692 10.360 9.490 1.00 1.51 H new ATOM 0 HB ILE A 2 -8.796 9.258 11.440 1.00 1.65 H new ATOM 0 HG12 ILE A 2 -11.256 8.504 9.957 1.00 1.89 H new ATOM 0 HG13 ILE A 2 -9.863 7.526 9.535 1.00 1.89 H new ATOM 0 HG21 ILE A 2 -10.914 10.565 11.442 1.00 2.00 H new ATOM 0 HG22 ILE A 2 -9.568 11.521 10.778 1.00 2.00 H new ATOM 0 HG23 ILE A 2 -10.768 10.795 9.683 1.00 2.00 H new ATOM 0 HD11 ILE A 2 -11.067 6.546 11.472 1.00 2.01 H new ATOM 0 HD12 ILE A 2 -9.435 7.069 11.952 1.00 2.01 H new ATOM 0 HD13 ILE A 2 -10.849 8.061 12.380 1.00 2.01 H new ATOM 39 N SER A 3 -6.514 8.127 10.086 1.00 0.92 N ATOM 40 CA SER A 3 -5.623 6.924 10.037 1.00 0.84 C ATOM 41 C SER A 3 -5.613 6.210 11.397 1.00 0.95 C ATOM 42 O SER A 3 -6.512 6.379 12.199 1.00 1.07 O ATOM 43 CB SER A 3 -4.238 7.480 9.702 1.00 0.71 C ATOM 44 OG SER A 3 -3.379 6.409 9.331 1.00 0.93 O ATOM 0 H SER A 3 -6.287 8.802 10.816 1.00 0.92 H new ATOM 0 HA SER A 3 -5.955 6.189 9.304 1.00 0.84 H new ATOM 0 HB2 SER A 3 -4.310 8.202 8.889 1.00 0.71 H new ATOM 0 HB3 SER A 3 -3.828 8.009 10.562 1.00 0.71 H new ATOM 0 HG SER A 3 -2.721 6.728 8.678 1.00 0.93 H new ATOM 50 N SER A 4 -4.608 5.408 11.662 1.00 1.07 N ATOM 51 CA SER A 4 -4.549 4.681 12.971 1.00 1.31 C ATOM 52 C SER A 4 -3.121 4.689 13.538 1.00 1.36 C ATOM 53 O SER A 4 -2.832 5.382 14.495 1.00 1.35 O ATOM 54 CB SER A 4 -5.006 3.252 12.656 1.00 1.54 C ATOM 55 OG SER A 4 -4.154 2.683 11.666 1.00 1.54 O ATOM 0 H SER A 4 -3.828 5.226 11.030 1.00 1.07 H new ATOM 0 HA SER A 4 -5.179 5.151 13.726 1.00 1.31 H new ATOM 0 HB2 SER A 4 -4.984 2.645 13.561 1.00 1.54 H new ATOM 0 HB3 SER A 4 -6.037 3.259 12.302 1.00 1.54 H new ATOM 0 HG SER A 4 -4.447 1.769 11.468 1.00 1.54 H new ATOM 61 N VAL A 5 -2.236 3.921 12.958 1.00 1.51 N ATOM 62 CA VAL A 5 -0.824 3.872 13.462 1.00 1.68 C ATOM 63 C VAL A 5 0.014 5.022 12.878 1.00 1.56 C ATOM 64 O VAL A 5 1.048 5.379 13.411 1.00 1.71 O ATOM 65 CB VAL A 5 -0.288 2.508 13.004 1.00 1.98 C ATOM 66 CG1 VAL A 5 0.072 2.551 11.514 1.00 1.97 C ATOM 67 CG2 VAL A 5 0.960 2.153 13.815 1.00 2.27 C ATOM 0 H VAL A 5 -2.427 3.323 12.154 1.00 1.51 H new ATOM 0 HA VAL A 5 -0.773 3.987 14.545 1.00 1.68 H new ATOM 0 HB VAL A 5 -1.060 1.755 13.162 1.00 1.98 H new ATOM 0 HG11 VAL A 5 0.451 1.577 11.203 1.00 1.97 H new ATOM 0 HG12 VAL A 5 -0.816 2.798 10.932 1.00 1.97 H new ATOM 0 HG13 VAL A 5 0.838 3.308 11.346 1.00 1.97 H new ATOM 0 HG21 VAL A 5 1.341 1.185 13.491 1.00 2.27 H new ATOM 0 HG22 VAL A 5 1.724 2.915 13.659 1.00 2.27 H new ATOM 0 HG23 VAL A 5 0.705 2.106 14.874 1.00 2.27 H new ATOM 77 N CYS A 6 -0.425 5.598 11.791 1.00 1.35 N ATOM 78 CA CYS A 6 0.336 6.721 11.166 1.00 1.27 C ATOM 79 C CYS A 6 -0.635 7.812 10.689 1.00 1.06 C ATOM 80 O CYS A 6 -1.725 7.954 11.210 1.00 0.99 O ATOM 81 CB CYS A 6 1.070 6.079 9.984 1.00 1.32 C ATOM 82 SG CYS A 6 2.730 6.785 9.846 1.00 1.54 S ATOM 0 H CYS A 6 -1.283 5.338 11.305 1.00 1.35 H new ATOM 0 HA CYS A 6 1.027 7.202 11.858 1.00 1.27 H new ATOM 0 HB2 CYS A 6 1.133 5.000 10.125 1.00 1.32 H new ATOM 0 HB3 CYS A 6 0.514 6.248 9.062 1.00 1.32 H new ATOM 0 HG CYS A 6 3.352 6.238 8.844 1.00 1.54 H new ATOM 88 N VAL A 7 -0.248 8.579 9.703 1.00 1.03 N ATOM 89 CA VAL A 7 -1.140 9.655 9.181 1.00 0.94 C ATOM 90 C VAL A 7 -1.720 9.209 7.827 1.00 0.85 C ATOM 91 O VAL A 7 -2.072 8.059 7.649 1.00 0.83 O ATOM 92 CB VAL A 7 -0.239 10.900 9.034 1.00 1.11 C ATOM 93 CG1 VAL A 7 -1.103 12.166 9.057 1.00 1.21 C ATOM 94 CG2 VAL A 7 0.765 10.970 10.191 1.00 1.30 C ATOM 0 H VAL A 7 0.655 8.505 9.234 1.00 1.03 H new ATOM 0 HA VAL A 7 -1.984 9.870 9.837 1.00 0.94 H new ATOM 0 HB VAL A 7 0.299 10.829 8.089 1.00 1.11 H new ATOM 0 HG11 VAL A 7 -0.465 13.044 8.953 1.00 1.21 H new ATOM 0 HG12 VAL A 7 -1.815 12.135 8.232 1.00 1.21 H new ATOM 0 HG13 VAL A 7 -1.644 12.220 10.002 1.00 1.21 H new ATOM 0 HG21 VAL A 7 1.394 11.853 10.074 1.00 1.30 H new ATOM 0 HG22 VAL A 7 0.227 11.030 11.137 1.00 1.30 H new ATOM 0 HG23 VAL A 7 1.389 10.077 10.185 1.00 1.30 H new HETATM 104 N SEP A 8 -1.815 10.101 6.878 1.00 0.88 N HETATM 105 CA SEP A 8 -2.364 9.726 5.538 1.00 0.87 C HETATM 106 CB SEP A 8 -3.262 10.895 5.133 1.00 0.99 C HETATM 107 OG SEP A 8 -4.633 10.519 5.314 1.00 1.05 O HETATM 108 C SEP A 8 -1.231 9.540 4.522 1.00 0.82 C HETATM 109 O SEP A 8 -1.364 8.794 3.571 1.00 0.83 O HETATM 110 P SEP A 8 -5.479 9.896 4.095 1.00 1.16 P HETATM 111 O1P SEP A 8 -6.797 9.469 4.617 1.00 1.44 O HETATM 112 O2P SEP A 8 -5.409 10.836 2.955 1.00 1.48 O HETATM 113 O3P SEP A 8 -4.637 8.578 3.713 1.00 1.46 O HETATM 0 HB3 SEP A 8 -3.030 11.773 5.736 1.00 0.99 H new HETATM 0 HB2 SEP A 8 -3.081 11.165 4.093 1.00 0.99 H new HETATM 0 HA SEP A 8 -2.911 8.784 5.572 1.00 0.87 H new HETATM 0 H SEP A 8 -2.078 10.989 7.307 1.00 0.88 H new ATOM 119 N SER A 9 -0.123 10.218 4.725 1.00 0.83 N ATOM 120 CA SER A 9 1.047 10.109 3.794 1.00 0.82 C ATOM 121 C SER A 9 0.682 10.570 2.376 1.00 0.86 C ATOM 122 O SER A 9 -0.377 11.119 2.131 1.00 1.10 O ATOM 123 CB SER A 9 1.460 8.627 3.809 1.00 0.76 C ATOM 124 OG SER A 9 0.862 7.939 2.713 1.00 0.75 O ATOM 0 H SER A 9 0.021 10.853 5.510 1.00 0.83 H new ATOM 0 HA SER A 9 1.866 10.754 4.114 1.00 0.82 H new ATOM 0 HB2 SER A 9 2.545 8.544 3.752 1.00 0.76 H new ATOM 0 HB3 SER A 9 1.154 8.166 4.748 1.00 0.76 H new ATOM 0 HG SER A 9 -0.106 8.094 2.718 1.00 0.75 H new ATOM 130 N TYR A 10 1.577 10.348 1.454 1.00 0.95 N ATOM 131 CA TYR A 10 1.350 10.752 0.026 1.00 1.01 C ATOM 132 C TYR A 10 0.178 9.972 -0.609 1.00 1.04 C ATOM 133 O TYR A 10 -0.576 9.298 0.066 1.00 1.20 O ATOM 134 CB TYR A 10 2.677 10.435 -0.691 1.00 0.99 C ATOM 135 CG TYR A 10 3.097 8.981 -0.507 1.00 0.87 C ATOM 136 CD1 TYR A 10 2.227 8.029 0.051 1.00 0.87 C ATOM 137 CD2 TYR A 10 4.376 8.592 -0.914 1.00 0.82 C ATOM 138 CE1 TYR A 10 2.639 6.702 0.196 1.00 0.83 C ATOM 139 CE2 TYR A 10 4.786 7.264 -0.769 1.00 0.77 C ATOM 140 CZ TYR A 10 3.918 6.318 -0.215 1.00 0.77 C ATOM 141 OH TYR A 10 4.324 5.007 -0.073 1.00 0.80 O ATOM 0 H TYR A 10 2.475 9.896 1.627 1.00 0.95 H new ATOM 0 HA TYR A 10 1.078 11.804 -0.054 1.00 1.01 H new ATOM 0 HB2 TYR A 10 2.574 10.650 -1.755 1.00 0.99 H new ATOM 0 HB3 TYR A 10 3.460 11.089 -0.308 1.00 0.99 H new ATOM 0 HD1 TYR A 10 1.238 8.324 0.368 1.00 0.87 H new ATOM 0 HD2 TYR A 10 5.050 9.320 -1.342 1.00 0.82 H new ATOM 0 HE1 TYR A 10 1.969 5.973 0.626 1.00 0.83 H new ATOM 0 HE2 TYR A 10 5.775 6.968 -1.085 1.00 0.77 H new ATOM 0 HH TYR A 10 3.544 4.440 0.100 1.00 0.80 H new ATOM 151 N ARG A 11 0.024 10.059 -1.909 1.00 1.00 N ATOM 152 CA ARG A 11 -1.089 9.327 -2.590 1.00 1.09 C ATOM 153 C ARG A 11 -0.663 7.893 -2.945 1.00 1.02 C ATOM 154 O ARG A 11 -0.839 7.441 -4.062 1.00 1.09 O ATOM 155 CB ARG A 11 -1.375 10.143 -3.857 1.00 1.20 C ATOM 156 CG ARG A 11 -2.835 10.597 -3.856 1.00 1.40 C ATOM 157 CD ARG A 11 -3.545 10.058 -5.103 1.00 1.52 C ATOM 158 NE ARG A 11 -3.741 8.600 -4.842 1.00 1.51 N ATOM 159 CZ ARG A 11 -3.640 7.741 -5.816 1.00 1.54 C ATOM 160 NH1 ARG A 11 -4.644 7.555 -6.625 1.00 1.75 N ATOM 161 NH2 ARG A 11 -2.538 7.067 -5.976 1.00 1.42 N ATOM 0 H ARG A 11 0.622 10.606 -2.528 1.00 1.00 H new ATOM 0 HA ARG A 11 -1.970 9.234 -1.955 1.00 1.09 H new ATOM 0 HB2 ARG A 11 -0.714 11.009 -3.901 1.00 1.20 H new ATOM 0 HB3 ARG A 11 -1.171 9.541 -4.743 1.00 1.20 H new ATOM 0 HG2 ARG A 11 -3.337 10.239 -2.957 1.00 1.40 H new ATOM 0 HG3 ARG A 11 -2.887 11.686 -3.838 1.00 1.40 H new ATOM 0 HD2 ARG A 11 -4.499 10.561 -5.262 1.00 1.52 H new ATOM 0 HD3 ARG A 11 -2.946 10.221 -5.999 1.00 1.52 H new ATOM 0 HE ARG A 11 -3.954 8.276 -3.899 1.00 1.51 H new ATOM 0 HH11 ARG A 11 -5.508 8.082 -6.495 1.00 1.75 H new ATOM 0 HH12 ARG A 11 -4.566 6.883 -7.388 1.00 1.75 H new ATOM 0 HH21 ARG A 11 -1.755 7.212 -5.339 1.00 1.42 H new ATOM 0 HH22 ARG A 11 -2.458 6.394 -6.738 1.00 1.42 H new ATOM 175 N GLY A 12 -0.094 7.181 -2.004 1.00 0.92 N ATOM 176 CA GLY A 12 0.361 5.782 -2.277 1.00 0.89 C ATOM 177 C GLY A 12 1.505 5.819 -3.289 1.00 0.78 C ATOM 178 O GLY A 12 1.688 4.910 -4.074 1.00 0.78 O ATOM 0 H GLY A 12 0.076 7.510 -1.054 1.00 0.92 H new ATOM 0 HA2 GLY A 12 0.691 5.306 -1.353 1.00 0.89 H new ATOM 0 HA3 GLY A 12 -0.465 5.186 -2.665 1.00 0.89 H new ATOM 182 N ARG A 13 2.261 6.883 -3.277 1.00 0.76 N ATOM 183 CA ARG A 13 3.391 7.031 -4.235 1.00 0.70 C ATOM 184 C ARG A 13 4.659 6.360 -3.686 1.00 0.60 C ATOM 185 O ARG A 13 5.677 6.996 -3.485 1.00 0.61 O ATOM 186 CB ARG A 13 3.577 8.546 -4.357 1.00 0.81 C ATOM 187 CG ARG A 13 2.264 9.196 -4.815 1.00 0.96 C ATOM 188 CD ARG A 13 2.536 10.136 -5.993 1.00 1.06 C ATOM 189 NE ARG A 13 3.209 11.327 -5.395 1.00 1.21 N ATOM 190 CZ ARG A 13 4.189 11.908 -6.026 1.00 1.32 C ATOM 191 NH1 ARG A 13 5.382 11.387 -5.993 1.00 1.54 N ATOM 192 NH2 ARG A 13 3.975 13.010 -6.684 1.00 1.42 N ATOM 0 H ARG A 13 2.141 7.666 -2.635 1.00 0.76 H new ATOM 0 HA ARG A 13 3.195 6.558 -5.197 1.00 0.70 H new ATOM 0 HB2 ARG A 13 3.884 8.962 -3.398 1.00 0.81 H new ATOM 0 HB3 ARG A 13 4.371 8.768 -5.070 1.00 0.81 H new ATOM 0 HG2 ARG A 13 1.549 8.427 -5.109 1.00 0.96 H new ATOM 0 HG3 ARG A 13 1.815 9.751 -3.991 1.00 0.96 H new ATOM 0 HD2 ARG A 13 3.171 9.658 -6.740 1.00 1.06 H new ATOM 0 HD3 ARG A 13 1.610 10.417 -6.495 1.00 1.06 H new ATOM 0 HE ARG A 13 2.901 11.686 -4.491 1.00 1.21 H new ATOM 0 HH11 ARG A 13 5.548 10.525 -5.473 1.00 1.54 H new ATOM 0 HH12 ARG A 13 6.151 11.841 -6.487 1.00 1.54 H new ATOM 0 HH21 ARG A 13 3.040 13.418 -6.705 1.00 1.42 H new ATOM 0 HH22 ARG A 13 4.742 13.466 -7.179 1.00 1.42 H new ATOM 206 N LYS A 14 4.599 5.074 -3.444 1.00 0.60 N ATOM 207 CA LYS A 14 5.785 4.341 -2.904 1.00 0.62 C ATOM 208 C LYS A 14 6.845 4.113 -3.997 1.00 0.68 C ATOM 209 O LYS A 14 7.194 2.989 -4.318 1.00 0.80 O ATOM 210 CB LYS A 14 5.220 3.008 -2.394 1.00 0.73 C ATOM 211 CG LYS A 14 4.507 2.263 -3.532 1.00 0.85 C ATOM 212 CD LYS A 14 4.924 0.792 -3.522 1.00 0.94 C ATOM 213 CE LYS A 14 5.287 0.345 -4.943 1.00 1.19 C ATOM 214 NZ LYS A 14 6.755 0.587 -5.066 1.00 1.55 N ATOM 0 H LYS A 14 3.773 4.496 -3.599 1.00 0.60 H new ATOM 0 HA LYS A 14 6.289 4.902 -2.117 1.00 0.62 H new ATOM 0 HB2 LYS A 14 6.026 2.392 -1.995 1.00 0.73 H new ATOM 0 HB3 LYS A 14 4.523 3.189 -1.576 1.00 0.73 H new ATOM 0 HG2 LYS A 14 3.427 2.346 -3.414 1.00 0.85 H new ATOM 0 HG3 LYS A 14 4.759 2.716 -4.491 1.00 0.85 H new ATOM 0 HD2 LYS A 14 5.777 0.651 -2.858 1.00 0.94 H new ATOM 0 HD3 LYS A 14 4.112 0.177 -3.134 1.00 0.94 H new ATOM 0 HE2 LYS A 14 5.047 -0.707 -5.098 1.00 1.19 H new ATOM 0 HE3 LYS A 14 4.730 0.913 -5.689 1.00 1.19 H new ATOM 0 HZ1 LYS A 14 6.997 0.752 -6.064 1.00 1.55 H new ATOM 0 HZ2 LYS A 14 7.018 1.421 -4.503 1.00 1.55 H new ATOM 0 HZ3 LYS A 14 7.274 -0.244 -4.717 1.00 1.55 H new ATOM 228 N SER A 15 7.371 5.170 -4.560 1.00 0.69 N ATOM 229 CA SER A 15 8.415 5.020 -5.622 1.00 0.81 C ATOM 230 C SER A 15 9.812 5.040 -4.984 1.00 0.84 C ATOM 231 O SER A 15 10.540 6.010 -5.087 1.00 1.03 O ATOM 232 CB SER A 15 8.221 6.221 -6.550 1.00 0.96 C ATOM 233 OG SER A 15 8.916 5.989 -7.770 1.00 1.36 O ATOM 0 H SER A 15 7.123 6.133 -4.331 1.00 0.69 H new ATOM 0 HA SER A 15 8.326 4.079 -6.165 1.00 0.81 H new ATOM 0 HB2 SER A 15 7.160 6.376 -6.746 1.00 0.96 H new ATOM 0 HB3 SER A 15 8.593 7.128 -6.073 1.00 0.96 H new ATOM 0 HG SER A 15 8.793 6.756 -8.368 1.00 1.36 H new ATOM 239 N GLY A 16 10.185 3.975 -4.317 1.00 0.89 N ATOM 240 CA GLY A 16 11.527 3.925 -3.659 1.00 1.07 C ATOM 241 C GLY A 16 11.452 4.632 -2.303 1.00 0.98 C ATOM 242 O GLY A 16 11.763 5.801 -2.188 1.00 1.12 O ATOM 0 H GLY A 16 9.616 3.137 -4.200 1.00 0.89 H new ATOM 0 HA2 GLY A 16 11.841 2.890 -3.525 1.00 1.07 H new ATOM 0 HA3 GLY A 16 12.273 4.405 -4.292 1.00 1.07 H new ATOM 246 N ASN A 17 11.034 3.931 -1.278 1.00 0.88 N ATOM 247 CA ASN A 17 10.929 4.563 0.074 1.00 0.87 C ATOM 248 C ASN A 17 11.348 3.569 1.171 1.00 0.87 C ATOM 249 O ASN A 17 11.887 2.514 0.894 1.00 0.93 O ATOM 250 CB ASN A 17 9.448 4.930 0.213 1.00 0.80 C ATOM 251 CG ASN A 17 9.313 6.235 1.001 1.00 0.96 C ATOM 252 OD1 ASN A 17 9.341 6.229 2.215 1.00 0.88 O ATOM 253 ND2 ASN A 17 9.168 7.359 0.360 1.00 1.44 N ATOM 0 H ASN A 17 10.761 2.949 -1.319 1.00 0.88 H new ATOM 0 HA ASN A 17 11.582 5.430 0.178 1.00 0.87 H new ATOM 0 HB2 ASN A 17 8.997 5.041 -0.773 1.00 0.80 H new ATOM 0 HB3 ASN A 17 8.911 4.129 0.722 1.00 0.80 H new ATOM 0 HD21 ASN A 17 9.078 8.233 0.878 1.00 1.44 H new ATOM 0 HD22 ASN A 17 9.144 7.365 -0.660 1.00 1.44 H new ATOM 260 N LYS A 18 11.097 3.902 2.414 1.00 0.88 N ATOM 261 CA LYS A 18 11.472 2.985 3.537 1.00 0.92 C ATOM 262 C LYS A 18 10.470 1.824 3.636 1.00 0.99 C ATOM 263 O LYS A 18 9.401 1.875 3.054 1.00 1.11 O ATOM 264 CB LYS A 18 11.410 3.857 4.795 1.00 0.91 C ATOM 265 CG LYS A 18 12.753 4.563 5.000 1.00 0.97 C ATOM 266 CD LYS A 18 12.530 5.883 5.745 1.00 0.95 C ATOM 267 CE LYS A 18 12.047 6.954 4.761 1.00 1.12 C ATOM 268 NZ LYS A 18 10.822 7.531 5.385 1.00 1.09 N ATOM 0 H LYS A 18 10.647 4.772 2.700 1.00 0.88 H new ATOM 0 HA LYS A 18 12.457 2.540 3.395 1.00 0.92 H new ATOM 0 HB2 LYS A 18 10.612 4.593 4.700 1.00 0.91 H new ATOM 0 HB3 LYS A 18 11.175 3.242 5.664 1.00 0.91 H new ATOM 0 HG2 LYS A 18 13.429 3.923 5.567 1.00 0.97 H new ATOM 0 HG3 LYS A 18 13.227 4.753 4.037 1.00 0.97 H new ATOM 0 HD2 LYS A 18 11.795 5.745 6.538 1.00 0.95 H new ATOM 0 HD3 LYS A 18 13.456 6.204 6.222 1.00 0.95 H new ATOM 0 HE2 LYS A 18 12.808 7.719 4.606 1.00 1.12 H new ATOM 0 HE3 LYS A 18 11.826 6.522 3.785 1.00 1.12 H new ATOM 0 HZ1 LYS A 18 10.599 8.442 4.935 1.00 1.09 H new ATOM 0 HZ2 LYS A 18 10.025 6.876 5.255 1.00 1.09 H new ATOM 0 HZ3 LYS A 18 10.986 7.678 6.401 1.00 1.09 H new ATOM 282 N PRO A 19 10.852 0.809 4.379 1.00 1.03 N ATOM 283 CA PRO A 19 9.937 -0.363 4.532 1.00 1.14 C ATOM 284 C PRO A 19 8.679 0.026 5.327 1.00 1.12 C ATOM 285 O PRO A 19 8.702 0.965 6.104 1.00 1.06 O ATOM 286 CB PRO A 19 10.772 -1.386 5.298 1.00 1.20 C ATOM 287 CG PRO A 19 11.785 -0.576 6.034 1.00 1.10 C ATOM 288 CD PRO A 19 12.075 0.628 5.180 1.00 0.99 C ATOM 0 HA PRO A 19 9.581 -0.746 3.576 1.00 1.14 H new ATOM 0 HB2 PRO A 19 10.155 -1.966 5.984 1.00 1.20 H new ATOM 0 HB3 PRO A 19 11.248 -2.095 4.621 1.00 1.20 H new ATOM 0 HG2 PRO A 19 11.406 -0.276 7.011 1.00 1.10 H new ATOM 0 HG3 PRO A 19 12.692 -1.155 6.208 1.00 1.10 H new ATOM 0 HD2 PRO A 19 12.285 1.507 5.790 1.00 0.99 H new ATOM 0 HD3 PRO A 19 12.946 0.465 4.545 1.00 0.99 H new ATOM 296 N PRO A 20 7.618 -0.715 5.101 1.00 1.28 N ATOM 297 CA PRO A 20 6.345 -0.412 5.824 1.00 1.39 C ATOM 298 C PRO A 20 6.454 -0.797 7.310 1.00 1.36 C ATOM 299 O PRO A 20 5.929 -1.804 7.747 1.00 1.47 O ATOM 300 CB PRO A 20 5.302 -1.267 5.106 1.00 1.61 C ATOM 301 CG PRO A 20 6.076 -2.388 4.502 1.00 1.60 C ATOM 302 CD PRO A 20 7.441 -1.848 4.175 1.00 1.44 C ATOM 0 HA PRO A 20 6.094 0.649 5.811 1.00 1.39 H new ATOM 0 HB2 PRO A 20 4.548 -1.637 5.801 1.00 1.61 H new ATOM 0 HB3 PRO A 20 4.778 -0.692 4.343 1.00 1.61 H new ATOM 0 HG2 PRO A 20 6.148 -3.226 5.196 1.00 1.60 H new ATOM 0 HG3 PRO A 20 5.582 -2.759 3.604 1.00 1.60 H new ATOM 0 HD2 PRO A 20 8.213 -2.604 4.320 1.00 1.44 H new ATOM 0 HD3 PRO A 20 7.502 -1.525 3.136 1.00 1.44 H new ATOM 310 N SER A 21 7.137 0.007 8.086 1.00 1.28 N ATOM 311 CA SER A 21 7.293 -0.288 9.546 1.00 1.33 C ATOM 312 C SER A 21 7.598 1.006 10.314 1.00 1.34 C ATOM 313 O SER A 21 6.832 1.430 11.156 1.00 1.54 O ATOM 314 CB SER A 21 8.464 -1.274 9.645 1.00 1.25 C ATOM 315 OG SER A 21 9.576 -0.782 8.897 1.00 1.09 O ATOM 0 H SER A 21 7.597 0.861 7.770 1.00 1.28 H new ATOM 0 HA SER A 21 6.386 -0.708 9.980 1.00 1.33 H new ATOM 0 HB2 SER A 21 8.748 -1.411 10.688 1.00 1.25 H new ATOM 0 HB3 SER A 21 8.162 -2.250 9.266 1.00 1.25 H new ATOM 0 HG SER A 21 9.809 -1.426 8.196 1.00 1.09 H new ATOM 321 N LYS A 22 8.705 1.640 10.016 1.00 1.19 N ATOM 322 CA LYS A 22 9.060 2.916 10.715 1.00 1.24 C ATOM 323 C LYS A 22 9.633 3.925 9.708 1.00 1.08 C ATOM 324 O LYS A 22 10.816 4.209 9.693 1.00 1.01 O ATOM 325 CB LYS A 22 10.101 2.533 11.782 1.00 1.35 C ATOM 326 CG LYS A 22 11.262 1.757 11.147 1.00 1.27 C ATOM 327 CD LYS A 22 11.177 0.284 11.560 1.00 1.38 C ATOM 328 CE LYS A 22 12.337 -0.499 10.935 1.00 1.39 C ATOM 329 NZ LYS A 22 12.025 -0.569 9.475 1.00 1.26 N ATOM 0 H LYS A 22 9.380 1.329 9.318 1.00 1.19 H new ATOM 0 HA LYS A 22 8.192 3.390 11.173 1.00 1.24 H new ATOM 0 HB2 LYS A 22 10.480 3.432 12.268 1.00 1.35 H new ATOM 0 HB3 LYS A 22 9.631 1.926 12.556 1.00 1.35 H new ATOM 0 HG2 LYS A 22 11.221 1.844 10.061 1.00 1.27 H new ATOM 0 HG3 LYS A 22 12.214 2.181 11.466 1.00 1.27 H new ATOM 0 HD2 LYS A 22 11.212 0.199 12.646 1.00 1.38 H new ATOM 0 HD3 LYS A 22 10.225 -0.139 11.238 1.00 1.38 H new ATOM 0 HE2 LYS A 22 13.289 0.002 11.110 1.00 1.39 H new ATOM 0 HE3 LYS A 22 12.417 -1.496 11.368 1.00 1.39 H new ATOM 0 HZ1 LYS A 22 12.508 -1.389 9.056 1.00 1.26 H new ATOM 0 HZ2 LYS A 22 10.998 -0.668 9.344 1.00 1.26 H new ATOM 0 HZ3 LYS A 22 12.352 0.301 9.008 1.00 1.26 H new ATOM 343 N THR A 23 8.792 4.464 8.860 1.00 1.11 N ATOM 344 CA THR A 23 9.271 5.454 7.841 1.00 1.03 C ATOM 345 C THR A 23 9.155 6.895 8.371 1.00 1.16 C ATOM 346 O THR A 23 9.823 7.790 7.888 1.00 1.16 O ATOM 347 CB THR A 23 8.366 5.242 6.616 1.00 1.15 C ATOM 348 OG1 THR A 23 8.954 5.868 5.484 1.00 1.14 O ATOM 349 CG2 THR A 23 6.980 5.846 6.866 1.00 1.45 C ATOM 0 H THR A 23 7.793 4.262 8.828 1.00 1.11 H new ATOM 0 HA THR A 23 10.323 5.307 7.598 1.00 1.03 H new ATOM 0 HB THR A 23 8.258 4.172 6.437 1.00 1.15 H new ATOM 0 HG1 THR A 23 8.602 5.461 4.665 1.00 1.14 H new ATOM 0 HG21 THR A 23 6.351 5.688 5.990 1.00 1.45 H new ATOM 0 HG22 THR A 23 6.524 5.365 7.732 1.00 1.45 H new ATOM 0 HG23 THR A 23 7.078 6.915 7.054 1.00 1.45 H new ATOM 357 N CYS A 24 8.318 7.127 9.356 1.00 1.33 N ATOM 358 CA CYS A 24 8.166 8.511 9.905 1.00 1.51 C ATOM 359 C CYS A 24 9.265 8.798 10.940 1.00 1.46 C ATOM 360 O CYS A 24 9.025 8.810 12.136 1.00 1.65 O ATOM 361 CB CYS A 24 6.778 8.532 10.555 1.00 1.77 C ATOM 362 SG CYS A 24 5.515 8.738 9.275 1.00 2.11 S ATOM 0 H CYS A 24 7.735 6.418 9.802 1.00 1.33 H new ATOM 0 HA CYS A 24 8.260 9.275 9.134 1.00 1.51 H new ATOM 0 HB2 CYS A 24 6.607 7.606 11.103 1.00 1.77 H new ATOM 0 HB3 CYS A 24 6.715 9.346 11.277 1.00 1.77 H new ATOM 0 HG CYS A 24 4.574 7.859 9.449 1.00 2.11 H new ATOM 368 N LEU A 25 10.468 9.028 10.482 1.00 1.28 N ATOM 369 CA LEU A 25 11.599 9.318 11.416 1.00 1.31 C ATOM 370 C LEU A 25 12.407 10.519 10.905 1.00 1.25 C ATOM 371 O LEU A 25 11.926 11.304 10.110 1.00 1.25 O ATOM 372 CB LEU A 25 12.447 8.036 11.415 1.00 1.17 C ATOM 373 CG LEU A 25 13.113 7.843 10.044 1.00 1.00 C ATOM 374 CD1 LEU A 25 14.634 7.815 10.210 1.00 1.07 C ATOM 375 CD2 LEU A 25 12.649 6.520 9.435 1.00 0.96 C ATOM 0 H LEU A 25 10.718 9.028 9.493 1.00 1.28 H new ATOM 0 HA LEU A 25 11.262 9.575 12.420 1.00 1.31 H new ATOM 0 HB2 LEU A 25 13.209 8.094 12.193 1.00 1.17 H new ATOM 0 HB3 LEU A 25 11.819 7.176 11.647 1.00 1.17 H new ATOM 0 HG LEU A 25 12.834 8.668 9.389 1.00 1.00 H new ATOM 0 HD11 LEU A 25 15.104 7.678 9.236 1.00 1.07 H new ATOM 0 HD12 LEU A 25 14.970 8.756 10.646 1.00 1.07 H new ATOM 0 HD13 LEU A 25 14.913 6.991 10.867 1.00 1.07 H new ATOM 0 HD21 LEU A 25 13.121 6.382 8.462 1.00 0.96 H new ATOM 0 HD22 LEU A 25 12.929 5.698 10.094 1.00 0.96 H new ATOM 0 HD23 LEU A 25 11.566 6.535 9.314 1.00 0.96 H new ATOM 387 N LYS A 26 13.631 10.665 11.349 1.00 1.28 N ATOM 388 CA LYS A 26 14.469 11.808 10.878 1.00 1.26 C ATOM 389 C LYS A 26 14.785 11.643 9.385 1.00 1.00 C ATOM 390 O LYS A 26 15.723 10.960 9.012 1.00 0.92 O ATOM 391 CB LYS A 26 15.754 11.738 11.711 1.00 1.41 C ATOM 392 CG LYS A 26 15.761 12.864 12.745 1.00 1.73 C ATOM 393 CD LYS A 26 16.659 12.468 13.919 1.00 1.89 C ATOM 394 CE LYS A 26 17.621 13.616 14.246 1.00 2.05 C ATOM 395 NZ LYS A 26 18.969 13.127 13.832 1.00 2.02 N ATOM 0 H LYS A 26 14.085 10.042 12.017 1.00 1.28 H new ATOM 0 HA LYS A 26 13.965 12.767 10.997 1.00 1.26 H new ATOM 0 HB2 LYS A 26 15.822 10.772 12.211 1.00 1.41 H new ATOM 0 HB3 LYS A 26 16.625 11.823 11.061 1.00 1.41 H new ATOM 0 HG2 LYS A 26 16.122 13.787 12.292 1.00 1.73 H new ATOM 0 HG3 LYS A 26 14.747 13.057 13.097 1.00 1.73 H new ATOM 0 HD2 LYS A 26 16.050 12.232 14.791 1.00 1.89 H new ATOM 0 HD3 LYS A 26 17.222 11.569 13.671 1.00 1.89 H new ATOM 0 HE2 LYS A 26 17.349 14.523 13.707 1.00 2.05 H new ATOM 0 HE3 LYS A 26 17.599 13.858 15.309 1.00 2.05 H new ATOM 0 HZ1 LYS A 26 19.630 13.929 13.785 1.00 2.02 H new ATOM 0 HZ2 LYS A 26 19.315 12.434 14.526 1.00 2.02 H new ATOM 0 HZ3 LYS A 26 18.903 12.677 12.897 1.00 2.02 H new ATOM 409 N GLU A 27 14.009 12.260 8.530 1.00 0.96 N ATOM 410 CA GLU A 27 14.262 12.142 7.058 1.00 0.77 C ATOM 411 C GLU A 27 15.435 13.054 6.662 1.00 0.78 C ATOM 412 O GLU A 27 15.293 13.967 5.869 1.00 0.86 O ATOM 413 CB GLU A 27 12.960 12.597 6.380 1.00 0.92 C ATOM 414 CG GLU A 27 11.795 11.687 6.800 1.00 0.98 C ATOM 415 CD GLU A 27 11.978 10.287 6.207 1.00 0.81 C ATOM 416 OE1 GLU A 27 11.815 10.147 5.004 1.00 1.19 O ATOM 417 OE2 GLU A 27 12.267 9.377 6.966 1.00 0.95 O ATOM 0 H GLU A 27 13.211 12.841 8.786 1.00 0.96 H new ATOM 0 HA GLU A 27 14.527 11.128 6.761 1.00 0.77 H new ATOM 0 HB2 GLU A 27 12.741 13.629 6.653 1.00 0.92 H new ATOM 0 HB3 GLU A 27 13.078 12.572 5.297 1.00 0.92 H new ATOM 0 HG2 GLU A 27 11.745 11.626 7.887 1.00 0.98 H new ATOM 0 HG3 GLU A 27 10.851 12.113 6.461 1.00 0.98 H new ATOM 424 N GLU A 28 16.594 12.814 7.225 1.00 0.83 N ATOM 425 CA GLU A 28 17.784 13.662 6.912 1.00 0.97 C ATOM 426 C GLU A 28 18.566 13.070 5.731 1.00 0.96 C ATOM 427 O GLU A 28 19.589 12.432 5.904 1.00 1.18 O ATOM 428 CB GLU A 28 18.629 13.647 8.194 1.00 1.22 C ATOM 429 CG GLU A 28 17.768 14.088 9.386 1.00 1.37 C ATOM 430 CD GLU A 28 18.593 14.030 10.674 1.00 1.67 C ATOM 431 OE1 GLU A 28 18.814 12.935 11.168 1.00 1.81 O ATOM 432 OE2 GLU A 28 18.980 15.081 11.155 1.00 1.86 O ATOM 0 H GLU A 28 16.767 12.062 7.892 1.00 0.83 H new ATOM 0 HA GLU A 28 17.507 14.676 6.622 1.00 0.97 H new ATOM 0 HB2 GLU A 28 19.024 12.646 8.369 1.00 1.22 H new ATOM 0 HB3 GLU A 28 19.485 14.313 8.085 1.00 1.22 H new ATOM 0 HG2 GLU A 28 17.400 15.101 9.225 1.00 1.37 H new ATOM 0 HG3 GLU A 28 16.895 13.442 9.474 1.00 1.37 H new ATOM 439 N MET A 29 18.087 13.278 4.530 1.00 0.99 N ATOM 440 CA MET A 29 18.794 12.732 3.330 1.00 1.23 C ATOM 441 C MET A 29 18.682 13.713 2.154 1.00 1.41 C ATOM 442 O MET A 29 17.612 14.202 1.843 1.00 1.75 O ATOM 443 CB MET A 29 18.075 11.419 3.009 1.00 1.56 C ATOM 444 CG MET A 29 19.059 10.440 2.365 1.00 1.90 C ATOM 445 SD MET A 29 18.571 8.743 2.767 1.00 2.46 S ATOM 446 CE MET A 29 19.288 8.685 4.429 1.00 2.92 C ATOM 0 H MET A 29 17.236 13.803 4.328 1.00 0.99 H new ATOM 0 HA MET A 29 19.858 12.579 3.512 1.00 1.23 H new ATOM 0 HB2 MET A 29 17.660 10.987 3.920 1.00 1.56 H new ATOM 0 HB3 MET A 29 17.239 11.606 2.335 1.00 1.56 H new ATOM 0 HG2 MET A 29 19.073 10.580 1.284 1.00 1.90 H new ATOM 0 HG3 MET A 29 20.070 10.634 2.724 1.00 1.90 H new ATOM 0 HE1 MET A 29 20.180 8.059 4.419 1.00 2.92 H new ATOM 0 HE2 MET A 29 19.556 9.693 4.745 1.00 2.92 H new ATOM 0 HE3 MET A 29 18.560 8.268 5.125 1.00 2.92 H new ATOM 456 N ALA A 30 19.781 14.000 1.502 1.00 1.55 N ATOM 457 CA ALA A 30 19.749 14.947 0.346 1.00 1.87 C ATOM 458 C ALA A 30 20.766 14.520 -0.722 1.00 2.31 C ATOM 459 O ALA A 30 20.408 14.531 -1.888 1.00 2.59 O ATOM 460 CB ALA A 30 20.126 16.307 0.938 1.00 2.15 C ATOM 461 OXT ALA A 30 21.884 14.189 -0.356 1.00 2.68 O ATOM 0 H ALA A 30 20.701 13.618 1.721 1.00 1.55 H new ATOM 0 HA ALA A 30 18.774 14.971 -0.141 1.00 1.87 H new ATOM 0 HB1 ALA A 30 20.125 17.060 0.150 1.00 2.15 H new ATOM 0 HB2 ALA A 30 19.402 16.583 1.705 1.00 2.15 H new ATOM 0 HB3 ALA A 30 21.120 16.248 1.382 1.00 2.15 H new TER 467 ALA A 30