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 21 SER OG : rot 180:sc= 0.902 USER MOD Set 1.2: A 22 LYS NZ :NH3+ -147:sc= 2.19 (180deg=-1.05) USER MOD Set 2.1: A 1 MET N :NH3+ 158:sc= 1.01 (180deg=0) USER MOD Set 2.2: A 4 SER OG : rot 85:sc= 2.16 USER MOD Single : A 1 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 3 SER OG : rot -172:sc= -0.374 USER MOD Single : A 6 CYS SG : rot 180:sc= 0 USER MOD Single : A 9 SER OG : rot 80:sc= 0.471 USER MOD Single : A 10 TYR OH : rot 180:sc= -0.297 USER MOD Single : A 14 LYS NZ :NH3+ 146:sc= 0.891 (180deg=-0.11) USER MOD Single : A 15 SER OG : rot 180:sc= 0 USER MOD Single : A 17 ASN : amide:sc= 0.401 X(o=0.4,f=0) USER MOD Single : A 18 LYS NZ :NH3+ 142:sc= 2.11 (180deg=0.566) USER MOD Single : A 23 THR OG1 : rot 74:sc= 1.2 USER MOD Single : A 24 CYS SG : rot 180:sc= 0 USER MOD Single : A 26 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 29 MET CE :methyl 144:sc= -0.082 (180deg=-0.665) USER MOD ----------------------------------------------------------------- ATOM 1 N MET A 1 2.067 3.859 21.711 1.00 3.57 N ATOM 2 CA MET A 1 1.755 5.155 22.392 1.00 3.21 C ATOM 3 C MET A 1 0.261 5.483 22.256 1.00 2.84 C ATOM 4 O MET A 1 -0.522 4.661 21.817 1.00 2.82 O ATOM 5 CB MET A 1 2.609 6.203 21.664 1.00 3.37 C ATOM 6 CG MET A 1 3.567 6.866 22.657 1.00 3.77 C ATOM 7 SD MET A 1 4.791 5.655 23.217 1.00 4.63 S ATOM 8 CE MET A 1 6.169 6.236 22.198 1.00 5.09 C ATOM 0 H1 MET A 1 3.080 3.824 21.480 1.00 3.57 H new ATOM 0 H2 MET A 1 1.828 3.068 22.343 1.00 3.57 H new ATOM 0 H3 MET A 1 1.509 3.783 20.836 1.00 3.57 H new ATOM 0 HA MET A 1 1.973 5.123 23.459 1.00 3.21 H new ATOM 0 HB2 MET A 1 3.173 5.732 20.859 1.00 3.37 H new ATOM 0 HB3 MET A 1 1.967 6.955 21.206 1.00 3.37 H new ATOM 0 HG2 MET A 1 4.067 7.713 22.186 1.00 3.77 H new ATOM 0 HG3 MET A 1 3.011 7.257 23.509 1.00 3.77 H new ATOM 0 HE1 MET A 1 7.047 5.618 22.387 1.00 5.09 H new ATOM 0 HE2 MET A 1 5.897 6.167 21.145 1.00 5.09 H new ATOM 0 HE3 MET A 1 6.394 7.273 22.448 1.00 5.09 H new ATOM 20 N ILE A 2 -0.140 6.677 22.625 1.00 2.80 N ATOM 21 CA ILE A 2 -1.589 7.055 22.510 1.00 2.63 C ATOM 22 C ILE A 2 -2.044 6.966 21.046 1.00 2.18 C ATOM 23 O ILE A 2 -1.359 7.428 20.152 1.00 2.04 O ATOM 24 CB ILE A 2 -1.693 8.502 23.024 1.00 3.02 C ATOM 25 CG1 ILE A 2 -0.732 9.414 22.247 1.00 3.17 C ATOM 26 CG2 ILE A 2 -1.340 8.548 24.513 1.00 3.49 C ATOM 27 CD1 ILE A 2 -1.532 10.475 21.490 1.00 3.56 C ATOM 0 H ILE A 2 0.469 7.405 22.999 1.00 2.80 H new ATOM 0 HA ILE A 2 -2.227 6.385 23.086 1.00 2.63 H new ATOM 0 HB ILE A 2 -2.715 8.852 22.877 1.00 3.02 H new ATOM 0 HG12 ILE A 2 -0.033 9.892 22.933 1.00 3.17 H new ATOM 0 HG13 ILE A 2 -0.139 8.824 21.548 1.00 3.17 H new ATOM 0 HG21 ILE A 2 -1.415 9.574 24.873 1.00 3.49 H new ATOM 0 HG22 ILE A 2 -2.032 7.916 25.071 1.00 3.49 H new ATOM 0 HG23 ILE A 2 -0.322 8.186 24.657 1.00 3.49 H new ATOM 0 HD11 ILE A 2 -0.849 11.121 20.939 1.00 3.56 H new ATOM 0 HD12 ILE A 2 -2.213 9.988 20.792 1.00 3.56 H new ATOM 0 HD13 ILE A 2 -2.105 11.073 22.199 1.00 3.56 H new ATOM 39 N SER A 3 -3.189 6.362 20.806 1.00 2.07 N ATOM 40 CA SER A 3 -3.727 6.208 19.407 1.00 1.76 C ATOM 41 C SER A 3 -2.807 5.317 18.554 1.00 1.52 C ATOM 42 O SER A 3 -3.192 4.236 18.150 1.00 1.60 O ATOM 43 CB SER A 3 -3.816 7.627 18.827 1.00 1.76 C ATOM 44 OG SER A 3 -4.042 7.549 17.424 1.00 1.60 O ATOM 0 H SER A 3 -3.784 5.962 21.532 1.00 2.07 H new ATOM 0 HA SER A 3 -4.702 5.722 19.411 1.00 1.76 H new ATOM 0 HB2 SER A 3 -4.625 8.178 19.307 1.00 1.76 H new ATOM 0 HB3 SER A 3 -2.894 8.173 19.029 1.00 1.76 H new ATOM 0 HG SER A 3 -3.974 8.444 17.031 1.00 1.60 H new ATOM 50 N SER A 4 -1.599 5.762 18.277 1.00 1.40 N ATOM 51 CA SER A 4 -0.639 4.953 17.448 1.00 1.23 C ATOM 52 C SER A 4 -1.234 4.611 16.072 1.00 0.96 C ATOM 53 O SER A 4 -0.832 3.657 15.433 1.00 1.08 O ATOM 54 CB SER A 4 -0.387 3.677 18.249 1.00 1.47 C ATOM 55 OG SER A 4 0.350 3.990 19.426 1.00 1.82 O ATOM 0 H SER A 4 -1.234 6.660 18.593 1.00 1.40 H new ATOM 0 HA SER A 4 0.279 5.508 17.255 1.00 1.23 H new ATOM 0 HB2 SER A 4 -1.335 3.209 18.515 1.00 1.47 H new ATOM 0 HB3 SER A 4 0.164 2.958 17.643 1.00 1.47 H new ATOM 0 HG SER A 4 -0.267 4.279 20.131 1.00 1.82 H new ATOM 61 N VAL A 5 -2.185 5.382 15.616 1.00 0.88 N ATOM 62 CA VAL A 5 -2.812 5.109 14.283 1.00 0.90 C ATOM 63 C VAL A 5 -2.012 5.772 13.150 1.00 0.81 C ATOM 64 O VAL A 5 -2.045 5.327 12.019 1.00 1.06 O ATOM 65 CB VAL A 5 -4.229 5.695 14.378 1.00 1.19 C ATOM 66 CG1 VAL A 5 -4.182 7.225 14.287 1.00 1.30 C ATOM 67 CG2 VAL A 5 -5.085 5.149 13.233 1.00 1.50 C ATOM 0 H VAL A 5 -2.558 6.193 16.109 1.00 0.88 H new ATOM 0 HA VAL A 5 -2.830 4.044 14.053 1.00 0.90 H new ATOM 0 HB VAL A 5 -4.663 5.409 15.336 1.00 1.19 H new ATOM 0 HG11 VAL A 5 -5.194 7.625 14.356 1.00 1.30 H new ATOM 0 HG12 VAL A 5 -3.579 7.620 15.105 1.00 1.30 H new ATOM 0 HG13 VAL A 5 -3.740 7.519 13.335 1.00 1.30 H new ATOM 0 HG21 VAL A 5 -6.090 5.565 13.300 1.00 1.50 H new ATOM 0 HG22 VAL A 5 -4.639 5.430 12.279 1.00 1.50 H new ATOM 0 HG23 VAL A 5 -5.136 4.062 13.303 1.00 1.50 H new ATOM 77 N CYS A 6 -1.298 6.832 13.453 1.00 0.68 N ATOM 78 CA CYS A 6 -0.489 7.545 12.413 1.00 0.72 C ATOM 79 C CYS A 6 -1.393 8.078 11.290 1.00 0.78 C ATOM 80 O CYS A 6 -2.601 8.137 11.424 1.00 0.97 O ATOM 81 CB CYS A 6 0.495 6.496 11.877 1.00 0.97 C ATOM 82 SG CYS A 6 2.127 7.250 11.662 1.00 1.66 S ATOM 0 H CYS A 6 -1.241 7.237 14.387 1.00 0.68 H new ATOM 0 HA CYS A 6 0.030 8.411 12.824 1.00 0.72 H new ATOM 0 HB2 CYS A 6 0.559 5.656 12.569 1.00 0.97 H new ATOM 0 HB3 CYS A 6 0.138 6.100 10.926 1.00 0.97 H new ATOM 0 HG CYS A 6 2.960 6.360 11.210 1.00 1.66 H new ATOM 88 N VAL A 7 -0.809 8.469 10.189 1.00 0.84 N ATOM 89 CA VAL A 7 -1.610 9.000 9.049 1.00 1.06 C ATOM 90 C VAL A 7 -1.219 8.284 7.750 1.00 1.02 C ATOM 91 O VAL A 7 -0.221 7.587 7.685 1.00 0.94 O ATOM 92 CB VAL A 7 -1.269 10.496 8.986 1.00 1.33 C ATOM 93 CG1 VAL A 7 0.197 10.690 8.581 1.00 1.34 C ATOM 94 CG2 VAL A 7 -2.171 11.192 7.963 1.00 1.67 C ATOM 0 H VAL A 7 0.198 8.443 10.030 1.00 0.84 H new ATOM 0 HA VAL A 7 -2.680 8.840 9.179 1.00 1.06 H new ATOM 0 HB VAL A 7 -1.429 10.931 9.972 1.00 1.33 H new ATOM 0 HG11 VAL A 7 0.425 11.755 8.540 1.00 1.34 H new ATOM 0 HG12 VAL A 7 0.844 10.208 9.314 1.00 1.34 H new ATOM 0 HG13 VAL A 7 0.366 10.245 7.600 1.00 1.34 H new ATOM 0 HG21 VAL A 7 -1.924 12.253 7.923 1.00 1.67 H new ATOM 0 HG22 VAL A 7 -2.018 10.746 6.980 1.00 1.67 H new ATOM 0 HG23 VAL A 7 -3.214 11.073 8.257 1.00 1.67 H new HETATM 104 N SEP A 8 -2.006 8.455 6.723 1.00 1.22 N HETATM 105 CA SEP A 8 -1.715 7.794 5.407 1.00 1.26 C HETATM 106 CB SEP A 8 -2.705 8.418 4.422 1.00 1.37 C HETATM 107 OG SEP A 8 -4.036 8.035 4.787 1.00 2.03 O HETATM 108 C SEP A 8 -0.272 8.069 4.966 1.00 1.22 C HETATM 109 O SEP A 8 0.446 7.165 4.589 1.00 1.26 O HETATM 110 P SEP A 8 -5.288 8.406 3.843 1.00 2.90 P HETATM 111 O1P SEP A 8 -4.993 7.927 2.474 1.00 3.45 O HETATM 112 O2P SEP A 8 -6.526 7.973 4.526 1.00 3.53 O HETATM 113 O3P SEP A 8 -5.257 10.015 3.831 1.00 3.38 O HETATM 0 HB3 SEP A 8 -2.611 9.504 4.432 1.00 1.37 H new HETATM 0 HB2 SEP A 8 -2.484 8.088 3.407 1.00 1.37 H new HETATM 0 HA SEP A 8 -1.820 6.711 5.465 1.00 1.26 H new HETATM 0 H SEP A 8 -2.743 9.157 6.789 1.00 1.22 H new ATOM 119 N SER A 9 0.145 9.313 5.028 1.00 1.27 N ATOM 120 CA SER A 9 1.541 9.703 4.633 1.00 1.36 C ATOM 121 C SER A 9 1.782 9.484 3.138 1.00 1.17 C ATOM 122 O SER A 9 1.826 8.368 2.666 1.00 1.00 O ATOM 123 CB SER A 9 2.482 8.814 5.447 1.00 1.53 C ATOM 124 OG SER A 9 2.156 8.906 6.830 1.00 1.78 O ATOM 0 H SER A 9 -0.435 10.091 5.342 1.00 1.27 H new ATOM 0 HA SER A 9 1.709 10.762 4.829 1.00 1.36 H new ATOM 0 HB2 SER A 9 2.400 7.780 5.113 1.00 1.53 H new ATOM 0 HB3 SER A 9 3.516 9.120 5.286 1.00 1.53 H new ATOM 0 HG SER A 9 1.379 8.340 7.021 1.00 1.78 H new ATOM 130 N TYR A 10 1.971 10.556 2.406 1.00 1.28 N ATOM 131 CA TYR A 10 2.247 10.469 0.936 1.00 1.22 C ATOM 132 C TYR A 10 1.119 9.728 0.181 1.00 0.96 C ATOM 133 O TYR A 10 0.251 9.112 0.770 1.00 0.83 O ATOM 134 CB TYR A 10 3.621 9.765 0.855 1.00 1.32 C ATOM 135 CG TYR A 10 3.573 8.509 0.021 1.00 1.12 C ATOM 136 CD1 TYR A 10 3.734 8.591 -1.361 1.00 1.02 C ATOM 137 CD2 TYR A 10 3.391 7.267 0.637 1.00 1.11 C ATOM 138 CE1 TYR A 10 3.710 7.428 -2.138 1.00 0.88 C ATOM 139 CE2 TYR A 10 3.364 6.102 -0.136 1.00 1.04 C ATOM 140 CZ TYR A 10 3.523 6.181 -1.525 1.00 0.91 C ATOM 141 OH TYR A 10 3.498 5.033 -2.290 1.00 0.92 O ATOM 0 H TYR A 10 1.945 11.507 2.773 1.00 1.28 H new ATOM 0 HA TYR A 10 2.275 11.443 0.447 1.00 1.22 H new ATOM 0 HB2 TYR A 10 4.354 10.452 0.432 1.00 1.32 H new ATOM 0 HB3 TYR A 10 3.960 9.518 1.861 1.00 1.32 H new ATOM 0 HD1 TYR A 10 3.877 9.552 -1.832 1.00 1.02 H new ATOM 0 HD2 TYR A 10 3.271 7.208 1.709 1.00 1.11 H new ATOM 0 HE1 TYR A 10 3.835 7.491 -3.209 1.00 0.88 H new ATOM 0 HE2 TYR A 10 3.221 5.142 0.338 1.00 1.04 H new ATOM 0 HH TYR A 10 3.361 4.256 -1.709 1.00 0.92 H new ATOM 151 N ARG A 11 1.125 9.814 -1.126 1.00 0.93 N ATOM 152 CA ARG A 11 0.064 9.148 -1.950 1.00 0.80 C ATOM 153 C ARG A 11 0.297 7.626 -2.003 1.00 0.66 C ATOM 154 O ARG A 11 0.762 7.028 -1.054 1.00 0.69 O ATOM 155 CB ARG A 11 0.211 9.774 -3.347 1.00 0.96 C ATOM 156 CG ARG A 11 0.004 11.290 -3.269 1.00 1.17 C ATOM 157 CD ARG A 11 -1.393 11.645 -3.787 1.00 1.09 C ATOM 158 NE ARG A 11 -1.714 12.955 -3.152 1.00 1.26 N ATOM 159 CZ ARG A 11 -2.284 12.989 -1.979 1.00 1.40 C ATOM 160 NH1 ARG A 11 -1.557 12.964 -0.901 1.00 1.62 N ATOM 161 NH2 ARG A 11 -3.580 13.050 -1.886 1.00 1.44 N ATOM 0 H ARG A 11 1.826 10.322 -1.665 1.00 0.93 H new ATOM 0 HA ARG A 11 -0.935 9.291 -1.538 1.00 0.80 H new ATOM 0 HB2 ARG A 11 1.200 9.554 -3.750 1.00 0.96 H new ATOM 0 HB3 ARG A 11 -0.516 9.334 -4.029 1.00 0.96 H new ATOM 0 HG2 ARG A 11 0.119 11.630 -2.240 1.00 1.17 H new ATOM 0 HG3 ARG A 11 0.763 11.802 -3.860 1.00 1.17 H new ATOM 0 HD2 ARG A 11 -1.404 11.719 -4.874 1.00 1.09 H new ATOM 0 HD3 ARG A 11 -2.122 10.883 -3.512 1.00 1.09 H new ATOM 0 HE ARG A 11 -1.488 13.825 -3.635 1.00 1.26 H new ATOM 0 HH11 ARG A 11 -0.541 12.918 -0.972 1.00 1.62 H new ATOM 0 HH12 ARG A 11 -2.003 12.991 0.016 1.00 1.62 H new ATOM 0 HH21 ARG A 11 -4.151 13.071 -2.731 1.00 1.44 H new ATOM 0 HH22 ARG A 11 -4.025 13.077 -0.968 1.00 1.44 H new ATOM 175 N GLY A 12 -0.006 7.001 -3.114 1.00 0.67 N ATOM 176 CA GLY A 12 0.221 5.530 -3.245 1.00 0.73 C ATOM 177 C GLY A 12 1.193 5.306 -4.402 1.00 0.76 C ATOM 178 O GLY A 12 1.197 4.273 -5.043 1.00 0.92 O ATOM 0 H GLY A 12 -0.403 7.450 -3.940 1.00 0.67 H new ATOM 0 HA2 GLY A 12 0.629 5.123 -2.320 1.00 0.73 H new ATOM 0 HA3 GLY A 12 -0.721 5.014 -3.432 1.00 0.73 H new ATOM 182 N ARG A 13 2.004 6.297 -4.674 1.00 0.69 N ATOM 183 CA ARG A 13 2.979 6.209 -5.793 1.00 0.75 C ATOM 184 C ARG A 13 4.423 6.305 -5.270 1.00 0.82 C ATOM 185 O ARG A 13 5.076 7.327 -5.391 1.00 0.87 O ATOM 186 CB ARG A 13 2.618 7.401 -6.694 1.00 0.80 C ATOM 187 CG ARG A 13 2.779 8.725 -5.932 1.00 0.81 C ATOM 188 CD ARG A 13 1.800 9.761 -6.490 1.00 0.92 C ATOM 189 NE ARG A 13 2.660 10.757 -7.189 1.00 1.05 N ATOM 190 CZ ARG A 13 3.116 11.795 -6.545 1.00 1.12 C ATOM 191 NH1 ARG A 13 2.307 12.756 -6.205 1.00 1.24 N ATOM 192 NH2 ARG A 13 4.381 11.864 -6.240 1.00 1.19 N ATOM 0 H ARG A 13 2.029 7.176 -4.157 1.00 0.69 H new ATOM 0 HA ARG A 13 2.928 5.261 -6.328 1.00 0.75 H new ATOM 0 HB2 ARG A 13 3.258 7.403 -7.576 1.00 0.80 H new ATOM 0 HB3 ARG A 13 1.591 7.300 -7.045 1.00 0.80 H new ATOM 0 HG2 ARG A 13 2.593 8.570 -4.869 1.00 0.81 H new ATOM 0 HG3 ARG A 13 3.802 9.089 -6.027 1.00 0.81 H new ATOM 0 HD2 ARG A 13 1.087 9.303 -7.176 1.00 0.92 H new ATOM 0 HD3 ARG A 13 1.221 10.228 -5.693 1.00 0.92 H new ATOM 0 HE ARG A 13 2.893 10.627 -8.174 1.00 1.05 H new ATOM 0 HH11 ARG A 13 1.317 12.697 -6.442 1.00 1.24 H new ATOM 0 HH12 ARG A 13 2.663 13.568 -5.701 1.00 1.24 H new ATOM 0 HH21 ARG A 13 5.012 11.107 -6.505 1.00 1.19 H new ATOM 0 HH22 ARG A 13 4.741 12.675 -5.736 1.00 1.19 H new ATOM 206 N LYS A 14 4.923 5.247 -4.686 1.00 0.92 N ATOM 207 CA LYS A 14 6.324 5.259 -4.146 1.00 1.09 C ATOM 208 C LYS A 14 7.360 5.219 -5.288 1.00 1.12 C ATOM 209 O LYS A 14 8.226 4.363 -5.329 1.00 1.28 O ATOM 210 CB LYS A 14 6.432 4.006 -3.255 1.00 1.28 C ATOM 211 CG LYS A 14 5.959 2.745 -4.008 1.00 1.30 C ATOM 212 CD LYS A 14 7.155 1.880 -4.441 1.00 1.54 C ATOM 213 CE LYS A 14 8.171 1.750 -3.298 1.00 1.89 C ATOM 214 NZ LYS A 14 9.348 2.565 -3.726 1.00 1.86 N ATOM 0 H LYS A 14 4.421 4.368 -4.557 1.00 0.92 H new ATOM 0 HA LYS A 14 6.530 6.170 -3.584 1.00 1.09 H new ATOM 0 HB2 LYS A 14 7.465 3.874 -2.932 1.00 1.28 H new ATOM 0 HB3 LYS A 14 5.831 4.143 -2.356 1.00 1.28 H new ATOM 0 HG2 LYS A 14 5.297 2.162 -3.368 1.00 1.30 H new ATOM 0 HG3 LYS A 14 5.380 3.036 -4.884 1.00 1.30 H new ATOM 0 HD2 LYS A 14 6.806 0.891 -4.739 1.00 1.54 H new ATOM 0 HD3 LYS A 14 7.635 2.325 -5.313 1.00 1.54 H new ATOM 0 HE2 LYS A 14 7.757 2.119 -2.359 1.00 1.89 H new ATOM 0 HE3 LYS A 14 8.451 0.709 -3.136 1.00 1.89 H new ATOM 0 HZ1 LYS A 14 9.788 3.004 -2.892 1.00 1.86 H new ATOM 0 HZ2 LYS A 14 10.041 1.952 -4.201 1.00 1.86 H new ATOM 0 HZ3 LYS A 14 9.035 3.308 -4.383 1.00 1.86 H new ATOM 228 N SER A 15 7.285 6.154 -6.204 1.00 1.00 N ATOM 229 CA SER A 15 8.260 6.185 -7.340 1.00 1.05 C ATOM 230 C SER A 15 9.105 7.466 -7.295 1.00 0.92 C ATOM 231 O SER A 15 8.662 8.500 -6.829 1.00 1.23 O ATOM 232 CB SER A 15 7.396 6.159 -8.601 1.00 1.23 C ATOM 233 OG SER A 15 8.228 6.305 -9.746 1.00 1.35 O ATOM 0 H SER A 15 6.589 6.899 -6.214 1.00 1.00 H new ATOM 0 HA SER A 15 8.959 5.349 -7.301 1.00 1.05 H new ATOM 0 HB2 SER A 15 6.843 5.222 -8.657 1.00 1.23 H new ATOM 0 HB3 SER A 15 6.660 6.962 -8.568 1.00 1.23 H new ATOM 0 HG SER A 15 7.676 6.287 -10.556 1.00 1.35 H new ATOM 239 N GLY A 16 10.320 7.400 -7.783 1.00 1.03 N ATOM 240 CA GLY A 16 11.207 8.604 -7.781 1.00 1.17 C ATOM 241 C GLY A 16 12.430 8.340 -8.666 1.00 1.39 C ATOM 242 O GLY A 16 13.483 7.969 -8.184 1.00 1.80 O ATOM 0 H GLY A 16 10.737 6.560 -8.184 1.00 1.03 H new ATOM 0 HA2 GLY A 16 10.660 9.472 -8.148 1.00 1.17 H new ATOM 0 HA3 GLY A 16 11.524 8.834 -6.764 1.00 1.17 H new ATOM 246 N ASN A 17 12.295 8.522 -9.956 1.00 1.34 N ATOM 247 CA ASN A 17 13.449 8.275 -10.880 1.00 1.79 C ATOM 248 C ASN A 17 14.091 9.598 -11.334 1.00 1.72 C ATOM 249 O ASN A 17 14.717 9.666 -12.376 1.00 2.06 O ATOM 250 CB ASN A 17 12.841 7.540 -12.077 1.00 2.09 C ATOM 251 CG ASN A 17 13.865 6.562 -12.654 1.00 2.69 C ATOM 252 OD1 ASN A 17 13.773 5.372 -12.439 1.00 2.98 O ATOM 253 ND2 ASN A 17 14.849 7.013 -13.382 1.00 2.93 N ATOM 0 H ASN A 17 11.436 8.831 -10.411 1.00 1.34 H new ATOM 0 HA ASN A 17 14.239 7.702 -10.395 1.00 1.79 H new ATOM 0 HB2 ASN A 17 11.944 7.003 -11.769 1.00 2.09 H new ATOM 0 HB3 ASN A 17 12.537 8.256 -12.840 1.00 2.09 H new ATOM 0 HD21 ASN A 17 15.537 6.366 -13.768 1.00 2.93 H new ATOM 0 HD22 ASN A 17 14.931 8.013 -13.566 1.00 2.93 H new ATOM 260 N LYS A 18 13.947 10.643 -10.561 1.00 1.36 N ATOM 261 CA LYS A 18 14.553 11.955 -10.946 1.00 1.38 C ATOM 262 C LYS A 18 15.890 12.157 -10.211 1.00 1.45 C ATOM 263 O LYS A 18 16.163 11.483 -9.233 1.00 1.48 O ATOM 264 CB LYS A 18 13.526 13.003 -10.514 1.00 1.10 C ATOM 265 CG LYS A 18 12.580 13.310 -11.680 1.00 1.31 C ATOM 266 CD LYS A 18 12.287 14.814 -11.725 1.00 1.26 C ATOM 267 CE LYS A 18 10.982 15.114 -10.973 1.00 1.10 C ATOM 268 NZ LYS A 18 11.332 15.021 -9.524 1.00 0.76 N ATOM 0 H LYS A 18 13.436 10.646 -9.679 1.00 1.36 H new ATOM 0 HA LYS A 18 14.771 12.019 -12.012 1.00 1.38 H new ATOM 0 HB2 LYS A 18 12.958 12.638 -9.658 1.00 1.10 H new ATOM 0 HB3 LYS A 18 14.033 13.914 -10.195 1.00 1.10 H new ATOM 0 HG2 LYS A 18 13.029 12.989 -12.620 1.00 1.31 H new ATOM 0 HG3 LYS A 18 11.651 12.752 -11.564 1.00 1.31 H new ATOM 0 HD2 LYS A 18 13.111 15.368 -11.276 1.00 1.26 H new ATOM 0 HD3 LYS A 18 12.206 15.147 -12.760 1.00 1.26 H new ATOM 0 HE2 LYS A 18 10.603 16.105 -11.223 1.00 1.10 H new ATOM 0 HE3 LYS A 18 10.203 14.399 -11.236 1.00 1.10 H new ATOM 0 HZ1 LYS A 18 10.821 15.757 -8.996 1.00 0.76 H new ATOM 0 HZ2 LYS A 18 11.063 14.084 -9.161 1.00 0.76 H new ATOM 0 HZ3 LYS A 18 12.356 15.157 -9.405 1.00 0.76 H new ATOM 282 N PRO A 19 16.682 13.081 -10.714 1.00 1.60 N ATOM 283 CA PRO A 19 18.008 13.341 -10.069 1.00 1.78 C ATOM 284 C PRO A 19 17.842 13.689 -8.580 1.00 1.66 C ATOM 285 O PRO A 19 16.833 14.239 -8.185 1.00 1.45 O ATOM 286 CB PRO A 19 18.569 14.529 -10.848 1.00 1.94 C ATOM 287 CG PRO A 19 17.372 15.221 -11.402 1.00 1.80 C ATOM 288 CD PRO A 19 16.343 14.155 -11.665 1.00 1.67 C ATOM 0 HA PRO A 19 18.664 12.471 -10.098 1.00 1.78 H new ATOM 0 HB2 PRO A 19 19.144 15.191 -10.200 1.00 1.94 H new ATOM 0 HB3 PRO A 19 19.239 14.200 -11.643 1.00 1.94 H new ATOM 0 HG2 PRO A 19 16.992 15.961 -10.698 1.00 1.80 H new ATOM 0 HG3 PRO A 19 17.622 15.753 -12.320 1.00 1.80 H new ATOM 0 HD2 PRO A 19 15.332 14.528 -11.500 1.00 1.67 H new ATOM 0 HD3 PRO A 19 16.389 13.803 -12.696 1.00 1.67 H new ATOM 296 N PRO A 20 18.848 13.348 -7.805 1.00 1.92 N ATOM 297 CA PRO A 20 18.782 13.635 -6.336 1.00 2.00 C ATOM 298 C PRO A 20 18.437 15.108 -6.058 1.00 1.93 C ATOM 299 O PRO A 20 17.681 15.408 -5.154 1.00 1.92 O ATOM 300 CB PRO A 20 20.183 13.295 -5.830 1.00 2.38 C ATOM 301 CG PRO A 20 21.063 13.441 -7.023 1.00 2.47 C ATOM 302 CD PRO A 20 20.234 13.059 -8.218 1.00 2.25 C ATOM 0 HA PRO A 20 18.001 13.059 -5.839 1.00 2.00 H new ATOM 0 HB2 PRO A 20 20.488 13.967 -5.028 1.00 2.38 H new ATOM 0 HB3 PRO A 20 20.224 12.282 -5.429 1.00 2.38 H new ATOM 0 HG2 PRO A 20 21.425 14.465 -7.114 1.00 2.47 H new ATOM 0 HG3 PRO A 20 21.940 12.799 -6.939 1.00 2.47 H new ATOM 0 HD2 PRO A 20 20.516 13.636 -9.099 1.00 2.25 H new ATOM 0 HD3 PRO A 20 20.363 12.007 -8.472 1.00 2.25 H new ATOM 310 N SER A 21 18.979 16.026 -6.827 1.00 1.99 N ATOM 311 CA SER A 21 18.673 17.479 -6.601 1.00 2.01 C ATOM 312 C SER A 21 17.156 17.716 -6.635 1.00 1.73 C ATOM 313 O SER A 21 16.603 18.367 -5.768 1.00 1.80 O ATOM 314 CB SER A 21 19.358 18.221 -7.754 1.00 2.13 C ATOM 315 OG SER A 21 19.006 19.601 -7.706 1.00 2.21 O ATOM 0 H SER A 21 19.618 15.834 -7.599 1.00 1.99 H new ATOM 0 HA SER A 21 19.027 17.824 -5.630 1.00 2.01 H new ATOM 0 HB2 SER A 21 20.440 18.108 -7.682 1.00 2.13 H new ATOM 0 HB3 SER A 21 19.055 17.790 -8.709 1.00 2.13 H new ATOM 0 HG SER A 21 19.445 20.076 -8.442 1.00 2.21 H new ATOM 321 N LYS A 22 16.485 17.189 -7.628 1.00 1.47 N ATOM 322 CA LYS A 22 15.003 17.370 -7.726 1.00 1.23 C ATOM 323 C LYS A 22 14.338 16.010 -7.980 1.00 0.97 C ATOM 324 O LYS A 22 13.689 15.800 -8.989 1.00 0.92 O ATOM 325 CB LYS A 22 14.784 18.317 -8.918 1.00 1.33 C ATOM 326 CG LYS A 22 15.642 19.580 -8.764 1.00 1.62 C ATOM 327 CD LYS A 22 15.120 20.426 -7.597 1.00 1.72 C ATOM 328 CE LYS A 22 16.136 21.525 -7.261 1.00 2.04 C ATOM 329 NZ LYS A 22 17.182 20.858 -6.428 1.00 2.15 N ATOM 0 H LYS A 22 16.901 16.638 -8.379 1.00 1.47 H new ATOM 0 HA LYS A 22 14.570 17.778 -6.813 1.00 1.23 H new ATOM 0 HB2 LYS A 22 15.040 17.807 -9.847 1.00 1.33 H new ATOM 0 HB3 LYS A 22 13.731 18.591 -8.984 1.00 1.33 H new ATOM 0 HG2 LYS A 22 16.682 19.305 -8.588 1.00 1.62 H new ATOM 0 HG3 LYS A 22 15.618 20.161 -9.686 1.00 1.62 H new ATOM 0 HD2 LYS A 22 14.161 20.872 -7.859 1.00 1.72 H new ATOM 0 HD3 LYS A 22 14.951 19.795 -6.725 1.00 1.72 H new ATOM 0 HE2 LYS A 22 16.568 21.951 -8.167 1.00 2.04 H new ATOM 0 HE3 LYS A 22 15.664 22.343 -6.717 1.00 2.04 H new ATOM 0 HZ1 LYS A 22 17.556 21.535 -5.732 1.00 2.15 H new ATOM 0 HZ2 LYS A 22 16.764 20.046 -5.931 1.00 2.15 H new ATOM 0 HZ3 LYS A 22 17.955 20.528 -7.040 1.00 2.15 H new ATOM 343 N THR A 23 14.510 15.079 -7.075 1.00 0.99 N ATOM 344 CA THR A 23 13.907 13.718 -7.266 1.00 0.87 C ATOM 345 C THR A 23 12.439 13.678 -6.802 1.00 0.71 C ATOM 346 O THR A 23 11.718 12.748 -7.111 1.00 0.77 O ATOM 347 CB THR A 23 14.782 12.770 -6.430 1.00 1.12 C ATOM 348 OG1 THR A 23 14.644 11.446 -6.928 1.00 1.18 O ATOM 349 CG2 THR A 23 14.358 12.806 -4.958 1.00 1.27 C ATOM 0 H THR A 23 15.041 15.199 -6.212 1.00 0.99 H new ATOM 0 HA THR A 23 13.888 13.432 -8.318 1.00 0.87 H new ATOM 0 HB THR A 23 15.821 13.091 -6.503 1.00 1.12 H new ATOM 0 HG1 THR A 23 15.127 11.364 -7.776 1.00 1.18 H new ATOM 0 HG21 THR A 23 14.988 12.129 -4.381 1.00 1.27 H new ATOM 0 HG22 THR A 23 14.467 13.820 -4.573 1.00 1.27 H new ATOM 0 HG23 THR A 23 13.317 12.495 -4.872 1.00 1.27 H new ATOM 357 N CYS A 24 11.989 14.672 -6.075 1.00 0.71 N ATOM 358 CA CYS A 24 10.567 14.673 -5.603 1.00 0.77 C ATOM 359 C CYS A 24 9.633 15.218 -6.695 1.00 0.71 C ATOM 360 O CYS A 24 10.016 16.054 -7.497 1.00 0.73 O ATOM 361 CB CYS A 24 10.553 15.591 -4.377 1.00 1.08 C ATOM 362 SG CYS A 24 11.418 14.784 -3.007 1.00 1.52 S ATOM 0 H CYS A 24 12.542 15.480 -5.789 1.00 0.71 H new ATOM 0 HA CYS A 24 10.217 13.668 -5.366 1.00 0.77 H new ATOM 0 HB2 CYS A 24 11.033 16.540 -4.615 1.00 1.08 H new ATOM 0 HB3 CYS A 24 9.526 15.816 -4.090 1.00 1.08 H new ATOM 0 HG CYS A 24 11.408 15.565 -1.967 1.00 1.52 H new ATOM 368 N LEU A 25 8.414 14.744 -6.730 1.00 0.84 N ATOM 369 CA LEU A 25 7.438 15.219 -7.762 1.00 1.04 C ATOM 370 C LEU A 25 6.027 15.281 -7.155 1.00 1.16 C ATOM 371 O LEU A 25 5.331 14.287 -7.071 1.00 1.12 O ATOM 372 CB LEU A 25 7.512 14.190 -8.904 1.00 1.11 C ATOM 373 CG LEU A 25 7.399 12.761 -8.350 1.00 1.04 C ATOM 374 CD1 LEU A 25 6.405 11.962 -9.193 1.00 1.38 C ATOM 375 CD2 LEU A 25 8.769 12.081 -8.409 1.00 1.10 C ATOM 0 H LEU A 25 8.049 14.044 -6.085 1.00 0.84 H new ATOM 0 HA LEU A 25 7.669 16.221 -8.124 1.00 1.04 H new ATOM 0 HB2 LEU A 25 6.710 14.373 -9.619 1.00 1.11 H new ATOM 0 HB3 LEU A 25 8.452 14.304 -9.443 1.00 1.11 H new ATOM 0 HG LEU A 25 7.053 12.801 -7.317 1.00 1.04 H new ATOM 0 HD11 LEU A 25 6.326 10.949 -8.799 1.00 1.38 H new ATOM 0 HD12 LEU A 25 5.428 12.443 -9.156 1.00 1.38 H new ATOM 0 HD13 LEU A 25 6.752 11.924 -10.226 1.00 1.38 H new ATOM 0 HD21 LEU A 25 8.689 11.067 -8.016 1.00 1.10 H new ATOM 0 HD22 LEU A 25 9.112 12.044 -9.443 1.00 1.10 H new ATOM 0 HD23 LEU A 25 9.482 12.647 -7.810 1.00 1.10 H new ATOM 387 N LYS A 26 5.611 16.448 -6.716 1.00 1.40 N ATOM 388 CA LYS A 26 4.257 16.594 -6.090 1.00 1.61 C ATOM 389 C LYS A 26 4.123 15.621 -4.909 1.00 1.48 C ATOM 390 O LYS A 26 3.324 14.703 -4.928 1.00 1.43 O ATOM 391 CB LYS A 26 3.250 16.264 -7.200 1.00 1.76 C ATOM 392 CG LYS A 26 2.627 17.559 -7.728 1.00 2.18 C ATOM 393 CD LYS A 26 3.052 17.776 -9.184 1.00 2.33 C ATOM 394 CE LYS A 26 1.822 18.095 -10.041 1.00 2.75 C ATOM 395 NZ LYS A 26 1.173 16.775 -10.301 1.00 3.26 N ATOM 0 H LYS A 26 6.155 17.309 -6.765 1.00 1.40 H new ATOM 0 HA LYS A 26 4.088 17.596 -5.696 1.00 1.61 H new ATOM 0 HB2 LYS A 26 3.748 15.731 -8.010 1.00 1.76 H new ATOM 0 HB3 LYS A 26 2.472 15.605 -6.815 1.00 1.76 H new ATOM 0 HG2 LYS A 26 1.540 17.506 -7.660 1.00 2.18 H new ATOM 0 HG3 LYS A 26 2.944 18.403 -7.116 1.00 2.18 H new ATOM 0 HD2 LYS A 26 3.771 18.593 -9.245 1.00 2.33 H new ATOM 0 HD3 LYS A 26 3.550 16.884 -9.564 1.00 2.33 H new ATOM 0 HE2 LYS A 26 1.144 18.771 -9.520 1.00 2.75 H new ATOM 0 HE3 LYS A 26 2.107 18.584 -10.973 1.00 2.75 H new ATOM 0 HZ1 LYS A 26 0.323 16.915 -10.883 1.00 3.26 H new ATOM 0 HZ2 LYS A 26 1.839 16.154 -10.804 1.00 3.26 H new ATOM 0 HZ3 LYS A 26 0.905 16.336 -9.397 1.00 3.26 H new ATOM 409 N GLU A 27 4.911 15.814 -3.882 1.00 1.50 N ATOM 410 CA GLU A 27 4.846 14.902 -2.698 1.00 1.50 C ATOM 411 C GLU A 27 3.728 15.353 -1.750 1.00 1.79 C ATOM 412 O GLU A 27 3.973 15.817 -0.650 1.00 2.04 O ATOM 413 CB GLU A 27 6.224 15.013 -2.027 1.00 1.52 C ATOM 414 CG GLU A 27 7.331 14.625 -3.021 1.00 1.27 C ATOM 415 CD GLU A 27 7.031 13.252 -3.633 1.00 1.10 C ATOM 416 OE1 GLU A 27 7.147 12.270 -2.922 1.00 1.20 O ATOM 417 OE2 GLU A 27 6.691 13.209 -4.804 1.00 1.12 O ATOM 0 H GLU A 27 5.598 16.565 -3.811 1.00 1.50 H new ATOM 0 HA GLU A 27 4.623 13.872 -2.976 1.00 1.50 H new ATOM 0 HB2 GLU A 27 6.383 16.032 -1.673 1.00 1.52 H new ATOM 0 HB3 GLU A 27 6.265 14.362 -1.154 1.00 1.52 H new ATOM 0 HG2 GLU A 27 7.403 15.375 -3.809 1.00 1.27 H new ATOM 0 HG3 GLU A 27 8.295 14.603 -2.513 1.00 1.27 H new ATOM 424 N GLU A 28 2.497 15.225 -2.178 1.00 1.80 N ATOM 425 CA GLU A 28 1.347 15.646 -1.322 1.00 2.10 C ATOM 426 C GLU A 28 1.117 14.617 -0.205 1.00 2.04 C ATOM 427 O GLU A 28 1.030 13.427 -0.453 1.00 1.75 O ATOM 428 CB GLU A 28 0.140 15.702 -2.267 1.00 2.11 C ATOM 429 CG GLU A 28 0.487 16.541 -3.511 1.00 2.16 C ATOM 430 CD GLU A 28 0.251 15.732 -4.798 1.00 1.84 C ATOM 431 OE1 GLU A 28 0.347 14.514 -4.751 1.00 1.57 O ATOM 432 OE2 GLU A 28 -0.015 16.351 -5.816 1.00 2.00 O ATOM 0 H GLU A 28 2.238 14.845 -3.089 1.00 1.80 H new ATOM 0 HA GLU A 28 1.522 16.606 -0.837 1.00 2.10 H new ATOM 0 HB2 GLU A 28 -0.146 14.694 -2.566 1.00 2.11 H new ATOM 0 HB3 GLU A 28 -0.717 16.137 -1.752 1.00 2.11 H new ATOM 0 HG2 GLU A 28 -0.122 17.445 -3.527 1.00 2.16 H new ATOM 0 HG3 GLU A 28 1.528 16.859 -3.462 1.00 2.16 H new ATOM 439 N MET A 29 1.016 15.069 1.019 1.00 2.39 N ATOM 440 CA MET A 29 0.793 14.123 2.160 1.00 2.47 C ATOM 441 C MET A 29 -0.691 13.734 2.262 1.00 2.41 C ATOM 442 O MET A 29 -1.532 14.295 1.585 1.00 2.45 O ATOM 443 CB MET A 29 1.238 14.894 3.408 1.00 2.93 C ATOM 444 CG MET A 29 2.025 13.966 4.338 1.00 3.07 C ATOM 445 SD MET A 29 3.565 13.458 3.532 1.00 3.59 S ATOM 446 CE MET A 29 4.453 15.024 3.720 1.00 3.69 C ATOM 0 H MET A 29 1.078 16.053 1.280 1.00 2.39 H new ATOM 0 HA MET A 29 1.348 13.193 2.034 1.00 2.47 H new ATOM 0 HB2 MET A 29 1.856 15.745 3.120 1.00 2.93 H new ATOM 0 HB3 MET A 29 0.368 15.294 3.929 1.00 2.93 H new ATOM 0 HG2 MET A 29 2.245 14.476 5.276 1.00 3.07 H new ATOM 0 HG3 MET A 29 1.426 13.089 4.585 1.00 3.07 H new ATOM 0 HE1 MET A 29 5.508 14.824 3.905 1.00 3.69 H new ATOM 0 HE2 MET A 29 4.350 15.612 2.808 1.00 3.69 H new ATOM 0 HE3 MET A 29 4.036 15.580 4.560 1.00 3.69 H new ATOM 456 N ALA A 30 -1.003 12.775 3.109 1.00 2.41 N ATOM 457 CA ALA A 30 -2.422 12.312 3.292 1.00 2.38 C ATOM 458 C ALA A 30 -2.931 11.591 2.031 1.00 2.13 C ATOM 459 O ALA A 30 -2.927 10.372 2.037 1.00 2.12 O ATOM 460 CB ALA A 30 -3.242 13.577 3.585 1.00 2.59 C ATOM 461 OXT ALA A 30 -3.314 12.263 1.083 1.00 2.10 O ATOM 0 H ALA A 30 -0.322 12.286 3.690 1.00 2.41 H new ATOM 0 HA ALA A 30 -2.508 11.592 4.106 1.00 2.38 H new ATOM 0 HB1 ALA A 30 -4.288 13.307 3.729 1.00 2.59 H new ATOM 0 HB2 ALA A 30 -2.863 14.055 4.488 1.00 2.59 H new ATOM 0 HB3 ALA A 30 -3.157 14.268 2.746 1.00 2.59 H new TER 467 ALA A 30