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 10 TYR OH : rot 110:sc= -0.0659 USER MOD Set 1.2: A 14 LYS NZ :NH3+ -154:sc= 1.13 (180deg=-0.281) USER MOD Single : A 1 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 1 MET N :NH3+ -125:sc= 1.05 (180deg=-0.345) USER MOD Single : A 3 SER OG : rot 150:sc= 0.529 USER MOD Single : A 4 SER OG : rot 180:sc= 0 USER MOD Single : A 6 CYS SG : rot 180:sc= 0 USER MOD Single : A 9 SER OG : rot 79:sc= 0.507 USER MOD Single : A 15 SER OG : rot -111:sc= 0.127 USER MOD Single : A 17 ASN : amide:sc= -0.0111 K(o=-0.011,f=-0.82) USER MOD Single : A 18 LYS NZ :NH3+ 177:sc= 1.21 (180deg=1.18) USER MOD Single : A 21 SER OG : rot -94:sc= 1.63 USER MOD Single : A 22 LYS NZ :NH3+ 155:sc= 0.0858 (180deg=-0.00222) 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+ -102:sc= 2.35 (180deg=-1.44) USER MOD Single : A 29 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N MET A 1 3.038 6.212 25.542 1.00 3.40 N ATOM 2 CA MET A 1 2.201 5.332 24.667 1.00 2.98 C ATOM 3 C MET A 1 2.533 5.574 23.186 1.00 2.62 C ATOM 4 O MET A 1 3.202 6.530 22.842 1.00 2.69 O ATOM 5 CB MET A 1 0.743 5.715 24.970 1.00 3.13 C ATOM 6 CG MET A 1 0.484 7.178 24.584 1.00 3.34 C ATOM 7 SD MET A 1 0.604 8.221 26.059 1.00 3.98 S ATOM 8 CE MET A 1 0.043 9.761 25.293 1.00 4.48 C ATOM 0 H1 MET A 1 3.550 5.628 26.234 1.00 3.40 H new ATOM 0 H2 MET A 1 3.721 6.734 24.957 1.00 3.40 H new ATOM 0 H3 MET A 1 2.425 6.886 26.044 1.00 3.40 H new ATOM 0 HA MET A 1 2.385 4.275 24.860 1.00 2.98 H new ATOM 0 HB2 MET A 1 0.066 5.061 24.419 1.00 3.13 H new ATOM 0 HB3 MET A 1 0.535 5.569 26.030 1.00 3.13 H new ATOM 0 HG2 MET A 1 1.208 7.502 23.837 1.00 3.34 H new ATOM 0 HG3 MET A 1 -0.504 7.277 24.135 1.00 3.34 H new ATOM 0 HE1 MET A 1 0.039 10.557 26.037 1.00 4.48 H new ATOM 0 HE2 MET A 1 0.716 10.029 24.479 1.00 4.48 H new ATOM 0 HE3 MET A 1 -0.965 9.626 24.901 1.00 4.48 H new ATOM 20 N ILE A 2 2.069 4.716 22.312 1.00 2.40 N ATOM 21 CA ILE A 2 2.354 4.893 20.853 1.00 2.22 C ATOM 22 C ILE A 2 1.163 5.570 20.154 1.00 1.94 C ATOM 23 O ILE A 2 0.076 5.646 20.696 1.00 1.91 O ATOM 24 CB ILE A 2 2.577 3.470 20.315 1.00 2.45 C ATOM 25 CG1 ILE A 2 3.303 3.539 18.968 1.00 2.54 C ATOM 26 CG2 ILE A 2 1.232 2.754 20.131 1.00 2.51 C ATOM 27 CD1 ILE A 2 4.015 2.212 18.700 1.00 3.13 C ATOM 0 H ILE A 2 1.504 3.899 22.545 1.00 2.40 H new ATOM 0 HA ILE A 2 3.220 5.530 20.673 1.00 2.22 H new ATOM 0 HB ILE A 2 3.181 2.914 21.032 1.00 2.45 H new ATOM 0 HG12 ILE A 2 2.591 3.749 18.170 1.00 2.54 H new ATOM 0 HG13 ILE A 2 4.025 4.356 18.974 1.00 2.54 H new ATOM 0 HG21 ILE A 2 1.405 1.748 19.750 1.00 2.51 H new ATOM 0 HG22 ILE A 2 0.717 2.695 21.090 1.00 2.51 H new ATOM 0 HG23 ILE A 2 0.618 3.310 19.423 1.00 2.51 H new ATOM 0 HD11 ILE A 2 4.531 2.263 17.741 1.00 3.13 H new ATOM 0 HD12 ILE A 2 4.739 2.021 19.492 1.00 3.13 H new ATOM 0 HD13 ILE A 2 3.283 1.405 18.676 1.00 3.13 H new ATOM 39 N SER A 3 1.363 6.061 18.954 1.00 1.91 N ATOM 40 CA SER A 3 0.245 6.733 18.213 1.00 1.85 C ATOM 41 C SER A 3 -0.904 5.745 17.971 1.00 1.88 C ATOM 42 O SER A 3 -2.055 6.057 18.208 1.00 2.14 O ATOM 43 CB SER A 3 0.854 7.184 16.880 1.00 1.85 C ATOM 44 OG SER A 3 -0.181 7.352 15.915 1.00 1.78 O ATOM 0 H SER A 3 2.252 6.026 18.455 1.00 1.91 H new ATOM 0 HA SER A 3 -0.169 7.571 18.773 1.00 1.85 H new ATOM 0 HB2 SER A 3 1.396 8.120 17.014 1.00 1.85 H new ATOM 0 HB3 SER A 3 1.575 6.446 16.530 1.00 1.85 H new ATOM 0 HG SER A 3 0.077 8.049 15.276 1.00 1.78 H new ATOM 50 N SER A 4 -0.594 4.558 17.490 1.00 1.80 N ATOM 51 CA SER A 4 -1.654 3.528 17.213 1.00 2.07 C ATOM 52 C SER A 4 -2.625 3.998 16.113 1.00 2.10 C ATOM 53 O SER A 4 -3.636 3.371 15.866 1.00 2.38 O ATOM 54 CB SER A 4 -2.396 3.342 18.538 1.00 2.43 C ATOM 55 OG SER A 4 -2.196 2.014 19.005 1.00 2.69 O ATOM 0 H SER A 4 0.357 4.257 17.276 1.00 1.80 H new ATOM 0 HA SER A 4 -1.215 2.598 16.853 1.00 2.07 H new ATOM 0 HB2 SER A 4 -2.033 4.058 19.275 1.00 2.43 H new ATOM 0 HB3 SER A 4 -3.460 3.536 18.403 1.00 2.43 H new ATOM 0 HG SER A 4 -2.669 1.891 19.855 1.00 2.69 H new ATOM 61 N VAL A 5 -2.324 5.091 15.458 1.00 1.94 N ATOM 62 CA VAL A 5 -3.222 5.605 14.378 1.00 2.10 C ATOM 63 C VAL A 5 -2.425 5.827 13.086 1.00 1.88 C ATOM 64 O VAL A 5 -2.827 5.398 12.021 1.00 2.03 O ATOM 65 CB VAL A 5 -3.772 6.930 14.919 1.00 2.19 C ATOM 66 CG1 VAL A 5 -4.607 7.621 13.840 1.00 2.48 C ATOM 67 CG2 VAL A 5 -4.652 6.657 16.142 1.00 2.44 C ATOM 0 H VAL A 5 -1.490 5.653 15.626 1.00 1.94 H new ATOM 0 HA VAL A 5 -4.022 4.906 14.133 1.00 2.10 H new ATOM 0 HB VAL A 5 -2.940 7.575 15.202 1.00 2.19 H new ATOM 0 HG11 VAL A 5 -4.996 8.562 14.228 1.00 2.48 H new ATOM 0 HG12 VAL A 5 -3.983 7.818 12.968 1.00 2.48 H new ATOM 0 HG13 VAL A 5 -5.437 6.976 13.554 1.00 2.48 H new ATOM 0 HG21 VAL A 5 -5.043 7.599 16.527 1.00 2.44 H new ATOM 0 HG22 VAL A 5 -5.481 6.010 15.856 1.00 2.44 H new ATOM 0 HG23 VAL A 5 -4.059 6.168 16.915 1.00 2.44 H new ATOM 77 N CYS A 6 -1.297 6.497 13.183 1.00 1.58 N ATOM 78 CA CYS A 6 -0.440 6.770 11.981 1.00 1.38 C ATOM 79 C CYS A 6 -1.158 7.704 10.993 1.00 1.36 C ATOM 80 O CYS A 6 -2.343 7.957 11.100 1.00 1.61 O ATOM 81 CB CYS A 6 -0.176 5.401 11.344 1.00 1.56 C ATOM 82 SG CYS A 6 1.434 5.420 10.514 1.00 1.68 S ATOM 0 H CYS A 6 -0.929 6.871 14.058 1.00 1.58 H new ATOM 0 HA CYS A 6 0.488 7.271 12.257 1.00 1.38 H new ATOM 0 HB2 CYS A 6 -0.194 4.623 12.108 1.00 1.56 H new ATOM 0 HB3 CYS A 6 -0.963 5.163 10.628 1.00 1.56 H new ATOM 0 HG CYS A 6 1.659 4.258 9.976 1.00 1.68 H new ATOM 88 N VAL A 7 -0.436 8.218 10.032 1.00 1.22 N ATOM 89 CA VAL A 7 -1.049 9.135 9.027 1.00 1.36 C ATOM 90 C VAL A 7 -1.039 8.474 7.644 1.00 1.23 C ATOM 91 O VAL A 7 -0.339 7.506 7.410 1.00 1.16 O ATOM 92 CB VAL A 7 -0.168 10.391 9.026 1.00 1.50 C ATOM 93 CG1 VAL A 7 -0.859 11.505 8.236 1.00 1.85 C ATOM 94 CG2 VAL A 7 0.064 10.869 10.465 1.00 1.57 C ATOM 0 H VAL A 7 0.560 8.040 9.900 1.00 1.22 H new ATOM 0 HA VAL A 7 -2.085 9.372 9.267 1.00 1.36 H new ATOM 0 HB VAL A 7 0.789 10.149 8.564 1.00 1.50 H new ATOM 0 HG11 VAL A 7 -0.231 12.396 8.237 1.00 1.85 H new ATOM 0 HG12 VAL A 7 -1.021 11.177 7.209 1.00 1.85 H new ATOM 0 HG13 VAL A 7 -1.819 11.737 8.698 1.00 1.85 H new ATOM 0 HG21 VAL A 7 0.690 11.761 10.456 1.00 1.57 H new ATOM 0 HG22 VAL A 7 -0.894 11.103 10.930 1.00 1.57 H new ATOM 0 HG23 VAL A 7 0.561 10.083 11.034 1.00 1.57 H new HETATM 104 N SEP A 8 -1.808 9.000 6.728 1.00 1.30 N HETATM 105 CA SEP A 8 -1.857 8.420 5.344 1.00 1.23 C HETATM 106 CB SEP A 8 -2.778 9.343 4.541 1.00 1.36 C HETATM 107 OG SEP A 8 -3.963 8.625 4.170 1.00 1.45 O HETATM 108 C SEP A 8 -0.456 8.388 4.721 1.00 1.07 C HETATM 109 O SEP A 8 -0.106 7.456 4.026 1.00 0.99 O HETATM 110 P SEP A 8 -4.007 7.754 2.816 1.00 1.59 P HETATM 111 O1P SEP A 8 -5.364 7.186 2.674 1.00 1.78 O HETATM 112 O2P SEP A 8 -3.432 8.570 1.721 1.00 1.75 O HETATM 113 O3P SEP A 8 -2.987 6.552 3.136 1.00 1.68 O HETATM 0 HB3 SEP A 8 -3.041 10.219 5.134 1.00 1.36 H new HETATM 0 HB2 SEP A 8 -2.264 9.704 3.650 1.00 1.36 H new HETATM 0 HA SEP A 8 -2.223 7.393 5.353 1.00 1.23 H new HETATM 0 H SEP A 8 -2.335 9.846 6.945 1.00 1.30 H new ATOM 119 N SER A 9 0.338 9.404 4.979 1.00 1.08 N ATOM 120 CA SER A 9 1.733 9.475 4.428 1.00 0.97 C ATOM 121 C SER A 9 1.728 9.470 2.896 1.00 0.87 C ATOM 122 O SER A 9 1.561 8.441 2.279 1.00 0.79 O ATOM 123 CB SER A 9 2.457 8.239 4.957 1.00 0.91 C ATOM 124 OG SER A 9 2.361 8.199 6.376 1.00 1.09 O ATOM 0 H SER A 9 0.073 10.201 5.558 1.00 1.08 H new ATOM 0 HA SER A 9 2.225 10.398 4.736 1.00 0.97 H new ATOM 0 HB2 SER A 9 2.020 7.338 4.528 1.00 0.91 H new ATOM 0 HB3 SER A 9 3.504 8.261 4.654 1.00 0.91 H new ATOM 0 HG SER A 9 1.479 7.859 6.635 1.00 1.09 H new ATOM 130 N TYR A 10 1.935 10.624 2.299 1.00 0.91 N ATOM 131 CA TYR A 10 1.976 10.766 0.801 1.00 0.87 C ATOM 132 C TYR A 10 0.878 9.931 0.096 1.00 0.79 C ATOM 133 O TYR A 10 -0.025 9.407 0.719 1.00 0.83 O ATOM 134 CB TYR A 10 3.421 10.354 0.415 1.00 0.81 C ATOM 135 CG TYR A 10 3.513 8.938 -0.116 1.00 0.65 C ATOM 136 CD1 TYR A 10 3.601 7.857 0.766 1.00 0.62 C ATOM 137 CD2 TYR A 10 3.535 8.716 -1.496 1.00 0.61 C ATOM 138 CE1 TYR A 10 3.700 6.553 0.268 1.00 0.55 C ATOM 139 CE2 TYR A 10 3.636 7.414 -1.996 1.00 0.55 C ATOM 140 CZ TYR A 10 3.717 6.331 -1.113 1.00 0.52 C ATOM 141 OH TYR A 10 3.813 5.042 -1.600 1.00 0.58 O ATOM 0 H TYR A 10 2.082 11.499 2.802 1.00 0.91 H new ATOM 0 HA TYR A 10 1.755 11.781 0.472 1.00 0.87 H new ATOM 0 HB2 TYR A 10 3.800 11.044 -0.339 1.00 0.81 H new ATOM 0 HB3 TYR A 10 4.066 10.451 1.289 1.00 0.81 H new ATOM 0 HD1 TYR A 10 3.593 8.028 1.832 1.00 0.62 H new ATOM 0 HD2 TYR A 10 3.474 9.552 -2.177 1.00 0.61 H new ATOM 0 HE1 TYR A 10 3.763 5.718 0.950 1.00 0.55 H new ATOM 0 HE2 TYR A 10 3.651 7.244 -3.062 1.00 0.55 H new ATOM 0 HH TYR A 10 2.962 4.783 -2.010 1.00 0.58 H new ATOM 151 N ARG A 11 0.932 9.833 -1.208 1.00 0.73 N ATOM 152 CA ARG A 11 -0.103 9.049 -1.949 1.00 0.70 C ATOM 153 C ARG A 11 0.259 7.556 -1.900 1.00 0.62 C ATOM 154 O ARG A 11 0.905 7.102 -0.977 1.00 0.60 O ATOM 155 CB ARG A 11 -0.046 9.598 -3.382 1.00 0.74 C ATOM 156 CG ARG A 11 -0.741 10.963 -3.437 1.00 0.89 C ATOM 157 CD ARG A 11 -2.253 10.765 -3.595 1.00 0.93 C ATOM 158 NE ARG A 11 -2.857 11.428 -2.401 1.00 1.03 N ATOM 159 CZ ARG A 11 -3.099 10.741 -1.323 1.00 1.19 C ATOM 160 NH1 ARG A 11 -4.090 9.896 -1.300 1.00 1.35 N ATOM 161 NH2 ARG A 11 -2.353 10.903 -0.269 1.00 1.43 N ATOM 0 H ARG A 11 1.649 10.263 -1.793 1.00 0.73 H new ATOM 0 HA ARG A 11 -1.104 9.142 -1.528 1.00 0.70 H new ATOM 0 HB2 ARG A 11 0.991 9.693 -3.705 1.00 0.74 H new ATOM 0 HB3 ARG A 11 -0.531 8.904 -4.068 1.00 0.74 H new ATOM 0 HG2 ARG A 11 -0.531 11.526 -2.528 1.00 0.89 H new ATOM 0 HG3 ARG A 11 -0.352 11.547 -4.271 1.00 0.89 H new ATOM 0 HD2 ARG A 11 -2.615 11.213 -4.520 1.00 0.93 H new ATOM 0 HD3 ARG A 11 -2.511 9.707 -3.631 1.00 0.93 H new ATOM 0 HE ARG A 11 -3.081 12.423 -2.431 1.00 1.03 H new ATOM 0 HH11 ARG A 11 -4.675 9.774 -2.126 1.00 1.35 H new ATOM 0 HH12 ARG A 11 -4.281 9.357 -0.456 1.00 1.35 H new ATOM 0 HH21 ARG A 11 -1.580 11.568 -0.289 1.00 1.43 H new ATOM 0 HH22 ARG A 11 -2.542 10.365 0.577 1.00 1.43 H new ATOM 175 N GLY A 12 -0.125 6.791 -2.889 1.00 0.64 N ATOM 176 CA GLY A 12 0.236 5.341 -2.895 1.00 0.67 C ATOM 177 C GLY A 12 1.214 5.104 -4.041 1.00 0.69 C ATOM 178 O GLY A 12 1.301 4.023 -4.588 1.00 0.81 O ATOM 0 H GLY A 12 -0.671 7.106 -3.691 1.00 0.64 H new ATOM 0 HA2 GLY A 12 0.687 5.057 -1.944 1.00 0.67 H new ATOM 0 HA3 GLY A 12 -0.656 4.727 -3.022 1.00 0.67 H new ATOM 182 N ARG A 13 1.932 6.132 -4.418 1.00 0.65 N ATOM 183 CA ARG A 13 2.894 6.023 -5.546 1.00 0.75 C ATOM 184 C ARG A 13 4.338 6.293 -5.081 1.00 0.75 C ATOM 185 O ARG A 13 4.880 7.365 -5.284 1.00 0.79 O ATOM 186 CB ARG A 13 2.409 7.086 -6.541 1.00 0.81 C ATOM 187 CG ARG A 13 2.369 8.471 -5.874 1.00 0.78 C ATOM 188 CD ARG A 13 2.780 9.541 -6.888 1.00 0.91 C ATOM 189 NE ARG A 13 1.593 9.702 -7.778 1.00 0.96 N ATOM 190 CZ ARG A 13 1.750 10.066 -9.017 1.00 1.03 C ATOM 191 NH1 ARG A 13 2.067 11.297 -9.298 1.00 1.12 N ATOM 192 NH2 ARG A 13 1.586 9.198 -9.973 1.00 1.13 N ATOM 0 H ARG A 13 1.888 7.053 -3.983 1.00 0.65 H new ATOM 0 HA ARG A 13 2.922 5.025 -5.983 1.00 0.75 H new ATOM 0 HB2 ARG A 13 3.072 7.112 -7.406 1.00 0.81 H new ATOM 0 HB3 ARG A 13 1.416 6.824 -6.907 1.00 0.81 H new ATOM 0 HG2 ARG A 13 1.366 8.677 -5.499 1.00 0.78 H new ATOM 0 HG3 ARG A 13 3.040 8.492 -5.016 1.00 0.78 H new ATOM 0 HD2 ARG A 13 3.033 10.479 -6.393 1.00 0.91 H new ATOM 0 HD3 ARG A 13 3.659 9.232 -7.454 1.00 0.91 H new ATOM 0 HE ARG A 13 0.657 9.526 -7.414 1.00 0.96 H new ATOM 0 HH11 ARG A 13 2.192 11.976 -8.547 1.00 1.12 H new ATOM 0 HH12 ARG A 13 2.190 11.583 -10.269 1.00 1.12 H new ATOM 0 HH21 ARG A 13 1.335 8.235 -9.750 1.00 1.13 H new ATOM 0 HH22 ARG A 13 1.709 9.481 -10.945 1.00 1.13 H new ATOM 206 N LYS A 14 4.965 5.323 -4.467 1.00 0.74 N ATOM 207 CA LYS A 14 6.373 5.512 -3.996 1.00 0.76 C ATOM 208 C LYS A 14 7.355 5.361 -5.173 1.00 0.89 C ATOM 209 O LYS A 14 8.150 4.441 -5.227 1.00 0.99 O ATOM 210 CB LYS A 14 6.601 4.425 -2.935 1.00 0.80 C ATOM 211 CG LYS A 14 6.379 3.026 -3.534 1.00 0.95 C ATOM 212 CD LYS A 14 5.301 2.284 -2.736 1.00 1.08 C ATOM 213 CE LYS A 14 5.762 2.105 -1.284 1.00 1.40 C ATOM 214 NZ LYS A 14 4.741 2.820 -0.462 1.00 1.71 N ATOM 0 H LYS A 14 4.563 4.406 -4.270 1.00 0.74 H new ATOM 0 HA LYS A 14 6.538 6.507 -3.582 1.00 0.76 H new ATOM 0 HB2 LYS A 14 7.615 4.501 -2.541 1.00 0.80 H new ATOM 0 HB3 LYS A 14 5.921 4.579 -2.097 1.00 0.80 H new ATOM 0 HG2 LYS A 14 6.077 3.111 -4.578 1.00 0.95 H new ATOM 0 HG3 LYS A 14 7.311 2.461 -3.516 1.00 0.95 H new ATOM 0 HD2 LYS A 14 4.365 2.843 -2.764 1.00 1.08 H new ATOM 0 HD3 LYS A 14 5.105 1.312 -3.188 1.00 1.08 H new ATOM 0 HE2 LYS A 14 5.817 1.050 -1.015 1.00 1.40 H new ATOM 0 HE3 LYS A 14 6.756 2.525 -1.131 1.00 1.40 H new ATOM 0 HZ1 LYS A 14 5.170 3.128 0.434 1.00 1.71 H new ATOM 0 HZ2 LYS A 14 4.395 3.650 -0.984 1.00 1.71 H new ATOM 0 HZ3 LYS A 14 3.946 2.180 -0.263 1.00 1.71 H new ATOM 228 N SER A 15 7.296 6.267 -6.116 1.00 0.94 N ATOM 229 CA SER A 15 8.213 6.195 -7.299 1.00 1.10 C ATOM 230 C SER A 15 9.489 7.012 -7.045 1.00 1.05 C ATOM 231 O SER A 15 9.777 7.401 -5.927 1.00 0.94 O ATOM 232 CB SER A 15 7.411 6.790 -8.458 1.00 1.24 C ATOM 233 OG SER A 15 8.129 6.600 -9.671 1.00 1.49 O ATOM 0 H SER A 15 6.651 7.057 -6.119 1.00 0.94 H new ATOM 0 HA SER A 15 8.535 5.175 -7.507 1.00 1.10 H new ATOM 0 HB2 SER A 15 6.433 6.313 -8.522 1.00 1.24 H new ATOM 0 HB3 SER A 15 7.237 7.852 -8.287 1.00 1.24 H new ATOM 0 HG SER A 15 8.446 7.466 -10.003 1.00 1.49 H new ATOM 239 N GLY A 16 10.255 7.276 -8.076 1.00 1.19 N ATOM 240 CA GLY A 16 11.515 8.066 -7.909 1.00 1.19 C ATOM 241 C GLY A 16 11.191 9.562 -7.835 1.00 1.20 C ATOM 242 O GLY A 16 11.684 10.352 -8.616 1.00 1.31 O ATOM 0 H GLY A 16 10.060 6.976 -9.031 1.00 1.19 H new ATOM 0 HA2 GLY A 16 12.033 7.753 -7.002 1.00 1.19 H new ATOM 0 HA3 GLY A 16 12.188 7.872 -8.744 1.00 1.19 H new ATOM 246 N ASN A 17 10.368 9.953 -6.897 1.00 1.12 N ATOM 247 CA ASN A 17 10.003 11.396 -6.753 1.00 1.19 C ATOM 248 C ASN A 17 9.459 11.660 -5.342 1.00 1.08 C ATOM 249 O ASN A 17 9.074 10.746 -4.637 1.00 1.00 O ATOM 250 CB ASN A 17 8.916 11.637 -7.804 1.00 1.34 C ATOM 251 CG ASN A 17 8.883 13.120 -8.180 1.00 1.52 C ATOM 252 OD1 ASN A 17 8.374 13.934 -7.439 1.00 1.53 O ATOM 253 ND2 ASN A 17 9.410 13.508 -9.307 1.00 1.86 N ATOM 0 H ASN A 17 9.929 9.330 -6.219 1.00 1.12 H new ATOM 0 HA ASN A 17 10.857 12.058 -6.895 1.00 1.19 H new ATOM 0 HB2 ASN A 17 9.112 11.032 -8.689 1.00 1.34 H new ATOM 0 HB3 ASN A 17 7.946 11.329 -7.415 1.00 1.34 H new ATOM 0 HD21 ASN A 17 9.394 14.495 -9.565 1.00 1.86 H new ATOM 0 HD22 ASN A 17 9.839 12.825 -9.932 1.00 1.86 H new ATOM 260 N LYS A 18 9.426 12.901 -4.926 1.00 1.15 N ATOM 261 CA LYS A 18 8.908 13.221 -3.562 1.00 1.11 C ATOM 262 C LYS A 18 7.549 13.933 -3.650 1.00 1.10 C ATOM 263 O LYS A 18 7.482 15.150 -3.602 1.00 1.16 O ATOM 264 CB LYS A 18 9.967 14.141 -2.946 1.00 1.25 C ATOM 265 CG LYS A 18 10.560 13.473 -1.705 1.00 1.30 C ATOM 266 CD LYS A 18 9.662 13.747 -0.494 1.00 1.33 C ATOM 267 CE LYS A 18 10.101 15.046 0.189 1.00 1.43 C ATOM 268 NZ LYS A 18 9.197 15.194 1.367 1.00 1.45 N ATOM 0 H LYS A 18 9.735 13.705 -5.472 1.00 1.15 H new ATOM 0 HA LYS A 18 8.746 12.325 -2.963 1.00 1.11 H new ATOM 0 HB2 LYS A 18 10.753 14.347 -3.673 1.00 1.25 H new ATOM 0 HB3 LYS A 18 9.521 15.099 -2.679 1.00 1.25 H new ATOM 0 HG2 LYS A 18 10.652 12.399 -1.867 1.00 1.30 H new ATOM 0 HG3 LYS A 18 11.564 13.854 -1.519 1.00 1.30 H new ATOM 0 HD2 LYS A 18 8.622 13.824 -0.810 1.00 1.33 H new ATOM 0 HD3 LYS A 18 9.720 12.917 0.210 1.00 1.33 H new ATOM 0 HE2 LYS A 18 11.145 14.995 0.498 1.00 1.43 H new ATOM 0 HE3 LYS A 18 10.010 15.896 -0.487 1.00 1.43 H new ATOM 0 HZ1 LYS A 18 9.472 16.036 1.912 1.00 1.45 H new ATOM 0 HZ2 LYS A 18 8.215 15.299 1.040 1.00 1.45 H new ATOM 0 HZ3 LYS A 18 9.273 14.351 1.971 1.00 1.45 H new ATOM 282 N PRO A 19 6.501 13.148 -3.762 1.00 1.08 N ATOM 283 CA PRO A 19 5.149 13.773 -3.836 1.00 1.12 C ATOM 284 C PRO A 19 4.775 14.503 -2.524 1.00 1.17 C ATOM 285 O PRO A 19 4.062 15.489 -2.573 1.00 1.23 O ATOM 286 CB PRO A 19 4.208 12.608 -4.146 1.00 1.19 C ATOM 287 CG PRO A 19 4.929 11.394 -3.671 1.00 1.19 C ATOM 288 CD PRO A 19 6.398 11.676 -3.849 1.00 1.12 C ATOM 0 HA PRO A 19 5.095 14.551 -4.598 1.00 1.12 H new ATOM 0 HB2 PRO A 19 3.253 12.725 -3.634 1.00 1.19 H new ATOM 0 HB3 PRO A 19 3.993 12.547 -5.213 1.00 1.19 H new ATOM 0 HG2 PRO A 19 4.697 11.188 -2.626 1.00 1.19 H new ATOM 0 HG3 PRO A 19 4.630 10.516 -4.243 1.00 1.19 H new ATOM 0 HD2 PRO A 19 6.993 11.189 -3.076 1.00 1.12 H new ATOM 0 HD3 PRO A 19 6.760 11.308 -4.809 1.00 1.12 H new ATOM 296 N PRO A 20 5.279 14.031 -1.393 1.00 1.20 N ATOM 297 CA PRO A 20 4.935 14.764 -0.138 1.00 1.30 C ATOM 298 C PRO A 20 5.859 15.983 0.017 1.00 1.31 C ATOM 299 O PRO A 20 6.798 15.971 0.797 1.00 1.39 O ATOM 300 CB PRO A 20 5.169 13.750 0.978 1.00 1.38 C ATOM 301 CG PRO A 20 6.167 12.801 0.422 1.00 1.32 C ATOM 302 CD PRO A 20 5.942 12.752 -1.062 1.00 1.24 C ATOM 0 HA PRO A 20 3.912 15.140 -0.130 1.00 1.30 H new ATOM 0 HB2 PRO A 20 5.542 14.234 1.881 1.00 1.38 H new ATOM 0 HB3 PRO A 20 4.245 13.239 1.249 1.00 1.38 H new ATOM 0 HG2 PRO A 20 7.181 13.130 0.648 1.00 1.32 H new ATOM 0 HG3 PRO A 20 6.047 11.812 0.864 1.00 1.32 H new ATOM 0 HD2 PRO A 20 6.884 12.645 -1.600 1.00 1.24 H new ATOM 0 HD3 PRO A 20 5.319 11.902 -1.338 1.00 1.24 H new ATOM 310 N SER A 21 5.607 17.027 -0.733 1.00 1.28 N ATOM 311 CA SER A 21 6.469 18.248 -0.649 1.00 1.35 C ATOM 312 C SER A 21 5.662 19.498 -1.040 1.00 1.36 C ATOM 313 O SER A 21 5.236 20.257 -0.190 1.00 1.51 O ATOM 314 CB SER A 21 7.614 17.996 -1.639 1.00 1.31 C ATOM 315 OG SER A 21 7.079 17.697 -2.926 1.00 1.20 O ATOM 0 H SER A 21 4.839 17.087 -1.402 1.00 1.28 H new ATOM 0 HA SER A 21 6.843 18.425 0.360 1.00 1.35 H new ATOM 0 HB2 SER A 21 8.257 18.874 -1.697 1.00 1.31 H new ATOM 0 HB3 SER A 21 8.233 17.169 -1.291 1.00 1.31 H new ATOM 0 HG SER A 21 6.999 16.726 -3.029 1.00 1.20 H new ATOM 321 N LYS A 22 5.449 19.714 -2.316 1.00 1.27 N ATOM 322 CA LYS A 22 4.668 20.912 -2.764 1.00 1.31 C ATOM 323 C LYS A 22 3.892 20.589 -4.051 1.00 1.25 C ATOM 324 O LYS A 22 4.047 21.242 -5.069 1.00 1.28 O ATOM 325 CB LYS A 22 5.714 22.013 -3.004 1.00 1.40 C ATOM 326 CG LYS A 22 6.754 21.545 -4.032 1.00 1.39 C ATOM 327 CD LYS A 22 7.219 22.740 -4.872 1.00 1.51 C ATOM 328 CE LYS A 22 6.806 22.540 -6.335 1.00 1.51 C ATOM 329 NZ LYS A 22 5.390 23.008 -6.410 1.00 1.50 N ATOM 0 H LYS A 22 5.783 19.112 -3.068 1.00 1.27 H new ATOM 0 HA LYS A 22 3.928 21.224 -2.027 1.00 1.31 H new ATOM 0 HB2 LYS A 22 5.223 22.919 -3.360 1.00 1.40 H new ATOM 0 HB3 LYS A 22 6.208 22.265 -2.066 1.00 1.40 H new ATOM 0 HG2 LYS A 22 7.605 21.092 -3.523 1.00 1.39 H new ATOM 0 HG3 LYS A 22 6.324 20.779 -4.677 1.00 1.39 H new ATOM 0 HD2 LYS A 22 6.783 23.660 -4.484 1.00 1.51 H new ATOM 0 HD3 LYS A 22 8.302 22.846 -4.802 1.00 1.51 H new ATOM 0 HE2 LYS A 22 7.446 23.112 -7.007 1.00 1.51 H new ATOM 0 HE3 LYS A 22 6.891 21.494 -6.629 1.00 1.51 H new ATOM 0 HZ1 LYS A 22 5.173 23.304 -7.383 1.00 1.50 H new ATOM 0 HZ2 LYS A 22 4.753 22.234 -6.133 1.00 1.50 H new ATOM 0 HZ3 LYS A 22 5.256 23.813 -5.766 1.00 1.50 H new ATOM 343 N THR A 23 3.057 19.582 -4.008 1.00 1.25 N ATOM 344 CA THR A 23 2.265 19.201 -5.223 1.00 1.27 C ATOM 345 C THR A 23 0.991 20.057 -5.347 1.00 1.30 C ATOM 346 O THR A 23 0.446 20.206 -6.424 1.00 1.43 O ATOM 347 CB THR A 23 1.918 17.714 -5.031 1.00 1.38 C ATOM 348 OG1 THR A 23 1.508 17.160 -6.274 1.00 1.47 O ATOM 349 CG2 THR A 23 0.789 17.555 -4.006 1.00 1.47 C ATOM 0 H THR A 23 2.887 19.005 -3.184 1.00 1.25 H new ATOM 0 HA THR A 23 2.829 19.369 -6.141 1.00 1.27 H new ATOM 0 HB THR A 23 2.802 17.191 -4.665 1.00 1.38 H new ATOM 0 HG1 THR A 23 1.288 16.213 -6.153 1.00 1.47 H new ATOM 0 HG21 THR A 23 0.556 16.497 -3.882 1.00 1.47 H new ATOM 0 HG22 THR A 23 1.105 17.971 -3.049 1.00 1.47 H new ATOM 0 HG23 THR A 23 -0.098 18.083 -4.357 1.00 1.47 H new ATOM 357 N CYS A 24 0.517 20.623 -4.261 1.00 1.28 N ATOM 358 CA CYS A 24 -0.713 21.468 -4.324 1.00 1.39 C ATOM 359 C CYS A 24 -0.421 22.866 -3.766 1.00 1.17 C ATOM 360 O CYS A 24 0.043 23.013 -2.650 1.00 1.12 O ATOM 361 CB CYS A 24 -1.740 20.742 -3.452 1.00 1.65 C ATOM 362 SG CYS A 24 -3.403 21.330 -3.859 1.00 2.05 S ATOM 0 H CYS A 24 0.932 20.534 -3.333 1.00 1.28 H new ATOM 0 HA CYS A 24 -1.072 21.602 -5.345 1.00 1.39 H new ATOM 0 HB2 CYS A 24 -1.674 19.666 -3.613 1.00 1.65 H new ATOM 0 HB3 CYS A 24 -1.528 20.920 -2.398 1.00 1.65 H new ATOM 0 HG CYS A 24 -4.275 20.711 -3.120 1.00 2.05 H new ATOM 368 N LEU A 25 -0.683 23.892 -4.536 1.00 1.38 N ATOM 369 CA LEU A 25 -0.414 25.284 -4.058 1.00 1.40 C ATOM 370 C LEU A 25 -1.665 26.155 -4.220 1.00 1.32 C ATOM 371 O LEU A 25 -2.347 26.096 -5.227 1.00 1.94 O ATOM 372 CB LEU A 25 0.723 25.798 -4.948 1.00 2.03 C ATOM 373 CG LEU A 25 1.993 24.984 -4.681 1.00 2.26 C ATOM 374 CD1 LEU A 25 2.259 24.046 -5.861 1.00 2.86 C ATOM 375 CD2 LEU A 25 3.181 25.933 -4.510 1.00 2.63 C ATOM 0 H LEU A 25 -1.072 23.826 -5.477 1.00 1.38 H new ATOM 0 HA LEU A 25 -0.147 25.312 -3.002 1.00 1.40 H new ATOM 0 HB2 LEU A 25 0.441 25.717 -5.998 1.00 2.03 H new ATOM 0 HB3 LEU A 25 0.907 26.854 -4.747 1.00 2.03 H new ATOM 0 HG LEU A 25 1.861 24.397 -3.772 1.00 2.26 H new ATOM 0 HD11 LEU A 25 3.163 23.468 -5.669 1.00 2.86 H new ATOM 0 HD12 LEU A 25 1.414 23.369 -5.985 1.00 2.86 H new ATOM 0 HD13 LEU A 25 2.390 24.633 -6.770 1.00 2.86 H new ATOM 0 HD21 LEU A 25 4.085 25.354 -4.320 1.00 2.63 H new ATOM 0 HD22 LEU A 25 3.311 26.521 -5.419 1.00 2.63 H new ATOM 0 HD23 LEU A 25 2.995 26.601 -3.669 1.00 2.63 H new ATOM 387 N LYS A 26 -1.971 26.964 -3.236 1.00 0.97 N ATOM 388 CA LYS A 26 -3.178 27.842 -3.329 1.00 0.87 C ATOM 389 C LYS A 26 -2.901 29.034 -4.254 1.00 1.32 C ATOM 390 O LYS A 26 -2.267 29.998 -3.866 1.00 1.58 O ATOM 391 CB LYS A 26 -3.436 28.328 -1.900 1.00 1.09 C ATOM 392 CG LYS A 26 -4.155 27.238 -1.103 1.00 1.71 C ATOM 393 CD LYS A 26 -4.046 27.549 0.394 1.00 2.53 C ATOM 394 CE LYS A 26 -5.364 28.155 0.895 1.00 3.21 C ATOM 395 NZ LYS A 26 -5.210 29.635 0.754 1.00 2.88 N ATOM 0 H LYS A 26 -1.437 27.054 -2.372 1.00 0.97 H new ATOM 0 HA LYS A 26 -4.036 27.311 -3.740 1.00 0.87 H new ATOM 0 HB2 LYS A 26 -2.493 28.582 -1.417 1.00 1.09 H new ATOM 0 HB3 LYS A 26 -4.039 29.236 -1.918 1.00 1.09 H new ATOM 0 HG2 LYS A 26 -5.202 27.186 -1.400 1.00 1.71 H new ATOM 0 HG3 LYS A 26 -3.714 26.264 -1.317 1.00 1.71 H new ATOM 0 HD2 LYS A 26 -3.819 26.638 0.949 1.00 2.53 H new ATOM 0 HD3 LYS A 26 -3.225 28.243 0.572 1.00 2.53 H new ATOM 0 HE2 LYS A 26 -6.209 27.792 0.310 1.00 3.21 H new ATOM 0 HE3 LYS A 26 -5.552 27.878 1.932 1.00 3.21 H new ATOM 0 HZ1 LYS A 26 -5.003 30.053 1.684 1.00 2.88 H new ATOM 0 HZ2 LYS A 26 -4.429 29.842 0.100 1.00 2.88 H new ATOM 0 HZ3 LYS A 26 -6.091 30.042 0.381 1.00 2.88 H new ATOM 409 N GLU A 27 -3.380 28.978 -5.470 1.00 1.95 N ATOM 410 CA GLU A 27 -3.156 30.113 -6.422 1.00 2.62 C ATOM 411 C GLU A 27 -4.129 31.259 -6.098 1.00 2.34 C ATOM 412 O GLU A 27 -4.963 31.632 -6.902 1.00 2.99 O ATOM 413 CB GLU A 27 -3.435 29.531 -7.813 1.00 3.44 C ATOM 414 CG GLU A 27 -2.238 28.687 -8.267 1.00 3.80 C ATOM 415 CD GLU A 27 -1.257 29.562 -9.052 1.00 4.54 C ATOM 416 OE1 GLU A 27 -1.434 29.682 -10.254 1.00 5.18 O ATOM 417 OE2 GLU A 27 -0.346 30.094 -8.441 1.00 4.62 O ATOM 0 H GLU A 27 -3.917 28.197 -5.847 1.00 1.95 H new ATOM 0 HA GLU A 27 -2.148 30.523 -6.358 1.00 2.62 H new ATOM 0 HB2 GLU A 27 -4.336 28.918 -7.788 1.00 3.44 H new ATOM 0 HB3 GLU A 27 -3.616 30.336 -8.525 1.00 3.44 H new ATOM 0 HG2 GLU A 27 -1.739 28.251 -7.401 1.00 3.80 H new ATOM 0 HG3 GLU A 27 -2.579 27.859 -8.888 1.00 3.80 H new ATOM 424 N GLU A 28 -4.029 31.807 -4.912 1.00 1.50 N ATOM 425 CA GLU A 28 -4.941 32.917 -4.501 1.00 1.20 C ATOM 426 C GLU A 28 -4.238 33.822 -3.469 1.00 1.52 C ATOM 427 O GLU A 28 -3.042 34.034 -3.538 1.00 2.23 O ATOM 428 CB GLU A 28 -6.153 32.199 -3.887 1.00 0.91 C ATOM 429 CG GLU A 28 -5.723 31.418 -2.633 1.00 1.02 C ATOM 430 CD GLU A 28 -6.704 31.677 -1.484 1.00 1.69 C ATOM 431 OE1 GLU A 28 -7.052 32.827 -1.266 1.00 1.93 O ATOM 432 OE2 GLU A 28 -7.083 30.717 -0.831 1.00 2.19 O ATOM 0 H GLU A 28 -3.348 31.529 -4.205 1.00 1.50 H new ATOM 0 HA GLU A 28 -5.230 33.566 -5.328 1.00 1.20 H new ATOM 0 HB2 GLU A 28 -6.923 32.925 -3.627 1.00 0.91 H new ATOM 0 HB3 GLU A 28 -6.591 31.518 -4.617 1.00 0.91 H new ATOM 0 HG2 GLU A 28 -5.686 30.352 -2.855 1.00 1.02 H new ATOM 0 HG3 GLU A 28 -4.718 31.717 -2.337 1.00 1.02 H new ATOM 439 N MET A 29 -4.966 34.349 -2.513 1.00 1.53 N ATOM 440 CA MET A 29 -4.332 35.225 -1.481 1.00 2.43 C ATOM 441 C MET A 29 -3.723 34.359 -0.365 1.00 2.99 C ATOM 442 O MET A 29 -4.278 34.240 0.712 1.00 3.43 O ATOM 443 CB MET A 29 -5.473 36.096 -0.943 1.00 2.47 C ATOM 444 CG MET A 29 -4.893 37.292 -0.184 1.00 3.26 C ATOM 445 SD MET A 29 -6.218 38.466 0.193 1.00 3.36 S ATOM 446 CE MET A 29 -5.246 39.576 1.240 1.00 4.25 C ATOM 0 H MET A 29 -5.971 34.210 -2.404 1.00 1.53 H new ATOM 0 HA MET A 29 -3.523 35.833 -1.885 1.00 2.43 H new ATOM 0 HB2 MET A 29 -6.098 36.443 -1.766 1.00 2.47 H new ATOM 0 HB3 MET A 29 -6.112 35.509 -0.283 1.00 2.47 H new ATOM 0 HG2 MET A 29 -4.417 36.956 0.737 1.00 3.26 H new ATOM 0 HG3 MET A 29 -4.122 37.777 -0.782 1.00 3.26 H new ATOM 0 HE1 MET A 29 -5.878 40.391 1.591 1.00 4.25 H new ATOM 0 HE2 MET A 29 -4.859 39.023 2.096 1.00 4.25 H new ATOM 0 HE3 MET A 29 -4.415 39.983 0.665 1.00 4.25 H new ATOM 456 N ALA A 30 -2.585 33.756 -0.630 1.00 3.19 N ATOM 457 CA ALA A 30 -1.910 32.882 0.388 1.00 3.77 C ATOM 458 C ALA A 30 -2.806 31.681 0.751 1.00 3.38 C ATOM 459 O ALA A 30 -2.936 30.800 -0.084 1.00 2.80 O ATOM 460 CB ALA A 30 -1.654 33.791 1.600 1.00 4.72 C ATOM 461 OXT ALA A 30 -3.346 31.656 1.849 1.00 3.88 O ATOM 0 H ALA A 30 -2.090 33.833 -1.518 1.00 3.19 H new ATOM 0 HA ALA A 30 -0.979 32.457 0.014 1.00 3.77 H new ATOM 0 HB1 ALA A 30 -1.162 33.219 2.386 1.00 4.72 H new ATOM 0 HB2 ALA A 30 -1.016 34.623 1.302 1.00 4.72 H new ATOM 0 HB3 ALA A 30 -2.603 34.177 1.972 1.00 4.72 H new TER 467 ALA A 30