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+ -127:sc= 3.11 (180deg=-0.591) USER MOD Set 1.2: A 23 THR OG1 : rot -44:sc= 1.59 USER MOD Single : A 1 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 1 MET N :NH3+ 163:sc=0.000551 (180deg=0) USER MOD Single : A 3 SER OG : rot 180:sc= 0.131 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 76:sc= 0.674 USER MOD Single : A 10 TYR OH : rot 70:sc= -0.419 USER MOD Single : A 14 LYS NZ :NH3+ 141:sc= 2.75 (180deg=0.0216) USER MOD Single : A 15 SER OG : rot 180:sc= 0 USER MOD Single : A 17 ASN : amide:sc= 0.741 K(o=0.74,f=-5.4!) USER MOD Single : A 21 SER OG : rot 180:sc= 0.0309 USER MOD Single : A 22 LYS NZ :NH3+ 162:sc= 2.16 (180deg=1.99) USER MOD Single : A 24 CYS SG : rot 180:sc= 0 USER MOD Single : A 26 LYS NZ :NH3+ 170:sc= 1.21 (180deg=1.07) USER MOD Single : A 29 MET CE :methyl 171:sc= -0.0612 (180deg=-0.454) USER MOD ----------------------------------------------------------------- ATOM 1 N MET A 1 -9.134 12.537 20.559 1.00 3.19 N ATOM 2 CA MET A 1 -8.554 11.878 19.348 1.00 2.83 C ATOM 3 C MET A 1 -7.709 10.663 19.753 1.00 2.58 C ATOM 4 O MET A 1 -7.297 10.537 20.891 1.00 2.73 O ATOM 5 CB MET A 1 -7.676 12.949 18.688 1.00 3.20 C ATOM 6 CG MET A 1 -8.141 13.179 17.247 1.00 3.47 C ATOM 7 SD MET A 1 -9.767 13.973 17.255 1.00 3.61 S ATOM 8 CE MET A 1 -10.088 13.852 15.479 1.00 4.56 C ATOM 0 H1 MET A 1 -9.453 13.496 20.313 1.00 3.19 H new ATOM 0 H2 MET A 1 -9.943 11.981 20.903 1.00 3.19 H new ATOM 0 H3 MET A 1 -8.410 12.593 21.304 1.00 3.19 H new ATOM 0 HA MET A 1 -9.327 11.513 18.672 1.00 2.83 H new ATOM 0 HB2 MET A 1 -7.734 13.880 19.252 1.00 3.20 H new ATOM 0 HB3 MET A 1 -6.632 12.635 18.698 1.00 3.20 H new ATOM 0 HG2 MET A 1 -7.422 13.804 16.717 1.00 3.47 H new ATOM 0 HG3 MET A 1 -8.191 12.229 16.714 1.00 3.47 H new ATOM 0 HE1 MET A 1 -11.060 14.291 15.254 1.00 4.56 H new ATOM 0 HE2 MET A 1 -9.313 14.388 14.932 1.00 4.56 H new ATOM 0 HE3 MET A 1 -10.085 12.804 15.179 1.00 4.56 H new ATOM 20 N ILE A 2 -7.449 9.771 18.829 1.00 2.45 N ATOM 21 CA ILE A 2 -6.630 8.560 19.153 1.00 2.40 C ATOM 22 C ILE A 2 -5.250 8.663 18.490 1.00 2.25 C ATOM 23 O ILE A 2 -5.122 9.134 17.375 1.00 2.29 O ATOM 24 CB ILE A 2 -7.421 7.375 18.583 1.00 2.68 C ATOM 25 CG1 ILE A 2 -8.765 7.254 19.310 1.00 2.87 C ATOM 26 CG2 ILE A 2 -6.625 6.081 18.777 1.00 2.88 C ATOM 27 CD1 ILE A 2 -9.900 7.650 18.364 1.00 3.09 C ATOM 0 H ILE A 2 -7.769 9.829 17.862 1.00 2.45 H new ATOM 0 HA ILE A 2 -6.459 8.451 20.224 1.00 2.40 H new ATOM 0 HB ILE A 2 -7.594 7.541 17.520 1.00 2.68 H new ATOM 0 HG12 ILE A 2 -8.910 6.232 19.659 1.00 2.87 H new ATOM 0 HG13 ILE A 2 -8.772 7.896 20.191 1.00 2.87 H new ATOM 0 HG21 ILE A 2 -7.190 5.242 18.371 1.00 2.88 H new ATOM 0 HG22 ILE A 2 -5.670 6.160 18.258 1.00 2.88 H new ATOM 0 HG23 ILE A 2 -6.448 5.919 19.840 1.00 2.88 H new ATOM 0 HD11 ILE A 2 -10.854 7.563 18.884 1.00 3.09 H new ATOM 0 HD12 ILE A 2 -9.758 8.680 18.036 1.00 3.09 H new ATOM 0 HD13 ILE A 2 -9.898 6.990 17.497 1.00 3.09 H new ATOM 39 N SER A 3 -4.218 8.222 19.166 1.00 2.21 N ATOM 40 CA SER A 3 -2.844 8.289 18.576 1.00 2.14 C ATOM 41 C SER A 3 -2.325 6.878 18.258 1.00 2.05 C ATOM 42 O SER A 3 -3.076 5.920 18.258 1.00 2.01 O ATOM 43 CB SER A 3 -1.982 8.952 19.653 1.00 2.40 C ATOM 44 OG SER A 3 -0.707 9.263 19.103 1.00 2.47 O ATOM 0 H SER A 3 -4.267 7.818 20.101 1.00 2.21 H new ATOM 0 HA SER A 3 -2.826 8.846 17.639 1.00 2.14 H new ATOM 0 HB2 SER A 3 -2.466 9.859 20.017 1.00 2.40 H new ATOM 0 HB3 SER A 3 -1.870 8.285 20.508 1.00 2.40 H new ATOM 0 HG SER A 3 -0.151 9.690 19.788 1.00 2.47 H new ATOM 50 N SER A 4 -1.043 6.748 17.983 1.00 2.13 N ATOM 51 CA SER A 4 -0.446 5.405 17.656 1.00 2.19 C ATOM 52 C SER A 4 -1.058 4.805 16.379 1.00 1.98 C ATOM 53 O SER A 4 -0.870 3.640 16.084 1.00 2.09 O ATOM 54 CB SER A 4 -0.761 4.521 18.861 1.00 2.33 C ATOM 55 OG SER A 4 0.389 3.756 19.199 1.00 2.62 O ATOM 0 H SER A 4 -0.379 7.522 17.971 1.00 2.13 H new ATOM 0 HA SER A 4 0.624 5.487 17.468 1.00 2.19 H new ATOM 0 HB2 SER A 4 -1.064 5.136 19.708 1.00 2.33 H new ATOM 0 HB3 SER A 4 -1.597 3.860 18.632 1.00 2.33 H new ATOM 0 HG SER A 4 0.189 3.189 19.973 1.00 2.62 H new ATOM 61 N VAL A 5 -1.783 5.588 15.622 1.00 1.77 N ATOM 62 CA VAL A 5 -2.407 5.064 14.365 1.00 1.63 C ATOM 63 C VAL A 5 -1.675 5.597 13.123 1.00 1.50 C ATOM 64 O VAL A 5 -1.639 4.949 12.095 1.00 1.45 O ATOM 65 CB VAL A 5 -3.863 5.553 14.405 1.00 1.60 C ATOM 66 CG1 VAL A 5 -3.927 7.067 14.165 1.00 1.53 C ATOM 67 CG2 VAL A 5 -4.671 4.837 13.319 1.00 1.65 C ATOM 0 H VAL A 5 -1.971 6.571 15.819 1.00 1.77 H new ATOM 0 HA VAL A 5 -2.348 3.977 14.304 1.00 1.63 H new ATOM 0 HB VAL A 5 -4.280 5.332 15.388 1.00 1.60 H new ATOM 0 HG11 VAL A 5 -4.965 7.397 14.197 1.00 1.53 H new ATOM 0 HG12 VAL A 5 -3.359 7.582 14.939 1.00 1.53 H new ATOM 0 HG13 VAL A 5 -3.502 7.299 13.188 1.00 1.53 H new ATOM 0 HG21 VAL A 5 -5.704 5.183 13.346 1.00 1.65 H new ATOM 0 HG22 VAL A 5 -4.241 5.056 12.342 1.00 1.65 H new ATOM 0 HG23 VAL A 5 -4.644 3.762 13.495 1.00 1.65 H new ATOM 77 N CYS A 6 -1.097 6.774 13.219 1.00 1.54 N ATOM 78 CA CYS A 6 -0.361 7.381 12.062 1.00 1.51 C ATOM 79 C CYS A 6 -1.324 7.701 10.907 1.00 1.34 C ATOM 80 O CYS A 6 -2.486 7.337 10.928 1.00 1.27 O ATOM 81 CB CYS A 6 0.675 6.333 11.638 1.00 1.56 C ATOM 82 SG CYS A 6 2.163 7.164 11.027 1.00 1.90 S ATOM 0 H CYS A 6 -1.105 7.347 14.063 1.00 1.54 H new ATOM 0 HA CYS A 6 0.112 8.324 12.336 1.00 1.51 H new ATOM 0 HB2 CYS A 6 0.925 5.692 12.483 1.00 1.56 H new ATOM 0 HB3 CYS A 6 0.260 5.690 10.862 1.00 1.56 H new ATOM 0 HG CYS A 6 3.041 6.274 10.670 1.00 1.90 H new ATOM 88 N VAL A 7 -0.843 8.386 9.903 1.00 1.39 N ATOM 89 CA VAL A 7 -1.709 8.742 8.741 1.00 1.38 C ATOM 90 C VAL A 7 -1.219 8.014 7.484 1.00 1.24 C ATOM 91 O VAL A 7 -0.143 7.442 7.463 1.00 1.14 O ATOM 92 CB VAL A 7 -1.558 10.262 8.573 1.00 1.64 C ATOM 93 CG1 VAL A 7 -2.615 10.781 7.597 1.00 1.83 C ATOM 94 CG2 VAL A 7 -1.743 10.958 9.926 1.00 1.83 C ATOM 0 H VAL A 7 0.120 8.716 9.838 1.00 1.39 H new ATOM 0 HA VAL A 7 -2.749 8.455 8.898 1.00 1.38 H new ATOM 0 HB VAL A 7 -0.562 10.476 8.186 1.00 1.64 H new ATOM 0 HG11 VAL A 7 -2.505 11.859 7.481 1.00 1.83 H new ATOM 0 HG12 VAL A 7 -2.486 10.296 6.629 1.00 1.83 H new ATOM 0 HG13 VAL A 7 -3.609 10.558 7.985 1.00 1.83 H new ATOM 0 HG21 VAL A 7 -1.635 12.035 9.799 1.00 1.83 H new ATOM 0 HG22 VAL A 7 -2.736 10.737 10.316 1.00 1.83 H new ATOM 0 HG23 VAL A 7 -0.990 10.598 10.627 1.00 1.83 H new HETATM 104 N SEP A 8 -2.001 8.040 6.438 1.00 1.31 N HETATM 105 CA SEP A 8 -1.597 7.361 5.162 1.00 1.23 C HETATM 106 CB SEP A 8 -2.677 7.737 4.145 1.00 1.29 C HETATM 107 OG SEP A 8 -3.739 6.778 4.207 1.00 1.34 O HETATM 108 C SEP A 8 -0.222 7.857 4.699 1.00 1.20 C HETATM 109 O SEP A 8 0.591 7.085 4.233 1.00 1.14 O HETATM 110 P SEP A 8 -5.206 7.208 4.718 1.00 1.41 P HETATM 111 O1P SEP A 8 -5.084 7.706 6.106 1.00 1.64 O HETATM 112 O2P SEP A 8 -5.825 8.060 3.678 1.00 2.45 O HETATM 113 O3P SEP A 8 -5.992 5.805 4.752 1.00 1.91 O HETATM 0 HB3 SEP A 8 -3.060 8.735 4.356 1.00 1.29 H new HETATM 0 HB2 SEP A 8 -2.254 7.764 3.141 1.00 1.29 H new HETATM 0 HA SEP A 8 -1.514 6.281 5.285 1.00 1.23 H new HETATM 0 H SEP A 8 -2.850 8.605 6.468 1.00 1.31 H new ATOM 119 N SER A 9 0.032 9.140 4.847 1.00 1.28 N ATOM 120 CA SER A 9 1.347 9.741 4.446 1.00 1.31 C ATOM 121 C SER A 9 1.565 9.670 2.931 1.00 1.21 C ATOM 122 O SER A 9 1.430 8.630 2.327 1.00 1.07 O ATOM 123 CB SER A 9 2.423 8.932 5.170 1.00 1.32 C ATOM 124 OG SER A 9 2.177 8.959 6.573 1.00 1.51 O ATOM 0 H SER A 9 -0.632 9.808 5.237 1.00 1.28 H new ATOM 0 HA SER A 9 1.380 10.797 4.714 1.00 1.31 H new ATOM 0 HB2 SER A 9 2.423 7.903 4.810 1.00 1.32 H new ATOM 0 HB3 SER A 9 3.409 9.345 4.955 1.00 1.32 H new ATOM 0 HG SER A 9 1.431 8.360 6.786 1.00 1.51 H new ATOM 130 N TYR A 10 1.929 10.784 2.337 1.00 1.31 N ATOM 131 CA TYR A 10 2.206 10.860 0.861 1.00 1.27 C ATOM 132 C TYR A 10 1.099 10.190 0.009 1.00 1.13 C ATOM 133 O TYR A 10 0.123 9.672 0.517 1.00 1.14 O ATOM 134 CB TYR A 10 3.597 10.195 0.704 1.00 1.25 C ATOM 135 CG TYR A 10 3.527 8.859 -0.003 1.00 1.05 C ATOM 136 CD1 TYR A 10 3.337 7.684 0.730 1.00 1.01 C ATOM 137 CD2 TYR A 10 3.673 8.802 -1.391 1.00 0.94 C ATOM 138 CE1 TYR A 10 3.284 6.450 0.073 1.00 0.88 C ATOM 139 CE2 TYR A 10 3.624 7.570 -2.051 1.00 0.81 C ATOM 140 CZ TYR A 10 3.427 6.392 -1.319 1.00 0.80 C ATOM 141 OH TYR A 10 3.375 5.175 -1.968 1.00 0.79 O ATOM 0 H TYR A 10 2.049 11.670 2.828 1.00 1.31 H new ATOM 0 HA TYR A 10 2.207 11.885 0.490 1.00 1.27 H new ATOM 0 HB2 TYR A 10 4.254 10.863 0.147 1.00 1.25 H new ATOM 0 HB3 TYR A 10 4.043 10.058 1.689 1.00 1.25 H new ATOM 0 HD1 TYR A 10 3.231 7.729 1.804 1.00 1.01 H new ATOM 0 HD2 TYR A 10 3.824 9.710 -1.955 1.00 0.94 H new ATOM 0 HE1 TYR A 10 3.133 5.543 0.639 1.00 0.88 H new ATOM 0 HE2 TYR A 10 3.738 7.527 -3.124 1.00 0.81 H new ATOM 0 HH TYR A 10 2.460 4.826 -1.936 1.00 0.79 H new ATOM 151 N ARG A 11 1.244 10.229 -1.292 1.00 1.06 N ATOM 152 CA ARG A 11 0.220 9.615 -2.197 1.00 1.01 C ATOM 153 C ARG A 11 0.288 8.080 -2.116 1.00 0.85 C ATOM 154 O ARG A 11 0.727 7.522 -1.131 1.00 0.82 O ATOM 155 CB ARG A 11 0.607 10.110 -3.598 1.00 1.01 C ATOM 156 CG ARG A 11 -0.499 11.010 -4.150 1.00 1.25 C ATOM 157 CD ARG A 11 -1.252 10.273 -5.260 1.00 1.42 C ATOM 158 NE ARG A 11 -2.157 11.297 -5.853 1.00 1.95 N ATOM 159 CZ ARG A 11 -3.428 11.286 -5.574 1.00 2.24 C ATOM 160 NH1 ARG A 11 -4.241 10.548 -6.273 1.00 2.22 N ATOM 161 NH2 ARG A 11 -3.883 12.015 -4.597 1.00 2.91 N ATOM 0 H ARG A 11 2.033 10.663 -1.771 1.00 1.06 H new ATOM 0 HA ARG A 11 -0.800 9.891 -1.931 1.00 1.01 H new ATOM 0 HB2 ARG A 11 1.548 10.659 -3.553 1.00 1.01 H new ATOM 0 HB3 ARG A 11 0.765 9.261 -4.264 1.00 1.01 H new ATOM 0 HG2 ARG A 11 -1.188 11.289 -3.352 1.00 1.25 H new ATOM 0 HG3 ARG A 11 -0.070 11.934 -4.538 1.00 1.25 H new ATOM 0 HD2 ARG A 11 -0.565 9.873 -6.006 1.00 1.42 H new ATOM 0 HD3 ARG A 11 -1.816 9.430 -4.862 1.00 1.42 H new ATOM 0 HE ARG A 11 -1.780 12.008 -6.479 1.00 1.95 H new ATOM 0 HH11 ARG A 11 -3.882 9.979 -7.039 1.00 2.22 H new ATOM 0 HH12 ARG A 11 -5.237 10.539 -6.055 1.00 2.22 H new ATOM 0 HH21 ARG A 11 -3.244 12.593 -4.052 1.00 2.91 H new ATOM 0 HH22 ARG A 11 -4.879 12.008 -4.376 1.00 2.91 H new ATOM 175 N GLY A 12 -0.121 7.392 -3.152 1.00 0.83 N ATOM 176 CA GLY A 12 -0.050 5.900 -3.137 1.00 0.80 C ATOM 177 C GLY A 12 0.951 5.454 -4.202 1.00 0.75 C ATOM 178 O GLY A 12 0.896 4.346 -4.698 1.00 0.83 O ATOM 0 H GLY A 12 -0.501 7.799 -4.007 1.00 0.83 H new ATOM 0 HA2 GLY A 12 0.259 5.545 -2.154 1.00 0.80 H new ATOM 0 HA3 GLY A 12 -1.032 5.472 -3.337 1.00 0.80 H new ATOM 182 N ARG A 13 1.855 6.329 -4.560 1.00 0.71 N ATOM 183 CA ARG A 13 2.864 6.003 -5.600 1.00 0.73 C ATOM 184 C ARG A 13 4.284 6.057 -5.010 1.00 0.75 C ATOM 185 O ARG A 13 4.984 7.049 -5.120 1.00 0.82 O ATOM 186 CB ARG A 13 2.644 7.066 -6.687 1.00 0.80 C ATOM 187 CG ARG A 13 2.739 8.484 -6.099 1.00 0.85 C ATOM 188 CD ARG A 13 2.718 9.522 -7.230 1.00 0.98 C ATOM 189 NE ARG A 13 3.838 9.140 -8.141 1.00 1.01 N ATOM 190 CZ ARG A 13 5.057 9.521 -7.882 1.00 1.18 C ATOM 191 NH1 ARG A 13 5.752 8.897 -6.975 1.00 1.20 N ATOM 192 NH2 ARG A 13 5.577 10.521 -8.531 1.00 1.52 N ATOM 0 H ARG A 13 1.934 7.267 -4.168 1.00 0.71 H new ATOM 0 HA ARG A 13 2.757 4.995 -6.001 1.00 0.73 H new ATOM 0 HB2 ARG A 13 3.387 6.945 -7.475 1.00 0.80 H new ATOM 0 HB3 ARG A 13 1.666 6.924 -7.147 1.00 0.80 H new ATOM 0 HG2 ARG A 13 1.908 8.660 -5.416 1.00 0.85 H new ATOM 0 HG3 ARG A 13 3.656 8.585 -5.518 1.00 0.85 H new ATOM 0 HD2 ARG A 13 1.763 9.511 -7.756 1.00 0.98 H new ATOM 0 HD3 ARG A 13 2.856 10.531 -6.840 1.00 0.98 H new ATOM 0 HE ARG A 13 3.648 8.578 -8.971 1.00 1.01 H new ATOM 0 HH11 ARG A 13 5.342 8.112 -6.469 1.00 1.20 H new ATOM 0 HH12 ARG A 13 6.706 9.193 -6.770 1.00 1.20 H new ATOM 0 HH21 ARG A 13 5.031 11.007 -9.242 1.00 1.52 H new ATOM 0 HH22 ARG A 13 6.531 10.820 -8.329 1.00 1.52 H new ATOM 206 N LYS A 14 4.701 4.991 -4.371 1.00 0.78 N ATOM 207 CA LYS A 14 6.065 4.945 -3.742 1.00 0.92 C ATOM 208 C LYS A 14 7.182 4.965 -4.803 1.00 1.00 C ATOM 209 O LYS A 14 7.939 4.021 -4.950 1.00 1.12 O ATOM 210 CB LYS A 14 6.102 3.640 -2.924 1.00 0.97 C ATOM 211 CG LYS A 14 5.593 2.440 -3.753 1.00 0.95 C ATOM 212 CD LYS A 14 6.752 1.514 -4.161 1.00 1.06 C ATOM 213 CE LYS A 14 7.755 1.350 -3.009 1.00 1.19 C ATOM 214 NZ LYS A 14 8.950 2.149 -3.416 1.00 1.11 N ATOM 0 H LYS A 14 4.151 4.140 -4.256 1.00 0.78 H new ATOM 0 HA LYS A 14 6.238 5.820 -3.115 1.00 0.92 H new ATOM 0 HB2 LYS A 14 7.121 3.447 -2.590 1.00 0.97 H new ATOM 0 HB3 LYS A 14 5.489 3.752 -2.029 1.00 0.97 H new ATOM 0 HG2 LYS A 14 4.862 1.878 -3.172 1.00 0.95 H new ATOM 0 HG3 LYS A 14 5.082 2.802 -4.645 1.00 0.95 H new ATOM 0 HD2 LYS A 14 6.359 0.539 -4.448 1.00 1.06 H new ATOM 0 HD3 LYS A 14 7.259 1.923 -5.035 1.00 1.06 H new ATOM 0 HE2 LYS A 14 7.339 1.714 -2.069 1.00 1.19 H new ATOM 0 HE3 LYS A 14 8.014 0.302 -2.858 1.00 1.19 H new ATOM 0 HZ1 LYS A 14 9.341 2.637 -2.585 1.00 1.11 H new ATOM 0 HZ2 LYS A 14 9.671 1.516 -3.816 1.00 1.11 H new ATOM 0 HZ3 LYS A 14 8.671 2.851 -4.131 1.00 1.11 H new ATOM 228 N SER A 15 7.300 6.048 -5.527 1.00 1.00 N ATOM 229 CA SER A 15 8.368 6.159 -6.568 1.00 1.14 C ATOM 230 C SER A 15 8.994 7.559 -6.530 1.00 1.23 C ATOM 231 O SER A 15 8.301 8.556 -6.442 1.00 1.37 O ATOM 232 CB SER A 15 7.658 5.924 -7.900 1.00 1.17 C ATOM 233 OG SER A 15 8.627 5.609 -8.893 1.00 1.41 O ATOM 0 H SER A 15 6.698 6.867 -5.442 1.00 1.00 H new ATOM 0 HA SER A 15 9.174 5.443 -6.410 1.00 1.14 H new ATOM 0 HB2 SER A 15 6.939 5.111 -7.805 1.00 1.17 H new ATOM 0 HB3 SER A 15 7.098 6.813 -8.190 1.00 1.17 H new ATOM 0 HG SER A 15 8.178 5.455 -9.751 1.00 1.41 H new ATOM 239 N GLY A 16 10.301 7.639 -6.593 1.00 1.31 N ATOM 240 CA GLY A 16 10.983 8.971 -6.557 1.00 1.44 C ATOM 241 C GLY A 16 11.079 9.465 -5.109 1.00 1.41 C ATOM 242 O GLY A 16 10.846 10.624 -4.825 1.00 1.58 O ATOM 0 H GLY A 16 10.927 6.837 -6.668 1.00 1.31 H new ATOM 0 HA2 GLY A 16 11.980 8.892 -6.991 1.00 1.44 H new ATOM 0 HA3 GLY A 16 10.429 9.690 -7.160 1.00 1.44 H new ATOM 246 N ASN A 17 11.421 8.592 -4.194 1.00 1.26 N ATOM 247 CA ASN A 17 11.537 8.997 -2.759 1.00 1.31 C ATOM 248 C ASN A 17 12.679 8.220 -2.086 1.00 1.16 C ATOM 249 O ASN A 17 13.443 7.539 -2.745 1.00 1.06 O ATOM 250 CB ASN A 17 10.184 8.627 -2.141 1.00 1.41 C ATOM 251 CG ASN A 17 9.844 9.611 -1.017 1.00 1.59 C ATOM 252 OD1 ASN A 17 10.463 9.594 0.027 1.00 1.63 O ATOM 253 ND2 ASN A 17 8.880 10.472 -1.188 1.00 1.86 N ATOM 0 H ASN A 17 11.626 7.610 -4.381 1.00 1.26 H new ATOM 0 HA ASN A 17 11.763 10.056 -2.636 1.00 1.31 H new ATOM 0 HB2 ASN A 17 9.406 8.649 -2.904 1.00 1.41 H new ATOM 0 HB3 ASN A 17 10.218 7.610 -1.750 1.00 1.41 H new ATOM 0 HD21 ASN A 17 8.647 11.131 -0.445 1.00 1.86 H new ATOM 0 HD22 ASN A 17 8.359 10.487 -2.065 1.00 1.86 H new ATOM 260 N LYS A 18 12.800 8.309 -0.781 1.00 1.24 N ATOM 261 CA LYS A 18 13.894 7.568 -0.075 1.00 1.18 C ATOM 262 C LYS A 18 13.700 6.045 -0.224 1.00 1.10 C ATOM 263 O LYS A 18 14.674 5.317 -0.307 1.00 1.08 O ATOM 264 CB LYS A 18 13.803 8.017 1.399 1.00 1.39 C ATOM 265 CG LYS A 18 14.070 6.840 2.352 1.00 1.49 C ATOM 266 CD LYS A 18 15.560 6.473 2.331 1.00 1.47 C ATOM 267 CE LYS A 18 15.749 5.044 2.866 1.00 1.56 C ATOM 268 NZ LYS A 18 15.776 4.156 1.662 1.00 1.38 N ATOM 0 H LYS A 18 12.191 8.861 -0.177 1.00 1.24 H new ATOM 0 HA LYS A 18 14.878 7.785 -0.491 1.00 1.18 H new ATOM 0 HB2 LYS A 18 14.525 8.812 1.586 1.00 1.39 H new ATOM 0 HB3 LYS A 18 12.814 8.432 1.596 1.00 1.39 H new ATOM 0 HG2 LYS A 18 13.767 7.106 3.365 1.00 1.49 H new ATOM 0 HG3 LYS A 18 13.471 5.979 2.056 1.00 1.49 H new ATOM 0 HD2 LYS A 18 15.948 6.546 1.315 1.00 1.47 H new ATOM 0 HD3 LYS A 18 16.127 7.178 2.940 1.00 1.47 H new ATOM 0 HE2 LYS A 18 16.675 4.959 3.435 1.00 1.56 H new ATOM 0 HE3 LYS A 18 14.936 4.767 3.537 1.00 1.56 H new ATOM 0 HZ1 LYS A 18 15.078 3.394 1.777 1.00 1.38 H new ATOM 0 HZ2 LYS A 18 15.544 4.713 0.815 1.00 1.38 H new ATOM 0 HZ3 LYS A 18 16.725 3.743 1.556 1.00 1.38 H new ATOM 282 N PRO A 19 12.455 5.605 -0.261 1.00 1.15 N ATOM 283 CA PRO A 19 12.232 4.141 -0.412 1.00 1.14 C ATOM 284 C PRO A 19 11.632 3.811 -1.792 1.00 1.03 C ATOM 285 O PRO A 19 10.429 3.663 -1.925 1.00 1.10 O ATOM 286 CB PRO A 19 11.251 3.797 0.705 1.00 1.37 C ATOM 287 CG PRO A 19 10.513 5.063 0.991 1.00 1.47 C ATOM 288 CD PRO A 19 11.375 6.215 0.540 1.00 1.35 C ATOM 0 HA PRO A 19 13.158 3.570 -0.347 1.00 1.14 H new ATOM 0 HB2 PRO A 19 10.568 3.005 0.397 1.00 1.37 H new ATOM 0 HB3 PRO A 19 11.775 3.439 1.591 1.00 1.37 H new ATOM 0 HG2 PRO A 19 9.557 5.074 0.467 1.00 1.47 H new ATOM 0 HG3 PRO A 19 10.294 5.145 2.056 1.00 1.47 H new ATOM 0 HD2 PRO A 19 10.801 6.927 -0.052 1.00 1.35 H new ATOM 0 HD3 PRO A 19 11.778 6.761 1.393 1.00 1.35 H new ATOM 296 N PRO A 20 12.496 3.687 -2.779 1.00 0.95 N ATOM 297 CA PRO A 20 11.986 3.352 -4.136 1.00 0.93 C ATOM 298 C PRO A 20 12.106 1.840 -4.397 1.00 0.98 C ATOM 299 O PRO A 20 11.112 1.139 -4.451 1.00 1.09 O ATOM 300 CB PRO A 20 12.872 4.160 -5.081 1.00 0.98 C ATOM 301 CG PRO A 20 14.142 4.394 -4.331 1.00 0.97 C ATOM 302 CD PRO A 20 13.815 4.342 -2.860 1.00 0.92 C ATOM 0 HA PRO A 20 10.931 3.592 -4.266 1.00 0.93 H new ATOM 0 HB2 PRO A 20 13.057 3.616 -6.007 1.00 0.98 H new ATOM 0 HB3 PRO A 20 12.398 5.103 -5.354 1.00 0.98 H new ATOM 0 HG2 PRO A 20 14.883 3.637 -4.586 1.00 0.97 H new ATOM 0 HG3 PRO A 20 14.571 5.361 -4.595 1.00 0.97 H new ATOM 0 HD2 PRO A 20 14.568 3.779 -2.309 1.00 0.92 H new ATOM 0 HD3 PRO A 20 13.785 5.342 -2.428 1.00 0.92 H new ATOM 310 N SER A 21 13.305 1.332 -4.553 1.00 1.07 N ATOM 311 CA SER A 21 13.481 -0.132 -4.806 1.00 1.28 C ATOM 312 C SER A 21 14.427 -0.743 -3.763 1.00 1.42 C ATOM 313 O SER A 21 14.023 -1.546 -2.945 1.00 1.59 O ATOM 314 CB SER A 21 14.083 -0.227 -6.212 1.00 1.40 C ATOM 315 OG SER A 21 15.317 0.487 -6.252 1.00 1.49 O ATOM 0 H SER A 21 14.171 1.870 -4.516 1.00 1.07 H new ATOM 0 HA SER A 21 12.541 -0.679 -4.733 1.00 1.28 H new ATOM 0 HB2 SER A 21 14.246 -1.271 -6.479 1.00 1.40 H new ATOM 0 HB3 SER A 21 13.389 0.185 -6.945 1.00 1.40 H new ATOM 0 HG SER A 21 15.702 0.424 -7.151 1.00 1.49 H new ATOM 321 N LYS A 22 15.682 -0.365 -3.786 1.00 1.44 N ATOM 322 CA LYS A 22 16.661 -0.917 -2.799 1.00 1.62 C ATOM 323 C LYS A 22 16.542 -0.169 -1.463 1.00 1.50 C ATOM 324 O LYS A 22 17.419 0.580 -1.074 1.00 1.47 O ATOM 325 CB LYS A 22 18.037 -0.692 -3.436 1.00 1.75 C ATOM 326 CG LYS A 22 19.101 -1.476 -2.659 1.00 1.98 C ATOM 327 CD LYS A 22 20.352 -0.606 -2.478 1.00 1.98 C ATOM 328 CE LYS A 22 20.616 -0.381 -0.985 1.00 1.91 C ATOM 329 NZ LYS A 22 19.907 0.889 -0.652 1.00 1.63 N ATOM 0 H LYS A 22 16.072 0.305 -4.449 1.00 1.44 H new ATOM 0 HA LYS A 22 16.487 -1.971 -2.583 1.00 1.62 H new ATOM 0 HB2 LYS A 22 18.023 -1.013 -4.477 1.00 1.75 H new ATOM 0 HB3 LYS A 22 18.280 0.371 -3.433 1.00 1.75 H new ATOM 0 HG2 LYS A 22 18.709 -1.774 -1.686 1.00 1.98 H new ATOM 0 HG3 LYS A 22 19.356 -2.391 -3.194 1.00 1.98 H new ATOM 0 HD2 LYS A 22 21.213 -1.090 -2.940 1.00 1.98 H new ATOM 0 HD3 LYS A 22 20.216 0.351 -2.981 1.00 1.98 H new ATOM 0 HE2 LYS A 22 20.238 -1.211 -0.388 1.00 1.91 H new ATOM 0 HE3 LYS A 22 21.684 -0.302 -0.781 1.00 1.91 H new ATOM 0 HZ1 LYS A 22 19.778 0.955 0.378 1.00 1.63 H new ATOM 0 HZ2 LYS A 22 20.470 1.698 -0.983 1.00 1.63 H new ATOM 0 HZ3 LYS A 22 18.978 0.900 -1.119 1.00 1.63 H new ATOM 343 N THR A 23 15.458 -0.371 -0.764 1.00 1.51 N ATOM 344 CA THR A 23 15.264 0.321 0.552 1.00 1.54 C ATOM 345 C THR A 23 14.711 -0.653 1.607 1.00 1.81 C ATOM 346 O THR A 23 14.077 -0.245 2.562 1.00 1.95 O ATOM 347 CB THR A 23 14.258 1.444 0.268 1.00 1.43 C ATOM 348 OG1 THR A 23 14.108 2.251 1.433 1.00 1.52 O ATOM 349 CG2 THR A 23 12.900 0.849 -0.121 1.00 1.55 C ATOM 0 H THR A 23 14.694 -0.986 -1.045 1.00 1.51 H new ATOM 0 HA THR A 23 16.203 0.705 0.952 1.00 1.54 H new ATOM 0 HB THR A 23 14.627 2.054 -0.556 1.00 1.43 H new ATOM 0 HG1 THR A 23 14.028 1.675 2.222 1.00 1.52 H new ATOM 0 HG21 THR A 23 12.193 1.655 -0.320 1.00 1.55 H new ATOM 0 HG22 THR A 23 13.014 0.237 -1.015 1.00 1.55 H new ATOM 0 HG23 THR A 23 12.526 0.232 0.696 1.00 1.55 H new ATOM 357 N CYS A 24 14.952 -1.933 1.448 1.00 1.97 N ATOM 358 CA CYS A 24 14.445 -2.927 2.444 1.00 2.28 C ATOM 359 C CYS A 24 15.597 -3.447 3.322 1.00 2.27 C ATOM 360 O CYS A 24 15.550 -4.552 3.828 1.00 2.41 O ATOM 361 CB CYS A 24 13.851 -4.060 1.602 1.00 2.53 C ATOM 362 SG CYS A 24 12.285 -3.518 0.874 1.00 3.13 S ATOM 0 H CYS A 24 15.478 -2.331 0.670 1.00 1.97 H new ATOM 0 HA CYS A 24 13.710 -2.493 3.122 1.00 2.28 H new ATOM 0 HB2 CYS A 24 14.549 -4.347 0.816 1.00 2.53 H new ATOM 0 HB3 CYS A 24 13.690 -4.942 2.222 1.00 2.53 H new ATOM 0 HG CYS A 24 11.783 -4.480 0.158 1.00 3.13 H new ATOM 368 N LEU A 25 16.625 -2.655 3.509 1.00 2.23 N ATOM 369 CA LEU A 25 17.781 -3.092 4.352 1.00 2.26 C ATOM 370 C LEU A 25 18.166 -1.978 5.335 1.00 2.15 C ATOM 371 O LEU A 25 17.545 -0.932 5.375 1.00 2.12 O ATOM 372 CB LEU A 25 18.921 -3.352 3.360 1.00 2.20 C ATOM 373 CG LEU A 25 18.562 -4.533 2.451 1.00 2.49 C ATOM 374 CD1 LEU A 25 18.301 -4.028 1.032 1.00 2.53 C ATOM 375 CD2 LEU A 25 19.722 -5.530 2.428 1.00 2.87 C ATOM 0 H LEU A 25 16.713 -1.720 3.112 1.00 2.23 H new ATOM 0 HA LEU A 25 17.550 -3.976 4.946 1.00 2.26 H new ATOM 0 HB2 LEU A 25 19.102 -2.461 2.759 1.00 2.20 H new ATOM 0 HB3 LEU A 25 19.843 -3.565 3.900 1.00 2.20 H new ATOM 0 HG LEU A 25 17.666 -5.023 2.833 1.00 2.49 H new ATOM 0 HD11 LEU A 25 18.046 -4.869 0.388 1.00 2.53 H new ATOM 0 HD12 LEU A 25 17.475 -3.317 1.045 1.00 2.53 H new ATOM 0 HD13 LEU A 25 19.196 -3.537 0.650 1.00 2.53 H new ATOM 0 HD21 LEU A 25 19.467 -6.370 1.782 1.00 2.87 H new ATOM 0 HD22 LEU A 25 20.617 -5.038 2.048 1.00 2.87 H new ATOM 0 HD23 LEU A 25 19.909 -5.893 3.438 1.00 2.87 H new ATOM 387 N LYS A 26 19.189 -2.192 6.127 1.00 2.17 N ATOM 388 CA LYS A 26 19.617 -1.141 7.104 1.00 2.16 C ATOM 389 C LYS A 26 20.238 0.050 6.361 1.00 1.88 C ATOM 390 O LYS A 26 21.427 0.082 6.100 1.00 1.81 O ATOM 391 CB LYS A 26 20.657 -1.821 8.001 1.00 2.35 C ATOM 392 CG LYS A 26 20.020 -2.179 9.345 1.00 2.72 C ATOM 393 CD LYS A 26 20.772 -3.359 9.965 1.00 2.90 C ATOM 394 CE LYS A 26 21.082 -3.059 11.436 1.00 3.11 C ATOM 395 NZ LYS A 26 22.479 -2.534 11.444 1.00 2.99 N ATOM 0 H LYS A 26 19.745 -3.047 6.139 1.00 2.17 H new ATOM 0 HA LYS A 26 18.779 -0.753 7.683 1.00 2.16 H new ATOM 0 HB2 LYS A 26 21.038 -2.720 7.517 1.00 2.35 H new ATOM 0 HB3 LYS A 26 21.508 -1.158 8.156 1.00 2.35 H new ATOM 0 HG2 LYS A 26 20.052 -1.320 10.016 1.00 2.72 H new ATOM 0 HG3 LYS A 26 18.970 -2.435 9.206 1.00 2.72 H new ATOM 0 HD2 LYS A 26 20.172 -4.266 9.887 1.00 2.90 H new ATOM 0 HD3 LYS A 26 21.697 -3.541 9.418 1.00 2.90 H new ATOM 0 HE2 LYS A 26 20.384 -2.327 11.844 1.00 3.11 H new ATOM 0 HE3 LYS A 26 20.996 -3.957 12.047 1.00 3.11 H new ATOM 0 HZ1 LYS A 26 22.700 -2.150 12.385 1.00 2.99 H new ATOM 0 HZ2 LYS A 26 23.141 -3.304 11.220 1.00 2.99 H new ATOM 0 HZ3 LYS A 26 22.571 -1.781 10.733 1.00 2.99 H new ATOM 409 N GLU A 27 19.439 1.030 6.020 1.00 1.85 N ATOM 410 CA GLU A 27 19.975 2.226 5.294 1.00 1.66 C ATOM 411 C GLU A 27 20.629 3.192 6.297 1.00 1.74 C ATOM 412 O GLU A 27 20.206 4.323 6.457 1.00 1.92 O ATOM 413 CB GLU A 27 18.755 2.873 4.622 1.00 1.80 C ATOM 414 CG GLU A 27 18.092 1.874 3.662 1.00 1.87 C ATOM 415 CD GLU A 27 18.652 2.056 2.250 1.00 1.58 C ATOM 416 OE1 GLU A 27 19.652 1.426 1.942 1.00 1.68 O ATOM 417 OE2 GLU A 27 18.066 2.816 1.495 1.00 1.45 O ATOM 0 H GLU A 27 18.438 1.055 6.212 1.00 1.85 H new ATOM 0 HA GLU A 27 20.738 1.963 4.561 1.00 1.66 H new ATOM 0 HB2 GLU A 27 18.039 3.192 5.379 1.00 1.80 H new ATOM 0 HB3 GLU A 27 19.061 3.766 4.077 1.00 1.80 H new ATOM 0 HG2 GLU A 27 18.270 0.855 4.004 1.00 1.87 H new ATOM 0 HG3 GLU A 27 17.012 2.024 3.656 1.00 1.87 H new ATOM 424 N GLU A 28 21.655 2.744 6.978 1.00 1.79 N ATOM 425 CA GLU A 28 22.342 3.614 7.983 1.00 2.05 C ATOM 426 C GLU A 28 23.571 4.287 7.355 1.00 2.06 C ATOM 427 O GLU A 28 24.389 3.642 6.725 1.00 2.25 O ATOM 428 CB GLU A 28 22.769 2.663 9.110 1.00 2.28 C ATOM 429 CG GLU A 28 21.563 1.840 9.581 1.00 2.38 C ATOM 430 CD GLU A 28 22.014 0.806 10.614 1.00 2.79 C ATOM 431 OE1 GLU A 28 22.549 -0.215 10.208 1.00 2.90 O ATOM 432 OE2 GLU A 28 21.813 1.044 11.792 1.00 3.10 O ATOM 0 H GLU A 28 22.048 1.808 6.880 1.00 1.79 H new ATOM 0 HA GLU A 28 21.694 4.412 8.346 1.00 2.05 H new ATOM 0 HB2 GLU A 28 23.559 1.999 8.758 1.00 2.28 H new ATOM 0 HB3 GLU A 28 23.179 3.233 9.943 1.00 2.28 H new ATOM 0 HG2 GLU A 28 20.810 2.497 10.016 1.00 2.38 H new ATOM 0 HG3 GLU A 28 21.098 1.340 8.731 1.00 2.38 H new ATOM 439 N MET A 29 23.704 5.580 7.523 1.00 2.35 N ATOM 440 CA MET A 29 24.877 6.301 6.938 1.00 2.56 C ATOM 441 C MET A 29 25.758 6.879 8.052 1.00 3.38 C ATOM 442 O MET A 29 25.267 7.349 9.062 1.00 4.01 O ATOM 443 CB MET A 29 24.271 7.424 6.093 1.00 2.86 C ATOM 444 CG MET A 29 25.266 7.847 5.008 1.00 2.85 C ATOM 445 SD MET A 29 25.456 9.647 5.031 1.00 3.67 S ATOM 446 CE MET A 29 26.889 9.714 6.133 1.00 4.16 C ATOM 0 H MET A 29 23.050 6.168 8.040 1.00 2.35 H new ATOM 0 HA MET A 29 25.512 5.642 6.345 1.00 2.56 H new ATOM 0 HB2 MET A 29 23.341 7.087 5.636 1.00 2.86 H new ATOM 0 HB3 MET A 29 24.024 8.276 6.726 1.00 2.86 H new ATOM 0 HG2 MET A 29 26.230 7.367 5.177 1.00 2.85 H new ATOM 0 HG3 MET A 29 24.914 7.520 4.030 1.00 2.85 H new ATOM 0 HE1 MET A 29 27.279 10.731 6.161 1.00 4.16 H new ATOM 0 HE2 MET A 29 26.590 9.412 7.137 1.00 4.16 H new ATOM 0 HE3 MET A 29 27.662 9.039 5.766 1.00 4.16 H new ATOM 456 N ALA A 30 27.055 6.849 7.871 1.00 3.77 N ATOM 457 CA ALA A 30 27.979 7.398 8.912 1.00 4.86 C ATOM 458 C ALA A 30 29.047 8.287 8.261 1.00 5.33 C ATOM 459 O ALA A 30 29.275 9.372 8.772 1.00 6.03 O ATOM 460 CB ALA A 30 28.619 6.167 9.560 1.00 5.33 C ATOM 461 OXT ALA A 30 29.616 7.871 7.263 1.00 5.18 O ATOM 0 H ALA A 30 27.515 6.467 7.045 1.00 3.77 H new ATOM 0 HA ALA A 30 27.459 8.018 9.642 1.00 4.86 H new ATOM 0 HB1 ALA A 30 29.313 6.485 10.338 1.00 5.33 H new ATOM 0 HB2 ALA A 30 27.842 5.542 10.000 1.00 5.33 H new ATOM 0 HB3 ALA A 30 29.158 5.596 8.804 1.00 5.33 H new TER 467 ALA A 30