USER MOD reduce.3.24.130724 H: found=0, std=0, add=235, 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 NoAdj-H: A 8 SEP H : A 8 SEP N : A 7 VAL C :(H bumps) USER MOD Set 1.1: A 18 LYS NZ :NH3+ -179:sc= 2.13 (180deg=1.14) USER MOD Set 1.2: A 23 THR OG1 : rot -52:sc= 1.73 USER MOD Set 2.1: A 21 SER OG : rot -140:sc= 1.02 USER MOD Set 2.2: A 22 LYS NZ :NH3+ -129:sc= 0.777 (180deg=-0.745) USER MOD Set 3.1: A 10 TYR OH : rot -177:sc= 0.508 USER MOD Set 3.2: A 14 LYS NZ :NH3+ -160:sc= 2.41 (180deg=0.594) USER MOD Set 3.3: A 17 ASN : amide:sc= 1.57 K(o=4.5,f=-15!) USER MOD Single : A 1 MET CE :methyl 154:sc= -0.621 (180deg=-1.46) USER MOD Single : A 1 MET N :NH3+ -164:sc= 2.28 (180deg=1.44) USER MOD Single : A 3 SER OG : rot -44:sc= 0.686 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 180:sc= 0 USER MOD Single : A 15 SER OG : rot -52:sc= 0.354 USER MOD Single : A 24 CYS SG : rot 17:sc= 0.054 USER MOD Single : A 26 LYS NZ :NH3+ 171:sc= 2.31 (180deg=2.09) USER MOD Single : A 29 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N MET A 1 -3.846 5.080 8.887 1.00 1.27 N ATOM 2 CA MET A 1 -2.959 3.941 8.498 1.00 1.48 C ATOM 3 C MET A 1 -3.320 2.679 9.298 1.00 1.76 C ATOM 4 O MET A 1 -3.734 1.686 8.735 1.00 2.11 O ATOM 5 CB MET A 1 -1.534 4.407 8.823 1.00 1.36 C ATOM 6 CG MET A 1 -0.527 3.601 7.997 1.00 1.80 C ATOM 7 SD MET A 1 0.390 4.718 6.907 1.00 2.17 S ATOM 8 CE MET A 1 -0.391 4.217 5.353 1.00 2.62 C ATOM 0 H1 MET A 1 -3.782 5.830 8.170 1.00 1.27 H new ATOM 0 H2 MET A 1 -4.829 4.747 8.954 1.00 1.27 H new ATOM 0 H3 MET A 1 -3.544 5.456 9.809 1.00 1.27 H new ATOM 0 HA MET A 1 -3.066 3.681 7.445 1.00 1.48 H new ATOM 0 HB2 MET A 1 -1.430 5.470 8.605 1.00 1.36 H new ATOM 0 HB3 MET A 1 -1.333 4.278 9.886 1.00 1.36 H new ATOM 0 HG2 MET A 1 0.161 3.073 8.657 1.00 1.80 H new ATOM 0 HG3 MET A 1 -1.046 2.845 7.408 1.00 1.80 H new ATOM 0 HE1 MET A 1 -0.341 5.039 4.639 1.00 2.62 H new ATOM 0 HE2 MET A 1 0.131 3.351 4.946 1.00 2.62 H new ATOM 0 HE3 MET A 1 -1.434 3.959 5.537 1.00 2.62 H new ATOM 20 N ILE A 2 -3.168 2.708 10.603 1.00 1.67 N ATOM 21 CA ILE A 2 -3.506 1.501 11.424 1.00 1.96 C ATOM 22 C ILE A 2 -3.769 1.887 12.890 1.00 1.79 C ATOM 23 O ILE A 2 -3.057 2.687 13.471 1.00 1.52 O ATOM 24 CB ILE A 2 -2.282 0.578 11.308 1.00 2.19 C ATOM 25 CG1 ILE A 2 -2.600 -0.775 11.954 1.00 2.59 C ATOM 26 CG2 ILE A 2 -1.073 1.205 12.013 1.00 2.06 C ATOM 27 CD1 ILE A 2 -1.740 -1.866 11.311 1.00 3.35 C ATOM 0 H ILE A 2 -2.826 3.511 11.131 1.00 1.67 H new ATOM 0 HA ILE A 2 -4.415 1.014 11.072 1.00 1.96 H new ATOM 0 HB ILE A 2 -2.045 0.439 10.253 1.00 2.19 H new ATOM 0 HG12 ILE A 2 -2.408 -0.731 13.026 1.00 2.59 H new ATOM 0 HG13 ILE A 2 -3.657 -1.010 11.828 1.00 2.59 H new ATOM 0 HG21 ILE A 2 -0.214 0.540 11.923 1.00 2.06 H new ATOM 0 HG22 ILE A 2 -0.840 2.164 11.551 1.00 2.06 H new ATOM 0 HG23 ILE A 2 -1.305 1.357 13.067 1.00 2.06 H new ATOM 0 HD11 ILE A 2 -1.967 -2.827 11.772 1.00 3.35 H new ATOM 0 HD12 ILE A 2 -1.954 -1.916 10.243 1.00 3.35 H new ATOM 0 HD13 ILE A 2 -0.686 -1.633 11.460 1.00 3.35 H new ATOM 39 N SER A 3 -4.791 1.309 13.485 1.00 2.07 N ATOM 40 CA SER A 3 -5.135 1.604 14.920 1.00 2.07 C ATOM 41 C SER A 3 -5.161 3.117 15.210 1.00 1.83 C ATOM 42 O SER A 3 -4.879 3.542 16.315 1.00 1.78 O ATOM 43 CB SER A 3 -4.031 0.919 15.731 1.00 2.07 C ATOM 44 OG SER A 3 -4.340 1.004 17.117 1.00 2.14 O ATOM 0 H SER A 3 -5.410 0.637 13.032 1.00 2.07 H new ATOM 0 HA SER A 3 -6.132 1.242 15.172 1.00 2.07 H new ATOM 0 HB2 SER A 3 -3.939 -0.125 15.431 1.00 2.07 H new ATOM 0 HB3 SER A 3 -3.070 1.394 15.532 1.00 2.07 H new ATOM 0 HG SER A 3 -4.650 1.909 17.328 1.00 2.14 H new ATOM 50 N SER A 4 -5.502 3.931 14.233 1.00 1.84 N ATOM 51 CA SER A 4 -5.550 5.420 14.451 1.00 1.87 C ATOM 52 C SER A 4 -4.200 5.966 14.950 1.00 1.61 C ATOM 53 O SER A 4 -4.124 7.063 15.471 1.00 1.84 O ATOM 54 CB SER A 4 -6.628 5.627 15.513 1.00 2.26 C ATOM 55 OG SER A 4 -7.522 6.647 15.085 1.00 2.69 O ATOM 0 H SER A 4 -5.750 3.628 13.291 1.00 1.84 H new ATOM 0 HA SER A 4 -5.765 5.949 13.523 1.00 1.87 H new ATOM 0 HB2 SER A 4 -7.172 4.698 15.681 1.00 2.26 H new ATOM 0 HB3 SER A 4 -6.170 5.904 16.463 1.00 2.26 H new ATOM 0 HG SER A 4 -8.216 6.780 15.764 1.00 2.69 H new ATOM 61 N VAL A 5 -3.140 5.215 14.796 1.00 1.37 N ATOM 62 CA VAL A 5 -1.798 5.689 15.261 1.00 1.40 C ATOM 63 C VAL A 5 -1.150 6.578 14.194 1.00 1.40 C ATOM 64 O VAL A 5 -0.608 7.626 14.490 1.00 1.68 O ATOM 65 CB VAL A 5 -0.977 4.411 15.482 1.00 1.45 C ATOM 66 CG1 VAL A 5 0.488 4.772 15.738 1.00 1.78 C ATOM 67 CG2 VAL A 5 -1.528 3.653 16.693 1.00 1.55 C ATOM 0 H VAL A 5 -3.144 4.290 14.367 1.00 1.37 H new ATOM 0 HA VAL A 5 -1.863 6.288 16.169 1.00 1.40 H new ATOM 0 HB VAL A 5 -1.045 3.785 14.593 1.00 1.45 H new ATOM 0 HG11 VAL A 5 1.065 3.861 15.894 1.00 1.78 H new ATOM 0 HG12 VAL A 5 0.886 5.311 14.878 1.00 1.78 H new ATOM 0 HG13 VAL A 5 0.558 5.402 16.625 1.00 1.78 H new ATOM 0 HG21 VAL A 5 -0.945 2.745 16.850 1.00 1.55 H new ATOM 0 HG22 VAL A 5 -1.462 4.285 17.579 1.00 1.55 H new ATOM 0 HG23 VAL A 5 -2.570 3.388 16.513 1.00 1.55 H new ATOM 77 N CYS A 6 -1.212 6.164 12.958 1.00 1.20 N ATOM 78 CA CYS A 6 -0.613 6.970 11.854 1.00 1.19 C ATOM 79 C CYS A 6 -1.691 7.335 10.826 1.00 1.07 C ATOM 80 O CYS A 6 -2.642 6.601 10.622 1.00 1.06 O ATOM 81 CB CYS A 6 0.446 6.061 11.226 1.00 1.30 C ATOM 82 SG CYS A 6 2.012 6.254 12.114 1.00 1.70 S ATOM 0 H CYS A 6 -1.656 5.294 12.662 1.00 1.20 H new ATOM 0 HA CYS A 6 -0.182 7.906 12.210 1.00 1.19 H new ATOM 0 HB2 CYS A 6 0.119 5.022 11.266 1.00 1.30 H new ATOM 0 HB3 CYS A 6 0.579 6.313 10.174 1.00 1.30 H new ATOM 0 HG CYS A 6 2.911 5.480 11.582 1.00 1.70 H new ATOM 88 N VAL A 7 -1.548 8.464 10.183 1.00 1.15 N ATOM 89 CA VAL A 7 -2.559 8.892 9.165 1.00 1.19 C ATOM 90 C VAL A 7 -2.355 8.117 7.855 1.00 1.00 C ATOM 91 O VAL A 7 -3.077 7.186 7.558 1.00 0.90 O ATOM 92 CB VAL A 7 -2.314 10.397 8.967 1.00 1.52 C ATOM 93 CG1 VAL A 7 -3.094 10.900 7.748 1.00 1.71 C ATOM 94 CG2 VAL A 7 -2.780 11.156 10.211 1.00 1.68 C ATOM 0 H VAL A 7 -0.772 9.112 10.318 1.00 1.15 H new ATOM 0 HA VAL A 7 -3.582 8.693 9.484 1.00 1.19 H new ATOM 0 HB VAL A 7 -1.249 10.566 8.807 1.00 1.52 H new ATOM 0 HG11 VAL A 7 -2.914 11.967 7.616 1.00 1.71 H new ATOM 0 HG12 VAL A 7 -2.764 10.364 6.858 1.00 1.71 H new ATOM 0 HG13 VAL A 7 -4.159 10.728 7.901 1.00 1.71 H new ATOM 0 HG21 VAL A 7 -2.607 12.223 10.072 1.00 1.68 H new ATOM 0 HG22 VAL A 7 -3.844 10.978 10.368 1.00 1.68 H new ATOM 0 HG23 VAL A 7 -2.222 10.808 11.080 1.00 1.68 H new HETATM 104 N SEP A 8 -1.377 8.501 7.078 1.00 1.15 N HETATM 105 CA SEP A 8 -1.105 7.804 5.780 1.00 1.03 C HETATM 106 CB SEP A 8 -2.256 8.206 4.855 1.00 1.17 C HETATM 107 OG SEP A 8 -2.717 7.053 4.140 1.00 1.14 O HETATM 108 C SEP A 8 0.234 8.274 5.205 1.00 0.97 C HETATM 109 O SEP A 8 1.055 7.476 4.800 1.00 0.94 O HETATM 110 P SEP A 8 -3.988 6.214 4.664 1.00 1.04 P HETATM 111 O1P SEP A 8 -3.516 5.235 5.669 1.00 1.14 O HETATM 112 O2P SEP A 8 -5.063 7.170 5.010 1.00 1.34 O HETATM 113 O3P SEP A 8 -4.438 5.404 3.349 1.00 1.35 O HETATM 0 HB3 SEP A 8 -3.071 8.637 5.437 1.00 1.17 H new HETATM 0 HB2 SEP A 8 -1.924 8.973 4.155 1.00 1.17 H new HETATM 0 HA SEP A 8 -1.043 6.722 5.899 1.00 1.03 H new ATOM 119 N SER A 9 0.444 9.572 5.183 1.00 1.01 N ATOM 120 CA SER A 9 1.720 10.166 4.654 1.00 1.05 C ATOM 121 C SER A 9 1.904 9.883 3.159 1.00 0.98 C ATOM 122 O SER A 9 2.080 8.756 2.748 1.00 0.90 O ATOM 123 CB SER A 9 2.853 9.522 5.450 1.00 1.06 C ATOM 124 OG SER A 9 2.725 9.871 6.824 1.00 1.18 O ATOM 0 H SER A 9 -0.231 10.260 5.517 1.00 1.01 H new ATOM 0 HA SER A 9 1.706 11.250 4.765 1.00 1.05 H new ATOM 0 HB2 SER A 9 2.823 8.439 5.335 1.00 1.06 H new ATOM 0 HB3 SER A 9 3.817 9.857 5.067 1.00 1.06 H new ATOM 0 HG SER A 9 3.451 9.457 7.336 1.00 1.18 H new ATOM 130 N TYR A 10 1.901 10.923 2.359 1.00 1.05 N ATOM 131 CA TYR A 10 2.107 10.785 0.881 1.00 1.03 C ATOM 132 C TYR A 10 1.054 9.860 0.229 1.00 0.93 C ATOM 133 O TYR A 10 0.335 9.136 0.891 1.00 0.90 O ATOM 134 CB TYR A 10 3.550 10.247 0.748 1.00 1.09 C ATOM 135 CG TYR A 10 3.602 8.973 -0.062 1.00 1.00 C ATOM 136 CD1 TYR A 10 3.663 9.040 -1.454 1.00 1.01 C ATOM 137 CD2 TYR A 10 3.598 7.732 0.583 1.00 0.96 C ATOM 138 CE1 TYR A 10 3.715 7.865 -2.211 1.00 0.99 C ATOM 139 CE2 TYR A 10 3.652 6.554 -0.170 1.00 0.95 C ATOM 140 CZ TYR A 10 3.710 6.620 -1.569 1.00 0.97 C ATOM 141 OH TYR A 10 3.761 5.459 -2.319 1.00 1.01 O ATOM 0 H TYR A 10 1.761 11.883 2.676 1.00 1.05 H new ATOM 0 HA TYR A 10 1.980 11.730 0.352 1.00 1.03 H new ATOM 0 HB2 TYR A 10 4.178 11.003 0.277 1.00 1.09 H new ATOM 0 HB3 TYR A 10 3.962 10.064 1.740 1.00 1.09 H new ATOM 0 HD1 TYR A 10 3.670 10.000 -1.948 1.00 1.01 H new ATOM 0 HD2 TYR A 10 3.553 7.683 1.661 1.00 0.96 H new ATOM 0 HE1 TYR A 10 3.759 7.918 -3.289 1.00 0.99 H new ATOM 0 HE2 TYR A 10 3.649 5.595 0.326 1.00 0.95 H new ATOM 0 HH TYR A 10 3.702 4.682 -1.724 1.00 1.01 H new ATOM 151 N ARG A 11 0.968 9.901 -1.079 1.00 0.92 N ATOM 152 CA ARG A 11 -0.014 9.049 -1.822 1.00 0.87 C ATOM 153 C ARG A 11 0.433 7.574 -1.792 1.00 0.80 C ATOM 154 O ARG A 11 0.974 7.108 -0.812 1.00 0.82 O ATOM 155 CB ARG A 11 0.006 9.620 -3.249 1.00 0.92 C ATOM 156 CG ARG A 11 -1.394 10.107 -3.625 1.00 1.05 C ATOM 157 CD ARG A 11 -2.114 9.029 -4.441 1.00 1.10 C ATOM 158 NE ARG A 11 -3.075 9.777 -5.302 1.00 1.27 N ATOM 159 CZ ARG A 11 -4.292 9.989 -4.891 1.00 1.42 C ATOM 160 NH1 ARG A 11 -5.209 9.085 -5.086 1.00 1.54 N ATOM 161 NH2 ARG A 11 -4.587 11.102 -4.285 1.00 1.92 N ATOM 0 H ARG A 11 1.545 10.498 -1.672 1.00 0.92 H new ATOM 0 HA ARG A 11 -1.015 9.066 -1.391 1.00 0.87 H new ATOM 0 HB2 ARG A 11 0.718 10.443 -3.312 1.00 0.92 H new ATOM 0 HB3 ARG A 11 0.338 8.857 -3.953 1.00 0.92 H new ATOM 0 HG2 ARG A 11 -1.964 10.336 -2.724 1.00 1.05 H new ATOM 0 HG3 ARG A 11 -1.326 11.029 -4.202 1.00 1.05 H new ATOM 0 HD2 ARG A 11 -1.411 8.453 -5.042 1.00 1.10 H new ATOM 0 HD3 ARG A 11 -2.632 8.323 -3.792 1.00 1.10 H new ATOM 0 HE ARG A 11 -2.778 10.123 -6.214 1.00 1.27 H new ATOM 0 HH11 ARG A 11 -4.973 8.213 -5.560 1.00 1.54 H new ATOM 0 HH12 ARG A 11 -6.163 9.249 -4.765 1.00 1.54 H new ATOM 0 HH21 ARG A 11 -3.865 11.807 -4.133 1.00 1.92 H new ATOM 0 HH22 ARG A 11 -5.540 11.270 -3.962 1.00 1.92 H new ATOM 175 N GLY A 12 0.217 6.837 -2.853 1.00 0.80 N ATOM 176 CA GLY A 12 0.649 5.408 -2.872 1.00 0.81 C ATOM 177 C GLY A 12 1.503 5.161 -4.117 1.00 0.88 C ATOM 178 O GLY A 12 1.642 4.043 -4.572 1.00 0.98 O ATOM 0 H GLY A 12 -0.239 7.164 -3.705 1.00 0.80 H new ATOM 0 HA2 GLY A 12 1.219 5.175 -1.973 1.00 0.81 H new ATOM 0 HA3 GLY A 12 -0.221 4.752 -2.877 1.00 0.81 H new ATOM 182 N ARG A 13 2.057 6.206 -4.683 1.00 0.90 N ATOM 183 CA ARG A 13 2.884 6.045 -5.912 1.00 1.00 C ATOM 184 C ARG A 13 4.338 6.515 -5.701 1.00 1.09 C ATOM 185 O ARG A 13 4.873 7.265 -6.495 1.00 1.16 O ATOM 186 CB ARG A 13 2.161 6.900 -6.961 1.00 1.02 C ATOM 187 CG ARG A 13 2.195 8.385 -6.564 1.00 1.06 C ATOM 188 CD ARG A 13 2.962 9.191 -7.621 1.00 1.24 C ATOM 189 NE ARG A 13 2.192 9.016 -8.889 1.00 1.35 N ATOM 190 CZ ARG A 13 2.817 8.973 -10.031 1.00 1.56 C ATOM 191 NH1 ARG A 13 3.170 10.078 -10.619 1.00 1.93 N ATOM 192 NH2 ARG A 13 3.086 7.824 -10.581 1.00 1.65 N ATOM 0 H ARG A 13 1.970 7.164 -4.343 1.00 0.90 H new ATOM 0 HA ARG A 13 2.974 5.001 -6.211 1.00 1.00 H new ATOM 0 HB2 ARG A 13 2.633 6.767 -7.935 1.00 1.02 H new ATOM 0 HB3 ARG A 13 1.128 6.568 -7.060 1.00 1.02 H new ATOM 0 HG2 ARG A 13 1.179 8.768 -6.468 1.00 1.06 H new ATOM 0 HG3 ARG A 13 2.672 8.499 -5.590 1.00 1.06 H new ATOM 0 HD2 ARG A 13 3.027 10.243 -7.343 1.00 1.24 H new ATOM 0 HD3 ARG A 13 3.984 8.826 -7.728 1.00 1.24 H new ATOM 0 HE ARG A 13 1.176 8.930 -8.861 1.00 1.35 H new ATOM 0 HH11 ARG A 13 2.957 10.977 -10.186 1.00 1.93 H new ATOM 0 HH12 ARG A 13 3.660 10.046 -11.513 1.00 1.93 H new ATOM 0 HH21 ARG A 13 2.807 6.959 -10.118 1.00 1.65 H new ATOM 0 HH22 ARG A 13 3.575 7.789 -11.475 1.00 1.65 H new ATOM 206 N LYS A 14 4.990 6.074 -4.653 1.00 1.15 N ATOM 207 CA LYS A 14 6.411 6.500 -4.419 1.00 1.31 C ATOM 208 C LYS A 14 7.385 5.659 -5.266 1.00 1.41 C ATOM 209 O LYS A 14 8.354 5.122 -4.762 1.00 1.56 O ATOM 210 CB LYS A 14 6.658 6.284 -2.917 1.00 1.38 C ATOM 211 CG LYS A 14 6.628 4.787 -2.575 1.00 1.46 C ATOM 212 CD LYS A 14 6.541 4.614 -1.057 1.00 1.51 C ATOM 213 CE LYS A 14 7.288 3.343 -0.637 1.00 1.73 C ATOM 214 NZ LYS A 14 6.415 2.209 -1.067 1.00 1.70 N ATOM 0 H LYS A 14 4.605 5.441 -3.952 1.00 1.15 H new ATOM 0 HA LYS A 14 6.575 7.538 -4.709 1.00 1.31 H new ATOM 0 HB2 LYS A 14 7.622 6.707 -2.637 1.00 1.38 H new ATOM 0 HB3 LYS A 14 5.899 6.810 -2.339 1.00 1.38 H new ATOM 0 HG2 LYS A 14 5.774 4.310 -3.056 1.00 1.46 H new ATOM 0 HG3 LYS A 14 7.524 4.297 -2.957 1.00 1.46 H new ATOM 0 HD2 LYS A 14 6.971 5.482 -0.557 1.00 1.51 H new ATOM 0 HD3 LYS A 14 5.498 4.553 -0.748 1.00 1.51 H new ATOM 0 HE2 LYS A 14 8.267 3.287 -1.113 1.00 1.73 H new ATOM 0 HE3 LYS A 14 7.455 3.323 0.440 1.00 1.73 H new ATOM 0 HZ1 LYS A 14 6.671 1.353 -0.535 1.00 1.70 H new ATOM 0 HZ2 LYS A 14 5.420 2.447 -0.882 1.00 1.70 H new ATOM 0 HZ3 LYS A 14 6.546 2.036 -2.084 1.00 1.70 H new ATOM 228 N SER A 15 7.138 5.552 -6.553 1.00 1.36 N ATOM 229 CA SER A 15 8.040 4.753 -7.450 1.00 1.48 C ATOM 230 C SER A 15 8.346 3.380 -6.825 1.00 1.55 C ATOM 231 O SER A 15 9.485 2.955 -6.754 1.00 1.70 O ATOM 232 CB SER A 15 9.310 5.594 -7.581 1.00 1.61 C ATOM 233 OG SER A 15 10.186 4.982 -8.520 1.00 1.76 O ATOM 0 H SER A 15 6.345 5.987 -7.024 1.00 1.36 H new ATOM 0 HA SER A 15 7.586 4.552 -8.420 1.00 1.48 H new ATOM 0 HB2 SER A 15 9.059 6.604 -7.905 1.00 1.61 H new ATOM 0 HB3 SER A 15 9.802 5.683 -6.612 1.00 1.61 H new ATOM 0 HG SER A 15 10.314 4.040 -8.282 1.00 1.76 H new ATOM 239 N GLY A 16 7.331 2.692 -6.369 1.00 1.49 N ATOM 240 CA GLY A 16 7.541 1.353 -5.740 1.00 1.60 C ATOM 241 C GLY A 16 6.549 1.180 -4.588 1.00 1.58 C ATOM 242 O GLY A 16 6.898 1.315 -3.429 1.00 1.68 O ATOM 0 H GLY A 16 6.360 3.002 -6.406 1.00 1.49 H new ATOM 0 HA2 GLY A 16 7.400 0.564 -6.479 1.00 1.60 H new ATOM 0 HA3 GLY A 16 8.563 1.267 -5.372 1.00 1.60 H new ATOM 246 N ASN A 17 5.312 0.894 -4.900 1.00 1.48 N ATOM 247 CA ASN A 17 4.282 0.720 -3.831 1.00 1.46 C ATOM 248 C ASN A 17 3.270 -0.359 -4.239 1.00 1.49 C ATOM 249 O ASN A 17 3.158 -0.707 -5.399 1.00 1.51 O ATOM 250 CB ASN A 17 3.601 2.087 -3.729 1.00 1.31 C ATOM 251 CG ASN A 17 3.118 2.323 -2.298 1.00 1.28 C ATOM 252 OD1 ASN A 17 3.869 2.785 -1.460 1.00 1.42 O ATOM 253 ND2 ASN A 17 1.890 2.027 -1.977 1.00 1.22 N ATOM 0 H ASN A 17 4.969 0.773 -5.853 1.00 1.48 H new ATOM 0 HA ASN A 17 4.713 0.402 -2.882 1.00 1.46 H new ATOM 0 HB2 ASN A 17 4.298 2.873 -4.021 1.00 1.31 H new ATOM 0 HB3 ASN A 17 2.759 2.136 -4.419 1.00 1.31 H new ATOM 0 HD21 ASN A 17 1.560 2.183 -1.024 1.00 1.22 H new ATOM 0 HD22 ASN A 17 1.259 1.640 -2.678 1.00 1.22 H new ATOM 260 N LYS A 18 2.529 -0.885 -3.294 1.00 1.56 N ATOM 261 CA LYS A 18 1.519 -1.938 -3.630 1.00 1.62 C ATOM 262 C LYS A 18 0.395 -1.336 -4.489 1.00 1.55 C ATOM 263 O LYS A 18 -0.288 -0.423 -4.062 1.00 1.69 O ATOM 264 CB LYS A 18 0.970 -2.423 -2.283 1.00 1.87 C ATOM 265 CG LYS A 18 1.241 -3.923 -2.133 1.00 2.16 C ATOM 266 CD LYS A 18 0.179 -4.554 -1.225 1.00 2.48 C ATOM 267 CE LYS A 18 -1.131 -4.727 -2.003 1.00 2.49 C ATOM 268 NZ LYS A 18 -1.456 -6.180 -1.903 1.00 2.28 N ATOM 0 H LYS A 18 2.579 -0.632 -2.307 1.00 1.56 H new ATOM 0 HA LYS A 18 1.955 -2.757 -4.202 1.00 1.62 H new ATOM 0 HB2 LYS A 18 1.440 -1.874 -1.467 1.00 1.87 H new ATOM 0 HB3 LYS A 18 -0.101 -2.228 -2.223 1.00 1.87 H new ATOM 0 HG2 LYS A 18 1.229 -4.404 -3.111 1.00 2.16 H new ATOM 0 HG3 LYS A 18 2.234 -4.082 -1.712 1.00 2.16 H new ATOM 0 HD2 LYS A 18 0.527 -5.521 -0.860 1.00 2.48 H new ATOM 0 HD3 LYS A 18 0.013 -3.924 -0.351 1.00 2.48 H new ATOM 0 HE2 LYS A 18 -1.926 -4.115 -1.577 1.00 2.49 H new ATOM 0 HE3 LYS A 18 -1.015 -4.420 -3.042 1.00 2.49 H new ATOM 0 HZ1 LYS A 18 -2.332 -6.377 -2.427 1.00 2.28 H new ATOM 0 HZ2 LYS A 18 -0.678 -6.738 -2.308 1.00 2.28 H new ATOM 0 HZ3 LYS A 18 -1.585 -6.439 -0.904 1.00 2.28 H new ATOM 282 N PRO A 19 0.246 -1.869 -5.679 1.00 1.43 N ATOM 283 CA PRO A 19 -0.820 -1.341 -6.578 1.00 1.53 C ATOM 284 C PRO A 19 -2.181 -1.965 -6.228 1.00 1.91 C ATOM 285 O PRO A 19 -2.269 -3.150 -5.961 1.00 1.99 O ATOM 286 CB PRO A 19 -0.369 -1.761 -7.974 1.00 1.33 C ATOM 287 CG PRO A 19 0.498 -2.955 -7.756 1.00 1.14 C ATOM 288 CD PRO A 19 1.126 -2.806 -6.398 1.00 1.16 C ATOM 0 HA PRO A 19 -0.951 -0.262 -6.490 1.00 1.53 H new ATOM 0 HB2 PRO A 19 -1.222 -2.003 -8.608 1.00 1.33 H new ATOM 0 HB3 PRO A 19 0.180 -0.960 -8.469 1.00 1.33 H new ATOM 0 HG2 PRO A 19 -0.089 -3.872 -7.810 1.00 1.14 H new ATOM 0 HG3 PRO A 19 1.264 -3.021 -8.529 1.00 1.14 H new ATOM 0 HD2 PRO A 19 1.188 -3.765 -5.883 1.00 1.16 H new ATOM 0 HD3 PRO A 19 2.142 -2.418 -6.472 1.00 1.16 H new ATOM 296 N PRO A 20 -3.201 -1.137 -6.242 1.00 2.33 N ATOM 297 CA PRO A 20 -4.563 -1.654 -5.912 1.00 2.83 C ATOM 298 C PRO A 20 -5.071 -2.615 -7.001 1.00 2.87 C ATOM 299 O PRO A 20 -5.665 -3.633 -6.704 1.00 3.25 O ATOM 300 CB PRO A 20 -5.429 -0.398 -5.842 1.00 3.23 C ATOM 301 CG PRO A 20 -4.722 0.604 -6.690 1.00 2.96 C ATOM 302 CD PRO A 20 -3.252 0.294 -6.591 1.00 2.48 C ATOM 0 HA PRO A 20 -4.578 -2.226 -4.984 1.00 2.83 H new ATOM 0 HB2 PRO A 20 -6.435 -0.591 -6.214 1.00 3.23 H new ATOM 0 HB3 PRO A 20 -5.531 -0.045 -4.816 1.00 3.23 H new ATOM 0 HG2 PRO A 20 -5.061 0.544 -7.724 1.00 2.96 H new ATOM 0 HG3 PRO A 20 -4.928 1.617 -6.345 1.00 2.96 H new ATOM 0 HD2 PRO A 20 -2.740 0.492 -7.533 1.00 2.48 H new ATOM 0 HD3 PRO A 20 -2.767 0.906 -5.830 1.00 2.48 H new ATOM 310 N SER A 21 -4.841 -2.301 -8.254 1.00 2.67 N ATOM 311 CA SER A 21 -5.312 -3.203 -9.357 1.00 2.98 C ATOM 312 C SER A 21 -4.429 -4.458 -9.460 1.00 2.71 C ATOM 313 O SER A 21 -4.821 -5.446 -10.051 1.00 2.96 O ATOM 314 CB SER A 21 -5.219 -2.368 -10.639 1.00 3.24 C ATOM 315 OG SER A 21 -3.899 -1.845 -10.780 1.00 2.97 O ATOM 0 H SER A 21 -4.349 -1.462 -8.561 1.00 2.67 H new ATOM 0 HA SER A 21 -6.327 -3.556 -9.177 1.00 2.98 H new ATOM 0 HB2 SER A 21 -5.471 -2.983 -11.503 1.00 3.24 H new ATOM 0 HB3 SER A 21 -5.942 -1.553 -10.606 1.00 3.24 H new ATOM 0 HG SER A 21 -3.946 -0.925 -11.114 1.00 2.97 H new ATOM 321 N LYS A 22 -3.246 -4.432 -8.890 1.00 2.29 N ATOM 322 CA LYS A 22 -2.351 -5.629 -8.955 1.00 2.07 C ATOM 323 C LYS A 22 -1.951 -6.061 -7.538 1.00 1.71 C ATOM 324 O LYS A 22 -0.818 -5.904 -7.123 1.00 1.33 O ATOM 325 CB LYS A 22 -1.129 -5.171 -9.757 1.00 1.90 C ATOM 326 CG LYS A 22 -1.448 -5.227 -11.254 1.00 2.39 C ATOM 327 CD LYS A 22 -0.495 -4.303 -12.019 1.00 2.56 C ATOM 328 CE LYS A 22 -0.847 -2.836 -11.734 1.00 2.55 C ATOM 329 NZ LYS A 22 -2.143 -2.587 -12.436 1.00 3.00 N ATOM 0 H LYS A 22 -2.864 -3.633 -8.383 1.00 2.29 H new ATOM 0 HA LYS A 22 -2.834 -6.488 -9.421 1.00 2.07 H new ATOM 0 HB2 LYS A 22 -0.853 -4.156 -9.471 1.00 1.90 H new ATOM 0 HB3 LYS A 22 -0.274 -5.809 -9.533 1.00 1.90 H new ATOM 0 HG2 LYS A 22 -1.350 -6.249 -11.619 1.00 2.39 H new ATOM 0 HG3 LYS A 22 -2.481 -4.925 -11.427 1.00 2.39 H new ATOM 0 HD2 LYS A 22 0.535 -4.503 -11.723 1.00 2.56 H new ATOM 0 HD3 LYS A 22 -0.563 -4.501 -13.089 1.00 2.56 H new ATOM 0 HE2 LYS A 22 -0.941 -2.657 -10.663 1.00 2.55 H new ATOM 0 HE3 LYS A 22 -0.068 -2.168 -12.101 1.00 2.55 H new ATOM 0 HZ1 LYS A 22 -2.061 -1.733 -13.024 1.00 3.00 H new ATOM 0 HZ2 LYS A 22 -2.373 -3.402 -13.039 1.00 3.00 H new ATOM 0 HZ3 LYS A 22 -2.898 -2.452 -11.734 1.00 3.00 H new ATOM 343 N THR A 23 -2.881 -6.605 -6.795 1.00 1.95 N ATOM 344 CA THR A 23 -2.572 -7.054 -5.397 1.00 1.77 C ATOM 345 C THR A 23 -2.476 -8.589 -5.324 1.00 1.75 C ATOM 346 O THR A 23 -2.810 -9.191 -4.319 1.00 1.78 O ATOM 347 CB THR A 23 -3.739 -6.535 -4.539 1.00 2.22 C ATOM 348 OG1 THR A 23 -3.509 -6.868 -3.174 1.00 2.23 O ATOM 349 CG2 THR A 23 -5.059 -7.165 -4.999 1.00 2.66 C ATOM 0 H THR A 23 -3.844 -6.759 -7.094 1.00 1.95 H new ATOM 0 HA THR A 23 -1.613 -6.671 -5.050 1.00 1.77 H new ATOM 0 HB THR A 23 -3.804 -5.453 -4.650 1.00 2.22 H new ATOM 0 HG1 THR A 23 -3.312 -7.825 -3.099 1.00 2.23 H new ATOM 0 HG21 THR A 23 -5.876 -6.789 -4.383 1.00 2.66 H new ATOM 0 HG22 THR A 23 -5.242 -6.906 -6.042 1.00 2.66 H new ATOM 0 HG23 THR A 23 -4.999 -8.249 -4.899 1.00 2.66 H new ATOM 357 N CYS A 24 -2.019 -9.222 -6.377 1.00 1.84 N ATOM 358 CA CYS A 24 -1.897 -10.712 -6.369 1.00 1.95 C ATOM 359 C CYS A 24 -0.540 -11.141 -6.949 1.00 1.69 C ATOM 360 O CYS A 24 -0.469 -11.810 -7.964 1.00 1.87 O ATOM 361 CB CYS A 24 -3.051 -11.209 -7.248 1.00 2.40 C ATOM 362 SG CYS A 24 -4.583 -11.228 -6.283 1.00 2.89 S ATOM 0 H CYS A 24 -1.725 -8.770 -7.243 1.00 1.84 H new ATOM 0 HA CYS A 24 -1.948 -11.126 -5.362 1.00 1.95 H new ATOM 0 HB2 CYS A 24 -3.165 -10.561 -8.117 1.00 2.40 H new ATOM 0 HB3 CYS A 24 -2.832 -12.209 -7.622 1.00 2.40 H new ATOM 0 HG CYS A 24 -4.434 -10.498 -5.218 1.00 2.89 H new ATOM 368 N LEU A 25 0.536 -10.762 -6.306 1.00 1.61 N ATOM 369 CA LEU A 25 1.894 -11.147 -6.808 1.00 1.58 C ATOM 370 C LEU A 25 2.752 -11.698 -5.657 1.00 1.44 C ATOM 371 O LEU A 25 3.929 -11.406 -5.549 1.00 1.53 O ATOM 372 CB LEU A 25 2.494 -9.855 -7.386 1.00 1.72 C ATOM 373 CG LEU A 25 2.631 -8.794 -6.288 1.00 1.74 C ATOM 374 CD1 LEU A 25 4.058 -8.245 -6.281 1.00 1.89 C ATOM 375 CD2 LEU A 25 1.650 -7.650 -6.557 1.00 1.98 C ATOM 0 H LEU A 25 0.534 -10.202 -5.454 1.00 1.61 H new ATOM 0 HA LEU A 25 1.850 -11.934 -7.561 1.00 1.58 H new ATOM 0 HB2 LEU A 25 3.470 -10.063 -7.824 1.00 1.72 H new ATOM 0 HB3 LEU A 25 1.859 -9.478 -8.188 1.00 1.72 H new ATOM 0 HG LEU A 25 2.410 -9.245 -5.321 1.00 1.74 H new ATOM 0 HD11 LEU A 25 4.154 -7.491 -5.500 1.00 1.89 H new ATOM 0 HD12 LEU A 25 4.759 -9.057 -6.089 1.00 1.89 H new ATOM 0 HD13 LEU A 25 4.280 -7.795 -7.249 1.00 1.89 H new ATOM 0 HD21 LEU A 25 1.748 -6.896 -5.776 1.00 1.98 H new ATOM 0 HD22 LEU A 25 1.872 -7.201 -7.525 1.00 1.98 H new ATOM 0 HD23 LEU A 25 0.631 -8.038 -6.562 1.00 1.98 H new ATOM 387 N LYS A 26 2.161 -12.504 -4.804 1.00 1.41 N ATOM 388 CA LYS A 26 2.906 -13.102 -3.650 1.00 1.42 C ATOM 389 C LYS A 26 3.641 -12.020 -2.840 1.00 1.49 C ATOM 390 O LYS A 26 4.831 -12.109 -2.598 1.00 1.68 O ATOM 391 CB LYS A 26 3.891 -14.091 -4.281 1.00 1.68 C ATOM 392 CG LYS A 26 4.010 -15.327 -3.386 1.00 1.86 C ATOM 393 CD LYS A 26 2.680 -16.088 -3.375 1.00 1.79 C ATOM 394 CE LYS A 26 2.895 -17.497 -2.811 1.00 2.02 C ATOM 395 NZ LYS A 26 2.820 -17.344 -1.329 1.00 1.86 N ATOM 0 H LYS A 26 1.180 -12.776 -4.861 1.00 1.41 H new ATOM 0 HA LYS A 26 2.236 -13.593 -2.945 1.00 1.42 H new ATOM 0 HB2 LYS A 26 3.548 -14.379 -5.275 1.00 1.68 H new ATOM 0 HB3 LYS A 26 4.867 -13.622 -4.404 1.00 1.68 H new ATOM 0 HG2 LYS A 26 4.808 -15.975 -3.749 1.00 1.86 H new ATOM 0 HG3 LYS A 26 4.278 -15.029 -2.372 1.00 1.86 H new ATOM 0 HD2 LYS A 26 1.948 -15.552 -2.771 1.00 1.79 H new ATOM 0 HD3 LYS A 26 2.276 -16.148 -4.386 1.00 1.79 H new ATOM 0 HE2 LYS A 26 2.133 -18.186 -3.174 1.00 2.02 H new ATOM 0 HE3 LYS A 26 3.861 -17.900 -3.116 1.00 2.02 H new ATOM 0 HZ1 LYS A 26 2.805 -18.284 -0.883 1.00 1.86 H new ATOM 0 HZ2 LYS A 26 3.649 -16.814 -0.992 1.00 1.86 H new ATOM 0 HZ3 LYS A 26 1.953 -16.828 -1.077 1.00 1.86 H new ATOM 409 N GLU A 27 2.932 -11.004 -2.412 1.00 1.50 N ATOM 410 CA GLU A 27 3.573 -9.914 -1.608 1.00 1.78 C ATOM 411 C GLU A 27 3.947 -10.412 -0.198 1.00 1.91 C ATOM 412 O GLU A 27 4.670 -9.751 0.525 1.00 2.24 O ATOM 413 CB GLU A 27 2.514 -8.811 -1.525 1.00 1.98 C ATOM 414 CG GLU A 27 2.280 -8.222 -2.921 1.00 1.93 C ATOM 415 CD GLU A 27 0.865 -8.553 -3.398 1.00 2.09 C ATOM 416 OE1 GLU A 27 0.620 -9.704 -3.720 1.00 2.73 O ATOM 417 OE2 GLU A 27 0.050 -7.647 -3.439 1.00 2.10 O ATOM 0 H GLU A 27 1.934 -10.881 -2.585 1.00 1.50 H new ATOM 0 HA GLU A 27 4.499 -9.565 -2.065 1.00 1.78 H new ATOM 0 HB2 GLU A 27 1.583 -9.215 -1.128 1.00 1.98 H new ATOM 0 HB3 GLU A 27 2.840 -8.030 -0.839 1.00 1.98 H new ATOM 0 HG2 GLU A 27 2.421 -7.141 -2.897 1.00 1.93 H new ATOM 0 HG3 GLU A 27 3.012 -8.624 -3.622 1.00 1.93 H new ATOM 424 N GLU A 28 3.463 -11.569 0.198 1.00 1.76 N ATOM 425 CA GLU A 28 3.793 -12.108 1.555 1.00 1.93 C ATOM 426 C GLU A 28 5.223 -12.685 1.571 1.00 2.09 C ATOM 427 O GLU A 28 6.043 -12.358 0.732 1.00 2.23 O ATOM 428 CB GLU A 28 2.749 -13.210 1.800 1.00 1.76 C ATOM 429 CG GLU A 28 2.949 -14.355 0.794 1.00 1.56 C ATOM 430 CD GLU A 28 1.765 -14.417 -0.177 1.00 1.45 C ATOM 431 OE1 GLU A 28 1.472 -13.406 -0.794 1.00 1.74 O ATOM 432 OE2 GLU A 28 1.180 -15.482 -0.297 1.00 1.56 O ATOM 0 H GLU A 28 2.852 -12.163 -0.363 1.00 1.76 H new ATOM 0 HA GLU A 28 3.764 -11.341 2.329 1.00 1.93 H new ATOM 0 HB2 GLU A 28 2.840 -13.589 2.818 1.00 1.76 H new ATOM 0 HB3 GLU A 28 1.744 -12.799 1.701 1.00 1.76 H new ATOM 0 HG2 GLU A 28 3.876 -14.205 0.240 1.00 1.56 H new ATOM 0 HG3 GLU A 28 3.044 -15.303 1.324 1.00 1.56 H new ATOM 439 N MET A 29 5.527 -13.541 2.517 1.00 2.18 N ATOM 440 CA MET A 29 6.899 -14.136 2.582 1.00 2.49 C ATOM 441 C MET A 29 7.048 -15.245 1.528 1.00 2.46 C ATOM 442 O MET A 29 6.986 -16.421 1.838 1.00 2.60 O ATOM 443 CB MET A 29 7.021 -14.704 4.001 1.00 2.71 C ATOM 444 CG MET A 29 8.495 -14.951 4.332 1.00 3.35 C ATOM 445 SD MET A 29 8.647 -15.478 6.057 1.00 3.75 S ATOM 446 CE MET A 29 10.252 -16.299 5.903 1.00 4.46 C ATOM 0 H MET A 29 4.885 -13.853 3.246 1.00 2.18 H new ATOM 0 HA MET A 29 7.679 -13.404 2.375 1.00 2.49 H new ATOM 0 HB2 MET A 29 6.588 -14.008 4.720 1.00 2.71 H new ATOM 0 HB3 MET A 29 6.459 -15.635 4.080 1.00 2.71 H new ATOM 0 HG2 MET A 29 8.904 -15.714 3.670 1.00 3.35 H new ATOM 0 HG3 MET A 29 9.073 -14.042 4.166 1.00 3.35 H new ATOM 0 HE1 MET A 29 10.546 -16.707 6.870 1.00 4.46 H new ATOM 0 HE2 MET A 29 10.179 -17.107 5.175 1.00 4.46 H new ATOM 0 HE3 MET A 29 10.999 -15.578 5.571 1.00 4.46 H new ATOM 456 N ALA A 30 7.242 -14.867 0.282 1.00 2.43 N ATOM 457 CA ALA A 30 7.398 -15.873 -0.825 1.00 2.56 C ATOM 458 C ALA A 30 6.124 -16.726 -0.986 1.00 2.30 C ATOM 459 O ALA A 30 6.202 -17.763 -1.628 1.00 2.52 O ATOM 460 CB ALA A 30 8.595 -16.742 -0.417 1.00 3.09 C ATOM 461 OXT ALA A 30 5.086 -16.324 -0.480 1.00 2.09 O ATOM 0 H ALA A 30 7.299 -13.894 -0.018 1.00 2.43 H new ATOM 0 HA ALA A 30 7.559 -15.389 -1.788 1.00 2.56 H new ATOM 0 HB1 ALA A 30 8.770 -17.501 -1.179 1.00 3.09 H new ATOM 0 HB2 ALA A 30 9.482 -16.116 -0.318 1.00 3.09 H new ATOM 0 HB3 ALA A 30 8.385 -17.227 0.536 1.00 3.09 H new TER 467 ALA A 30