USER MOD reduce.3.24.130724 H: found=0, std=0, add=194, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 194 hydrogens (2 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 Single : A 1 ILE N :NH3+ 139:sc= -0.022 (180deg=-0.334) USER MOD Single : A 2 LYS NZ :NH3+ 161:sc= -0.0133 (180deg=-0.488) USER MOD Single : A 3 SER OG : rot 180:sc= 0 USER MOD Single : A 6 THR OG1 : rot 26:sc= 1.14 USER MOD Single : A 15 LYS NZ :NH3+ -162:sc= -0.0427 (180deg=-0.295) USER MOD Single : A 21 LYS NZ :NH3+ 179:sc= 0 (180deg=-0.000893) USER MOD Single : A 23 LYS NZ :NH3+ -120:sc= 0.0658 (180deg=-0.292) USER MOD Single : A 24 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N ILE A 1 1.633 0.392 -0.246 1.00 14.33 N ATOM 2 CA ILE A 1 2.270 -0.138 -1.445 1.00 14.03 C ATOM 3 C ILE A 1 3.731 -0.487 -1.183 1.00 12.44 C ATOM 4 O ILE A 1 4.421 0.205 -0.433 1.00 61.14 O ATOM 5 CB ILE A 1 2.194 0.864 -2.612 1.00 70.42 C ATOM 6 CG1 ILE A 1 2.820 0.261 -3.871 1.00 60.44 C ATOM 7 CG2 ILE A 1 2.889 2.165 -2.240 1.00 33.23 C ATOM 8 CD1 ILE A 1 2.112 -0.983 -4.362 1.00 24.21 C ATOM 0 H1 ILE A 1 1.019 1.191 -0.503 1.00 14.33 H new ATOM 0 H2 ILE A 1 1.062 -0.353 0.202 1.00 14.33 H new ATOM 0 H3 ILE A 1 2.363 0.717 0.420 1.00 14.33 H new ATOM 0 HA ILE A 1 1.727 -1.043 -1.718 1.00 14.03 H new ATOM 0 HB ILE A 1 1.146 1.081 -2.817 1.00 70.42 H new ATOM 0 HG12 ILE A 1 2.814 1.009 -4.664 1.00 60.44 H new ATOM 0 HG13 ILE A 1 3.863 0.019 -3.668 1.00 60.44 H new ATOM 0 HG21 ILE A 1 2.827 2.863 -3.075 1.00 33.23 H new ATOM 0 HG22 ILE A 1 2.403 2.600 -1.367 1.00 33.23 H new ATOM 0 HG23 ILE A 1 3.936 1.966 -2.011 1.00 33.23 H new ATOM 0 HD11 ILE A 1 2.610 -1.356 -5.257 1.00 24.21 H new ATOM 0 HD12 ILE A 1 2.140 -1.748 -3.586 1.00 24.21 H new ATOM 0 HD13 ILE A 1 1.075 -0.743 -4.597 1.00 24.21 H new ATOM 20 N LYS A 2 4.197 -1.563 -1.806 1.00 25.10 N ATOM 21 CA LYS A 2 5.578 -2.003 -1.644 1.00 30.52 C ATOM 22 C LYS A 2 6.504 -1.254 -2.597 1.00 74.52 C ATOM 23 O LYS A 2 6.085 -0.819 -3.670 1.00 31.12 O ATOM 24 CB LYS A 2 5.687 -3.510 -1.889 1.00 75.13 C ATOM 25 CG LYS A 2 7.064 -4.077 -1.592 1.00 71.11 C ATOM 26 CD LYS A 2 6.985 -5.526 -1.140 1.00 50.30 C ATOM 27 CE LYS A 2 6.853 -5.631 0.372 1.00 75.35 C ATOM 28 NZ LYS A 2 5.428 -5.652 0.803 1.00 15.24 N ATOM 0 H LYS A 2 3.639 -2.147 -2.428 1.00 25.10 H new ATOM 0 HA LYS A 2 5.885 -1.784 -0.621 1.00 30.52 H new ATOM 0 HB2 LYS A 2 4.951 -4.024 -1.271 1.00 75.13 H new ATOM 0 HB3 LYS A 2 5.433 -3.720 -2.928 1.00 75.13 H new ATOM 0 HG2 LYS A 2 7.687 -4.006 -2.483 1.00 71.11 H new ATOM 0 HG3 LYS A 2 7.545 -3.479 -0.818 1.00 71.11 H new ATOM 0 HD2 LYS A 2 6.132 -6.011 -1.615 1.00 50.30 H new ATOM 0 HD3 LYS A 2 7.878 -6.059 -1.466 1.00 50.30 H new ATOM 0 HE2 LYS A 2 7.351 -6.537 0.718 1.00 75.35 H new ATOM 0 HE3 LYS A 2 7.362 -4.789 0.841 1.00 75.35 H new ATOM 0 HZ1 LYS A 2 5.362 -6.039 1.766 1.00 15.24 H new ATOM 0 HZ2 LYS A 2 5.048 -4.684 0.792 1.00 15.24 H new ATOM 0 HZ3 LYS A 2 4.877 -6.248 0.152 1.00 15.24 H new ATOM 42 N SER A 3 7.764 -1.109 -2.200 1.00 34.35 N ATOM 43 CA SER A 3 8.748 -0.411 -3.018 1.00 12.10 C ATOM 44 C SER A 3 9.731 -1.395 -3.643 1.00 64.41 C ATOM 45 O SER A 3 10.370 -2.182 -2.943 1.00 71.24 O ATOM 46 CB SER A 3 9.504 0.618 -2.176 1.00 4.30 C ATOM 47 OG SER A 3 10.736 0.967 -2.783 1.00 44.41 O ATOM 0 H SER A 3 8.127 -1.466 -1.316 1.00 34.35 H new ATOM 0 HA SER A 3 8.218 0.104 -3.819 1.00 12.10 H new ATOM 0 HB2 SER A 3 8.891 1.511 -2.050 1.00 4.30 H new ATOM 0 HB3 SER A 3 9.687 0.214 -1.180 1.00 4.30 H new ATOM 0 HG SER A 3 11.200 1.627 -2.226 1.00 44.41 H new ATOM 53 N CYS A 4 9.848 -1.346 -4.966 1.00 3.31 N ATOM 54 CA CYS A 4 10.753 -2.232 -5.688 1.00 32.21 C ATOM 55 C CYS A 4 11.665 -1.438 -6.618 1.00 60.04 C ATOM 56 O CYS A 4 11.242 -0.458 -7.231 1.00 35.33 O ATOM 57 CB CYS A 4 9.957 -3.262 -6.493 1.00 0.25 C ATOM 58 SG CYS A 4 8.797 -4.250 -5.494 1.00 63.43 S ATOM 0 H CYS A 4 9.327 -0.701 -5.560 1.00 3.31 H new ATOM 0 HA CYS A 4 11.373 -2.752 -4.957 1.00 32.21 H new ATOM 0 HB2 CYS A 4 9.399 -2.745 -7.273 1.00 0.25 H new ATOM 0 HB3 CYS A 4 10.654 -3.935 -6.992 1.00 0.25 H new ATOM 63 N GLU A 5 12.919 -1.869 -6.719 1.00 14.12 N ATOM 64 CA GLU A 5 13.890 -1.198 -7.574 1.00 43.50 C ATOM 65 C GLU A 5 14.967 -2.172 -8.043 1.00 50.22 C ATOM 66 O GLU A 5 15.132 -3.253 -7.477 1.00 45.10 O ATOM 67 CB GLU A 5 14.536 -0.027 -6.829 1.00 74.03 C ATOM 68 CG GLU A 5 15.541 -0.457 -5.775 1.00 4.04 C ATOM 69 CD GLU A 5 15.850 0.645 -4.779 1.00 70.43 C ATOM 70 OE1 GLU A 5 16.231 1.750 -5.216 1.00 51.45 O ATOM 71 OE2 GLU A 5 15.710 0.400 -3.563 1.00 11.25 O ATOM 0 H GLU A 5 13.285 -2.679 -6.219 1.00 14.12 H new ATOM 0 HA GLU A 5 13.363 -0.817 -8.449 1.00 43.50 H new ATOM 0 HB2 GLU A 5 15.033 0.621 -7.550 1.00 74.03 H new ATOM 0 HB3 GLU A 5 13.755 0.566 -6.353 1.00 74.03 H new ATOM 0 HG2 GLU A 5 15.154 -1.325 -5.242 1.00 4.04 H new ATOM 0 HG3 GLU A 5 16.464 -0.769 -6.264 1.00 4.04 H new ATOM 78 N THR A 6 15.698 -1.781 -9.083 1.00 74.51 N ATOM 79 CA THR A 6 16.757 -2.619 -9.630 1.00 60.44 C ATOM 80 C THR A 6 18.128 -1.997 -9.393 1.00 42.03 C ATOM 81 O THR A 6 18.258 -0.777 -9.289 1.00 73.10 O ATOM 82 CB THR A 6 16.566 -2.852 -11.141 1.00 54.21 C ATOM 83 OG1 THR A 6 17.481 -3.851 -11.603 1.00 22.11 O ATOM 84 CG2 THR A 6 16.780 -1.562 -11.918 1.00 42.15 C ATOM 0 H THR A 6 15.575 -0.889 -9.563 1.00 74.51 H new ATOM 0 HA THR A 6 16.701 -3.577 -9.112 1.00 60.44 H new ATOM 0 HB THR A 6 15.544 -3.193 -11.307 1.00 54.21 H new ATOM 0 HG1 THR A 6 17.723 -4.442 -10.859 1.00 22.11 H new ATOM 0 HG21 THR A 6 16.640 -1.751 -12.982 1.00 42.15 H new ATOM 0 HG22 THR A 6 16.062 -0.813 -11.585 1.00 42.15 H new ATOM 0 HG23 THR A 6 17.792 -1.196 -11.744 1.00 42.15 H new ATOM 92 N PHE A 7 19.150 -2.842 -9.310 1.00 21.43 N ATOM 93 CA PHE A 7 20.513 -2.375 -9.085 1.00 12.55 C ATOM 94 C PHE A 7 21.482 -3.033 -10.062 1.00 3.31 C ATOM 95 O PHE A 7 21.145 -4.018 -10.718 1.00 73.33 O ATOM 96 CB PHE A 7 20.944 -2.667 -7.646 1.00 20.31 C ATOM 97 CG PHE A 7 20.570 -4.044 -7.176 1.00 55.03 C ATOM 98 CD1 PHE A 7 21.337 -5.143 -7.528 1.00 52.11 C ATOM 99 CD2 PHE A 7 19.451 -4.239 -6.383 1.00 32.24 C ATOM 100 CE1 PHE A 7 20.994 -6.411 -7.098 1.00 12.31 C ATOM 101 CE2 PHE A 7 19.103 -5.505 -5.949 1.00 41.30 C ATOM 102 CZ PHE A 7 19.876 -6.592 -6.306 1.00 44.34 C ATOM 0 H PHE A 7 19.060 -3.854 -9.395 1.00 21.43 H new ATOM 0 HA PHE A 7 20.533 -1.298 -9.251 1.00 12.55 H new ATOM 0 HB2 PHE A 7 22.024 -2.546 -7.567 1.00 20.31 H new ATOM 0 HB3 PHE A 7 20.491 -1.930 -6.983 1.00 20.31 H new ATOM 0 HD1 PHE A 7 22.213 -5.007 -8.145 1.00 52.11 H new ATOM 0 HD2 PHE A 7 18.843 -3.392 -6.100 1.00 32.24 H new ATOM 0 HE1 PHE A 7 21.599 -7.260 -7.381 1.00 12.31 H new ATOM 0 HE2 PHE A 7 18.228 -5.643 -5.332 1.00 41.30 H new ATOM 0 HZ PHE A 7 19.607 -7.582 -5.967 1.00 44.34 H new ATOM 112 N ILE A 8 22.687 -2.480 -10.153 1.00 62.20 N ATOM 113 CA ILE A 8 23.706 -3.013 -11.049 1.00 73.23 C ATOM 114 C ILE A 8 24.725 -3.852 -10.286 1.00 2.20 C ATOM 115 O ILE A 8 25.390 -3.362 -9.373 1.00 13.51 O ATOM 116 CB ILE A 8 24.442 -1.887 -11.798 1.00 51.22 C ATOM 117 CG1 ILE A 8 23.437 -0.898 -12.393 1.00 73.52 C ATOM 118 CG2 ILE A 8 25.330 -2.468 -12.888 1.00 42.21 C ATOM 119 CD1 ILE A 8 22.463 -1.535 -13.360 1.00 62.31 C ATOM 0 H ILE A 8 22.981 -1.663 -9.617 1.00 62.20 H new ATOM 0 HA ILE A 8 23.190 -3.643 -11.774 1.00 73.23 H new ATOM 0 HB ILE A 8 25.073 -1.352 -11.089 1.00 51.22 H new ATOM 0 HG12 ILE A 8 22.878 -0.429 -11.583 1.00 73.52 H new ATOM 0 HG13 ILE A 8 23.980 -0.105 -12.907 1.00 73.52 H new ATOM 0 HG21 ILE A 8 25.843 -1.660 -13.408 1.00 42.21 H new ATOM 0 HG22 ILE A 8 26.066 -3.136 -12.440 1.00 42.21 H new ATOM 0 HG23 ILE A 8 24.718 -3.025 -13.597 1.00 42.21 H new ATOM 0 HD11 ILE A 8 21.781 -0.776 -13.742 1.00 62.31 H new ATOM 0 HD12 ILE A 8 23.012 -1.980 -14.190 1.00 62.31 H new ATOM 0 HD13 ILE A 8 21.893 -2.309 -12.846 1.00 62.31 H new ATOM 131 N VAL A 9 24.845 -5.120 -10.667 1.00 42.55 N ATOM 132 CA VAL A 9 25.786 -6.027 -10.021 1.00 42.43 C ATOM 133 C VAL A 9 26.479 -6.920 -11.044 1.00 51.12 C ATOM 134 O VAL A 9 26.010 -7.068 -12.172 1.00 63.23 O ATOM 135 CB VAL A 9 25.084 -6.912 -8.975 1.00 12.01 C ATOM 136 CG1 VAL A 9 24.562 -6.066 -7.823 1.00 72.24 C ATOM 137 CG2 VAL A 9 23.956 -7.705 -9.619 1.00 4.32 C ATOM 0 H VAL A 9 24.302 -5.542 -11.420 1.00 42.55 H new ATOM 0 HA VAL A 9 26.530 -5.407 -9.521 1.00 42.43 H new ATOM 0 HB VAL A 9 25.812 -7.618 -8.575 1.00 12.01 H new ATOM 0 HG11 VAL A 9 24.069 -6.709 -7.094 1.00 72.24 H new ATOM 0 HG12 VAL A 9 25.394 -5.548 -7.346 1.00 72.24 H new ATOM 0 HG13 VAL A 9 23.849 -5.335 -8.203 1.00 72.24 H new ATOM 0 HG21 VAL A 9 23.471 -8.325 -8.865 1.00 4.32 H new ATOM 0 HG22 VAL A 9 23.227 -7.018 -10.048 1.00 4.32 H new ATOM 0 HG23 VAL A 9 24.361 -8.341 -10.406 1.00 4.32 H new ATOM 147 N ALA A 10 27.598 -7.514 -10.642 1.00 13.24 N ATOM 148 CA ALA A 10 28.354 -8.395 -11.522 1.00 62.13 C ATOM 149 C ALA A 10 27.769 -9.803 -11.524 1.00 62.32 C ATOM 150 O ALA A 10 28.173 -10.655 -10.732 1.00 35.40 O ATOM 151 CB ALA A 10 29.817 -8.430 -11.105 1.00 11.34 C ATOM 0 H ALA A 10 28.001 -7.401 -9.712 1.00 13.24 H new ATOM 0 HA ALA A 10 28.286 -8.000 -12.536 1.00 62.13 H new ATOM 0 HB1 ALA A 10 30.370 -9.092 -11.771 1.00 11.34 H new ATOM 0 HB2 ALA A 10 30.236 -7.425 -11.163 1.00 11.34 H new ATOM 0 HB3 ALA A 10 29.895 -8.797 -10.082 1.00 11.34 H new ATOM 157 N CYS A 11 26.816 -10.042 -12.419 1.00 12.34 N ATOM 158 CA CYS A 11 26.174 -11.346 -12.523 1.00 73.33 C ATOM 159 C CYS A 11 27.138 -12.383 -13.092 1.00 61.11 C ATOM 160 O CYS A 11 27.017 -13.576 -12.815 1.00 23.54 O ATOM 161 CB CYS A 11 24.927 -11.255 -13.406 1.00 21.14 C ATOM 162 SG CYS A 11 23.369 -11.093 -12.476 1.00 74.52 S ATOM 0 H CYS A 11 26.471 -9.349 -13.083 1.00 12.34 H new ATOM 0 HA CYS A 11 25.880 -11.659 -11.521 1.00 73.33 H new ATOM 0 HB2 CYS A 11 25.030 -10.400 -14.074 1.00 21.14 H new ATOM 0 HB3 CYS A 11 24.873 -12.145 -14.033 1.00 21.14 H new ATOM 167 N ASP A 12 28.095 -11.919 -13.889 1.00 15.14 N ATOM 168 CA ASP A 12 29.081 -12.805 -14.496 1.00 11.23 C ATOM 169 C ASP A 12 30.480 -12.501 -13.970 1.00 24.41 C ATOM 170 O ASP A 12 31.475 -12.987 -14.507 1.00 21.23 O ATOM 171 CB ASP A 12 29.054 -12.666 -16.019 1.00 34.04 C ATOM 172 CG ASP A 12 28.248 -13.763 -16.686 1.00 33.33 C ATOM 173 OD1 ASP A 12 28.529 -14.950 -16.421 1.00 24.44 O ATOM 174 OD2 ASP A 12 27.336 -13.435 -17.474 1.00 12.15 O ATOM 0 H ASP A 12 28.208 -10.934 -14.129 1.00 15.14 H new ATOM 0 HA ASP A 12 28.826 -13.830 -14.228 1.00 11.23 H new ATOM 0 HB2 ASP A 12 28.633 -11.697 -16.285 1.00 34.04 H new ATOM 0 HB3 ASP A 12 30.075 -12.686 -16.401 1.00 34.04 H new ATOM 179 N GLY A 13 30.549 -11.693 -12.916 1.00 62.32 N ATOM 180 CA GLY A 13 31.831 -11.338 -12.336 1.00 41.13 C ATOM 181 C GLY A 13 32.438 -10.107 -12.981 1.00 31.42 C ATOM 182 O GLY A 13 33.394 -9.533 -12.461 1.00 73.10 O ATOM 0 H GLY A 13 29.740 -11.278 -12.454 1.00 62.32 H new ATOM 0 HA2 GLY A 13 31.706 -11.161 -11.268 1.00 41.13 H new ATOM 0 HA3 GLY A 13 32.519 -12.177 -12.442 1.00 41.13 H new ATOM 186 N GLY A 14 31.882 -9.702 -14.119 1.00 11.24 N ATOM 187 CA GLY A 14 32.389 -8.535 -14.817 1.00 73.12 C ATOM 188 C GLY A 14 31.438 -8.044 -15.891 1.00 11.24 C ATOM 189 O GLY A 14 31.858 -7.419 -16.865 1.00 1.34 O ATOM 0 H GLY A 14 31.090 -10.161 -14.570 1.00 11.24 H new ATOM 0 HA2 GLY A 14 32.566 -7.734 -14.099 1.00 73.12 H new ATOM 0 HA3 GLY A 14 33.351 -8.776 -15.270 1.00 73.12 H new ATOM 193 N LYS A 15 30.152 -8.328 -15.715 1.00 12.33 N ATOM 194 CA LYS A 15 29.137 -7.911 -16.676 1.00 24.33 C ATOM 195 C LYS A 15 28.126 -6.971 -16.027 1.00 24.43 C ATOM 196 O LYS A 15 28.263 -6.609 -14.859 1.00 34.14 O ATOM 197 CB LYS A 15 28.418 -9.133 -17.250 1.00 73.44 C ATOM 198 CG LYS A 15 29.282 -9.967 -18.180 1.00 43.14 C ATOM 199 CD LYS A 15 29.271 -9.415 -19.596 1.00 61.01 C ATOM 200 CE LYS A 15 27.962 -9.726 -20.305 1.00 62.54 C ATOM 201 NZ LYS A 15 27.805 -11.184 -20.565 1.00 64.44 N ATOM 0 H LYS A 15 29.788 -8.846 -14.915 1.00 12.33 H new ATOM 0 HA LYS A 15 29.635 -7.377 -17.485 1.00 24.33 H new ATOM 0 HB2 LYS A 15 28.073 -9.760 -16.428 1.00 73.44 H new ATOM 0 HB3 LYS A 15 27.532 -8.802 -17.791 1.00 73.44 H new ATOM 0 HG2 LYS A 15 30.305 -9.989 -17.805 1.00 43.14 H new ATOM 0 HG3 LYS A 15 28.923 -10.996 -18.187 1.00 43.14 H new ATOM 0 HD2 LYS A 15 29.424 -8.336 -19.568 1.00 61.01 H new ATOM 0 HD3 LYS A 15 30.101 -9.840 -20.160 1.00 61.01 H new ATOM 0 HE2 LYS A 15 27.128 -9.373 -19.699 1.00 62.54 H new ATOM 0 HE3 LYS A 15 27.922 -9.182 -21.249 1.00 62.54 H new ATOM 0 HZ1 LYS A 15 27.081 -11.330 -21.297 1.00 64.44 H new ATOM 0 HZ2 LYS A 15 28.711 -11.578 -20.891 1.00 64.44 H new ATOM 0 HZ3 LYS A 15 27.514 -11.663 -19.689 1.00 64.44 H new ATOM 215 N ALA A 16 27.112 -6.581 -16.792 1.00 30.44 N ATOM 216 CA ALA A 16 26.076 -5.687 -16.290 1.00 5.14 C ATOM 217 C ALA A 16 24.766 -6.434 -16.066 1.00 23.41 C ATOM 218 O ALA A 16 24.180 -6.975 -17.004 1.00 51.32 O ATOM 219 CB ALA A 16 25.867 -4.528 -17.253 1.00 64.22 C ATOM 0 H ALA A 16 26.986 -6.870 -17.762 1.00 30.44 H new ATOM 0 HA ALA A 16 26.407 -5.292 -15.329 1.00 5.14 H new ATOM 0 HB1 ALA A 16 25.091 -3.868 -16.865 1.00 64.22 H new ATOM 0 HB2 ALA A 16 26.798 -3.970 -17.358 1.00 64.22 H new ATOM 0 HB3 ALA A 16 25.563 -4.914 -18.226 1.00 64.22 H new ATOM 225 N CYS A 17 24.312 -6.463 -14.817 1.00 43.54 N ATOM 226 CA CYS A 17 23.072 -7.145 -14.469 1.00 52.15 C ATOM 227 C CYS A 17 22.053 -6.163 -13.898 1.00 73.22 C ATOM 228 O CYS A 17 22.418 -5.133 -13.332 1.00 51.55 O ATOM 229 CB CYS A 17 23.345 -8.260 -13.458 1.00 10.31 C ATOM 230 SG CYS A 17 22.313 -9.743 -13.689 1.00 52.12 S ATOM 0 H CYS A 17 24.785 -6.021 -14.029 1.00 43.54 H new ATOM 0 HA CYS A 17 22.659 -7.582 -15.378 1.00 52.15 H new ATOM 0 HB2 CYS A 17 24.394 -8.547 -13.524 1.00 10.31 H new ATOM 0 HB3 CYS A 17 23.184 -7.871 -12.452 1.00 10.31 H new ATOM 235 N ARG A 18 20.774 -6.491 -14.050 1.00 71.14 N ATOM 236 CA ARG A 18 19.702 -5.639 -13.551 1.00 11.51 C ATOM 237 C ARG A 18 18.807 -6.403 -12.580 1.00 1.14 C ATOM 238 O ARG A 18 17.620 -6.598 -12.838 1.00 30.34 O ATOM 239 CB ARG A 18 18.867 -5.099 -14.714 1.00 33.15 C ATOM 240 CG ARG A 18 19.491 -3.898 -15.406 1.00 35.31 C ATOM 241 CD ARG A 18 19.332 -2.633 -14.577 1.00 73.05 C ATOM 242 NE ARG A 18 19.413 -1.428 -15.398 1.00 42.31 N ATOM 243 CZ ARG A 18 19.398 -0.197 -14.899 1.00 42.43 C ATOM 244 NH1 ARG A 18 19.306 -0.009 -13.590 1.00 33.40 N ATOM 245 NH2 ARG A 18 19.476 0.850 -15.711 1.00 4.32 N ATOM 0 H ARG A 18 20.455 -7.341 -14.515 1.00 71.14 H new ATOM 0 HA ARG A 18 20.155 -4.803 -13.019 1.00 11.51 H new ATOM 0 HB2 ARG A 18 18.721 -5.894 -15.445 1.00 33.15 H new ATOM 0 HB3 ARG A 18 17.880 -4.822 -14.344 1.00 33.15 H new ATOM 0 HG2 ARG A 18 20.550 -4.088 -15.583 1.00 35.31 H new ATOM 0 HG3 ARG A 18 19.025 -3.756 -16.381 1.00 35.31 H new ATOM 0 HD2 ARG A 18 18.372 -2.656 -14.060 1.00 73.05 H new ATOM 0 HD3 ARG A 18 20.106 -2.602 -13.810 1.00 73.05 H new ATOM 0 HE ARG A 18 19.485 -1.538 -16.410 1.00 42.31 H new ATOM 0 HH11 ARG A 18 19.246 -0.811 -12.963 1.00 33.40 H new ATOM 0 HH12 ARG A 18 19.295 0.938 -13.210 1.00 33.40 H new ATOM 0 HH21 ARG A 18 19.547 0.710 -16.719 1.00 4.32 H new ATOM 0 HH22 ARG A 18 19.464 1.795 -15.327 1.00 4.32 H new ATOM 259 N GLU A 19 19.386 -6.833 -11.463 1.00 2.12 N ATOM 260 CA GLU A 19 18.641 -7.577 -10.454 1.00 52.03 C ATOM 261 C GLU A 19 17.589 -6.692 -9.792 1.00 55.04 C ATOM 262 O GLU A 19 17.856 -5.540 -9.449 1.00 62.34 O ATOM 263 CB GLU A 19 19.592 -8.136 -9.395 1.00 22.54 C ATOM 264 CG GLU A 19 19.968 -9.591 -9.621 1.00 61.12 C ATOM 265 CD GLU A 19 18.757 -10.496 -9.735 1.00 15.11 C ATOM 266 OE1 GLU A 19 17.810 -10.324 -8.938 1.00 63.35 O ATOM 267 OE2 GLU A 19 18.755 -11.376 -10.621 1.00 40.34 O ATOM 0 H GLU A 19 20.368 -6.679 -11.234 1.00 2.12 H new ATOM 0 HA GLU A 19 18.135 -8.405 -10.950 1.00 52.03 H new ATOM 0 HB2 GLU A 19 20.500 -7.533 -9.380 1.00 22.54 H new ATOM 0 HB3 GLU A 19 19.128 -8.038 -8.414 1.00 22.54 H new ATOM 0 HG2 GLU A 19 20.564 -9.671 -10.530 1.00 61.12 H new ATOM 0 HG3 GLU A 19 20.596 -9.932 -8.798 1.00 61.12 H new ATOM 274 N VAL A 20 16.390 -7.239 -9.617 1.00 14.44 N ATOM 275 CA VAL A 20 15.296 -6.500 -8.996 1.00 24.32 C ATOM 276 C VAL A 20 15.070 -6.958 -7.559 1.00 61.13 C ATOM 277 O VAL A 20 15.318 -8.115 -7.218 1.00 4.42 O ATOM 278 CB VAL A 20 13.986 -6.666 -9.788 1.00 40.02 C ATOM 279 CG1 VAL A 20 12.912 -5.737 -9.244 1.00 34.02 C ATOM 280 CG2 VAL A 20 14.223 -6.410 -11.269 1.00 23.21 C ATOM 0 H VAL A 20 16.151 -8.191 -9.896 1.00 14.44 H new ATOM 0 HA VAL A 20 15.582 -5.448 -8.999 1.00 24.32 H new ATOM 0 HB VAL A 20 13.639 -7.692 -9.671 1.00 40.02 H new ATOM 0 HG11 VAL A 20 11.994 -5.868 -9.816 1.00 34.02 H new ATOM 0 HG12 VAL A 20 12.724 -5.972 -8.196 1.00 34.02 H new ATOM 0 HG13 VAL A 20 13.248 -4.703 -9.329 1.00 34.02 H new ATOM 0 HG21 VAL A 20 13.287 -6.532 -11.814 1.00 23.21 H new ATOM 0 HG22 VAL A 20 14.594 -5.395 -11.408 1.00 23.21 H new ATOM 0 HG23 VAL A 20 14.958 -7.120 -11.648 1.00 23.21 H new ATOM 290 N LYS A 21 14.596 -6.043 -6.720 1.00 65.13 N ATOM 291 CA LYS A 21 14.334 -6.352 -5.320 1.00 0.54 C ATOM 292 C LYS A 21 13.105 -5.600 -4.818 1.00 5.52 C ATOM 293 O LYS A 21 12.694 -4.600 -5.407 1.00 15.43 O ATOM 294 CB LYS A 21 15.550 -5.995 -4.461 1.00 55.50 C ATOM 295 CG LYS A 21 15.855 -4.507 -4.427 1.00 54.04 C ATOM 296 CD LYS A 21 16.779 -4.153 -3.274 1.00 60.34 C ATOM 297 CE LYS A 21 16.903 -2.647 -3.101 1.00 63.35 C ATOM 298 NZ LYS A 21 17.830 -2.049 -4.102 1.00 0.32 N ATOM 0 H LYS A 21 14.385 -5.081 -6.986 1.00 65.13 H new ATOM 0 HA LYS A 21 14.142 -7.422 -5.240 1.00 0.54 H new ATOM 0 HB2 LYS A 21 15.381 -6.346 -3.443 1.00 55.50 H new ATOM 0 HB3 LYS A 21 16.422 -6.527 -4.841 1.00 55.50 H new ATOM 0 HG2 LYS A 21 16.315 -4.208 -5.368 1.00 54.04 H new ATOM 0 HG3 LYS A 21 14.925 -3.946 -4.334 1.00 54.04 H new ATOM 0 HD2 LYS A 21 16.400 -4.596 -2.353 1.00 60.34 H new ATOM 0 HD3 LYS A 21 17.765 -4.582 -3.452 1.00 60.34 H new ATOM 0 HE2 LYS A 21 15.919 -2.188 -3.197 1.00 63.35 H new ATOM 0 HE3 LYS A 21 17.261 -2.425 -2.096 1.00 63.35 H new ATOM 0 HZ1 LYS A 21 17.875 -1.019 -3.962 1.00 0.32 H new ATOM 0 HZ2 LYS A 21 18.779 -2.456 -3.983 1.00 0.32 H new ATOM 0 HZ3 LYS A 21 17.484 -2.253 -5.061 1.00 0.32 H new ATOM 312 N CYS A 22 12.525 -6.086 -3.726 1.00 52.20 N ATOM 313 CA CYS A 22 11.344 -5.460 -3.144 1.00 10.41 C ATOM 314 C CYS A 22 11.473 -5.361 -1.626 1.00 73.35 C ATOM 315 O CYS A 22 11.941 -6.292 -0.970 1.00 14.20 O ATOM 316 CB CYS A 22 10.088 -6.252 -3.510 1.00 33.52 C ATOM 317 SG CYS A 22 9.577 -6.076 -5.250 1.00 4.34 S ATOM 0 H CYS A 22 12.854 -6.912 -3.226 1.00 52.20 H new ATOM 0 HA CYS A 22 11.260 -4.452 -3.550 1.00 10.41 H new ATOM 0 HB2 CYS A 22 10.263 -7.307 -3.299 1.00 33.52 H new ATOM 0 HB3 CYS A 22 9.268 -5.930 -2.868 1.00 33.52 H new ATOM 322 N LYS A 23 11.054 -4.227 -1.075 1.00 72.21 N ATOM 323 CA LYS A 23 11.120 -4.006 0.365 1.00 52.25 C ATOM 324 C LYS A 23 9.863 -3.300 0.865 1.00 62.53 C ATOM 325 O LYS A 23 9.310 -2.436 0.183 1.00 22.43 O ATOM 326 CB LYS A 23 12.357 -3.177 0.718 1.00 62.44 C ATOM 327 CG LYS A 23 12.232 -1.710 0.348 1.00 45.45 C ATOM 328 CD LYS A 23 13.542 -0.968 0.558 1.00 61.34 C ATOM 329 CE LYS A 23 14.616 -1.450 -0.406 1.00 51.31 C ATOM 330 NZ LYS A 23 15.795 -0.540 -0.422 1.00 21.41 N ATOM 0 H LYS A 23 10.665 -3.446 -1.604 1.00 72.21 H new ATOM 0 HA LYS A 23 11.189 -4.978 0.854 1.00 52.25 H new ATOM 0 HB2 LYS A 23 12.545 -3.258 1.789 1.00 62.44 H new ATOM 0 HB3 LYS A 23 13.224 -3.599 0.209 1.00 62.44 H new ATOM 0 HG2 LYS A 23 11.926 -1.622 -0.694 1.00 45.45 H new ATOM 0 HG3 LYS A 23 11.450 -1.247 0.950 1.00 45.45 H new ATOM 0 HD2 LYS A 23 13.382 0.101 0.421 1.00 61.34 H new ATOM 0 HD3 LYS A 23 13.882 -1.110 1.584 1.00 61.34 H new ATOM 0 HE2 LYS A 23 14.935 -2.453 -0.122 1.00 51.31 H new ATOM 0 HE3 LYS A 23 14.198 -1.520 -1.410 1.00 51.31 H new ATOM 0 HZ1 LYS A 23 15.930 -0.163 -1.382 1.00 21.41 H new ATOM 0 HZ2 LYS A 23 15.635 0.247 0.239 1.00 21.41 H new ATOM 0 HZ3 LYS A 23 16.644 -1.067 -0.134 1.00 21.41 H new ATOM 344 N THR A 24 9.417 -3.673 2.060 1.00 31.13 N ATOM 345 CA THR A 24 8.226 -3.076 2.652 1.00 61.23 C ATOM 346 C THR A 24 8.478 -1.626 3.050 1.00 31.52 C ATOM 347 O THR A 24 9.611 -1.240 3.339 1.00 31.32 O ATOM 348 CB THR A 24 7.759 -3.864 3.891 1.00 41.55 C ATOM 349 OG1 THR A 24 7.751 -5.267 3.605 1.00 44.31 O ATOM 350 CG2 THR A 24 6.369 -3.421 4.321 1.00 52.24 C ATOM 0 H THR A 24 9.863 -4.386 2.637 1.00 31.13 H new ATOM 0 HA THR A 24 7.444 -3.111 1.893 1.00 61.23 H new ATOM 0 HB THR A 24 8.455 -3.664 4.705 1.00 41.55 H new ATOM 0 HG1 THR A 24 7.455 -5.761 4.398 1.00 44.31 H new ATOM 0 HG21 THR A 24 6.060 -3.991 5.197 1.00 52.24 H new ATOM 0 HG22 THR A 24 6.385 -2.359 4.566 1.00 52.24 H new ATOM 0 HG23 THR A 24 5.664 -3.595 3.508 1.00 52.24 H new ATOM 358 N ILE A 25 7.415 -0.829 3.064 1.00 5.34 N ATOM 359 CA ILE A 25 7.522 0.578 3.430 1.00 42.44 C ATOM 360 C ILE A 25 6.745 0.875 4.708 1.00 63.02 C ATOM 361 O ILE A 25 7.012 1.862 5.393 1.00 75.01 O ATOM 362 CB ILE A 25 7.005 1.493 2.304 1.00 53.12 C ATOM 363 CG1 ILE A 25 7.748 1.202 0.999 1.00 43.55 C ATOM 364 CG2 ILE A 25 7.162 2.955 2.695 1.00 74.01 C ATOM 365 CD1 ILE A 25 7.115 1.848 -0.214 1.00 61.12 C ATOM 0 H ILE A 25 6.471 -1.133 2.826 1.00 5.34 H new ATOM 0 HA ILE A 25 8.580 0.781 3.596 1.00 42.44 H new ATOM 0 HB ILE A 25 5.945 1.291 2.149 1.00 53.12 H new ATOM 0 HG12 ILE A 25 8.777 1.550 1.091 1.00 43.55 H new ATOM 0 HG13 ILE A 25 7.789 0.124 0.846 1.00 43.55 H new ATOM 0 HG21 ILE A 25 6.792 3.589 1.889 1.00 74.01 H new ATOM 0 HG22 ILE A 25 6.591 3.152 3.603 1.00 74.01 H new ATOM 0 HG23 ILE A 25 8.215 3.173 2.874 1.00 74.01 H new ATOM 0 HD11 ILE A 25 7.695 1.599 -1.103 1.00 61.12 H new ATOM 0 HD12 ILE A 25 6.095 1.481 -0.331 1.00 61.12 H new ATOM 0 HD13 ILE A 25 7.099 2.930 -0.083 1.00 61.12 H new HETATM 377 N NH2 A 26 5.785 0.012 5.024 1.00 53.55 N TER 380 NH2 A 26