USER MOD reduce.3.24.130724 H: found=0, std=0, add=213, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 215 hydrogens (0 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 SER N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 1 SER OG : rot 180:sc= 0 USER MOD Single : A 2 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 3 TYR OH : rot 180:sc= 0 USER MOD Single : A 5 TYR OH : rot 180:sc= 0 USER MOD Single : A 6 THR OG1 : rot 180:sc= 0 USER MOD Single : A 9 SER OG : rot -40:sc= 0.0423 USER MOD Single : A 10 TYR OH : rot 180:sc= 0 USER MOD Single : A 11 THR OG1 : rot 180:sc= 0 USER MOD Single : A 19 THR OG1 : rot -81:sc= 0.0411 USER MOD Single : A 21 LYS NZ :NH3+ -137:sc=-0.00142 (180deg=-1.82!) USER MOD Single : A 25 THR OG1 : rot 37:sc= 0.385 USER MOD ----------------------------------------------------------------- ATOM 1 N SER A 1 25.340 9.846 -18.316 1.00 0.00 N ATOM 2 CA SER A 1 25.864 10.919 -17.451 1.00 0.00 C ATOM 3 C SER A 1 27.258 11.349 -17.957 1.00 0.00 C ATOM 4 O SER A 1 28.138 10.497 -18.135 1.00 0.00 O ATOM 5 CB SER A 1 25.953 10.417 -16.005 1.00 0.00 C ATOM 6 OG SER A 1 24.660 10.090 -15.512 1.00 0.00 O ATOM 0 H1 SER A 1 24.401 9.554 -17.977 1.00 0.00 H new ATOM 0 H2 SER A 1 25.263 10.194 -19.293 1.00 0.00 H new ATOM 0 H3 SER A 1 25.986 9.031 -18.289 1.00 0.00 H new ATOM 0 HA SER A 1 25.194 11.778 -17.483 1.00 0.00 H new ATOM 0 HB2 SER A 1 26.600 9.541 -15.957 1.00 0.00 H new ATOM 0 HB3 SER A 1 26.406 11.182 -15.375 1.00 0.00 H new ATOM 0 HG SER A 1 24.733 9.770 -14.589 1.00 0.00 H new ATOM 14 N LYS A 2 27.434 12.670 -18.167 1.00 0.00 N ATOM 15 CA LYS A 2 28.725 13.275 -18.620 1.00 0.00 C ATOM 16 C LYS A 2 28.786 14.682 -17.975 1.00 0.00 C ATOM 17 O LYS A 2 27.865 15.484 -18.172 1.00 0.00 O ATOM 18 CB LYS A 2 28.886 13.431 -20.160 1.00 0.00 C ATOM 19 CG LYS A 2 28.961 12.128 -20.990 1.00 0.00 C ATOM 20 CD LYS A 2 29.148 12.345 -22.510 1.00 0.00 C ATOM 21 CE LYS A 2 29.229 11.063 -23.366 1.00 0.00 C ATOM 22 NZ LYS A 2 27.916 10.447 -23.652 1.00 0.00 N ATOM 0 H LYS A 2 26.691 13.356 -18.030 1.00 0.00 H new ATOM 0 HA LYS A 2 29.528 12.602 -18.319 1.00 0.00 H new ATOM 0 HB2 LYS A 2 28.048 14.022 -20.531 1.00 0.00 H new ATOM 0 HB3 LYS A 2 29.792 14.007 -20.350 1.00 0.00 H new ATOM 0 HG2 LYS A 2 29.787 11.522 -20.618 1.00 0.00 H new ATOM 0 HG3 LYS A 2 28.048 11.556 -20.827 1.00 0.00 H new ATOM 0 HD2 LYS A 2 28.320 12.952 -22.876 1.00 0.00 H new ATOM 0 HD3 LYS A 2 30.060 12.922 -22.666 1.00 0.00 H new ATOM 0 HE2 LYS A 2 29.721 11.299 -24.309 1.00 0.00 H new ATOM 0 HE3 LYS A 2 29.856 10.335 -22.852 1.00 0.00 H new ATOM 0 HZ1 LYS A 2 28.052 9.593 -24.230 1.00 0.00 H new ATOM 0 HZ2 LYS A 2 27.451 10.190 -22.758 1.00 0.00 H new ATOM 0 HZ3 LYS A 2 27.320 11.124 -24.170 1.00 0.00 H new ATOM 36 N TYR A 3 29.883 14.972 -17.239 1.00 0.00 N ATOM 37 CA TYR A 3 30.077 16.253 -16.514 1.00 0.00 C ATOM 38 C TYR A 3 30.635 17.326 -17.477 1.00 0.00 C ATOM 39 O TYR A 3 31.714 17.096 -18.034 1.00 0.00 O ATOM 40 CB TYR A 3 30.994 16.044 -15.275 1.00 0.00 C ATOM 41 CG TYR A 3 32.539 15.834 -15.441 1.00 0.00 C ATOM 42 CD1 TYR A 3 33.065 14.760 -16.156 1.00 0.00 C ATOM 43 CD2 TYR A 3 33.427 16.763 -14.902 1.00 0.00 C ATOM 44 CE1 TYR A 3 34.430 14.620 -16.319 1.00 0.00 C ATOM 45 CE2 TYR A 3 34.791 16.607 -15.052 1.00 0.00 C ATOM 46 CZ TYR A 3 35.292 15.538 -15.762 1.00 0.00 C ATOM 47 OH TYR A 3 36.646 15.392 -15.918 1.00 0.00 O ATOM 0 H TYR A 3 30.662 14.323 -17.130 1.00 0.00 H new ATOM 0 HA TYR A 3 29.115 16.609 -16.145 1.00 0.00 H new ATOM 0 HB2 TYR A 3 30.857 16.909 -14.627 1.00 0.00 H new ATOM 0 HB3 TYR A 3 30.610 15.178 -14.736 1.00 0.00 H new ATOM 0 HD1 TYR A 3 32.398 14.028 -16.588 1.00 0.00 H new ATOM 0 HD2 TYR A 3 33.044 17.615 -14.360 1.00 0.00 H new ATOM 0 HE1 TYR A 3 34.822 13.788 -16.885 1.00 0.00 H new ATOM 0 HE2 TYR A 3 35.467 17.325 -14.611 1.00 0.00 H new ATOM 0 HH TYR A 3 37.109 16.127 -15.463 1.00 0.00 H new ATOM 57 N GLU A 4 29.935 18.463 -17.622 1.00 0.00 N ATOM 58 CA GLU A 4 30.467 19.650 -18.343 1.00 0.00 C ATOM 59 C GLU A 4 30.711 20.654 -17.183 1.00 0.00 C ATOM 60 O GLU A 4 29.755 21.318 -16.772 1.00 0.00 O ATOM 61 CB GLU A 4 29.526 19.986 -19.553 1.00 0.00 C ATOM 62 CG GLU A 4 29.411 21.453 -20.030 1.00 0.00 C ATOM 63 CD GLU A 4 28.470 21.665 -21.212 1.00 0.00 C ATOM 64 OE1 GLU A 4 27.277 21.297 -21.125 1.00 0.00 O ATOM 65 OE2 GLU A 4 28.921 22.225 -22.234 1.00 0.00 O ATOM 0 H GLU A 4 28.994 18.593 -17.250 1.00 0.00 H new ATOM 0 HA GLU A 4 31.410 19.577 -18.885 1.00 0.00 H new ATOM 0 HB2 GLU A 4 29.857 19.389 -20.403 1.00 0.00 H new ATOM 0 HB3 GLU A 4 28.524 19.645 -19.295 1.00 0.00 H new ATOM 0 HG2 GLU A 4 29.070 22.067 -19.196 1.00 0.00 H new ATOM 0 HG3 GLU A 4 30.403 21.811 -20.304 1.00 0.00 H new ATOM 72 N TYR A 5 31.966 20.717 -16.673 1.00 0.00 N ATOM 73 CA TYR A 5 32.360 21.650 -15.588 1.00 0.00 C ATOM 74 C TYR A 5 33.265 22.677 -16.261 1.00 0.00 C ATOM 75 O TYR A 5 34.290 22.328 -16.860 1.00 0.00 O ATOM 76 CB TYR A 5 32.958 20.932 -14.330 1.00 0.00 C ATOM 77 CG TYR A 5 34.449 20.507 -14.132 1.00 0.00 C ATOM 78 CD1 TYR A 5 35.229 20.002 -15.164 1.00 0.00 C ATOM 79 CD2 TYR A 5 35.058 20.713 -12.892 1.00 0.00 C ATOM 80 CE1 TYR A 5 36.590 19.823 -14.999 1.00 0.00 C ATOM 81 CE2 TYR A 5 36.418 20.538 -12.731 1.00 0.00 C ATOM 82 CZ TYR A 5 37.184 20.090 -13.785 1.00 0.00 C ATOM 83 OH TYR A 5 38.539 19.947 -13.636 1.00 0.00 O ATOM 0 H TYR A 5 32.730 20.126 -17.000 1.00 0.00 H new ATOM 0 HA TYR A 5 31.501 22.151 -15.141 1.00 0.00 H new ATOM 0 HB2 TYR A 5 32.722 21.577 -13.484 1.00 0.00 H new ATOM 0 HB3 TYR A 5 32.374 20.020 -14.208 1.00 0.00 H new ATOM 0 HD1 TYR A 5 34.767 19.746 -16.106 1.00 0.00 H new ATOM 0 HD2 TYR A 5 34.456 21.014 -12.047 1.00 0.00 H new ATOM 0 HE1 TYR A 5 37.190 19.472 -15.826 1.00 0.00 H new ATOM 0 HE2 TYR A 5 36.881 20.752 -11.779 1.00 0.00 H new ATOM 0 HH TYR A 5 38.793 20.177 -12.718 1.00 0.00 H new ATOM 93 N THR A 6 32.816 23.932 -16.160 1.00 0.00 N ATOM 94 CA THR A 6 33.384 25.067 -16.922 1.00 0.00 C ATOM 95 C THR A 6 34.183 25.930 -15.906 1.00 0.00 C ATOM 96 O THR A 6 33.648 26.281 -14.845 1.00 0.00 O ATOM 97 CB THR A 6 32.204 25.818 -17.609 1.00 0.00 C ATOM 98 OG1 THR A 6 31.235 24.919 -18.149 1.00 0.00 O ATOM 99 CG2 THR A 6 32.636 26.671 -18.798 1.00 0.00 C ATOM 0 H THR A 6 32.045 24.198 -15.547 1.00 0.00 H new ATOM 0 HA THR A 6 34.069 24.771 -17.717 1.00 0.00 H new ATOM 0 HB THR A 6 31.799 26.436 -16.807 1.00 0.00 H new ATOM 0 HG1 THR A 6 30.512 25.431 -18.569 1.00 0.00 H new ATOM 0 HG21 THR A 6 31.764 27.165 -19.227 1.00 0.00 H new ATOM 0 HG22 THR A 6 33.352 27.423 -18.465 1.00 0.00 H new ATOM 0 HG23 THR A 6 33.101 26.036 -19.552 1.00 0.00 H new ATOM 107 N ILE A 7 35.440 26.276 -16.260 1.00 0.00 N ATOM 108 CA ILE A 7 36.411 26.866 -15.298 1.00 0.00 C ATOM 109 C ILE A 7 37.024 28.031 -16.175 1.00 0.00 C ATOM 110 O ILE A 7 37.932 27.669 -16.935 1.00 0.00 O ATOM 111 CB ILE A 7 37.403 25.788 -14.653 1.00 0.00 C ATOM 112 CG1 ILE A 7 36.745 24.562 -13.897 1.00 0.00 C ATOM 113 CG2 ILE A 7 38.392 26.439 -13.651 1.00 0.00 C ATOM 114 CD1 ILE A 7 36.238 23.398 -14.739 1.00 0.00 C ATOM 0 H ILE A 7 35.811 26.159 -17.203 1.00 0.00 H new ATOM 0 HA ILE A 7 35.997 27.255 -14.368 1.00 0.00 H new ATOM 0 HB ILE A 7 37.894 25.394 -15.543 1.00 0.00 H new ATOM 0 HG12 ILE A 7 37.478 24.171 -13.192 1.00 0.00 H new ATOM 0 HG13 ILE A 7 35.908 24.940 -13.310 1.00 0.00 H new ATOM 0 HG21 ILE A 7 39.047 25.673 -13.236 1.00 0.00 H new ATOM 0 HG22 ILE A 7 38.992 27.189 -14.167 1.00 0.00 H new ATOM 0 HG23 ILE A 7 37.833 26.914 -12.845 1.00 0.00 H new ATOM 0 HD11 ILE A 7 35.814 22.634 -14.087 1.00 0.00 H new ATOM 0 HD12 ILE A 7 35.471 23.754 -15.427 1.00 0.00 H new ATOM 0 HD13 ILE A 7 37.065 22.972 -15.307 1.00 0.00 H new ATOM 140 N SER A 9 38.050 30.311 -19.235 1.00 0.00 N ATOM 141 CA SER A 9 37.875 30.099 -20.695 1.00 0.00 C ATOM 142 C SER A 9 37.475 28.667 -21.153 1.00 0.00 C ATOM 143 O SER A 9 37.033 28.552 -22.302 1.00 0.00 O ATOM 144 CB SER A 9 39.181 30.515 -21.390 1.00 0.00 C ATOM 145 OG SER A 9 40.256 29.670 -20.999 1.00 0.00 O ATOM 0 HA SER A 9 37.019 30.710 -20.980 1.00 0.00 H new ATOM 0 HB2 SER A 9 39.052 30.470 -22.471 1.00 0.00 H new ATOM 0 HB3 SER A 9 39.417 31.549 -21.140 1.00 0.00 H new ATOM 0 HG SER A 9 40.184 29.471 -20.042 1.00 0.00 H new ATOM 151 N TYR A 10 37.655 27.607 -20.322 1.00 0.00 N ATOM 152 CA TYR A 10 37.513 26.194 -20.760 1.00 0.00 C ATOM 153 C TYR A 10 36.121 25.631 -20.387 1.00 0.00 C ATOM 154 O TYR A 10 35.653 25.835 -19.260 1.00 0.00 O ATOM 155 CB TYR A 10 38.630 25.338 -20.082 1.00 0.00 C ATOM 156 CG TYR A 10 39.885 25.109 -20.943 1.00 0.00 C ATOM 157 CD1 TYR A 10 39.952 24.013 -21.800 1.00 0.00 C ATOM 158 CD2 TYR A 10 40.978 25.959 -20.848 1.00 0.00 C ATOM 159 CE1 TYR A 10 41.091 23.761 -22.531 1.00 0.00 C ATOM 160 CE2 TYR A 10 42.117 25.700 -21.584 1.00 0.00 C ATOM 161 CZ TYR A 10 42.177 24.604 -22.423 1.00 0.00 C ATOM 162 OH TYR A 10 43.315 24.352 -23.142 1.00 0.00 O ATOM 0 H TYR A 10 37.901 27.707 -19.337 1.00 0.00 H new ATOM 0 HA TYR A 10 37.613 26.150 -21.845 1.00 0.00 H new ATOM 0 HB2 TYR A 10 38.928 25.826 -19.154 1.00 0.00 H new ATOM 0 HB3 TYR A 10 38.211 24.369 -19.812 1.00 0.00 H new ATOM 0 HD1 TYR A 10 39.101 23.354 -21.892 1.00 0.00 H new ATOM 0 HD2 TYR A 10 40.938 26.822 -20.199 1.00 0.00 H new ATOM 0 HE1 TYR A 10 41.134 22.905 -23.188 1.00 0.00 H new ATOM 0 HE2 TYR A 10 42.968 26.360 -21.503 1.00 0.00 H new ATOM 0 HH TYR A 10 43.983 25.043 -22.950 1.00 0.00 H new ATOM 172 N THR A 11 35.538 24.850 -21.326 1.00 0.00 N ATOM 173 CA THR A 11 34.362 23.992 -21.076 1.00 0.00 C ATOM 174 C THR A 11 35.018 22.583 -21.086 1.00 0.00 C ATOM 175 O THR A 11 35.368 22.069 -22.159 1.00 0.00 O ATOM 176 CB THR A 11 33.297 24.237 -22.185 1.00 0.00 C ATOM 177 OG1 THR A 11 33.070 25.629 -22.385 1.00 0.00 O ATOM 178 CG2 THR A 11 31.916 23.618 -21.915 1.00 0.00 C ATOM 0 H THR A 11 35.876 24.799 -22.287 1.00 0.00 H new ATOM 0 HA THR A 11 33.807 24.167 -20.154 1.00 0.00 H new ATOM 0 HB THR A 11 33.733 23.750 -23.057 1.00 0.00 H new ATOM 0 HG1 THR A 11 32.398 25.753 -23.088 1.00 0.00 H new ATOM 0 HG21 THR A 11 31.247 23.845 -22.745 1.00 0.00 H new ATOM 0 HG22 THR A 11 32.015 22.537 -21.814 1.00 0.00 H new ATOM 0 HG23 THR A 11 31.505 24.032 -20.994 1.00 0.00 H new ATOM 186 N PHE A 12 35.215 22.011 -19.877 1.00 0.00 N ATOM 187 CA PHE A 12 35.846 20.664 -19.718 1.00 0.00 C ATOM 188 C PHE A 12 34.657 19.660 -19.668 1.00 0.00 C ATOM 189 O PHE A 12 33.848 19.727 -18.731 1.00 0.00 O ATOM 190 CB PHE A 12 36.700 20.547 -18.436 1.00 0.00 C ATOM 191 CG PHE A 12 38.014 21.350 -18.352 1.00 0.00 C ATOM 192 CD1 PHE A 12 39.223 20.786 -18.745 1.00 0.00 C ATOM 193 CD2 PHE A 12 38.029 22.589 -17.723 1.00 0.00 C ATOM 194 CE1 PHE A 12 40.415 21.437 -18.486 1.00 0.00 C ATOM 195 CE2 PHE A 12 39.222 23.223 -17.447 1.00 0.00 C ATOM 196 CZ PHE A 12 40.415 22.650 -17.826 1.00 0.00 C ATOM 0 H PHE A 12 34.951 22.452 -18.996 1.00 0.00 H new ATOM 0 HA PHE A 12 36.534 20.468 -20.540 1.00 0.00 H new ATOM 0 HB2 PHE A 12 36.076 20.844 -17.593 1.00 0.00 H new ATOM 0 HB3 PHE A 12 36.945 19.494 -18.296 1.00 0.00 H new ATOM 0 HD1 PHE A 12 39.231 19.834 -19.255 1.00 0.00 H new ATOM 0 HD2 PHE A 12 37.097 23.060 -17.448 1.00 0.00 H new ATOM 0 HE1 PHE A 12 41.349 20.995 -18.801 1.00 0.00 H new ATOM 0 HE2 PHE A 12 39.220 24.172 -16.932 1.00 0.00 H new ATOM 0 HZ PHE A 12 41.348 23.148 -17.608 1.00 0.00 H new ATOM 206 N ARG A 13 34.535 18.784 -20.690 1.00 0.00 N ATOM 207 CA ARG A 13 33.313 17.941 -20.891 1.00 0.00 C ATOM 208 C ARG A 13 33.783 16.468 -21.069 1.00 0.00 C ATOM 209 O ARG A 13 34.547 16.202 -22.006 1.00 0.00 O ATOM 210 CB ARG A 13 32.399 18.383 -22.082 1.00 0.00 C ATOM 211 CG ARG A 13 32.050 19.870 -22.362 1.00 0.00 C ATOM 212 CD ARG A 13 31.206 20.167 -23.623 1.00 0.00 C ATOM 213 NE ARG A 13 29.774 19.757 -23.534 1.00 0.00 N ATOM 214 CZ ARG A 13 28.897 19.669 -24.566 1.00 0.00 C ATOM 215 NH1 ARG A 13 29.161 19.934 -25.854 1.00 0.00 N ATOM 216 NH2 ARG A 13 27.668 19.285 -24.275 1.00 0.00 N ATOM 0 H ARG A 13 35.260 18.635 -21.392 1.00 0.00 H new ATOM 0 HA ARG A 13 32.680 18.061 -20.012 1.00 0.00 H new ATOM 0 HB2 ARG A 13 32.862 17.996 -22.990 1.00 0.00 H new ATOM 0 HB3 ARG A 13 31.451 17.859 -21.958 1.00 0.00 H new ATOM 0 HG2 ARG A 13 31.515 20.261 -21.497 1.00 0.00 H new ATOM 0 HG3 ARG A 13 32.983 20.428 -22.439 1.00 0.00 H new ATOM 0 HD2 ARG A 13 31.250 21.237 -23.828 1.00 0.00 H new ATOM 0 HD3 ARG A 13 31.661 19.661 -24.474 1.00 0.00 H new ATOM 0 HE ARG A 13 29.420 19.520 -22.607 1.00 0.00 H new ATOM 0 HH11 ARG A 13 30.096 20.233 -26.132 1.00 0.00 H new ATOM 0 HH12 ARG A 13 28.427 19.836 -26.556 1.00 0.00 H new ATOM 0 HH21 ARG A 13 27.416 19.070 -23.310 1.00 0.00 H new ATOM 0 HH22 ARG A 13 26.971 19.203 -25.015 1.00 0.00 H new ATOM 230 N GLY A 14 33.321 15.547 -20.193 1.00 0.00 N ATOM 231 CA GLY A 14 33.655 14.099 -20.279 1.00 0.00 C ATOM 232 C GLY A 14 32.832 13.141 -19.332 1.00 0.00 C ATOM 233 O GLY A 14 31.773 13.620 -18.913 1.00 0.00 O ATOM 0 H GLY A 14 32.710 15.780 -19.410 1.00 0.00 H new ATOM 0 HA2 GLY A 14 33.508 13.773 -21.309 1.00 0.00 H new ATOM 0 HA3 GLY A 14 34.715 13.977 -20.054 1.00 0.00 H new ATOM 237 N PRO A 15 33.185 11.849 -18.948 1.00 0.00 N ATOM 238 CA PRO A 15 32.331 11.011 -18.049 1.00 0.00 C ATOM 239 C PRO A 15 32.597 11.240 -16.519 1.00 0.00 C ATOM 240 O PRO A 15 33.649 11.776 -16.149 1.00 0.00 O ATOM 241 CB PRO A 15 32.643 9.593 -18.566 1.00 0.00 C ATOM 242 CG PRO A 15 34.107 9.618 -18.979 1.00 0.00 C ATOM 243 CD PRO A 15 34.298 11.034 -19.522 1.00 0.00 C ATOM 0 HA PRO A 15 31.269 11.252 -18.092 1.00 0.00 H new ATOM 0 HB2 PRO A 15 32.467 8.846 -17.791 1.00 0.00 H new ATOM 0 HB3 PRO A 15 32.003 9.334 -19.409 1.00 0.00 H new ATOM 0 HG2 PRO A 15 34.766 9.419 -18.134 1.00 0.00 H new ATOM 0 HG3 PRO A 15 34.324 8.865 -19.736 1.00 0.00 H new ATOM 0 HD2 PRO A 15 35.268 11.437 -19.229 1.00 0.00 H new ATOM 0 HD3 PRO A 15 34.266 11.042 -20.611 1.00 0.00 H new ATOM 251 N GLY A 16 31.648 10.792 -15.663 1.00 0.00 N ATOM 252 CA GLY A 16 31.776 10.835 -14.191 1.00 0.00 C ATOM 253 C GLY A 16 31.236 12.166 -13.656 1.00 0.00 C ATOM 254 O GLY A 16 31.771 13.206 -14.045 1.00 0.00 O ATOM 0 H GLY A 16 30.766 10.388 -15.979 1.00 0.00 H new ATOM 0 HA2 GLY A 16 31.227 10.005 -13.746 1.00 0.00 H new ATOM 0 HA3 GLY A 16 32.821 10.716 -13.905 1.00 0.00 H new ATOM 258 N CYS A 17 30.207 12.110 -12.791 1.00 0.00 N ATOM 259 CA CYS A 17 29.576 13.319 -12.190 1.00 0.00 C ATOM 260 C CYS A 17 30.133 13.626 -10.732 1.00 0.00 C ATOM 261 O CYS A 17 29.463 13.193 -9.782 1.00 0.00 O ATOM 262 CB CYS A 17 28.044 13.205 -12.331 1.00 0.00 C ATOM 263 SG CYS A 17 27.256 14.657 -11.638 1.00 0.00 S ATOM 0 H CYS A 17 29.785 11.234 -12.484 1.00 0.00 H new ATOM 0 HA CYS A 17 29.861 14.217 -12.738 1.00 0.00 H new ATOM 0 HB2 CYS A 17 27.774 13.101 -13.382 1.00 0.00 H new ATOM 0 HB3 CYS A 17 27.689 12.310 -11.821 1.00 0.00 H new ATOM 268 N PRO A 18 31.259 14.400 -10.474 1.00 0.00 N ATOM 269 CA PRO A 18 31.637 14.869 -9.110 1.00 0.00 C ATOM 270 C PRO A 18 30.860 16.158 -8.652 1.00 0.00 C ATOM 271 O PRO A 18 30.126 16.763 -9.443 1.00 0.00 O ATOM 272 CB PRO A 18 33.168 15.031 -9.279 1.00 0.00 C ATOM 273 CG PRO A 18 33.416 15.476 -10.719 1.00 0.00 C ATOM 274 CD PRO A 18 32.289 14.787 -11.476 1.00 0.00 C ATOM 0 HA PRO A 18 31.370 14.193 -8.298 1.00 0.00 H new ATOM 0 HB2 PRO A 18 33.557 15.767 -8.576 1.00 0.00 H new ATOM 0 HB3 PRO A 18 33.680 14.091 -9.073 1.00 0.00 H new ATOM 0 HG2 PRO A 18 33.371 16.560 -10.822 1.00 0.00 H new ATOM 0 HG3 PRO A 18 34.397 15.163 -11.077 1.00 0.00 H new ATOM 0 HD2 PRO A 18 31.865 15.455 -12.226 1.00 0.00 H new ATOM 0 HD3 PRO A 18 32.661 13.909 -12.005 1.00 0.00 H new ATOM 282 N THR A 19 31.060 16.563 -7.374 1.00 0.00 N ATOM 283 CA THR A 19 30.612 17.876 -6.821 1.00 0.00 C ATOM 284 C THR A 19 31.582 19.032 -7.225 1.00 0.00 C ATOM 285 O THR A 19 32.753 18.780 -7.539 1.00 0.00 O ATOM 286 CB THR A 19 30.452 17.778 -5.267 1.00 0.00 C ATOM 287 OG1 THR A 19 31.430 16.948 -4.646 1.00 0.00 O ATOM 288 CG2 THR A 19 29.060 17.377 -4.801 1.00 0.00 C ATOM 0 H THR A 19 31.542 15.984 -6.686 1.00 0.00 H new ATOM 0 HA THR A 19 29.640 18.115 -7.253 1.00 0.00 H new ATOM 0 HB THR A 19 30.617 18.804 -4.938 1.00 0.00 H new ATOM 0 HG1 THR A 19 31.165 16.009 -4.733 1.00 0.00 H new ATOM 0 HG21 THR A 19 29.039 17.334 -3.712 1.00 0.00 H new ATOM 0 HG22 THR A 19 28.334 18.112 -5.149 1.00 0.00 H new ATOM 0 HG23 THR A 19 28.808 16.398 -5.208 1.00 0.00 H new ATOM 296 N VAL A 20 31.076 20.298 -7.178 1.00 0.00 N ATOM 297 CA VAL A 20 31.880 21.514 -7.518 1.00 0.00 C ATOM 298 C VAL A 20 31.635 22.674 -6.485 1.00 0.00 C ATOM 299 O VAL A 20 30.555 22.769 -5.888 1.00 0.00 O ATOM 300 CB VAL A 20 31.776 21.974 -9.040 1.00 0.00 C ATOM 301 CG1 VAL A 20 32.484 21.023 -10.035 1.00 0.00 C ATOM 302 CG2 VAL A 20 30.371 22.376 -9.575 1.00 0.00 C ATOM 0 H VAL A 20 30.114 20.505 -6.908 1.00 0.00 H new ATOM 0 HA VAL A 20 32.925 21.219 -7.420 1.00 0.00 H new ATOM 0 HB VAL A 20 32.329 22.912 -8.994 1.00 0.00 H new ATOM 0 HG11 VAL A 20 32.368 21.405 -11.049 1.00 0.00 H new ATOM 0 HG12 VAL A 20 33.544 20.963 -9.789 1.00 0.00 H new ATOM 0 HG13 VAL A 20 32.039 20.030 -9.968 1.00 0.00 H new ATOM 0 HG21 VAL A 20 30.450 22.666 -10.623 1.00 0.00 H new ATOM 0 HG22 VAL A 20 29.691 21.529 -9.483 1.00 0.00 H new ATOM 0 HG23 VAL A 20 29.987 23.215 -8.994 1.00 0.00 H new ATOM 312 N LYS A 21 32.666 23.536 -6.311 1.00 0.00 N ATOM 313 CA LYS A 21 32.646 24.722 -5.420 1.00 0.00 C ATOM 314 C LYS A 21 31.884 25.975 -6.028 1.00 0.00 C ATOM 315 O LYS A 21 31.663 25.912 -7.246 1.00 0.00 O ATOM 316 CB LYS A 21 34.117 25.037 -4.990 1.00 0.00 C ATOM 317 CG LYS A 21 35.291 25.423 -5.941 1.00 0.00 C ATOM 318 CD LYS A 21 35.141 26.688 -6.830 1.00 0.00 C ATOM 319 CE LYS A 21 36.435 27.378 -7.319 1.00 0.00 C ATOM 320 NZ LYS A 21 37.176 26.648 -8.367 1.00 0.00 N ATOM 0 H LYS A 21 33.555 23.423 -6.798 1.00 0.00 H new ATOM 0 HA LYS A 21 32.055 24.484 -4.536 1.00 0.00 H new ATOM 0 HB2 LYS A 21 34.044 25.851 -4.269 1.00 0.00 H new ATOM 0 HB3 LYS A 21 34.458 24.157 -4.445 1.00 0.00 H new ATOM 0 HG2 LYS A 21 36.184 25.552 -5.329 1.00 0.00 H new ATOM 0 HG3 LYS A 21 35.476 24.575 -6.600 1.00 0.00 H new ATOM 0 HD2 LYS A 21 34.554 26.414 -7.707 1.00 0.00 H new ATOM 0 HD3 LYS A 21 34.559 27.422 -6.273 1.00 0.00 H new ATOM 0 HE2 LYS A 21 36.180 28.367 -7.698 1.00 0.00 H new ATOM 0 HE3 LYS A 21 37.095 27.525 -6.464 1.00 0.00 H new ATOM 0 HZ1 LYS A 21 38.194 26.674 -8.155 1.00 0.00 H new ATOM 0 HZ2 LYS A 21 36.854 25.660 -8.396 1.00 0.00 H new ATOM 0 HZ3 LYS A 21 37.003 27.095 -9.290 1.00 0.00 H new ATOM 334 N PRO A 22 31.477 27.127 -5.344 1.00 0.00 N ATOM 335 CA PRO A 22 30.716 28.235 -5.996 1.00 0.00 C ATOM 336 C PRO A 22 31.609 29.040 -6.985 1.00 0.00 C ATOM 337 O PRO A 22 32.724 29.424 -6.613 1.00 0.00 O ATOM 338 CB PRO A 22 30.170 29.059 -4.821 1.00 0.00 C ATOM 339 CG PRO A 22 31.104 28.801 -3.644 1.00 0.00 C ATOM 340 CD PRO A 22 31.606 27.381 -3.882 1.00 0.00 C ATOM 0 HA PRO A 22 29.901 27.886 -6.630 1.00 0.00 H new ATOM 0 HB2 PRO A 22 30.143 30.120 -5.070 1.00 0.00 H new ATOM 0 HB3 PRO A 22 29.149 28.762 -4.579 1.00 0.00 H new ATOM 0 HG2 PRO A 22 31.926 29.517 -3.621 1.00 0.00 H new ATOM 0 HG3 PRO A 22 30.580 28.886 -2.692 1.00 0.00 H new ATOM 0 HD2 PRO A 22 32.642 27.277 -3.560 1.00 0.00 H new ATOM 0 HD3 PRO A 22 31.020 26.661 -3.310 1.00 0.00 H new ATOM 358 N VAL A 24 32.411 27.485 -10.273 1.00 0.00 N ATOM 359 CA VAL A 24 32.361 26.289 -11.177 1.00 0.00 C ATOM 360 C VAL A 24 30.921 25.683 -10.987 1.00 0.00 C ATOM 361 O VAL A 24 30.513 25.427 -9.846 1.00 0.00 O ATOM 362 CB VAL A 24 33.512 25.245 -10.856 1.00 0.00 C ATOM 363 CG1 VAL A 24 33.545 24.003 -11.804 1.00 0.00 C ATOM 364 CG2 VAL A 24 34.967 25.806 -10.791 1.00 0.00 C ATOM 0 HA VAL A 24 32.537 26.565 -12.217 1.00 0.00 H new ATOM 0 HB VAL A 24 33.213 24.953 -9.849 1.00 0.00 H new ATOM 0 HG11 VAL A 24 34.362 23.344 -11.512 1.00 0.00 H new ATOM 0 HG12 VAL A 24 32.600 23.464 -11.731 1.00 0.00 H new ATOM 0 HG13 VAL A 24 33.696 24.334 -12.832 1.00 0.00 H new ATOM 0 HG21 VAL A 24 35.660 24.995 -10.565 1.00 0.00 H new ATOM 0 HG22 VAL A 24 35.229 26.250 -11.751 1.00 0.00 H new ATOM 0 HG23 VAL A 24 35.030 26.565 -10.011 1.00 0.00 H new ATOM 374 N THR A 25 30.203 25.458 -12.105 1.00 0.00 N ATOM 375 CA THR A 25 28.821 24.960 -12.115 1.00 0.00 C ATOM 376 C THR A 25 28.815 23.901 -13.254 1.00 0.00 C ATOM 377 O THR A 25 28.799 24.199 -14.455 1.00 0.00 O ATOM 378 CB THR A 25 27.776 26.068 -12.380 1.00 0.00 C ATOM 379 OG1 THR A 25 28.125 26.820 -13.536 1.00 0.00 O ATOM 380 CG2 THR A 25 27.454 27.042 -11.228 1.00 0.00 C ATOM 0 H THR A 25 30.577 25.621 -13.040 1.00 0.00 H new ATOM 0 HA THR A 25 28.538 24.554 -11.144 1.00 0.00 H new ATOM 0 HB THR A 25 26.858 25.497 -12.516 1.00 0.00 H new ATOM 0 HG1 THR A 25 28.510 26.223 -14.211 1.00 0.00 H new ATOM 0 HG21 THR A 25 26.706 27.763 -11.559 1.00 0.00 H new ATOM 0 HG22 THR A 25 27.067 26.483 -10.376 1.00 0.00 H new ATOM 0 HG23 THR A 25 28.361 27.570 -10.934 1.00 0.00 H new ATOM 388 N ILE A 26 28.763 22.656 -12.785 1.00 0.00 N ATOM 389 CA ILE A 26 28.761 21.395 -13.574 1.00 0.00 C ATOM 390 C ILE A 26 27.437 21.165 -14.397 1.00 0.00 C ATOM 391 O ILE A 26 26.422 21.820 -14.123 1.00 0.00 O ATOM 392 CB ILE A 26 29.183 20.277 -12.504 1.00 0.00 C ATOM 393 CG1 ILE A 26 29.928 19.045 -13.141 1.00 0.00 C ATOM 394 CG2 ILE A 26 28.050 19.755 -11.529 1.00 0.00 C ATOM 395 CD1 ILE A 26 31.089 18.500 -12.274 1.00 0.00 C ATOM 0 H ILE A 26 28.718 22.474 -11.782 1.00 0.00 H new ATOM 0 HA ILE A 26 29.468 21.389 -14.403 1.00 0.00 H new ATOM 0 HB ILE A 26 29.874 20.845 -11.881 1.00 0.00 H new ATOM 0 HG12 ILE A 26 29.208 18.245 -13.311 1.00 0.00 H new ATOM 0 HG13 ILE A 26 30.320 19.334 -14.116 1.00 0.00 H new ATOM 0 HG21 ILE A 26 28.466 19.004 -10.857 1.00 0.00 H new ATOM 0 HG22 ILE A 26 27.660 20.589 -10.945 1.00 0.00 H new ATOM 0 HG23 ILE A 26 27.243 19.313 -12.113 1.00 0.00 H new ATOM 0 HD11 ILE A 26 31.553 17.653 -12.779 1.00 0.00 H new ATOM 0 HD12 ILE A 26 31.831 19.284 -12.125 1.00 0.00 H new ATOM 0 HD13 ILE A 26 30.701 18.179 -11.307 1.00 0.00 H new ATOM 407 N ARG A 27 27.472 20.217 -15.358 1.00 0.00 N ATOM 408 CA ARG A 27 26.263 19.702 -16.041 1.00 0.00 C ATOM 409 C ARG A 27 26.575 18.225 -16.258 1.00 0.00 C ATOM 410 O ARG A 27 27.355 17.815 -17.121 1.00 0.00 O ATOM 411 CB ARG A 27 25.925 20.313 -17.418 1.00 0.00 C ATOM 412 CG ARG A 27 25.312 21.696 -17.414 1.00 0.00 C ATOM 413 CD ARG A 27 25.069 22.317 -18.794 1.00 0.00 C ATOM 414 NE ARG A 27 24.451 23.658 -18.636 1.00 0.00 N ATOM 415 CZ ARG A 27 24.149 24.528 -19.634 1.00 0.00 C ATOM 416 NH1 ARG A 27 24.355 24.331 -20.945 1.00 0.00 N ATOM 417 NH2 ARG A 27 23.600 25.675 -19.281 1.00 0.00 N ATOM 0 H ARG A 27 28.338 19.787 -15.683 1.00 0.00 H new ATOM 0 HA ARG A 27 25.398 19.945 -15.423 1.00 0.00 H new ATOM 0 HB2 ARG A 27 26.840 20.348 -18.009 1.00 0.00 H new ATOM 0 HB3 ARG A 27 25.240 19.638 -17.931 1.00 0.00 H new ATOM 0 HG2 ARG A 27 24.361 21.651 -16.883 1.00 0.00 H new ATOM 0 HG3 ARG A 27 25.963 22.361 -16.846 1.00 0.00 H new ATOM 0 HD2 ARG A 27 26.011 22.401 -19.337 1.00 0.00 H new ATOM 0 HD3 ARG A 27 24.417 21.673 -19.384 1.00 0.00 H new ATOM 0 HE ARG A 27 24.232 23.955 -17.685 1.00 0.00 H new ATOM 0 HH11 ARG A 27 24.776 23.460 -21.270 1.00 0.00 H new ATOM 0 HH12 ARG A 27 24.091 25.052 -21.617 1.00 0.00 H new ATOM 0 HH21 ARG A 27 23.422 25.873 -18.297 1.00 0.00 H new ATOM 0 HH22 ARG A 27 23.354 26.363 -19.993 1.00 0.00 H new ATOM 431 N CYS A 28 25.856 17.437 -15.480 1.00 0.00 N ATOM 432 CA CYS A 28 25.864 15.969 -15.576 1.00 0.00 C ATOM 433 C CYS A 28 24.663 15.643 -16.506 1.00 0.00 C ATOM 434 O CYS A 28 23.499 15.672 -16.086 1.00 0.00 O ATOM 435 CB CYS A 28 25.765 15.426 -14.147 1.00 0.00 C ATOM 436 SG CYS A 28 27.162 15.944 -13.135 1.00 0.00 S ATOM 0 H CYS A 28 25.238 17.793 -14.750 1.00 0.00 H new ATOM 0 HA CYS A 28 26.757 15.510 -15.999 1.00 0.00 H new ATOM 0 HB2 CYS A 28 24.838 15.772 -13.690 1.00 0.00 H new ATOM 0 HB3 CYS A 28 25.720 14.337 -14.174 1.00 0.00 H new ATOM 441 N GLU A 29 24.993 15.432 -17.800 1.00 0.00 N ATOM 442 CA GLU A 29 24.020 15.414 -18.930 1.00 0.00 C ATOM 443 C GLU A 29 23.046 14.221 -18.861 1.00 0.00 C ATOM 444 O GLU A 29 21.818 14.444 -18.931 1.00 0.00 O ATOM 445 CB GLU A 29 24.761 15.399 -20.309 1.00 0.00 C ATOM 446 CG GLU A 29 25.456 16.698 -20.794 1.00 0.00 C ATOM 447 CD GLU A 29 24.508 17.772 -21.328 1.00 0.00 C ATOM 448 OE1 GLU A 29 23.928 17.576 -22.418 1.00 0.00 O ATOM 449 OE2 GLU A 29 24.341 18.814 -20.658 1.00 0.00 O ATOM 450 OXT GLU A 29 23.511 13.067 -18.737 1.00 0.00 O ATOM 0 H GLU A 29 25.954 15.267 -18.099 1.00 0.00 H new ATOM 0 HA GLU A 29 23.434 16.329 -18.837 1.00 0.00 H new ATOM 0 HB2 GLU A 29 25.517 14.614 -20.270 1.00 0.00 H new ATOM 0 HB3 GLU A 29 24.037 15.107 -21.070 1.00 0.00 H new ATOM 0 HG2 GLU A 29 26.028 17.118 -19.967 1.00 0.00 H new ATOM 0 HG3 GLU A 29 26.169 16.441 -21.577 1.00 0.00 H new