USER MOD reduce.3.24.130724 H: found=0, std=0, add=208, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 206 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 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 1 MET N :NH3+ -109:sc= -1.14 (180deg=-1.26) USER MOD Single : A 3 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 5 GLN : amide:sc= -0.124 X(o=-0.12,f=-0.2) USER MOD Single : A 6 TYR OH : rot 180:sc= 0 USER MOD Single : A 8 THR OG1 : rot 81:sc= -2.56 USER MOD Single : A 10 SER OG : rot 180:sc= 0 USER MOD Single : A 16 SER OG : rot -41:sc= 0.00186 USER MOD Single : A 17 THR OG1 : rot -64:sc= 0.053 USER MOD Single : A 20 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 22 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 23 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 25 CYS SG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N MET A 1 2.743 7.675 14.015 1.00 0.00 N ATOM 2 CA MET A 1 3.616 7.515 12.863 1.00 0.00 C ATOM 3 C MET A 1 3.499 6.107 12.278 1.00 0.00 C ATOM 4 O MET A 1 3.341 5.944 11.069 1.00 0.00 O ATOM 5 CB MET A 1 5.064 7.777 13.280 1.00 0.00 C ATOM 6 CG MET A 1 5.418 9.258 13.135 1.00 0.00 C ATOM 7 SD MET A 1 5.900 9.608 11.452 1.00 0.00 S ATOM 8 CE MET A 1 4.689 10.852 11.035 1.00 0.00 C ATOM 0 H1 MET A 1 1.952 8.303 13.767 1.00 0.00 H new ATOM 0 H2 MET A 1 2.372 6.747 14.301 1.00 0.00 H new ATOM 0 H3 MET A 1 3.280 8.090 14.803 1.00 0.00 H new ATOM 0 HA MET A 1 3.314 8.231 12.099 1.00 0.00 H new ATOM 0 HB2 MET A 1 5.211 7.464 14.314 1.00 0.00 H new ATOM 0 HB3 MET A 1 5.737 7.177 12.667 1.00 0.00 H new ATOM 0 HG2 MET A 1 4.563 9.874 13.413 1.00 0.00 H new ATOM 0 HG3 MET A 1 6.230 9.515 13.815 1.00 0.00 H new ATOM 0 HE1 MET A 1 4.847 11.184 10.009 1.00 0.00 H new ATOM 0 HE2 MET A 1 3.688 10.432 11.131 1.00 0.00 H new ATOM 0 HE3 MET A 1 4.792 11.701 11.711 1.00 0.00 H new ATOM 18 N ASP A 2 3.581 5.124 13.163 1.00 0.00 N ATOM 19 CA ASP A 2 3.487 3.734 12.750 1.00 0.00 C ATOM 20 C ASP A 2 2.055 3.437 12.298 1.00 0.00 C ATOM 21 O ASP A 2 1.831 2.545 11.481 1.00 0.00 O ATOM 22 CB ASP A 2 3.822 2.791 13.907 1.00 0.00 C ATOM 23 CG ASP A 2 5.311 2.486 14.081 1.00 0.00 C ATOM 24 OD1 ASP A 2 6.033 2.584 13.065 1.00 0.00 O ATOM 25 OD2 ASP A 2 5.694 2.162 15.226 1.00 0.00 O ATOM 0 H ASP A 2 3.712 5.263 14.165 1.00 0.00 H new ATOM 0 HA ASP A 2 4.197 3.575 11.938 1.00 0.00 H new ATOM 0 HB2 ASP A 2 3.445 3.227 14.832 1.00 0.00 H new ATOM 0 HB3 ASP A 2 3.289 1.852 13.757 1.00 0.00 H new ATOM 30 N LYS A 3 1.124 4.202 12.848 1.00 0.00 N ATOM 31 CA LYS A 3 -0.279 4.033 12.512 1.00 0.00 C ATOM 32 C LYS A 3 -0.566 4.722 11.177 1.00 0.00 C ATOM 33 O LYS A 3 -1.327 4.207 10.359 1.00 0.00 O ATOM 34 CB LYS A 3 -1.167 4.519 13.659 1.00 0.00 C ATOM 35 CG LYS A 3 -1.026 6.029 13.859 1.00 0.00 C ATOM 36 CD LYS A 3 -1.162 6.402 15.337 1.00 0.00 C ATOM 37 CE LYS A 3 0.199 6.757 15.939 1.00 0.00 C ATOM 38 NZ LYS A 3 0.030 7.356 17.282 1.00 0.00 N ATOM 0 H LYS A 3 1.314 4.941 13.525 1.00 0.00 H new ATOM 0 HA LYS A 3 -0.515 2.977 12.383 1.00 0.00 H new ATOM 0 HB2 LYS A 3 -2.207 4.272 13.448 1.00 0.00 H new ATOM 0 HB3 LYS A 3 -0.896 4.000 14.578 1.00 0.00 H new ATOM 0 HG2 LYS A 3 -0.057 6.360 13.484 1.00 0.00 H new ATOM 0 HG3 LYS A 3 -1.787 6.549 13.278 1.00 0.00 H new ATOM 0 HD2 LYS A 3 -1.842 7.248 15.442 1.00 0.00 H new ATOM 0 HD3 LYS A 3 -1.601 5.570 15.887 1.00 0.00 H new ATOM 0 HE2 LYS A 3 0.817 5.862 16.008 1.00 0.00 H new ATOM 0 HE3 LYS A 3 0.722 7.456 15.286 1.00 0.00 H new ATOM 0 HZ1 LYS A 3 0.963 7.591 17.677 1.00 0.00 H new ATOM 0 HZ2 LYS A 3 -0.542 8.221 17.207 1.00 0.00 H new ATOM 0 HZ3 LYS A 3 -0.449 6.677 17.907 1.00 0.00 H new ATOM 52 N VAL A 4 0.058 5.877 10.997 1.00 0.00 N ATOM 53 CA VAL A 4 -0.120 6.642 9.775 1.00 0.00 C ATOM 54 C VAL A 4 0.640 5.960 8.635 1.00 0.00 C ATOM 55 O VAL A 4 0.198 5.984 7.488 1.00 0.00 O ATOM 56 CB VAL A 4 0.311 8.093 9.998 1.00 0.00 C ATOM 57 CG1 VAL A 4 0.119 8.923 8.727 1.00 0.00 C ATOM 58 CG2 VAL A 4 -0.440 8.713 11.178 1.00 0.00 C ATOM 0 H VAL A 4 0.688 6.302 11.678 1.00 0.00 H new ATOM 0 HA VAL A 4 -1.172 6.670 9.492 1.00 0.00 H new ATOM 0 HB VAL A 4 1.374 8.094 10.241 1.00 0.00 H new ATOM 0 HG11 VAL A 4 0.433 9.950 8.912 1.00 0.00 H new ATOM 0 HG12 VAL A 4 0.720 8.500 7.922 1.00 0.00 H new ATOM 0 HG13 VAL A 4 -0.932 8.911 8.440 1.00 0.00 H new ATOM 0 HG21 VAL A 4 -0.115 9.744 11.315 1.00 0.00 H new ATOM 0 HG22 VAL A 4 -1.511 8.694 10.978 1.00 0.00 H new ATOM 0 HG23 VAL A 4 -0.230 8.143 12.083 1.00 0.00 H new ATOM 68 N GLN A 5 1.771 5.369 8.992 1.00 0.00 N ATOM 69 CA GLN A 5 2.597 4.682 8.014 1.00 0.00 C ATOM 70 C GLN A 5 2.029 3.291 7.722 1.00 0.00 C ATOM 71 O GLN A 5 2.374 2.675 6.715 1.00 0.00 O ATOM 72 CB GLN A 5 4.049 4.592 8.488 1.00 0.00 C ATOM 73 CG GLN A 5 4.839 5.835 8.073 1.00 0.00 C ATOM 74 CD GLN A 5 5.196 5.786 6.586 1.00 0.00 C ATOM 75 OE1 GLN A 5 5.768 4.830 6.090 1.00 0.00 O ATOM 76 NE2 GLN A 5 4.828 6.868 5.905 1.00 0.00 N ATOM 0 H GLN A 5 2.135 5.352 9.945 1.00 0.00 H new ATOM 0 HA GLN A 5 2.586 5.259 7.090 1.00 0.00 H new ATOM 0 HB2 GLN A 5 4.075 4.485 9.572 1.00 0.00 H new ATOM 0 HB3 GLN A 5 4.518 3.702 8.069 1.00 0.00 H new ATOM 0 HG2 GLN A 5 4.252 6.730 8.280 1.00 0.00 H new ATOM 0 HG3 GLN A 5 5.750 5.907 8.667 1.00 0.00 H new ATOM 0 HE21 GLN A 5 4.352 7.634 6.382 1.00 0.00 H new ATOM 0 HE22 GLN A 5 5.022 6.932 4.906 1.00 0.00 H new ATOM 85 N TYR A 6 1.167 2.839 8.621 1.00 0.00 N ATOM 86 CA TYR A 6 0.548 1.532 8.473 1.00 0.00 C ATOM 87 C TYR A 6 -0.555 1.566 7.413 1.00 0.00 C ATOM 88 O TYR A 6 -0.702 0.624 6.635 1.00 0.00 O ATOM 89 CB TYR A 6 -0.075 1.205 9.831 1.00 0.00 C ATOM 90 CG TYR A 6 -1.129 0.096 9.781 1.00 0.00 C ATOM 91 CD1 TYR A 6 -2.452 0.411 9.546 1.00 0.00 C ATOM 92 CD2 TYR A 6 -0.756 -1.219 9.971 1.00 0.00 C ATOM 93 CE1 TYR A 6 -3.443 -0.632 9.499 1.00 0.00 C ATOM 94 CE2 TYR A 6 -1.747 -2.262 9.924 1.00 0.00 C ATOM 95 CZ TYR A 6 -3.042 -1.917 9.690 1.00 0.00 C ATOM 96 OH TYR A 6 -3.978 -2.903 9.645 1.00 0.00 O ATOM 0 H TYR A 6 0.883 3.354 9.454 1.00 0.00 H new ATOM 0 HA TYR A 6 1.284 0.791 8.162 1.00 0.00 H new ATOM 0 HB2 TYR A 6 0.716 0.910 10.521 1.00 0.00 H new ATOM 0 HB3 TYR A 6 -0.531 2.108 10.237 1.00 0.00 H new ATOM 0 HD1 TYR A 6 -2.744 1.440 9.397 1.00 0.00 H new ATOM 0 HD2 TYR A 6 0.279 -1.466 10.155 1.00 0.00 H new ATOM 0 HE1 TYR A 6 -4.482 -0.399 9.316 1.00 0.00 H new ATOM 0 HE2 TYR A 6 -1.469 -3.295 10.071 1.00 0.00 H new ATOM 0 HH TYR A 6 -3.547 -3.770 9.797 1.00 0.00 H new ATOM 106 N LEU A 7 -1.302 2.660 7.417 1.00 0.00 N ATOM 107 CA LEU A 7 -2.387 2.828 6.466 1.00 0.00 C ATOM 108 C LEU A 7 -1.805 3.092 5.076 1.00 0.00 C ATOM 109 O LEU A 7 -2.321 2.592 4.078 1.00 0.00 O ATOM 110 CB LEU A 7 -3.355 3.913 6.943 1.00 0.00 C ATOM 111 CG LEU A 7 -4.669 3.419 7.553 1.00 0.00 C ATOM 112 CD1 LEU A 7 -5.075 4.279 8.751 1.00 0.00 C ATOM 113 CD2 LEU A 7 -5.772 3.350 6.496 1.00 0.00 C ATOM 0 H LEU A 7 -1.177 3.439 8.064 1.00 0.00 H new ATOM 0 HA LEU A 7 -2.977 1.914 6.397 1.00 0.00 H new ATOM 0 HB2 LEU A 7 -2.843 4.529 7.682 1.00 0.00 H new ATOM 0 HB3 LEU A 7 -3.590 4.559 6.097 1.00 0.00 H new ATOM 0 HG LEU A 7 -4.514 2.405 7.923 1.00 0.00 H new ATOM 0 HD11 LEU A 7 -6.012 3.906 9.166 1.00 0.00 H new ATOM 0 HD12 LEU A 7 -4.297 4.232 9.513 1.00 0.00 H new ATOM 0 HD13 LEU A 7 -5.206 5.312 8.429 1.00 0.00 H new ATOM 0 HD21 LEU A 7 -6.695 2.996 6.956 1.00 0.00 H new ATOM 0 HD22 LEU A 7 -5.934 4.342 6.074 1.00 0.00 H new ATOM 0 HD23 LEU A 7 -5.474 2.663 5.704 1.00 0.00 H new ATOM 125 N THR A 8 -0.738 3.877 5.056 1.00 0.00 N ATOM 126 CA THR A 8 -0.080 4.213 3.805 1.00 0.00 C ATOM 127 C THR A 8 0.350 2.942 3.070 1.00 0.00 C ATOM 128 O THR A 8 0.284 2.878 1.843 1.00 0.00 O ATOM 129 CB THR A 8 1.083 5.155 4.121 1.00 0.00 C ATOM 130 OG1 THR A 8 1.805 4.483 5.150 1.00 0.00 O ATOM 131 CG2 THR A 8 0.621 6.457 4.779 1.00 0.00 C ATOM 0 H THR A 8 -0.313 4.290 5.886 1.00 0.00 H new ATOM 0 HA THR A 8 -0.760 4.728 3.127 1.00 0.00 H new ATOM 0 HB THR A 8 1.623 5.385 3.202 1.00 0.00 H new ATOM 0 HG1 THR A 8 2.385 3.801 4.751 1.00 0.00 H new ATOM 0 HG21 THR A 8 1.486 7.089 4.982 1.00 0.00 H new ATOM 0 HG22 THR A 8 -0.062 6.980 4.110 1.00 0.00 H new ATOM 0 HG23 THR A 8 0.110 6.230 5.715 1.00 0.00 H new ATOM 139 N ARG A 9 0.781 1.963 3.850 1.00 0.00 N ATOM 140 CA ARG A 9 1.221 0.697 3.289 1.00 0.00 C ATOM 141 C ARG A 9 0.021 -0.103 2.777 1.00 0.00 C ATOM 142 O ARG A 9 0.132 -0.835 1.795 1.00 0.00 O ATOM 143 CB ARG A 9 1.974 -0.135 4.329 1.00 0.00 C ATOM 144 CG ARG A 9 3.478 -0.134 4.049 1.00 0.00 C ATOM 145 CD ARG A 9 4.278 -0.040 5.349 1.00 0.00 C ATOM 146 NE ARG A 9 4.627 -1.396 5.827 1.00 0.00 N ATOM 147 CZ ARG A 9 4.935 -1.689 7.098 1.00 0.00 C ATOM 148 NH1 ARG A 9 4.938 -0.722 8.026 1.00 0.00 N ATOM 149 NH2 ARG A 9 5.239 -2.948 7.442 1.00 0.00 N ATOM 0 H ARG A 9 0.835 2.020 4.867 1.00 0.00 H new ATOM 0 HA ARG A 9 1.894 0.918 2.461 1.00 0.00 H new ATOM 0 HB2 ARG A 9 1.786 0.265 5.325 1.00 0.00 H new ATOM 0 HB3 ARG A 9 1.600 -1.159 4.321 1.00 0.00 H new ATOM 0 HG2 ARG A 9 3.752 -1.043 3.514 1.00 0.00 H new ATOM 0 HG3 ARG A 9 3.730 0.706 3.401 1.00 0.00 H new ATOM 0 HD2 ARG A 9 5.185 0.542 5.186 1.00 0.00 H new ATOM 0 HD3 ARG A 9 3.695 0.483 6.107 1.00 0.00 H new ATOM 0 HE ARG A 9 4.634 -2.156 5.146 1.00 0.00 H new ATOM 0 HH11 ARG A 9 4.706 0.236 7.765 1.00 0.00 H new ATOM 0 HH12 ARG A 9 5.172 -0.944 8.994 1.00 0.00 H new ATOM 0 HH21 ARG A 9 5.236 -3.684 6.736 1.00 0.00 H new ATOM 0 HH22 ARG A 9 5.473 -3.170 8.410 1.00 0.00 H new ATOM 163 N SER A 10 -1.098 0.064 3.466 1.00 0.00 N ATOM 164 CA SER A 10 -2.317 -0.633 3.094 1.00 0.00 C ATOM 165 C SER A 10 -2.930 0.012 1.849 1.00 0.00 C ATOM 166 O SER A 10 -3.492 -0.679 1.000 1.00 0.00 O ATOM 167 CB SER A 10 -3.326 -0.631 4.244 1.00 0.00 C ATOM 168 OG SER A 10 -3.052 -1.655 5.196 1.00 0.00 O ATOM 0 H SER A 10 -1.186 0.672 4.280 1.00 0.00 H new ATOM 0 HA SER A 10 -2.063 -1.669 2.871 1.00 0.00 H new ATOM 0 HB2 SER A 10 -3.308 0.339 4.740 1.00 0.00 H new ATOM 0 HB3 SER A 10 -4.331 -0.767 3.845 1.00 0.00 H new ATOM 0 HG SER A 10 -3.717 -1.620 5.915 1.00 0.00 H new ATOM 174 N ALA A 11 -2.800 1.328 1.779 1.00 0.00 N ATOM 175 CA ALA A 11 -3.333 2.074 0.652 1.00 0.00 C ATOM 176 C ALA A 11 -2.484 1.793 -0.589 1.00 0.00 C ATOM 177 O ALA A 11 -3.019 1.563 -1.672 1.00 0.00 O ATOM 178 CB ALA A 11 -3.380 3.563 1.001 1.00 0.00 C ATOM 0 H ALA A 11 -2.333 1.897 2.485 1.00 0.00 H new ATOM 0 HA ALA A 11 -4.353 1.758 0.432 1.00 0.00 H new ATOM 0 HB1 ALA A 11 -3.780 4.122 0.155 1.00 0.00 H new ATOM 0 HB2 ALA A 11 -4.020 3.713 1.871 1.00 0.00 H new ATOM 0 HB3 ALA A 11 -2.374 3.916 1.226 1.00 0.00 H new ATOM 184 N ILE A 12 -1.174 1.820 -0.389 1.00 0.00 N ATOM 185 CA ILE A 12 -0.246 1.570 -1.478 1.00 0.00 C ATOM 186 C ILE A 12 -0.302 0.090 -1.862 1.00 0.00 C ATOM 187 O ILE A 12 -0.187 -0.255 -3.037 1.00 0.00 O ATOM 188 CB ILE A 12 1.157 2.056 -1.108 1.00 0.00 C ATOM 189 CG1 ILE A 12 1.702 1.291 0.100 1.00 0.00 C ATOM 190 CG2 ILE A 12 1.171 3.569 -0.882 1.00 0.00 C ATOM 191 CD1 ILE A 12 2.571 0.113 -0.345 1.00 0.00 C ATOM 0 H ILE A 12 -0.734 2.011 0.511 1.00 0.00 H new ATOM 0 HA ILE A 12 -0.534 2.140 -2.362 1.00 0.00 H new ATOM 0 HB ILE A 12 1.822 1.849 -1.946 1.00 0.00 H new ATOM 0 HG12 ILE A 12 2.288 1.963 0.727 1.00 0.00 H new ATOM 0 HG13 ILE A 12 0.874 0.928 0.709 1.00 0.00 H new ATOM 0 HG21 ILE A 12 2.180 3.888 -0.620 1.00 0.00 H new ATOM 0 HG22 ILE A 12 0.855 4.076 -1.794 1.00 0.00 H new ATOM 0 HG23 ILE A 12 0.488 3.822 -0.071 1.00 0.00 H new ATOM 0 HD11 ILE A 12 2.946 -0.414 0.532 1.00 0.00 H new ATOM 0 HD12 ILE A 12 1.976 -0.569 -0.952 1.00 0.00 H new ATOM 0 HD13 ILE A 12 3.411 0.482 -0.933 1.00 0.00 H new ATOM 203 N ARG A 13 -0.481 -0.744 -0.848 1.00 0.00 N ATOM 204 CA ARG A 13 -0.554 -2.179 -1.065 1.00 0.00 C ATOM 205 C ARG A 13 -1.742 -2.520 -1.967 1.00 0.00 C ATOM 206 O ARG A 13 -1.620 -3.340 -2.876 1.00 0.00 O ATOM 207 CB ARG A 13 -0.698 -2.930 0.260 1.00 0.00 C ATOM 208 CG ARG A 13 0.672 -3.268 0.851 1.00 0.00 C ATOM 209 CD ARG A 13 0.545 -3.725 2.305 1.00 0.00 C ATOM 210 NE ARG A 13 1.515 -4.809 2.582 1.00 0.00 N ATOM 211 CZ ARG A 13 2.814 -4.607 2.838 1.00 0.00 C ATOM 212 NH1 ARG A 13 3.308 -3.361 2.856 1.00 0.00 N ATOM 213 NH2 ARG A 13 3.620 -5.650 3.078 1.00 0.00 N ATOM 0 H ARG A 13 -0.578 -0.454 0.125 1.00 0.00 H new ATOM 0 HA ARG A 13 0.374 -2.489 -1.547 1.00 0.00 H new ATOM 0 HB2 ARG A 13 -1.263 -2.322 0.967 1.00 0.00 H new ATOM 0 HB3 ARG A 13 -1.266 -3.847 0.103 1.00 0.00 H new ATOM 0 HG2 ARG A 13 1.143 -4.053 0.259 1.00 0.00 H new ATOM 0 HG3 ARG A 13 1.321 -2.394 0.796 1.00 0.00 H new ATOM 0 HD2 ARG A 13 0.725 -2.885 2.976 1.00 0.00 H new ATOM 0 HD3 ARG A 13 -0.469 -4.075 2.497 1.00 0.00 H new ATOM 0 HE ARG A 13 1.172 -5.770 2.578 1.00 0.00 H new ATOM 0 HH11 ARG A 13 2.695 -2.567 2.675 1.00 0.00 H new ATOM 0 HH12 ARG A 13 4.297 -3.207 3.051 1.00 0.00 H new ATOM 0 HH21 ARG A 13 3.244 -6.598 3.066 1.00 0.00 H new ATOM 0 HH22 ARG A 13 4.609 -5.496 3.273 1.00 0.00 H new ATOM 227 N ARG A 14 -2.863 -1.872 -1.686 1.00 0.00 N ATOM 228 CA ARG A 14 -4.071 -2.096 -2.460 1.00 0.00 C ATOM 229 C ARG A 14 -4.016 -1.308 -3.770 1.00 0.00 C ATOM 230 O ARG A 14 -4.543 -1.752 -4.789 1.00 0.00 O ATOM 231 CB ARG A 14 -5.315 -1.678 -1.674 1.00 0.00 C ATOM 232 CG ARG A 14 -5.331 -0.167 -1.436 1.00 0.00 C ATOM 233 CD ARG A 14 -6.650 0.273 -0.797 1.00 0.00 C ATOM 234 NE ARG A 14 -7.294 1.312 -1.631 1.00 0.00 N ATOM 235 CZ ARG A 14 -8.266 2.128 -1.198 1.00 0.00 C ATOM 236 NH1 ARG A 14 -8.711 2.029 0.062 1.00 0.00 N ATOM 237 NH2 ARG A 14 -8.792 3.041 -2.025 1.00 0.00 N ATOM 0 H ARG A 14 -2.960 -1.191 -0.932 1.00 0.00 H new ATOM 0 HA ARG A 14 -4.133 -3.163 -2.676 1.00 0.00 H new ATOM 0 HB2 ARG A 14 -6.211 -1.973 -2.220 1.00 0.00 H new ATOM 0 HB3 ARG A 14 -5.338 -2.201 -0.718 1.00 0.00 H new ATOM 0 HG2 ARG A 14 -4.499 0.112 -0.790 1.00 0.00 H new ATOM 0 HG3 ARG A 14 -5.189 0.355 -2.382 1.00 0.00 H new ATOM 0 HD2 ARG A 14 -7.316 -0.584 -0.690 1.00 0.00 H new ATOM 0 HD3 ARG A 14 -6.467 0.661 0.205 1.00 0.00 H new ATOM 0 HE ARG A 14 -6.979 1.414 -2.596 1.00 0.00 H new ATOM 0 HH11 ARG A 14 -8.310 1.333 0.691 1.00 0.00 H new ATOM 0 HH12 ARG A 14 -9.450 2.649 0.392 1.00 0.00 H new ATOM 0 HH21 ARG A 14 -8.453 3.116 -2.984 1.00 0.00 H new ATOM 0 HH22 ARG A 14 -9.531 3.662 -1.696 1.00 0.00 H new ATOM 251 N ALA A 15 -3.372 -0.152 -3.701 1.00 0.00 N ATOM 252 CA ALA A 15 -3.241 0.703 -4.869 1.00 0.00 C ATOM 253 C ALA A 15 -2.258 0.066 -5.853 1.00 0.00 C ATOM 254 O ALA A 15 -2.456 0.135 -7.065 1.00 0.00 O ATOM 255 CB ALA A 15 -2.804 2.102 -4.431 1.00 0.00 C ATOM 0 H ALA A 15 -2.935 0.213 -2.854 1.00 0.00 H new ATOM 0 HA ALA A 15 -4.199 0.806 -5.379 1.00 0.00 H new ATOM 0 HB1 ALA A 15 -2.706 2.743 -5.307 1.00 0.00 H new ATOM 0 HB2 ALA A 15 -3.550 2.521 -3.756 1.00 0.00 H new ATOM 0 HB3 ALA A 15 -1.845 2.039 -3.918 1.00 0.00 H new ATOM 261 N SER A 16 -1.220 -0.539 -5.296 1.00 0.00 N ATOM 262 CA SER A 16 -0.206 -1.187 -6.109 1.00 0.00 C ATOM 263 C SER A 16 -0.721 -2.538 -6.609 1.00 0.00 C ATOM 264 O SER A 16 -0.095 -3.170 -7.459 1.00 0.00 O ATOM 265 CB SER A 16 1.095 -1.372 -5.325 1.00 0.00 C ATOM 266 OG SER A 16 2.219 -1.536 -6.185 1.00 0.00 O ATOM 0 H SER A 16 -1.059 -0.594 -4.290 1.00 0.00 H new ATOM 0 HA SER A 16 0.006 -0.546 -6.965 1.00 0.00 H new ATOM 0 HB2 SER A 16 1.255 -0.508 -4.680 1.00 0.00 H new ATOM 0 HB3 SER A 16 1.006 -2.243 -4.675 1.00 0.00 H new ATOM 0 HG SER A 16 1.973 -2.112 -6.939 1.00 0.00 H new ATOM 272 N THR A 17 -1.856 -2.943 -6.059 1.00 0.00 N ATOM 273 CA THR A 17 -2.463 -4.208 -6.438 1.00 0.00 C ATOM 274 C THR A 17 -3.871 -3.980 -6.990 1.00 0.00 C ATOM 275 O THR A 17 -4.824 -4.623 -6.554 1.00 0.00 O ATOM 276 CB THR A 17 -2.430 -5.132 -5.220 1.00 0.00 C ATOM 277 OG1 THR A 17 -2.679 -6.427 -5.759 1.00 0.00 O ATOM 278 CG2 THR A 17 -3.606 -4.892 -4.270 1.00 0.00 C ATOM 0 H THR A 17 -2.372 -2.417 -5.353 1.00 0.00 H new ATOM 0 HA THR A 17 -1.907 -4.688 -7.243 1.00 0.00 H new ATOM 0 HB THR A 17 -1.493 -4.988 -4.682 1.00 0.00 H new ATOM 0 HG1 THR A 17 -3.578 -6.452 -6.147 1.00 0.00 H new ATOM 0 HG21 THR A 17 -3.534 -5.574 -3.423 1.00 0.00 H new ATOM 0 HG22 THR A 17 -3.580 -3.863 -3.911 1.00 0.00 H new ATOM 0 HG23 THR A 17 -4.543 -5.068 -4.799 1.00 0.00 H new ATOM 286 N ILE A 18 -3.958 -3.062 -7.942 1.00 0.00 N ATOM 287 CA ILE A 18 -5.234 -2.741 -8.558 1.00 0.00 C ATOM 288 C ILE A 18 -5.372 -3.517 -9.870 1.00 0.00 C ATOM 289 O ILE A 18 -6.439 -4.049 -10.171 1.00 0.00 O ATOM 290 CB ILE A 18 -5.385 -1.227 -8.721 1.00 0.00 C ATOM 291 CG1 ILE A 18 -6.860 -0.831 -8.816 1.00 0.00 C ATOM 292 CG2 ILE A 18 -4.577 -0.721 -9.917 1.00 0.00 C ATOM 293 CD1 ILE A 18 -7.442 -0.550 -7.429 1.00 0.00 C ATOM 0 H ILE A 18 -3.165 -2.530 -8.302 1.00 0.00 H new ATOM 0 HA ILE A 18 -6.056 -3.053 -7.914 1.00 0.00 H new ATOM 0 HB ILE A 18 -4.979 -0.745 -7.832 1.00 0.00 H new ATOM 0 HG12 ILE A 18 -6.963 0.054 -9.444 1.00 0.00 H new ATOM 0 HG13 ILE A 18 -7.425 -1.630 -9.296 1.00 0.00 H new ATOM 0 HG21 ILE A 18 -4.702 0.358 -10.010 1.00 0.00 H new ATOM 0 HG22 ILE A 18 -3.522 -0.953 -9.768 1.00 0.00 H new ATOM 0 HG23 ILE A 18 -4.930 -1.207 -10.826 1.00 0.00 H new ATOM 0 HD11 ILE A 18 -8.491 -0.271 -7.524 1.00 0.00 H new ATOM 0 HD12 ILE A 18 -7.359 -1.445 -6.812 1.00 0.00 H new ATOM 0 HD13 ILE A 18 -6.891 0.266 -6.961 1.00 0.00 H new ATOM 305 N GLU A 19 -4.276 -3.557 -10.614 1.00 0.00 N ATOM 306 CA GLU A 19 -4.262 -4.259 -11.886 1.00 0.00 C ATOM 307 C GLU A 19 -5.320 -3.678 -12.826 1.00 0.00 C ATOM 308 O GLU A 19 -6.158 -2.881 -12.406 1.00 0.00 O ATOM 309 CB GLU A 19 -4.471 -5.761 -11.686 1.00 0.00 C ATOM 310 CG GLU A 19 -3.555 -6.571 -12.606 1.00 0.00 C ATOM 311 CD GLU A 19 -2.413 -7.213 -11.814 1.00 0.00 C ATOM 312 OE1 GLU A 19 -1.983 -6.581 -10.825 1.00 0.00 O ATOM 313 OE2 GLU A 19 -1.997 -8.321 -12.217 1.00 0.00 O ATOM 0 H GLU A 19 -3.392 -3.115 -10.360 1.00 0.00 H new ATOM 0 HA GLU A 19 -3.283 -4.120 -12.344 1.00 0.00 H new ATOM 0 HB2 GLU A 19 -4.273 -6.024 -10.647 1.00 0.00 H new ATOM 0 HB3 GLU A 19 -5.511 -6.017 -11.887 1.00 0.00 H new ATOM 0 HG2 GLU A 19 -4.133 -7.345 -13.111 1.00 0.00 H new ATOM 0 HG3 GLU A 19 -3.146 -5.923 -13.381 1.00 0.00 H new ATOM 320 N MET A 20 -5.248 -4.099 -14.080 1.00 0.00 N ATOM 321 CA MET A 20 -6.190 -3.631 -15.082 1.00 0.00 C ATOM 322 C MET A 20 -7.520 -4.379 -14.977 1.00 0.00 C ATOM 323 O MET A 20 -8.580 -3.760 -14.897 1.00 0.00 O ATOM 324 CB MET A 20 -5.596 -3.837 -16.477 1.00 0.00 C ATOM 325 CG MET A 20 -5.371 -2.498 -17.182 1.00 0.00 C ATOM 326 SD MET A 20 -6.938 -1.788 -17.658 1.00 0.00 S ATOM 327 CE MET A 20 -6.809 -0.192 -16.869 1.00 0.00 C ATOM 0 H MET A 20 -4.551 -4.759 -14.425 1.00 0.00 H new ATOM 0 HA MET A 20 -6.377 -2.571 -14.910 1.00 0.00 H new ATOM 0 HB2 MET A 20 -4.650 -4.373 -16.398 1.00 0.00 H new ATOM 0 HB3 MET A 20 -6.265 -4.458 -17.073 1.00 0.00 H new ATOM 0 HG2 MET A 20 -4.839 -1.814 -16.521 1.00 0.00 H new ATOM 0 HG3 MET A 20 -4.745 -2.642 -18.063 1.00 0.00 H new ATOM 0 HE1 MET A 20 -7.712 0.386 -17.067 1.00 0.00 H new ATOM 0 HE2 MET A 20 -6.692 -0.326 -15.794 1.00 0.00 H new ATOM 0 HE3 MET A 20 -5.944 0.340 -17.264 1.00 0.00 H new ATOM 337 N PRO A 21 -7.418 -5.735 -14.982 1.00 0.00 N ATOM 338 CA PRO A 21 -8.600 -6.575 -14.888 1.00 0.00 C ATOM 339 C PRO A 21 -9.153 -6.586 -13.461 1.00 0.00 C ATOM 340 O PRO A 21 -8.393 -6.507 -12.497 1.00 0.00 O ATOM 341 CB PRO A 21 -8.147 -7.946 -15.361 1.00 0.00 C ATOM 342 CG PRO A 21 -6.631 -7.942 -15.259 1.00 0.00 C ATOM 343 CD PRO A 21 -6.180 -6.502 -15.076 1.00 0.00 C ATOM 0 HA PRO A 21 -9.425 -6.210 -15.500 1.00 0.00 H new ATOM 0 HB2 PRO A 21 -8.578 -8.734 -14.744 1.00 0.00 H new ATOM 0 HB3 PRO A 21 -8.469 -8.132 -16.386 1.00 0.00 H new ATOM 0 HG2 PRO A 21 -6.303 -8.554 -14.419 1.00 0.00 H new ATOM 0 HG3 PRO A 21 -6.187 -8.370 -16.158 1.00 0.00 H new ATOM 0 HD2 PRO A 21 -5.574 -6.388 -14.177 1.00 0.00 H new ATOM 0 HD3 PRO A 21 -5.570 -6.168 -15.916 1.00 0.00 H new ATOM 351 N GLN A 22 -10.471 -6.686 -13.372 1.00 0.00 N ATOM 352 CA GLN A 22 -11.134 -6.709 -12.080 1.00 0.00 C ATOM 353 C GLN A 22 -11.934 -8.003 -11.916 1.00 0.00 C ATOM 354 O GLN A 22 -13.147 -8.017 -12.121 1.00 0.00 O ATOM 355 CB GLN A 22 -12.032 -5.483 -11.902 1.00 0.00 C ATOM 356 CG GLN A 22 -12.697 -5.485 -10.524 1.00 0.00 C ATOM 357 CD GLN A 22 -13.500 -4.202 -10.301 1.00 0.00 C ATOM 358 OE1 GLN A 22 -14.698 -4.143 -10.524 1.00 0.00 O ATOM 359 NE2 GLN A 22 -12.776 -3.182 -9.849 1.00 0.00 N ATOM 0 H GLN A 22 -11.098 -6.752 -14.174 1.00 0.00 H new ATOM 0 HA GLN A 22 -10.371 -6.676 -11.302 1.00 0.00 H new ATOM 0 HB2 GLN A 22 -11.442 -4.575 -12.023 1.00 0.00 H new ATOM 0 HB3 GLN A 22 -12.797 -5.472 -12.679 1.00 0.00 H new ATOM 0 HG2 GLN A 22 -13.354 -6.350 -10.435 1.00 0.00 H new ATOM 0 HG3 GLN A 22 -11.936 -5.582 -9.749 1.00 0.00 H new ATOM 0 HE21 GLN A 22 -11.776 -3.300 -9.684 1.00 0.00 H new ATOM 0 HE22 GLN A 22 -13.220 -2.282 -9.668 1.00 0.00 H new ATOM 368 N GLN A 23 -11.222 -9.058 -11.549 1.00 0.00 N ATOM 369 CA GLN A 23 -11.850 -10.354 -11.356 1.00 0.00 C ATOM 370 C GLN A 23 -12.436 -10.862 -12.675 1.00 0.00 C ATOM 371 O GLN A 23 -13.372 -10.271 -13.211 1.00 0.00 O ATOM 372 CB GLN A 23 -12.925 -10.286 -10.269 1.00 0.00 C ATOM 373 CG GLN A 23 -13.340 -11.688 -9.820 1.00 0.00 C ATOM 374 CD GLN A 23 -14.835 -11.918 -10.052 1.00 0.00 C ATOM 375 OE1 GLN A 23 -15.246 -12.698 -10.896 1.00 0.00 O ATOM 376 NE2 GLN A 23 -15.623 -11.197 -9.260 1.00 0.00 N ATOM 0 H GLN A 23 -10.216 -9.042 -11.380 1.00 0.00 H new ATOM 0 HA GLN A 23 -11.088 -11.059 -11.024 1.00 0.00 H new ATOM 0 HB2 GLN A 23 -12.548 -9.723 -9.415 1.00 0.00 H new ATOM 0 HB3 GLN A 23 -13.795 -9.749 -10.646 1.00 0.00 H new ATOM 0 HG2 GLN A 23 -12.764 -12.434 -10.367 1.00 0.00 H new ATOM 0 HG3 GLN A 23 -13.108 -11.819 -8.763 1.00 0.00 H new ATOM 0 HE21 GLN A 23 -15.214 -10.563 -8.574 1.00 0.00 H new ATOM 0 HE22 GLN A 23 -16.637 -11.278 -9.338 1.00 0.00 H new ATOM 385 N ALA A 24 -11.861 -11.952 -13.160 1.00 0.00 N ATOM 386 CA ALA A 24 -12.314 -12.547 -14.406 1.00 0.00 C ATOM 387 C ALA A 24 -12.698 -14.007 -14.160 1.00 0.00 C ATOM 388 O ALA A 24 -11.936 -14.760 -13.556 1.00 0.00 O ATOM 389 CB ALA A 24 -11.222 -12.402 -15.468 1.00 0.00 C ATOM 0 H ALA A 24 -11.085 -12.439 -12.712 1.00 0.00 H new ATOM 0 HA ALA A 24 -13.200 -12.032 -14.777 1.00 0.00 H new ATOM 0 HB1 ALA A 24 -11.562 -12.848 -16.403 1.00 0.00 H new ATOM 0 HB2 ALA A 24 -11.008 -11.345 -15.627 1.00 0.00 H new ATOM 0 HB3 ALA A 24 -10.318 -12.909 -15.132 1.00 0.00 H new ATOM 395 N CYS A 25 -13.881 -14.363 -14.639 1.00 0.00 N ATOM 396 CA CYS A 25 -14.376 -15.720 -14.479 1.00 0.00 C ATOM 397 C CYS A 25 -13.736 -16.595 -15.558 1.00 0.00 C ATOM 398 O CYS A 25 -13.584 -16.167 -16.700 1.00 0.00 O ATOM 399 CB CYS A 25 -15.904 -15.774 -14.532 1.00 0.00 C ATOM 400 SG CYS A 25 -16.489 -17.435 -14.033 1.00 0.00 S ATOM 0 H CYS A 25 -14.511 -13.735 -15.138 1.00 0.00 H new ATOM 0 HA CYS A 25 -14.099 -16.098 -13.495 1.00 0.00 H new ATOM 0 HB2 CYS A 25 -16.326 -15.017 -13.871 1.00 0.00 H new ATOM 0 HB3 CYS A 25 -16.250 -15.545 -15.540 1.00 0.00 H new ATOM 0 HG CYS A 25 -17.788 -17.470 -14.079 1.00 0.00 H new TER 406 CYS A 25