USER MOD reduce.3.24.130724 H: found=0, std=0, add=208, rem=0, adj=9 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 Set 1.1: A 16 SER OG : rot -49:sc= -0.324 USER MOD Set 1.2: A 20 MET CE :methyl 161:sc= -0.0373 (180deg=-0.352) USER MOD Set 2.1: A 5 GLN : amide:sc= -3.96! C(o=-6.5!,f=-9.3!) USER MOD Set 2.2: A 25 CYS SG : rot 180:sc= -2.55 USER MOD Single : A 1 MET CE :methyl 154:sc= -0.103 (180deg=-0.604) USER MOD Single : A 1 MET N :NH3+ -126:sc= -0.87 (180deg=-1.06) USER MOD Single : A 3 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 6 TYR OH : rot 180:sc= 0 USER MOD Single : A 8 THR OG1 : rot -104:sc= 0.0393 USER MOD Single : A 10 SER OG : rot -74:sc= 0.326 USER MOD Single : A 17 THR OG1 : rot 40:sc= -1.55 USER MOD Single : A 22 GLN : amide:sc= -0.263 K(o=-0.26,f=-1.4!) USER MOD Single : A 23 GLN : amide:sc= -0.0502 X(o=-0.05,f=0) USER MOD ----------------------------------------------------------------- ATOM 1 N MET A 1 5.256 7.052 12.543 1.00 0.00 N ATOM 2 CA MET A 1 5.305 6.758 11.121 1.00 0.00 C ATOM 3 C MET A 1 4.722 5.374 10.827 1.00 0.00 C ATOM 4 O MET A 1 4.091 5.170 9.790 1.00 0.00 O ATOM 5 CB MET A 1 6.756 6.814 10.637 1.00 0.00 C ATOM 6 CG MET A 1 7.602 5.736 11.317 1.00 0.00 C ATOM 7 SD MET A 1 9.334 6.027 10.996 1.00 0.00 S ATOM 8 CE MET A 1 9.616 7.427 12.067 1.00 0.00 C ATOM 0 H1 MET A 1 4.768 7.958 12.694 1.00 0.00 H new ATOM 0 H2 MET A 1 4.741 6.295 13.036 1.00 0.00 H new ATOM 0 H3 MET A 1 6.224 7.114 12.918 1.00 0.00 H new ATOM 0 HA MET A 1 4.708 7.503 10.595 1.00 0.00 H new ATOM 0 HB2 MET A 1 6.788 6.679 9.556 1.00 0.00 H new ATOM 0 HB3 MET A 1 7.176 7.798 10.848 1.00 0.00 H new ATOM 0 HG2 MET A 1 7.417 5.741 12.391 1.00 0.00 H new ATOM 0 HG3 MET A 1 7.316 4.751 10.948 1.00 0.00 H new ATOM 0 HE1 MET A 1 10.667 7.459 12.355 1.00 0.00 H new ATOM 0 HE2 MET A 1 9.356 8.346 11.541 1.00 0.00 H new ATOM 0 HE3 MET A 1 8.997 7.333 12.960 1.00 0.00 H new ATOM 18 N ASP A 2 4.953 4.460 11.757 1.00 0.00 N ATOM 19 CA ASP A 2 4.458 3.101 11.610 1.00 0.00 C ATOM 20 C ASP A 2 2.935 3.100 11.749 1.00 0.00 C ATOM 21 O ASP A 2 2.254 2.264 11.156 1.00 0.00 O ATOM 22 CB ASP A 2 5.033 2.186 12.693 1.00 0.00 C ATOM 23 CG ASP A 2 6.279 1.401 12.282 1.00 0.00 C ATOM 24 OD1 ASP A 2 6.113 0.443 11.496 1.00 0.00 O ATOM 25 OD2 ASP A 2 7.371 1.776 12.763 1.00 0.00 O ATOM 0 H ASP A 2 5.476 4.633 12.615 1.00 0.00 H new ATOM 0 HA ASP A 2 4.763 2.735 10.630 1.00 0.00 H new ATOM 0 HB2 ASP A 2 5.275 2.790 13.567 1.00 0.00 H new ATOM 0 HB3 ASP A 2 4.261 1.479 12.998 1.00 0.00 H new ATOM 30 N LYS A 3 2.444 4.046 12.536 1.00 0.00 N ATOM 31 CA LYS A 3 1.013 4.165 12.760 1.00 0.00 C ATOM 32 C LYS A 3 0.373 4.885 11.571 1.00 0.00 C ATOM 33 O LYS A 3 -0.746 4.561 11.174 1.00 0.00 O ATOM 34 CB LYS A 3 0.736 4.836 14.107 1.00 0.00 C ATOM 35 CG LYS A 3 1.272 6.269 14.127 1.00 0.00 C ATOM 36 CD LYS A 3 0.131 7.283 14.017 1.00 0.00 C ATOM 37 CE LYS A 3 0.551 8.643 14.579 1.00 0.00 C ATOM 38 NZ LYS A 3 -0.301 9.013 15.730 1.00 0.00 N ATOM 0 H LYS A 3 3.011 4.737 13.026 1.00 0.00 H new ATOM 0 HA LYS A 3 0.553 3.179 12.821 1.00 0.00 H new ATOM 0 HB2 LYS A 3 -0.337 4.843 14.300 1.00 0.00 H new ATOM 0 HB3 LYS A 3 1.200 4.259 14.907 1.00 0.00 H new ATOM 0 HG2 LYS A 3 1.828 6.440 15.049 1.00 0.00 H new ATOM 0 HG3 LYS A 3 1.971 6.411 13.302 1.00 0.00 H new ATOM 0 HD2 LYS A 3 -0.164 7.392 12.973 1.00 0.00 H new ATOM 0 HD3 LYS A 3 -0.741 6.915 14.558 1.00 0.00 H new ATOM 0 HE2 LYS A 3 1.596 8.608 14.888 1.00 0.00 H new ATOM 0 HE3 LYS A 3 0.474 9.404 13.802 1.00 0.00 H new ATOM 0 HZ1 LYS A 3 -0.003 9.938 16.099 1.00 0.00 H new ATOM 0 HZ2 LYS A 3 -1.294 9.066 15.424 1.00 0.00 H new ATOM 0 HZ3 LYS A 3 -0.207 8.295 16.477 1.00 0.00 H new ATOM 52 N VAL A 4 1.109 5.848 11.037 1.00 0.00 N ATOM 53 CA VAL A 4 0.627 6.616 9.901 1.00 0.00 C ATOM 54 C VAL A 4 0.780 5.785 8.626 1.00 0.00 C ATOM 55 O VAL A 4 -0.036 5.887 7.712 1.00 0.00 O ATOM 56 CB VAL A 4 1.357 7.959 9.831 1.00 0.00 C ATOM 57 CG1 VAL A 4 0.884 8.777 8.628 1.00 0.00 C ATOM 58 CG2 VAL A 4 1.185 8.746 11.131 1.00 0.00 C ATOM 0 H VAL A 4 2.036 6.114 11.370 1.00 0.00 H new ATOM 0 HA VAL A 4 -0.433 6.842 10.015 1.00 0.00 H new ATOM 0 HB VAL A 4 2.420 7.756 9.702 1.00 0.00 H new ATOM 0 HG11 VAL A 4 1.418 9.727 8.601 1.00 0.00 H new ATOM 0 HG12 VAL A 4 1.083 8.223 7.711 1.00 0.00 H new ATOM 0 HG13 VAL A 4 -0.186 8.965 8.714 1.00 0.00 H new ATOM 0 HG21 VAL A 4 1.714 9.696 11.054 1.00 0.00 H new ATOM 0 HG22 VAL A 4 0.125 8.934 11.305 1.00 0.00 H new ATOM 0 HG23 VAL A 4 1.593 8.170 11.962 1.00 0.00 H new ATOM 68 N GLN A 5 1.832 4.979 8.606 1.00 0.00 N ATOM 69 CA GLN A 5 2.103 4.131 7.458 1.00 0.00 C ATOM 70 C GLN A 5 1.208 2.890 7.493 1.00 0.00 C ATOM 71 O GLN A 5 1.096 2.173 6.499 1.00 0.00 O ATOM 72 CB GLN A 5 3.581 3.739 7.402 1.00 0.00 C ATOM 73 CG GLN A 5 3.877 2.576 8.351 1.00 0.00 C ATOM 74 CD GLN A 5 3.541 1.235 7.695 1.00 0.00 C ATOM 75 OE1 GLN A 5 3.675 1.049 6.497 1.00 0.00 O ATOM 76 NE2 GLN A 5 3.098 0.313 8.545 1.00 0.00 N ATOM 0 H GLN A 5 2.506 4.896 9.367 1.00 0.00 H new ATOM 0 HA GLN A 5 1.876 4.694 6.553 1.00 0.00 H new ATOM 0 HB2 GLN A 5 3.848 3.458 6.383 1.00 0.00 H new ATOM 0 HB3 GLN A 5 4.199 4.597 7.669 1.00 0.00 H new ATOM 0 HG2 GLN A 5 4.929 2.592 8.635 1.00 0.00 H new ATOM 0 HG3 GLN A 5 3.297 2.692 9.267 1.00 0.00 H new ATOM 0 HE21 GLN A 5 3.009 0.534 9.537 1.00 0.00 H new ATOM 0 HE22 GLN A 5 2.847 -0.615 8.205 1.00 0.00 H new ATOM 85 N TYR A 6 0.595 2.674 8.647 1.00 0.00 N ATOM 86 CA TYR A 6 -0.286 1.532 8.824 1.00 0.00 C ATOM 87 C TYR A 6 -1.663 1.803 8.214 1.00 0.00 C ATOM 88 O TYR A 6 -2.285 0.902 7.653 1.00 0.00 O ATOM 89 CB TYR A 6 -0.439 1.348 10.335 1.00 0.00 C ATOM 90 CG TYR A 6 -1.564 0.391 10.735 1.00 0.00 C ATOM 91 CD1 TYR A 6 -2.881 0.781 10.602 1.00 0.00 C ATOM 92 CD2 TYR A 6 -1.262 -0.862 11.228 1.00 0.00 C ATOM 93 CE1 TYR A 6 -3.941 -0.119 10.978 1.00 0.00 C ATOM 94 CE2 TYR A 6 -2.321 -1.762 11.605 1.00 0.00 C ATOM 95 CZ TYR A 6 -3.608 -1.346 11.461 1.00 0.00 C ATOM 96 OH TYR A 6 -4.609 -2.196 11.816 1.00 0.00 O ATOM 0 H TYR A 6 0.691 3.270 9.469 1.00 0.00 H new ATOM 0 HA TYR A 6 0.126 0.650 8.335 1.00 0.00 H new ATOM 0 HB2 TYR A 6 0.502 0.977 10.743 1.00 0.00 H new ATOM 0 HB3 TYR A 6 -0.623 2.320 10.792 1.00 0.00 H new ATOM 0 HD1 TYR A 6 -3.117 1.762 10.216 1.00 0.00 H new ATOM 0 HD2 TYR A 6 -0.231 -1.168 11.331 1.00 0.00 H new ATOM 0 HE1 TYR A 6 -4.976 0.174 10.879 1.00 0.00 H new ATOM 0 HE2 TYR A 6 -2.098 -2.745 11.993 1.00 0.00 H new ATOM 0 HH TYR A 6 -4.224 -3.036 12.143 1.00 0.00 H new ATOM 106 N LEU A 7 -2.099 3.047 8.345 1.00 0.00 N ATOM 107 CA LEU A 7 -3.391 3.447 7.813 1.00 0.00 C ATOM 108 C LEU A 7 -3.279 3.632 6.298 1.00 0.00 C ATOM 109 O LEU A 7 -4.208 3.308 5.560 1.00 0.00 O ATOM 110 CB LEU A 7 -3.912 4.685 8.547 1.00 0.00 C ATOM 111 CG LEU A 7 -4.028 4.564 10.067 1.00 0.00 C ATOM 112 CD1 LEU A 7 -3.585 5.856 10.755 1.00 0.00 C ATOM 113 CD2 LEU A 7 -5.442 4.151 10.479 1.00 0.00 C ATOM 0 H LEU A 7 -1.581 3.791 8.812 1.00 0.00 H new ATOM 0 HA LEU A 7 -4.132 2.667 7.985 1.00 0.00 H new ATOM 0 HB2 LEU A 7 -3.253 5.523 8.318 1.00 0.00 H new ATOM 0 HB3 LEU A 7 -4.895 4.934 8.146 1.00 0.00 H new ATOM 0 HG LEU A 7 -3.353 3.775 10.399 1.00 0.00 H new ATOM 0 HD11 LEU A 7 -3.677 5.743 11.835 1.00 0.00 H new ATOM 0 HD12 LEU A 7 -2.546 6.067 10.500 1.00 0.00 H new ATOM 0 HD13 LEU A 7 -4.215 6.680 10.421 1.00 0.00 H new ATOM 0 HD21 LEU A 7 -5.496 4.072 11.565 1.00 0.00 H new ATOM 0 HD22 LEU A 7 -6.155 4.900 10.133 1.00 0.00 H new ATOM 0 HD23 LEU A 7 -5.684 3.186 10.033 1.00 0.00 H new ATOM 125 N THR A 8 -2.134 4.151 5.880 1.00 0.00 N ATOM 126 CA THR A 8 -1.889 4.383 4.467 1.00 0.00 C ATOM 127 C THR A 8 -1.479 3.080 3.777 1.00 0.00 C ATOM 128 O THR A 8 -1.158 3.078 2.589 1.00 0.00 O ATOM 129 CB THR A 8 -0.842 5.491 4.344 1.00 0.00 C ATOM 130 OG1 THR A 8 0.070 5.227 5.407 1.00 0.00 O ATOM 131 CG2 THR A 8 -1.410 6.873 4.676 1.00 0.00 C ATOM 0 H THR A 8 -1.365 4.417 6.495 1.00 0.00 H new ATOM 0 HA THR A 8 -2.794 4.714 3.957 1.00 0.00 H new ATOM 0 HB THR A 8 -0.438 5.498 3.331 1.00 0.00 H new ATOM 0 HG1 THR A 8 -0.083 5.865 6.135 1.00 0.00 H new ATOM 0 HG21 THR A 8 -0.626 7.623 4.573 1.00 0.00 H new ATOM 0 HG22 THR A 8 -2.226 7.105 3.992 1.00 0.00 H new ATOM 0 HG23 THR A 8 -1.783 6.877 5.700 1.00 0.00 H new ATOM 139 N ARG A 9 -1.502 2.005 4.550 1.00 0.00 N ATOM 140 CA ARG A 9 -1.136 0.699 4.028 1.00 0.00 C ATOM 141 C ARG A 9 -2.223 0.183 3.082 1.00 0.00 C ATOM 142 O ARG A 9 -1.934 -0.564 2.148 1.00 0.00 O ATOM 143 CB ARG A 9 -0.934 -0.310 5.160 1.00 0.00 C ATOM 144 CG ARG A 9 -2.277 -0.809 5.696 1.00 0.00 C ATOM 145 CD ARG A 9 -2.802 -1.976 4.858 1.00 0.00 C ATOM 146 NE ARG A 9 -2.709 -3.236 5.628 1.00 0.00 N ATOM 147 CZ ARG A 9 -3.448 -4.326 5.379 1.00 0.00 C ATOM 148 NH1 ARG A 9 -4.339 -4.316 4.378 1.00 0.00 N ATOM 149 NH2 ARG A 9 -3.296 -5.425 6.130 1.00 0.00 N ATOM 0 H ARG A 9 -1.769 2.011 5.535 1.00 0.00 H new ATOM 0 HA ARG A 9 -0.198 0.810 3.484 1.00 0.00 H new ATOM 0 HB2 ARG A 9 -0.346 -1.154 4.799 1.00 0.00 H new ATOM 0 HB3 ARG A 9 -0.366 0.152 5.967 1.00 0.00 H new ATOM 0 HG2 ARG A 9 -2.164 -1.123 6.734 1.00 0.00 H new ATOM 0 HG3 ARG A 9 -3.002 0.005 5.686 1.00 0.00 H new ATOM 0 HD2 ARG A 9 -3.837 -1.791 4.571 1.00 0.00 H new ATOM 0 HD3 ARG A 9 -2.226 -2.060 3.936 1.00 0.00 H new ATOM 0 HE ARG A 9 -2.040 -3.278 6.397 1.00 0.00 H new ATOM 0 HH11 ARG A 9 -4.454 -3.479 3.806 1.00 0.00 H new ATOM 0 HH12 ARG A 9 -4.902 -5.145 4.188 1.00 0.00 H new ATOM 0 HH21 ARG A 9 -2.618 -5.432 6.892 1.00 0.00 H new ATOM 0 HH22 ARG A 9 -3.859 -6.254 5.940 1.00 0.00 H new ATOM 163 N SER A 10 -3.450 0.601 3.357 1.00 0.00 N ATOM 164 CA SER A 10 -4.580 0.190 2.542 1.00 0.00 C ATOM 165 C SER A 10 -4.465 0.797 1.143 1.00 0.00 C ATOM 166 O SER A 10 -4.712 0.119 0.146 1.00 0.00 O ATOM 167 CB SER A 10 -5.904 0.600 3.191 1.00 0.00 C ATOM 168 OG SER A 10 -5.918 1.979 3.550 1.00 0.00 O ATOM 0 H SER A 10 -3.686 1.220 4.133 1.00 0.00 H new ATOM 0 HA SER A 10 -4.566 -0.897 2.461 1.00 0.00 H new ATOM 0 HB2 SER A 10 -6.724 0.396 2.502 1.00 0.00 H new ATOM 0 HB3 SER A 10 -6.076 -0.008 4.079 1.00 0.00 H new ATOM 0 HG SER A 10 -5.354 2.117 4.339 1.00 0.00 H new ATOM 174 N ALA A 11 -4.089 2.067 1.112 1.00 0.00 N ATOM 175 CA ALA A 11 -3.938 2.773 -0.149 1.00 0.00 C ATOM 176 C ALA A 11 -2.728 2.212 -0.900 1.00 0.00 C ATOM 177 O ALA A 11 -2.787 2.002 -2.110 1.00 0.00 O ATOM 178 CB ALA A 11 -3.814 4.274 0.118 1.00 0.00 C ATOM 0 H ALA A 11 -3.884 2.626 1.940 1.00 0.00 H new ATOM 0 HA ALA A 11 -4.815 2.626 -0.779 1.00 0.00 H new ATOM 0 HB1 ALA A 11 -3.701 4.804 -0.828 1.00 0.00 H new ATOM 0 HB2 ALA A 11 -4.710 4.628 0.627 1.00 0.00 H new ATOM 0 HB3 ALA A 11 -2.942 4.461 0.745 1.00 0.00 H new ATOM 184 N ILE A 12 -1.659 1.987 -0.151 1.00 0.00 N ATOM 185 CA ILE A 12 -0.437 1.455 -0.730 1.00 0.00 C ATOM 186 C ILE A 12 -0.661 -0.005 -1.131 1.00 0.00 C ATOM 187 O ILE A 12 -0.092 -0.477 -2.114 1.00 0.00 O ATOM 188 CB ILE A 12 0.741 1.656 0.225 1.00 0.00 C ATOM 189 CG1 ILE A 12 1.045 3.144 0.415 1.00 0.00 C ATOM 190 CG2 ILE A 12 1.969 0.876 -0.248 1.00 0.00 C ATOM 191 CD1 ILE A 12 1.459 3.792 -0.908 1.00 0.00 C ATOM 0 H ILE A 12 -1.614 2.163 0.853 1.00 0.00 H new ATOM 0 HA ILE A 12 -0.178 2.000 -1.638 1.00 0.00 H new ATOM 0 HB ILE A 12 0.462 1.257 1.200 1.00 0.00 H new ATOM 0 HG12 ILE A 12 0.166 3.651 0.813 1.00 0.00 H new ATOM 0 HG13 ILE A 12 1.842 3.265 1.149 1.00 0.00 H new ATOM 0 HG21 ILE A 12 2.792 1.036 0.448 1.00 0.00 H new ATOM 0 HG22 ILE A 12 1.731 -0.187 -0.290 1.00 0.00 H new ATOM 0 HG23 ILE A 12 2.260 1.222 -1.240 1.00 0.00 H new ATOM 0 HD11 ILE A 12 1.669 4.849 -0.745 1.00 0.00 H new ATOM 0 HD12 ILE A 12 2.353 3.299 -1.291 1.00 0.00 H new ATOM 0 HD13 ILE A 12 0.650 3.690 -1.632 1.00 0.00 H new ATOM 203 N ARG A 13 -1.493 -0.679 -0.350 1.00 0.00 N ATOM 204 CA ARG A 13 -1.799 -2.075 -0.611 1.00 0.00 C ATOM 205 C ARG A 13 -2.321 -2.246 -2.039 1.00 0.00 C ATOM 206 O ARG A 13 -1.898 -3.153 -2.754 1.00 0.00 O ATOM 207 CB ARG A 13 -2.845 -2.603 0.374 1.00 0.00 C ATOM 208 CG ARG A 13 -3.243 -4.040 0.031 1.00 0.00 C ATOM 209 CD ARG A 13 -4.743 -4.138 -0.257 1.00 0.00 C ATOM 210 NE ARG A 13 -5.445 -4.719 0.909 1.00 0.00 N ATOM 211 CZ ARG A 13 -6.764 -4.611 1.123 1.00 0.00 C ATOM 212 NH1 ARG A 13 -7.531 -3.944 0.250 1.00 0.00 N ATOM 213 NH2 ARG A 13 -7.315 -5.170 2.209 1.00 0.00 N ATOM 0 H ARG A 13 -1.964 -0.284 0.464 1.00 0.00 H new ATOM 0 HA ARG A 13 -0.878 -2.645 -0.486 1.00 0.00 H new ATOM 0 HB2 ARG A 13 -2.447 -2.564 1.388 1.00 0.00 H new ATOM 0 HB3 ARG A 13 -3.727 -1.962 0.352 1.00 0.00 H new ATOM 0 HG2 ARG A 13 -2.679 -4.380 -0.837 1.00 0.00 H new ATOM 0 HG3 ARG A 13 -2.984 -4.701 0.858 1.00 0.00 H new ATOM 0 HD2 ARG A 13 -5.145 -3.149 -0.478 1.00 0.00 H new ATOM 0 HD3 ARG A 13 -4.913 -4.756 -1.139 1.00 0.00 H new ATOM 0 HE ARG A 13 -4.890 -5.234 1.593 1.00 0.00 H new ATOM 0 HH11 ARG A 13 -7.111 -3.519 -0.577 1.00 0.00 H new ATOM 0 HH12 ARG A 13 -8.535 -3.861 0.412 1.00 0.00 H new ATOM 0 HH21 ARG A 13 -6.731 -5.678 2.873 1.00 0.00 H new ATOM 0 HH22 ARG A 13 -8.319 -5.088 2.371 1.00 0.00 H new ATOM 227 N ARG A 14 -3.232 -1.359 -2.412 1.00 0.00 N ATOM 228 CA ARG A 14 -3.816 -1.400 -3.742 1.00 0.00 C ATOM 229 C ARG A 14 -2.840 -0.822 -4.768 1.00 0.00 C ATOM 230 O ARG A 14 -2.778 -1.291 -5.904 1.00 0.00 O ATOM 231 CB ARG A 14 -5.126 -0.611 -3.793 1.00 0.00 C ATOM 232 CG ARG A 14 -5.894 -0.907 -5.082 1.00 0.00 C ATOM 233 CD ARG A 14 -7.253 -0.203 -5.085 1.00 0.00 C ATOM 234 NE ARG A 14 -7.099 1.192 -5.555 1.00 0.00 N ATOM 235 CZ ARG A 14 -7.093 1.553 -6.846 1.00 0.00 C ATOM 236 NH1 ARG A 14 -7.232 0.625 -7.802 1.00 0.00 N ATOM 237 NH2 ARG A 14 -6.947 2.843 -7.180 1.00 0.00 N ATOM 0 H ARG A 14 -3.580 -0.608 -1.816 1.00 0.00 H new ATOM 0 HA ARG A 14 -4.024 -2.443 -3.981 1.00 0.00 H new ATOM 0 HB2 ARG A 14 -5.743 -0.867 -2.931 1.00 0.00 H new ATOM 0 HB3 ARG A 14 -4.915 0.456 -3.728 1.00 0.00 H new ATOM 0 HG2 ARG A 14 -5.309 -0.580 -5.941 1.00 0.00 H new ATOM 0 HG3 ARG A 14 -6.037 -1.983 -5.185 1.00 0.00 H new ATOM 0 HD2 ARG A 14 -7.948 -0.739 -5.732 1.00 0.00 H new ATOM 0 HD3 ARG A 14 -7.679 -0.213 -4.082 1.00 0.00 H new ATOM 0 HE ARG A 14 -6.991 1.924 -4.853 1.00 0.00 H new ATOM 0 HH11 ARG A 14 -7.342 -0.357 -7.548 1.00 0.00 H new ATOM 0 HH12 ARG A 14 -7.227 0.900 -8.784 1.00 0.00 H new ATOM 0 HH21 ARG A 14 -6.841 3.549 -6.452 1.00 0.00 H new ATOM 0 HH22 ARG A 14 -6.942 3.118 -8.162 1.00 0.00 H new ATOM 251 N ALA A 15 -2.101 0.187 -4.332 1.00 0.00 N ATOM 252 CA ALA A 15 -1.131 0.834 -5.199 1.00 0.00 C ATOM 253 C ALA A 15 0.117 -0.044 -5.306 1.00 0.00 C ATOM 254 O ALA A 15 1.028 0.257 -6.075 1.00 0.00 O ATOM 255 CB ALA A 15 -0.816 2.231 -4.660 1.00 0.00 C ATOM 0 H ALA A 15 -2.154 0.573 -3.389 1.00 0.00 H new ATOM 0 HA ALA A 15 -1.536 0.955 -6.204 1.00 0.00 H new ATOM 0 HB1 ALA A 15 -0.088 2.716 -5.310 1.00 0.00 H new ATOM 0 HB2 ALA A 15 -1.730 2.825 -4.631 1.00 0.00 H new ATOM 0 HB3 ALA A 15 -0.405 2.149 -3.654 1.00 0.00 H new ATOM 261 N SER A 16 0.118 -1.113 -4.523 1.00 0.00 N ATOM 262 CA SER A 16 1.239 -2.038 -4.519 1.00 0.00 C ATOM 263 C SER A 16 0.783 -3.414 -5.008 1.00 0.00 C ATOM 264 O SER A 16 1.450 -4.417 -4.758 1.00 0.00 O ATOM 265 CB SER A 16 1.858 -2.147 -3.125 1.00 0.00 C ATOM 266 OG SER A 16 3.138 -2.774 -3.157 1.00 0.00 O ATOM 0 H SER A 16 -0.640 -1.359 -3.887 1.00 0.00 H new ATOM 0 HA SER A 16 2.002 -1.654 -5.196 1.00 0.00 H new ATOM 0 HB2 SER A 16 1.953 -1.151 -2.691 1.00 0.00 H new ATOM 0 HB3 SER A 16 1.192 -2.715 -2.476 1.00 0.00 H new ATOM 0 HG SER A 16 3.084 -3.600 -3.681 1.00 0.00 H new ATOM 272 N THR A 17 -0.350 -3.418 -5.695 1.00 0.00 N ATOM 273 CA THR A 17 -0.903 -4.655 -6.220 1.00 0.00 C ATOM 274 C THR A 17 -1.059 -4.566 -7.739 1.00 0.00 C ATOM 275 O THR A 17 -1.960 -5.178 -8.311 1.00 0.00 O ATOM 276 CB THR A 17 -2.218 -4.933 -5.489 1.00 0.00 C ATOM 277 OG1 THR A 17 -2.815 -3.647 -5.347 1.00 0.00 O ATOM 278 CG2 THR A 17 -1.999 -5.404 -4.050 1.00 0.00 C ATOM 0 H THR A 17 -0.900 -2.584 -5.900 1.00 0.00 H new ATOM 0 HA THR A 17 -0.232 -5.495 -6.042 1.00 0.00 H new ATOM 0 HB THR A 17 -2.785 -5.687 -6.035 1.00 0.00 H new ATOM 0 HG1 THR A 17 -2.670 -3.127 -6.165 1.00 0.00 H new ATOM 0 HG21 THR A 17 -2.963 -5.587 -3.576 1.00 0.00 H new ATOM 0 HG22 THR A 17 -1.416 -6.325 -4.053 1.00 0.00 H new ATOM 0 HG23 THR A 17 -1.462 -4.636 -3.494 1.00 0.00 H new ATOM 286 N ILE A 18 -0.167 -3.800 -8.350 1.00 0.00 N ATOM 287 CA ILE A 18 -0.195 -3.624 -9.792 1.00 0.00 C ATOM 288 C ILE A 18 1.204 -3.874 -10.359 1.00 0.00 C ATOM 289 O ILE A 18 1.355 -4.562 -11.368 1.00 0.00 O ATOM 290 CB ILE A 18 -0.768 -2.252 -10.153 1.00 0.00 C ATOM 291 CG1 ILE A 18 0.050 -1.130 -9.510 1.00 0.00 C ATOM 292 CG2 ILE A 18 -2.250 -2.163 -9.786 1.00 0.00 C ATOM 293 CD1 ILE A 18 -0.176 -1.083 -7.998 1.00 0.00 C ATOM 0 H ILE A 18 0.579 -3.294 -7.873 1.00 0.00 H new ATOM 0 HA ILE A 18 -0.861 -4.354 -10.252 1.00 0.00 H new ATOM 0 HB ILE A 18 -0.696 -2.125 -11.233 1.00 0.00 H new ATOM 0 HG12 ILE A 18 1.109 -1.282 -9.718 1.00 0.00 H new ATOM 0 HG13 ILE A 18 -0.228 -0.173 -9.953 1.00 0.00 H new ATOM 0 HG21 ILE A 18 -2.632 -1.178 -10.053 1.00 0.00 H new ATOM 0 HG22 ILE A 18 -2.806 -2.927 -10.329 1.00 0.00 H new ATOM 0 HG23 ILE A 18 -2.369 -2.320 -8.714 1.00 0.00 H new ATOM 0 HD11 ILE A 18 0.417 -0.277 -7.566 1.00 0.00 H new ATOM 0 HD12 ILE A 18 -1.232 -0.906 -7.793 1.00 0.00 H new ATOM 0 HD13 ILE A 18 0.126 -2.032 -7.555 1.00 0.00 H new ATOM 305 N GLU A 19 2.192 -3.303 -9.686 1.00 0.00 N ATOM 306 CA GLU A 19 3.573 -3.456 -10.110 1.00 0.00 C ATOM 307 C GLU A 19 4.507 -2.706 -9.158 1.00 0.00 C ATOM 308 O GLU A 19 5.080 -1.681 -9.524 1.00 0.00 O ATOM 309 CB GLU A 19 3.761 -2.978 -11.551 1.00 0.00 C ATOM 310 CG GLU A 19 3.435 -1.489 -11.682 1.00 0.00 C ATOM 311 CD GLU A 19 2.889 -1.167 -13.074 1.00 0.00 C ATOM 312 OE1 GLU A 19 3.311 -1.862 -14.024 1.00 0.00 O ATOM 313 OE2 GLU A 19 2.061 -0.234 -13.158 1.00 0.00 O ATOM 0 H GLU A 19 2.063 -2.733 -8.850 1.00 0.00 H new ATOM 0 HA GLU A 19 3.827 -4.516 -10.077 1.00 0.00 H new ATOM 0 HB2 GLU A 19 4.789 -3.158 -11.866 1.00 0.00 H new ATOM 0 HB3 GLU A 19 3.118 -3.555 -12.216 1.00 0.00 H new ATOM 0 HG2 GLU A 19 2.703 -1.206 -10.926 1.00 0.00 H new ATOM 0 HG3 GLU A 19 4.332 -0.899 -11.494 1.00 0.00 H new ATOM 320 N MET A 20 4.631 -3.245 -7.954 1.00 0.00 N ATOM 321 CA MET A 20 5.485 -2.640 -6.947 1.00 0.00 C ATOM 322 C MET A 20 6.478 -3.659 -6.385 1.00 0.00 C ATOM 323 O MET A 20 6.199 -4.857 -6.366 1.00 0.00 O ATOM 324 CB MET A 20 4.622 -2.087 -5.810 1.00 0.00 C ATOM 325 CG MET A 20 4.527 -0.562 -5.886 1.00 0.00 C ATOM 326 SD MET A 20 3.840 0.083 -4.370 1.00 0.00 S ATOM 327 CE MET A 20 5.268 -0.041 -3.305 1.00 0.00 C ATOM 0 H MET A 20 4.154 -4.095 -7.653 1.00 0.00 H new ATOM 0 HA MET A 20 6.048 -1.832 -7.414 1.00 0.00 H new ATOM 0 HB2 MET A 20 3.623 -2.520 -5.863 1.00 0.00 H new ATOM 0 HB3 MET A 20 5.047 -2.381 -4.850 1.00 0.00 H new ATOM 0 HG2 MET A 20 5.516 -0.136 -6.057 1.00 0.00 H new ATOM 0 HG3 MET A 20 3.903 -0.270 -6.731 1.00 0.00 H new ATOM 0 HE1 MET A 20 5.136 0.611 -2.441 1.00 0.00 H new ATOM 0 HE2 MET A 20 5.382 -1.071 -2.968 1.00 0.00 H new ATOM 0 HE3 MET A 20 6.159 0.262 -3.855 1.00 0.00 H new ATOM 337 N PRO A 21 7.646 -3.133 -5.928 1.00 0.00 N ATOM 338 CA PRO A 21 8.681 -3.984 -5.367 1.00 0.00 C ATOM 339 C PRO A 21 8.303 -4.453 -3.961 1.00 0.00 C ATOM 340 O PRO A 21 8.958 -4.091 -2.985 1.00 0.00 O ATOM 341 CB PRO A 21 9.943 -3.136 -5.392 1.00 0.00 C ATOM 342 CG PRO A 21 9.475 -1.697 -5.530 1.00 0.00 C ATOM 343 CD PRO A 21 8.010 -1.719 -5.934 1.00 0.00 C ATOM 0 HA PRO A 21 8.824 -4.904 -5.935 1.00 0.00 H new ATOM 0 HB2 PRO A 21 10.523 -3.272 -4.479 1.00 0.00 H new ATOM 0 HB3 PRO A 21 10.587 -3.419 -6.225 1.00 0.00 H new ATOM 0 HG2 PRO A 21 9.603 -1.162 -4.589 1.00 0.00 H new ATOM 0 HG3 PRO A 21 10.069 -1.173 -6.278 1.00 0.00 H new ATOM 0 HD2 PRO A 21 7.398 -1.149 -5.235 1.00 0.00 H new ATOM 0 HD3 PRO A 21 7.864 -1.277 -6.919 1.00 0.00 H new ATOM 351 N GLN A 22 7.248 -5.252 -3.902 1.00 0.00 N ATOM 352 CA GLN A 22 6.775 -5.775 -2.632 1.00 0.00 C ATOM 353 C GLN A 22 6.883 -4.704 -1.544 1.00 0.00 C ATOM 354 O GLN A 22 7.913 -4.588 -0.882 1.00 0.00 O ATOM 355 CB GLN A 22 7.545 -7.037 -2.237 1.00 0.00 C ATOM 356 CG GLN A 22 6.587 -8.186 -1.916 1.00 0.00 C ATOM 357 CD GLN A 22 6.942 -8.838 -0.578 1.00 0.00 C ATOM 358 OE1 GLN A 22 7.473 -8.214 0.325 1.00 0.00 O ATOM 359 NE2 GLN A 22 6.620 -10.126 -0.503 1.00 0.00 N ATOM 0 H GLN A 22 6.707 -5.550 -4.714 1.00 0.00 H new ATOM 0 HA GLN A 22 5.726 -6.049 -2.743 1.00 0.00 H new ATOM 0 HB2 GLN A 22 8.211 -7.330 -3.049 1.00 0.00 H new ATOM 0 HB3 GLN A 22 8.172 -6.828 -1.370 1.00 0.00 H new ATOM 0 HG2 GLN A 22 5.564 -7.812 -1.882 1.00 0.00 H new ATOM 0 HG3 GLN A 22 6.628 -8.931 -2.710 1.00 0.00 H new ATOM 0 HE21 GLN A 22 6.177 -10.588 -1.297 1.00 0.00 H new ATOM 0 HE22 GLN A 22 6.816 -10.652 0.349 1.00 0.00 H new ATOM 368 N GLN A 23 5.805 -3.948 -1.394 1.00 0.00 N ATOM 369 CA GLN A 23 5.765 -2.891 -0.398 1.00 0.00 C ATOM 370 C GLN A 23 6.467 -3.343 0.884 1.00 0.00 C ATOM 371 O GLN A 23 6.386 -4.510 1.263 1.00 0.00 O ATOM 372 CB GLN A 23 4.325 -2.461 -0.112 1.00 0.00 C ATOM 373 CG GLN A 23 3.528 -3.601 0.525 1.00 0.00 C ATOM 374 CD GLN A 23 2.526 -3.065 1.549 1.00 0.00 C ATOM 375 OE1 GLN A 23 1.321 -3.129 1.368 1.00 0.00 O ATOM 376 NE2 GLN A 23 3.088 -2.533 2.630 1.00 0.00 N ATOM 0 H GLN A 23 4.953 -4.047 -1.946 1.00 0.00 H new ATOM 0 HA GLN A 23 6.296 -2.025 -0.794 1.00 0.00 H new ATOM 0 HB2 GLN A 23 4.325 -1.597 0.553 1.00 0.00 H new ATOM 0 HB3 GLN A 23 3.844 -2.150 -1.039 1.00 0.00 H new ATOM 0 HG2 GLN A 23 3.000 -4.157 -0.249 1.00 0.00 H new ATOM 0 HG3 GLN A 23 4.210 -4.300 1.010 1.00 0.00 H new ATOM 0 HE21 GLN A 23 4.104 -2.511 2.718 1.00 0.00 H new ATOM 0 HE22 GLN A 23 2.503 -2.146 3.371 1.00 0.00 H new ATOM 385 N ALA A 24 7.141 -2.394 1.518 1.00 0.00 N ATOM 386 CA ALA A 24 7.857 -2.680 2.749 1.00 0.00 C ATOM 387 C ALA A 24 7.160 -1.975 3.915 1.00 0.00 C ATOM 388 O ALA A 24 6.691 -2.625 4.848 1.00 0.00 O ATOM 389 CB ALA A 24 9.319 -2.254 2.601 1.00 0.00 C ATOM 0 H ALA A 24 7.206 -1.426 1.202 1.00 0.00 H new ATOM 0 HA ALA A 24 7.849 -3.750 2.957 1.00 0.00 H new ATOM 0 HB1 ALA A 24 9.856 -2.469 3.525 1.00 0.00 H new ATOM 0 HB2 ALA A 24 9.777 -2.804 1.779 1.00 0.00 H new ATOM 0 HB3 ALA A 24 9.367 -1.185 2.393 1.00 0.00 H new ATOM 395 N CYS A 25 7.113 -0.654 3.823 1.00 0.00 N ATOM 396 CA CYS A 25 6.481 0.147 4.858 1.00 0.00 C ATOM 397 C CYS A 25 5.615 1.211 4.180 1.00 0.00 C ATOM 398 O CYS A 25 4.468 0.949 3.824 1.00 0.00 O ATOM 399 CB CYS A 25 7.512 0.766 5.803 1.00 0.00 C ATOM 400 SG CYS A 25 6.728 1.174 7.405 1.00 0.00 S ATOM 0 H CYS A 25 7.502 -0.118 3.047 1.00 0.00 H new ATOM 0 HA CYS A 25 5.852 -0.489 5.481 1.00 0.00 H new ATOM 0 HB2 CYS A 25 8.337 0.071 5.959 1.00 0.00 H new ATOM 0 HB3 CYS A 25 7.933 1.666 5.355 1.00 0.00 H new ATOM 0 HG CYS A 25 7.613 1.697 8.201 1.00 0.00 H new TER 406 CYS A 25