USER MOD reduce.3.24.130724 H: found=0, std=0, add=295, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 290 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 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 1 HIS N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 5 THR OG1 : rot 180:sc= 0 USER MOD Single : A 7 THR OG1 : rot 180:sc= 0 USER MOD Single : A 8 SER OG : rot -59:sc= 1.18 USER MOD Single : A 11 SER OG : rot 180:sc= 0 USER MOD Single : A 12 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 13 GLN : amide:sc= -0.572 K(o=-0.57,f=-0.04) USER MOD Single : A 14 MET CE :methyl -165:sc= -0.062 (180deg=-0.372) USER MOD Single : A 27 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 31 HIS : no HE2:sc= -1.34 X(o=-1.3,f=-1.5) USER MOD Single : A 32 LYS NZ :NH3+ 163:sc= -0.023 (180deg=-0.205) USER MOD Single : A 33 TYR OH : rot 52:sc= 0.835 USER MOD Single : A 37 HIS : no HD1:sc= -0.18 X(o=-0.18,f=-2.2e-05) USER MOD ----------------------------------------------------------------- ATOM 1 N HIS A 1 -3.592 13.127 9.979 1.00 0.00 N ATOM 2 CA HIS A 1 -4.917 13.046 10.559 1.00 0.00 C ATOM 3 C HIS A 1 -5.802 12.127 9.730 1.00 0.00 C ATOM 4 O HIS A 1 -6.025 12.362 8.539 1.00 0.00 O ATOM 5 CB HIS A 1 -5.544 14.445 10.694 1.00 0.00 C ATOM 6 CG HIS A 1 -6.884 14.457 11.384 1.00 0.00 C ATOM 7 ND1 HIS A 1 -7.049 14.273 12.739 1.00 0.00 N ATOM 8 CD2 HIS A 1 -8.130 14.628 10.877 1.00 0.00 C ATOM 9 CE1 HIS A 1 -8.350 14.336 13.017 1.00 0.00 C ATOM 10 NE2 HIS A 1 -9.059 14.552 11.916 1.00 0.00 N ATOM 0 H1 HIS A 1 -2.999 13.758 10.555 1.00 0.00 H new ATOM 0 H2 HIS A 1 -3.166 12.179 9.953 1.00 0.00 H new ATOM 0 H3 HIS A 1 -3.659 13.503 9.012 1.00 0.00 H new ATOM 0 HA HIS A 1 -4.830 12.624 11.560 1.00 0.00 H new ATOM 0 HB2 HIS A 1 -4.858 15.087 11.246 1.00 0.00 H new ATOM 0 HB3 HIS A 1 -5.656 14.878 9.700 1.00 0.00 H new ATOM 0 HD2 HIS A 1 -8.366 14.796 9.837 1.00 0.00 H new ATOM 0 HE1 HIS A 1 -8.771 14.226 14.005 1.00 0.00 H new ATOM 0 HE2 HIS A 1 -10.072 14.643 11.844 1.00 0.00 H new ATOM 18 N GLY A 2 -6.300 11.107 10.360 1.00 0.00 N ATOM 19 CA GLY A 2 -7.128 10.155 9.698 1.00 0.00 C ATOM 20 C GLY A 2 -6.661 8.761 9.988 1.00 0.00 C ATOM 21 O GLY A 2 -5.499 8.556 10.407 1.00 0.00 O ATOM 0 H GLY A 2 -6.141 10.914 11.349 1.00 0.00 H new ATOM 0 HA2 GLY A 2 -8.161 10.274 10.024 1.00 0.00 H new ATOM 0 HA3 GLY A 2 -7.111 10.334 8.623 1.00 0.00 H new ATOM 25 N GLU A 3 -7.530 7.813 9.781 1.00 0.00 N ATOM 26 CA GLU A 3 -7.236 6.432 10.035 1.00 0.00 C ATOM 27 C GLU A 3 -6.623 5.801 8.803 1.00 0.00 C ATOM 28 O GLU A 3 -7.313 5.572 7.789 1.00 0.00 O ATOM 29 CB GLU A 3 -8.503 5.675 10.443 1.00 0.00 C ATOM 30 CG GLU A 3 -9.144 6.177 11.729 1.00 0.00 C ATOM 31 CD GLU A 3 -8.241 6.040 12.930 1.00 0.00 C ATOM 32 OE1 GLU A 3 -8.185 4.948 13.524 1.00 0.00 O ATOM 33 OE2 GLU A 3 -7.601 7.030 13.330 1.00 0.00 O ATOM 0 H GLU A 3 -8.472 7.979 9.427 1.00 0.00 H new ATOM 0 HA GLU A 3 -6.523 6.374 10.858 1.00 0.00 H new ATOM 0 HB2 GLU A 3 -9.231 5.747 9.635 1.00 0.00 H new ATOM 0 HB3 GLU A 3 -8.260 4.619 10.560 1.00 0.00 H new ATOM 0 HG2 GLU A 3 -9.420 7.224 11.606 1.00 0.00 H new ATOM 0 HG3 GLU A 3 -10.066 5.624 11.909 1.00 0.00 H new ATOM 40 N GLY A 4 -5.333 5.551 8.871 1.00 0.00 N ATOM 41 CA GLY A 4 -4.629 4.932 7.782 1.00 0.00 C ATOM 42 C GLY A 4 -4.936 3.462 7.724 1.00 0.00 C ATOM 43 O GLY A 4 -4.213 2.638 8.281 1.00 0.00 O ATOM 0 H GLY A 4 -4.751 5.771 9.679 1.00 0.00 H new ATOM 0 HA2 GLY A 4 -4.912 5.406 6.842 1.00 0.00 H new ATOM 0 HA3 GLY A 4 -3.556 5.081 7.904 1.00 0.00 H new ATOM 47 N THR A 5 -6.026 3.150 7.094 1.00 0.00 N ATOM 48 CA THR A 5 -6.497 1.816 6.979 1.00 0.00 C ATOM 49 C THR A 5 -6.032 1.222 5.658 1.00 0.00 C ATOM 50 O THR A 5 -6.466 1.647 4.580 1.00 0.00 O ATOM 51 CB THR A 5 -8.027 1.823 7.061 1.00 0.00 C ATOM 52 OG1 THR A 5 -8.401 2.578 8.229 1.00 0.00 O ATOM 53 CG2 THR A 5 -8.578 0.412 7.186 1.00 0.00 C ATOM 0 H THR A 5 -6.624 3.838 6.636 1.00 0.00 H new ATOM 0 HA THR A 5 -6.099 1.205 7.789 1.00 0.00 H new ATOM 0 HB THR A 5 -8.434 2.265 6.152 1.00 0.00 H new ATOM 0 HG1 THR A 5 -9.378 2.600 8.305 1.00 0.00 H new ATOM 0 HG21 THR A 5 -9.666 0.450 7.242 1.00 0.00 H new ATOM 0 HG22 THR A 5 -8.280 -0.173 6.316 1.00 0.00 H new ATOM 0 HG23 THR A 5 -8.184 -0.054 8.089 1.00 0.00 H new ATOM 61 N PHE A 6 -5.140 0.282 5.743 1.00 0.00 N ATOM 62 CA PHE A 6 -4.586 -0.347 4.578 1.00 0.00 C ATOM 63 C PHE A 6 -5.399 -1.574 4.235 1.00 0.00 C ATOM 64 O PHE A 6 -5.550 -2.477 5.053 1.00 0.00 O ATOM 65 CB PHE A 6 -3.116 -0.723 4.811 1.00 0.00 C ATOM 66 CG PHE A 6 -2.226 0.448 5.130 1.00 0.00 C ATOM 67 CD1 PHE A 6 -1.709 1.238 4.118 1.00 0.00 C ATOM 68 CD2 PHE A 6 -1.902 0.754 6.442 1.00 0.00 C ATOM 69 CE1 PHE A 6 -0.890 2.309 4.407 1.00 0.00 C ATOM 70 CE2 PHE A 6 -1.083 1.823 6.737 1.00 0.00 C ATOM 71 CZ PHE A 6 -0.576 2.604 5.719 1.00 0.00 C ATOM 0 H PHE A 6 -4.773 -0.073 6.626 1.00 0.00 H new ATOM 0 HA PHE A 6 -4.624 0.354 3.744 1.00 0.00 H new ATOM 0 HB2 PHE A 6 -3.061 -1.441 5.629 1.00 0.00 H new ATOM 0 HB3 PHE A 6 -2.735 -1.224 3.921 1.00 0.00 H new ATOM 0 HD1 PHE A 6 -1.950 1.013 3.090 1.00 0.00 H new ATOM 0 HD2 PHE A 6 -2.296 0.147 7.244 1.00 0.00 H new ATOM 0 HE1 PHE A 6 -0.494 2.917 3.607 1.00 0.00 H new ATOM 0 HE2 PHE A 6 -0.838 2.049 7.764 1.00 0.00 H new ATOM 0 HZ PHE A 6 0.064 3.443 5.947 1.00 0.00 H new ATOM 81 N THR A 7 -5.949 -1.585 3.063 1.00 0.00 N ATOM 82 CA THR A 7 -6.733 -2.692 2.603 1.00 0.00 C ATOM 83 C THR A 7 -5.902 -3.479 1.581 1.00 0.00 C ATOM 84 O THR A 7 -5.326 -2.883 0.652 1.00 0.00 O ATOM 85 CB THR A 7 -8.040 -2.165 1.970 1.00 0.00 C ATOM 86 OG1 THR A 7 -8.672 -1.256 2.899 1.00 0.00 O ATOM 87 CG2 THR A 7 -8.997 -3.307 1.649 1.00 0.00 C ATOM 0 H THR A 7 -5.868 -0.822 2.391 1.00 0.00 H new ATOM 0 HA THR A 7 -6.999 -3.351 3.430 1.00 0.00 H new ATOM 0 HB THR A 7 -7.797 -1.654 1.038 1.00 0.00 H new ATOM 0 HG1 THR A 7 -9.502 -0.913 2.508 1.00 0.00 H new ATOM 0 HG21 THR A 7 -9.907 -2.905 1.205 1.00 0.00 H new ATOM 0 HG22 THR A 7 -8.523 -3.993 0.947 1.00 0.00 H new ATOM 0 HG23 THR A 7 -9.246 -3.842 2.566 1.00 0.00 H new ATOM 95 N SER A 8 -5.791 -4.780 1.773 1.00 0.00 N ATOM 96 CA SER A 8 -4.984 -5.611 0.909 1.00 0.00 C ATOM 97 C SER A 8 -5.544 -5.631 -0.493 1.00 0.00 C ATOM 98 O SER A 8 -6.760 -5.810 -0.694 1.00 0.00 O ATOM 99 CB SER A 8 -4.876 -7.041 1.453 1.00 0.00 C ATOM 100 OG SER A 8 -3.918 -7.815 0.723 1.00 0.00 O ATOM 0 H SER A 8 -6.255 -5.285 2.528 1.00 0.00 H new ATOM 0 HA SER A 8 -3.983 -5.179 0.881 1.00 0.00 H new ATOM 0 HB2 SER A 8 -4.593 -7.010 2.505 1.00 0.00 H new ATOM 0 HB3 SER A 8 -5.851 -7.525 1.400 1.00 0.00 H new ATOM 0 HG SER A 8 -4.178 -7.852 -0.221 1.00 0.00 H new ATOM 106 N ASP A 9 -4.651 -5.389 -1.449 1.00 0.00 N ATOM 107 CA ASP A 9 -4.932 -5.446 -2.879 1.00 0.00 C ATOM 108 C ASP A 9 -5.972 -4.428 -3.278 1.00 0.00 C ATOM 109 O ASP A 9 -6.615 -4.565 -4.315 1.00 0.00 O ATOM 110 CB ASP A 9 -5.357 -6.862 -3.297 1.00 0.00 C ATOM 111 CG ASP A 9 -4.266 -7.888 -3.101 1.00 0.00 C ATOM 112 OD1 ASP A 9 -4.031 -8.314 -1.945 1.00 0.00 O ATOM 113 OD2 ASP A 9 -3.615 -8.294 -4.097 1.00 0.00 O ATOM 0 H ASP A 9 -3.683 -5.141 -1.243 1.00 0.00 H new ATOM 0 HA ASP A 9 -4.011 -5.198 -3.408 1.00 0.00 H new ATOM 0 HB2 ASP A 9 -6.234 -7.157 -2.720 1.00 0.00 H new ATOM 0 HB3 ASP A 9 -5.654 -6.851 -4.346 1.00 0.00 H new ATOM 118 N LEU A 10 -6.088 -3.370 -2.479 1.00 0.00 N ATOM 119 CA LEU A 10 -7.062 -2.320 -2.716 1.00 0.00 C ATOM 120 C LEU A 10 -6.730 -1.636 -4.027 1.00 0.00 C ATOM 121 O LEU A 10 -7.610 -1.397 -4.858 1.00 0.00 O ATOM 122 CB LEU A 10 -7.017 -1.323 -1.531 1.00 0.00 C ATOM 123 CG LEU A 10 -8.119 -0.230 -1.412 1.00 0.00 C ATOM 124 CD1 LEU A 10 -7.987 0.851 -2.467 1.00 0.00 C ATOM 125 CD2 LEU A 10 -9.504 -0.853 -1.466 1.00 0.00 C ATOM 0 H LEU A 10 -5.509 -3.221 -1.653 1.00 0.00 H new ATOM 0 HA LEU A 10 -8.071 -2.728 -2.785 1.00 0.00 H new ATOM 0 HB2 LEU A 10 -7.034 -1.907 -0.611 1.00 0.00 H new ATOM 0 HB3 LEU A 10 -6.054 -0.814 -1.567 1.00 0.00 H new ATOM 0 HG LEU A 10 -7.979 0.249 -0.443 1.00 0.00 H new ATOM 0 HD11 LEU A 10 -8.781 1.586 -2.336 1.00 0.00 H new ATOM 0 HD12 LEU A 10 -7.019 1.341 -2.366 1.00 0.00 H new ATOM 0 HD13 LEU A 10 -8.066 0.404 -3.458 1.00 0.00 H new ATOM 0 HD21 LEU A 10 -10.258 -0.071 -1.381 1.00 0.00 H new ATOM 0 HD22 LEU A 10 -9.630 -1.378 -2.413 1.00 0.00 H new ATOM 0 HD23 LEU A 10 -9.618 -1.558 -0.643 1.00 0.00 H new ATOM 137 N SER A 11 -5.472 -1.365 -4.224 1.00 0.00 N ATOM 138 CA SER A 11 -5.040 -0.797 -5.459 1.00 0.00 C ATOM 139 C SER A 11 -4.220 -1.833 -6.233 1.00 0.00 C ATOM 140 O SER A 11 -4.042 -1.731 -7.441 1.00 0.00 O ATOM 141 CB SER A 11 -4.271 0.490 -5.176 1.00 0.00 C ATOM 142 OG SER A 11 -5.105 1.401 -4.452 1.00 0.00 O ATOM 0 H SER A 11 -4.731 -1.530 -3.543 1.00 0.00 H new ATOM 0 HA SER A 11 -5.889 -0.530 -6.088 1.00 0.00 H new ATOM 0 HB2 SER A 11 -3.372 0.269 -4.600 1.00 0.00 H new ATOM 0 HB3 SER A 11 -3.946 0.944 -6.112 1.00 0.00 H new ATOM 0 HG SER A 11 -4.608 2.226 -4.270 1.00 0.00 H new ATOM 148 N LYS A 12 -3.775 -2.866 -5.492 1.00 0.00 N ATOM 149 CA LYS A 12 -3.073 -4.061 -5.997 1.00 0.00 C ATOM 150 C LYS A 12 -1.771 -3.721 -6.771 1.00 0.00 C ATOM 151 O LYS A 12 -1.172 -4.571 -7.419 1.00 0.00 O ATOM 152 CB LYS A 12 -4.054 -4.876 -6.852 1.00 0.00 C ATOM 153 CG LYS A 12 -3.629 -6.290 -7.187 1.00 0.00 C ATOM 154 CD LYS A 12 -4.675 -6.931 -8.051 1.00 0.00 C ATOM 155 CE LYS A 12 -4.330 -8.362 -8.415 1.00 0.00 C ATOM 156 NZ LYS A 12 -5.334 -8.954 -9.327 1.00 0.00 N ATOM 0 H LYS A 12 -3.901 -2.891 -4.480 1.00 0.00 H new ATOM 0 HA LYS A 12 -2.743 -4.656 -5.145 1.00 0.00 H new ATOM 0 HB2 LYS A 12 -5.010 -4.920 -6.330 1.00 0.00 H new ATOM 0 HB3 LYS A 12 -4.224 -4.339 -7.785 1.00 0.00 H new ATOM 0 HG2 LYS A 12 -2.670 -6.281 -7.704 1.00 0.00 H new ATOM 0 HG3 LYS A 12 -3.493 -6.867 -6.273 1.00 0.00 H new ATOM 0 HD2 LYS A 12 -5.633 -6.913 -7.531 1.00 0.00 H new ATOM 0 HD3 LYS A 12 -4.796 -6.347 -8.963 1.00 0.00 H new ATOM 0 HE2 LYS A 12 -3.348 -8.390 -8.888 1.00 0.00 H new ATOM 0 HE3 LYS A 12 -4.264 -8.962 -7.508 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 -5.064 -9.932 -9.553 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 -6.266 -8.950 -8.866 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 -5.379 -8.396 -10.204 1.00 0.00 H new ATOM 170 N GLN A 13 -1.319 -2.503 -6.642 1.00 0.00 N ATOM 171 CA GLN A 13 -0.095 -2.048 -7.272 1.00 0.00 C ATOM 172 C GLN A 13 0.641 -1.179 -6.288 1.00 0.00 C ATOM 173 O GLN A 13 0.012 -0.589 -5.380 1.00 0.00 O ATOM 174 CB GLN A 13 -0.378 -1.237 -8.561 1.00 0.00 C ATOM 175 CG GLN A 13 -1.086 -2.014 -9.671 1.00 0.00 C ATOM 176 CD GLN A 13 -0.289 -3.208 -10.196 1.00 0.00 C ATOM 177 OE1 GLN A 13 -0.864 -4.212 -10.605 1.00 0.00 O ATOM 178 NE2 GLN A 13 1.017 -3.104 -10.228 1.00 0.00 N ATOM 0 H GLN A 13 -1.791 -1.785 -6.092 1.00 0.00 H new ATOM 0 HA GLN A 13 0.499 -2.917 -7.555 1.00 0.00 H new ATOM 0 HB2 GLN A 13 -0.985 -0.370 -8.301 1.00 0.00 H new ATOM 0 HB3 GLN A 13 0.568 -0.859 -8.949 1.00 0.00 H new ATOM 0 HG2 GLN A 13 -2.047 -2.367 -9.298 1.00 0.00 H new ATOM 0 HG3 GLN A 13 -1.295 -1.337 -10.499 1.00 0.00 H new ATOM 0 HE21 GLN A 13 1.470 -2.258 -9.882 1.00 0.00 H new ATOM 0 HE22 GLN A 13 1.581 -3.869 -10.599 1.00 0.00 H new ATOM 187 N MET A 14 1.947 -1.081 -6.428 1.00 0.00 N ATOM 188 CA MET A 14 2.726 -0.255 -5.530 1.00 0.00 C ATOM 189 C MET A 14 2.704 1.196 -5.948 1.00 0.00 C ATOM 190 O MET A 14 3.654 1.727 -6.524 1.00 0.00 O ATOM 191 CB MET A 14 4.149 -0.771 -5.299 1.00 0.00 C ATOM 192 CG MET A 14 4.196 -2.084 -4.534 1.00 0.00 C ATOM 193 SD MET A 14 5.868 -2.633 -4.158 1.00 0.00 S ATOM 194 CE MET A 14 6.532 -2.884 -5.801 1.00 0.00 C ATOM 0 H MET A 14 2.488 -1.559 -7.149 1.00 0.00 H new ATOM 0 HA MET A 14 2.236 -0.324 -4.559 1.00 0.00 H new ATOM 0 HB2 MET A 14 4.641 -0.902 -6.263 1.00 0.00 H new ATOM 0 HB3 MET A 14 4.716 -0.019 -4.751 1.00 0.00 H new ATOM 0 HG2 MET A 14 3.640 -1.974 -3.603 1.00 0.00 H new ATOM 0 HG3 MET A 14 3.691 -2.854 -5.117 1.00 0.00 H new ATOM 0 HE1 MET A 14 7.450 -3.468 -5.737 1.00 0.00 H new ATOM 0 HE2 MET A 14 5.803 -3.419 -6.410 1.00 0.00 H new ATOM 0 HE3 MET A 14 6.748 -1.918 -6.258 1.00 0.00 H new ATOM 204 N GLU A 15 1.562 1.776 -5.736 1.00 0.00 N ATOM 205 CA GLU A 15 1.280 3.155 -5.972 1.00 0.00 C ATOM 206 C GLU A 15 0.252 3.509 -4.900 1.00 0.00 C ATOM 207 O GLU A 15 -0.951 3.270 -5.056 1.00 0.00 O ATOM 208 CB GLU A 15 0.718 3.339 -7.402 1.00 0.00 C ATOM 209 CG GLU A 15 0.616 4.780 -7.868 1.00 0.00 C ATOM 210 CD GLU A 15 0.076 4.906 -9.278 1.00 0.00 C ATOM 211 OE1 GLU A 15 0.840 4.728 -10.250 1.00 0.00 O ATOM 212 OE2 GLU A 15 -1.134 5.210 -9.444 1.00 0.00 O ATOM 0 H GLU A 15 0.756 1.267 -5.372 1.00 0.00 H new ATOM 0 HA GLU A 15 2.158 3.799 -5.913 1.00 0.00 H new ATOM 0 HB2 GLU A 15 1.352 2.791 -8.099 1.00 0.00 H new ATOM 0 HB3 GLU A 15 -0.272 2.886 -7.448 1.00 0.00 H new ATOM 0 HG2 GLU A 15 -0.030 5.332 -7.186 1.00 0.00 H new ATOM 0 HG3 GLU A 15 1.601 5.243 -7.819 1.00 0.00 H new ATOM 219 N GLU A 16 0.740 3.980 -3.785 1.00 0.00 N ATOM 220 CA GLU A 16 -0.067 4.126 -2.602 1.00 0.00 C ATOM 221 C GLU A 16 -0.382 5.581 -2.271 1.00 0.00 C ATOM 222 O GLU A 16 0.374 6.526 -2.615 1.00 0.00 O ATOM 223 CB GLU A 16 0.646 3.428 -1.421 1.00 0.00 C ATOM 224 CG GLU A 16 -0.124 3.412 -0.102 1.00 0.00 C ATOM 225 CD GLU A 16 0.603 2.663 0.976 1.00 0.00 C ATOM 226 OE1 GLU A 16 0.509 1.417 1.019 1.00 0.00 O ATOM 227 OE2 GLU A 16 1.318 3.293 1.782 1.00 0.00 O ATOM 0 H GLU A 16 1.710 4.274 -3.670 1.00 0.00 H new ATOM 0 HA GLU A 16 -1.030 3.652 -2.790 1.00 0.00 H new ATOM 0 HB2 GLU A 16 0.862 2.399 -1.707 1.00 0.00 H new ATOM 0 HB3 GLU A 16 1.604 3.921 -1.256 1.00 0.00 H new ATOM 0 HG2 GLU A 16 -0.299 4.437 0.226 1.00 0.00 H new ATOM 0 HG3 GLU A 16 -1.102 2.957 -0.261 1.00 0.00 H new ATOM 234 N GLU A 17 -1.500 5.746 -1.595 1.00 0.00 N ATOM 235 CA GLU A 17 -1.966 6.946 -1.106 1.00 0.00 C ATOM 236 C GLU A 17 -1.007 7.415 -0.039 1.00 0.00 C ATOM 237 O GLU A 17 -0.263 6.633 0.573 1.00 0.00 O ATOM 238 CB GLU A 17 -3.364 6.725 -0.517 1.00 0.00 C ATOM 239 CG GLU A 17 -3.367 5.742 0.654 1.00 0.00 C ATOM 240 CD GLU A 17 -4.736 5.349 1.118 1.00 0.00 C ATOM 241 OE1 GLU A 17 -5.435 6.176 1.740 1.00 0.00 O ATOM 242 OE2 GLU A 17 -5.118 4.166 0.920 1.00 0.00 O ATOM 0 H GLU A 17 -2.121 4.966 -1.379 1.00 0.00 H new ATOM 0 HA GLU A 17 -2.032 7.699 -1.892 1.00 0.00 H new ATOM 0 HB2 GLU A 17 -3.768 7.681 -0.183 1.00 0.00 H new ATOM 0 HB3 GLU A 17 -4.028 6.354 -1.298 1.00 0.00 H new ATOM 0 HG2 GLU A 17 -2.822 4.844 0.362 1.00 0.00 H new ATOM 0 HG3 GLU A 17 -2.825 6.186 1.489 1.00 0.00 H new ATOM 249 N ALA A 18 -1.010 8.656 0.111 1.00 0.00 N ATOM 250 CA ALA A 18 -0.142 9.426 1.015 1.00 0.00 C ATOM 251 C ALA A 18 1.350 9.267 0.691 1.00 0.00 C ATOM 252 O ALA A 18 2.188 9.770 1.401 1.00 0.00 O ATOM 253 CB ALA A 18 -0.422 9.082 2.474 1.00 0.00 C ATOM 0 H ALA A 18 -1.649 9.255 -0.411 1.00 0.00 H new ATOM 0 HA ALA A 18 -0.386 10.476 0.854 1.00 0.00 H new ATOM 0 HB1 ALA A 18 0.235 9.667 3.118 1.00 0.00 H new ATOM 0 HB2 ALA A 18 -1.461 9.313 2.709 1.00 0.00 H new ATOM 0 HB3 ALA A 18 -0.240 8.020 2.639 1.00 0.00 H new ATOM 259 N VAL A 19 1.667 8.577 -0.389 1.00 0.00 N ATOM 260 CA VAL A 19 3.017 8.514 -0.892 1.00 0.00 C ATOM 261 C VAL A 19 3.010 9.314 -2.159 1.00 0.00 C ATOM 262 O VAL A 19 3.786 10.248 -2.355 1.00 0.00 O ATOM 263 CB VAL A 19 3.464 7.067 -1.199 1.00 0.00 C ATOM 264 CG1 VAL A 19 4.915 7.041 -1.641 1.00 0.00 C ATOM 265 CG2 VAL A 19 3.258 6.164 0.004 1.00 0.00 C ATOM 0 H VAL A 19 0.992 8.046 -0.939 1.00 0.00 H new ATOM 0 HA VAL A 19 3.714 8.898 -0.148 1.00 0.00 H new ATOM 0 HB VAL A 19 2.845 6.689 -2.013 1.00 0.00 H new ATOM 0 HG11 VAL A 19 5.212 6.014 -1.853 1.00 0.00 H new ATOM 0 HG12 VAL A 19 5.032 7.646 -2.540 1.00 0.00 H new ATOM 0 HG13 VAL A 19 5.544 7.445 -0.848 1.00 0.00 H new ATOM 0 HG21 VAL A 19 3.581 5.152 -0.241 1.00 0.00 H new ATOM 0 HG22 VAL A 19 3.843 6.538 0.844 1.00 0.00 H new ATOM 0 HG23 VAL A 19 2.202 6.152 0.274 1.00 0.00 H new ATOM 275 N ARG A 20 2.023 8.988 -2.976 1.00 0.00 N ATOM 276 CA ARG A 20 1.769 9.653 -4.235 1.00 0.00 C ATOM 277 C ARG A 20 1.184 11.043 -4.048 1.00 0.00 C ATOM 278 O ARG A 20 0.927 11.743 -4.987 1.00 0.00 O ATOM 279 CB ARG A 20 0.863 8.800 -5.085 1.00 0.00 C ATOM 280 CG ARG A 20 1.533 7.544 -5.635 1.00 0.00 C ATOM 281 CD ARG A 20 2.836 7.864 -6.388 1.00 0.00 C ATOM 282 NE ARG A 20 2.633 8.833 -7.477 1.00 0.00 N ATOM 283 CZ ARG A 20 3.291 10.002 -7.622 1.00 0.00 C ATOM 284 NH1 ARG A 20 4.266 10.347 -6.779 1.00 0.00 N ATOM 285 NH2 ARG A 20 2.993 10.802 -8.634 1.00 0.00 N ATOM 0 H ARG A 20 1.363 8.236 -2.775 1.00 0.00 H new ATOM 0 HA ARG A 20 2.725 9.784 -4.742 1.00 0.00 H new ATOM 0 HB2 ARG A 20 -0.005 8.508 -4.494 1.00 0.00 H new ATOM 0 HB3 ARG A 20 0.494 9.398 -5.918 1.00 0.00 H new ATOM 0 HG2 ARG A 20 1.748 6.860 -4.814 1.00 0.00 H new ATOM 0 HG3 ARG A 20 0.844 7.031 -6.306 1.00 0.00 H new ATOM 0 HD2 ARG A 20 3.570 8.260 -5.686 1.00 0.00 H new ATOM 0 HD3 ARG A 20 3.251 6.943 -6.798 1.00 0.00 H new ATOM 0 HE ARG A 20 1.935 8.601 -8.183 1.00 0.00 H new ATOM 0 HH11 ARG A 20 4.522 9.724 -6.013 1.00 0.00 H new ATOM 0 HH12 ARG A 20 4.755 11.234 -6.900 1.00 0.00 H new ATOM 0 HH21 ARG A 20 2.269 10.534 -9.300 1.00 0.00 H new ATOM 0 HH22 ARG A 20 3.488 11.687 -8.748 1.00 0.00 H new ATOM 299 N CYS A 21 0.912 11.375 -2.837 1.00 0.00 N ATOM 300 CA CYS A 21 0.519 12.722 -2.489 1.00 0.00 C ATOM 301 C CYS A 21 1.687 13.415 -1.809 1.00 0.00 C ATOM 302 O CYS A 21 1.916 14.590 -1.992 1.00 0.00 O ATOM 303 CB CYS A 21 -0.711 12.716 -1.570 1.00 0.00 C ATOM 304 SG CYS A 21 -1.167 14.349 -0.875 1.00 0.00 S ATOM 0 H CYS A 21 0.951 10.730 -2.047 1.00 0.00 H new ATOM 0 HA CYS A 21 0.249 13.262 -3.396 1.00 0.00 H new ATOM 0 HB2 CYS A 21 -1.561 12.326 -2.129 1.00 0.00 H new ATOM 0 HB3 CYS A 21 -0.527 12.026 -0.746 1.00 0.00 H new ATOM 309 N PHE A 22 2.480 12.621 -1.112 1.00 0.00 N ATOM 310 CA PHE A 22 3.541 13.098 -0.247 1.00 0.00 C ATOM 311 C PHE A 22 4.651 13.775 -1.035 1.00 0.00 C ATOM 312 O PHE A 22 4.912 14.967 -0.859 1.00 0.00 O ATOM 313 CB PHE A 22 4.099 11.908 0.514 1.00 0.00 C ATOM 314 CG PHE A 22 5.011 12.241 1.630 1.00 0.00 C ATOM 315 CD1 PHE A 22 4.498 12.513 2.873 1.00 0.00 C ATOM 316 CD2 PHE A 22 6.375 12.272 1.446 1.00 0.00 C ATOM 317 CE1 PHE A 22 5.326 12.814 3.919 1.00 0.00 C ATOM 318 CE2 PHE A 22 7.214 12.571 2.483 1.00 0.00 C ATOM 319 CZ PHE A 22 6.691 12.844 3.728 1.00 0.00 C ATOM 0 H PHE A 22 2.401 11.604 -1.133 1.00 0.00 H new ATOM 0 HA PHE A 22 3.133 13.842 0.437 1.00 0.00 H new ATOM 0 HB2 PHE A 22 3.265 11.327 0.909 1.00 0.00 H new ATOM 0 HB3 PHE A 22 4.630 11.266 -0.188 1.00 0.00 H new ATOM 0 HD1 PHE A 22 3.429 12.489 3.027 1.00 0.00 H new ATOM 0 HD2 PHE A 22 6.787 12.058 0.471 1.00 0.00 H new ATOM 0 HE1 PHE A 22 4.911 13.028 4.893 1.00 0.00 H new ATOM 0 HE2 PHE A 22 8.282 12.593 2.327 1.00 0.00 H new ATOM 0 HZ PHE A 22 7.348 13.081 4.552 1.00 0.00 H new ATOM 329 N ILE A 23 5.266 13.019 -1.934 1.00 0.00 N ATOM 330 CA ILE A 23 6.406 13.503 -2.713 1.00 0.00 C ATOM 331 C ILE A 23 5.989 14.678 -3.608 1.00 0.00 C ATOM 332 O ILE A 23 6.753 15.630 -3.825 1.00 0.00 O ATOM 333 CB ILE A 23 7.017 12.356 -3.579 1.00 0.00 C ATOM 334 CG1 ILE A 23 7.408 11.148 -2.698 1.00 0.00 C ATOM 335 CG2 ILE A 23 8.235 12.847 -4.357 1.00 0.00 C ATOM 336 CD1 ILE A 23 8.494 11.436 -1.669 1.00 0.00 C ATOM 0 H ILE A 23 4.994 12.059 -2.146 1.00 0.00 H new ATOM 0 HA ILE A 23 7.168 13.849 -2.014 1.00 0.00 H new ATOM 0 HB ILE A 23 6.254 12.039 -4.290 1.00 0.00 H new ATOM 0 HG12 ILE A 23 6.519 10.792 -2.178 1.00 0.00 H new ATOM 0 HG13 ILE A 23 7.745 10.338 -3.345 1.00 0.00 H new ATOM 0 HG21 ILE A 23 8.641 12.029 -4.952 1.00 0.00 H new ATOM 0 HG22 ILE A 23 7.941 13.663 -5.016 1.00 0.00 H new ATOM 0 HG23 ILE A 23 8.994 13.200 -3.659 1.00 0.00 H new ATOM 0 HD11 ILE A 23 8.703 10.532 -1.098 1.00 0.00 H new ATOM 0 HD12 ILE A 23 9.401 11.761 -2.179 1.00 0.00 H new ATOM 0 HD13 ILE A 23 8.156 12.222 -0.994 1.00 0.00 H new ATOM 348 N GLU A 24 4.758 14.637 -4.051 1.00 0.00 N ATOM 349 CA GLU A 24 4.211 15.650 -4.927 1.00 0.00 C ATOM 350 C GLU A 24 3.926 16.916 -4.116 1.00 0.00 C ATOM 351 O GLU A 24 4.135 18.041 -4.583 1.00 0.00 O ATOM 352 CB GLU A 24 2.908 15.150 -5.533 1.00 0.00 C ATOM 353 CG GLU A 24 2.950 13.725 -6.034 1.00 0.00 C ATOM 354 CD GLU A 24 3.925 13.472 -7.146 1.00 0.00 C ATOM 355 OE1 GLU A 24 3.545 13.629 -8.328 1.00 0.00 O ATOM 356 OE2 GLU A 24 5.049 13.017 -6.876 1.00 0.00 O ATOM 0 H GLU A 24 4.099 13.895 -3.814 1.00 0.00 H new ATOM 0 HA GLU A 24 4.926 15.867 -5.720 1.00 0.00 H new ATOM 0 HB2 GLU A 24 2.119 15.235 -4.785 1.00 0.00 H new ATOM 0 HB3 GLU A 24 2.634 15.804 -6.361 1.00 0.00 H new ATOM 0 HG2 GLU A 24 3.196 13.069 -5.199 1.00 0.00 H new ATOM 0 HG3 GLU A 24 1.953 13.446 -6.375 1.00 0.00 H new ATOM 363 N CYS A 25 3.473 16.720 -2.891 1.00 0.00 N ATOM 364 CA CYS A 25 3.137 17.817 -1.997 1.00 0.00 C ATOM 365 C CYS A 25 4.386 18.596 -1.632 1.00 0.00 C ATOM 366 O CYS A 25 4.343 19.817 -1.447 1.00 0.00 O ATOM 367 CB CYS A 25 2.459 17.305 -0.727 1.00 0.00 C ATOM 368 SG CYS A 25 1.699 18.621 0.256 1.00 0.00 S ATOM 0 H CYS A 25 3.327 15.795 -2.486 1.00 0.00 H new ATOM 0 HA CYS A 25 2.440 18.473 -2.518 1.00 0.00 H new ATOM 0 HB2 CYS A 25 1.695 16.576 -0.999 1.00 0.00 H new ATOM 0 HB3 CYS A 25 3.195 16.782 -0.116 1.00 0.00 H new ATOM 373 N LEU A 26 5.509 17.884 -1.573 1.00 0.00 N ATOM 374 CA LEU A 26 6.804 18.483 -1.294 1.00 0.00 C ATOM 375 C LEU A 26 7.193 19.463 -2.401 1.00 0.00 C ATOM 376 O LEU A 26 7.968 20.384 -2.176 1.00 0.00 O ATOM 377 CB LEU A 26 7.877 17.397 -1.136 1.00 0.00 C ATOM 378 CG LEU A 26 7.667 16.400 0.012 1.00 0.00 C ATOM 379 CD1 LEU A 26 8.760 15.347 0.010 1.00 0.00 C ATOM 380 CD2 LEU A 26 7.631 17.118 1.354 1.00 0.00 C ATOM 0 H LEU A 26 5.543 16.875 -1.718 1.00 0.00 H new ATOM 0 HA LEU A 26 6.732 19.035 -0.357 1.00 0.00 H new ATOM 0 HB2 LEU A 26 7.938 16.837 -2.069 1.00 0.00 H new ATOM 0 HB3 LEU A 26 8.841 17.886 -0.994 1.00 0.00 H new ATOM 0 HG LEU A 26 6.707 15.907 -0.140 1.00 0.00 H new ATOM 0 HD11 LEU A 26 8.594 14.649 0.831 1.00 0.00 H new ATOM 0 HD12 LEU A 26 8.742 14.806 -0.936 1.00 0.00 H new ATOM 0 HD13 LEU A 26 9.730 15.829 0.134 1.00 0.00 H new ATOM 0 HD21 LEU A 26 7.481 16.391 2.152 1.00 0.00 H new ATOM 0 HD22 LEU A 26 8.574 17.641 1.512 1.00 0.00 H new ATOM 0 HD23 LEU A 26 6.812 17.837 1.360 1.00 0.00 H new ATOM 392 N LYS A 27 6.651 19.254 -3.590 1.00 0.00 N ATOM 393 CA LYS A 27 6.881 20.155 -4.706 1.00 0.00 C ATOM 394 C LYS A 27 5.980 21.364 -4.530 1.00 0.00 C ATOM 395 O LYS A 27 6.436 22.514 -4.508 1.00 0.00 O ATOM 396 CB LYS A 27 6.521 19.483 -6.037 1.00 0.00 C ATOM 397 CG LYS A 27 7.205 18.155 -6.287 1.00 0.00 C ATOM 398 CD LYS A 27 6.766 17.532 -7.607 1.00 0.00 C ATOM 399 CE LYS A 27 7.177 18.385 -8.800 1.00 0.00 C ATOM 400 NZ LYS A 27 6.838 17.749 -10.087 1.00 0.00 N ATOM 0 H LYS A 27 6.045 18.463 -3.807 1.00 0.00 H new ATOM 0 HA LYS A 27 7.934 20.435 -4.724 1.00 0.00 H new ATOM 0 HB2 LYS A 27 5.442 19.331 -6.070 1.00 0.00 H new ATOM 0 HB3 LYS A 27 6.773 20.163 -6.850 1.00 0.00 H new ATOM 0 HG2 LYS A 27 8.286 18.298 -6.294 1.00 0.00 H new ATOM 0 HG3 LYS A 27 6.980 17.470 -5.469 1.00 0.00 H new ATOM 0 HD2 LYS A 27 7.203 16.538 -7.703 1.00 0.00 H new ATOM 0 HD3 LYS A 27 5.683 17.405 -7.607 1.00 0.00 H new ATOM 0 HE2 LYS A 27 6.685 19.356 -8.736 1.00 0.00 H new ATOM 0 HE3 LYS A 27 8.251 18.569 -8.760 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 7.137 18.366 -10.869 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 7.327 16.834 -10.162 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 5.810 17.597 -10.139 1.00 0.00 H new ATOM 414 N GLY A 28 4.707 21.085 -4.399 1.00 0.00 N ATOM 415 CA GLY A 28 3.731 22.114 -4.233 1.00 0.00 C ATOM 416 C GLY A 28 2.624 21.959 -5.218 1.00 0.00 C ATOM 417 O GLY A 28 2.570 22.669 -6.232 1.00 0.00 O ATOM 0 H GLY A 28 4.327 20.139 -4.405 1.00 0.00 H new ATOM 0 HA2 GLY A 28 3.330 22.080 -3.220 1.00 0.00 H new ATOM 0 HA3 GLY A 28 4.200 23.090 -4.358 1.00 0.00 H new ATOM 421 N ILE A 29 1.736 21.050 -4.939 1.00 0.00 N ATOM 422 CA ILE A 29 0.667 20.777 -5.780 1.00 0.00 C ATOM 423 C ILE A 29 -0.587 20.797 -4.967 1.00 0.00 C ATOM 424 O ILE A 29 -0.690 20.177 -3.919 1.00 0.00 O ATOM 425 CB ILE A 29 0.834 19.465 -6.661 1.00 0.00 C ATOM 426 CG1 ILE A 29 1.075 18.183 -5.846 1.00 0.00 C ATOM 427 CG2 ILE A 29 1.932 19.634 -7.698 1.00 0.00 C ATOM 428 CD1 ILE A 29 -0.160 17.578 -5.231 1.00 0.00 C ATOM 0 H ILE A 29 1.758 20.479 -4.094 1.00 0.00 H new ATOM 0 HA ILE A 29 0.620 21.559 -6.537 1.00 0.00 H new ATOM 0 HB ILE A 29 -0.127 19.337 -7.160 1.00 0.00 H new ATOM 0 HG12 ILE A 29 1.541 17.441 -6.494 1.00 0.00 H new ATOM 0 HG13 ILE A 29 1.787 18.404 -5.051 1.00 0.00 H new ATOM 0 HG21 ILE A 29 2.022 18.720 -8.285 1.00 0.00 H new ATOM 0 HG22 ILE A 29 1.685 20.466 -8.358 1.00 0.00 H new ATOM 0 HG23 ILE A 29 2.878 19.838 -7.196 1.00 0.00 H new ATOM 0 HD11 ILE A 29 0.112 16.679 -4.677 1.00 0.00 H new ATOM 0 HD12 ILE A 29 -0.618 18.297 -4.552 1.00 0.00 H new ATOM 0 HD13 ILE A 29 -0.869 17.319 -6.018 1.00 0.00 H new ATOM 440 N GLY A 30 -1.415 21.639 -5.357 1.00 0.00 N ATOM 441 CA GLY A 30 -2.721 21.770 -4.775 1.00 0.00 C ATOM 442 C GLY A 30 -3.585 20.578 -5.082 1.00 0.00 C ATOM 443 O GLY A 30 -4.125 20.474 -6.188 1.00 0.00 O ATOM 0 H GLY A 30 -1.232 22.297 -6.115 1.00 0.00 H new ATOM 0 HA2 GLY A 30 -2.629 21.885 -3.695 1.00 0.00 H new ATOM 0 HA3 GLY A 30 -3.199 22.674 -5.152 1.00 0.00 H new ATOM 447 N HIS A 31 -3.682 19.683 -4.107 1.00 0.00 N ATOM 448 CA HIS A 31 -4.465 18.460 -4.152 1.00 0.00 C ATOM 449 C HIS A 31 -4.086 17.515 -5.288 1.00 0.00 C ATOM 450 O HIS A 31 -3.304 16.586 -5.090 1.00 0.00 O ATOM 451 CB HIS A 31 -5.955 18.771 -4.111 1.00 0.00 C ATOM 452 CG HIS A 31 -6.405 19.412 -2.825 1.00 0.00 C ATOM 453 ND1 HIS A 31 -6.674 20.754 -2.687 1.00 0.00 N ATOM 454 CD2 HIS A 31 -6.629 18.861 -1.611 1.00 0.00 C ATOM 455 CE1 HIS A 31 -7.043 20.978 -1.425 1.00 0.00 C ATOM 456 NE2 HIS A 31 -7.032 19.855 -0.719 1.00 0.00 N ATOM 0 H HIS A 31 -3.191 19.799 -3.220 1.00 0.00 H new ATOM 0 HA HIS A 31 -4.214 17.900 -3.251 1.00 0.00 H new ATOM 0 HB2 HIS A 31 -6.202 19.432 -4.942 1.00 0.00 H new ATOM 0 HB3 HIS A 31 -6.514 17.847 -4.261 1.00 0.00 H new ATOM 0 HD1 HIS A 31 -6.603 21.457 -3.423 1.00 0.00 H new ATOM 0 HD2 HIS A 31 -6.514 17.815 -1.369 1.00 0.00 H new ATOM 0 HE1 HIS A 31 -7.315 21.946 -1.030 1.00 0.00 H new ATOM 464 N LYS A 32 -4.626 17.769 -6.454 1.00 0.00 N ATOM 465 CA LYS A 32 -4.415 16.979 -7.685 1.00 0.00 C ATOM 466 C LYS A 32 -5.054 15.603 -7.600 1.00 0.00 C ATOM 467 O LYS A 32 -6.048 15.321 -8.268 1.00 0.00 O ATOM 468 CB LYS A 32 -2.925 16.845 -8.073 1.00 0.00 C ATOM 469 CG LYS A 32 -2.217 18.140 -8.437 1.00 0.00 C ATOM 470 CD LYS A 32 -2.914 18.864 -9.571 1.00 0.00 C ATOM 471 CE LYS A 32 -2.056 19.993 -10.107 1.00 0.00 C ATOM 472 NZ LYS A 32 -0.880 19.483 -10.859 1.00 0.00 N ATOM 0 H LYS A 32 -5.254 18.560 -6.598 1.00 0.00 H new ATOM 0 HA LYS A 32 -4.911 17.545 -8.474 1.00 0.00 H new ATOM 0 HB2 LYS A 32 -2.393 16.383 -7.241 1.00 0.00 H new ATOM 0 HB3 LYS A 32 -2.849 16.162 -8.919 1.00 0.00 H new ATOM 0 HG2 LYS A 32 -2.175 18.789 -7.563 1.00 0.00 H new ATOM 0 HG3 LYS A 32 -1.188 17.923 -8.723 1.00 0.00 H new ATOM 0 HD2 LYS A 32 -3.137 18.160 -10.373 1.00 0.00 H new ATOM 0 HD3 LYS A 32 -3.867 19.262 -9.222 1.00 0.00 H new ATOM 0 HE2 LYS A 32 -2.656 20.628 -10.758 1.00 0.00 H new ATOM 0 HE3 LYS A 32 -1.716 20.616 -9.279 1.00 0.00 H new ATOM 0 HZ1 LYS A 32 -0.484 20.246 -11.444 1.00 0.00 H new ATOM 0 HZ2 LYS A 32 -0.157 19.150 -10.189 1.00 0.00 H new ATOM 0 HZ3 LYS A 32 -1.174 18.695 -11.471 1.00 0.00 H new ATOM 486 N TYR A 33 -4.516 14.789 -6.748 1.00 0.00 N ATOM 487 CA TYR A 33 -4.927 13.428 -6.614 1.00 0.00 C ATOM 488 C TYR A 33 -6.147 13.381 -5.717 1.00 0.00 C ATOM 489 O TYR A 33 -6.227 14.143 -4.742 1.00 0.00 O ATOM 490 CB TYR A 33 -3.776 12.584 -6.025 1.00 0.00 C ATOM 491 CG TYR A 33 -2.491 12.646 -6.837 1.00 0.00 C ATOM 492 CD1 TYR A 33 -1.687 13.780 -6.817 1.00 0.00 C ATOM 493 CD2 TYR A 33 -2.100 11.590 -7.638 1.00 0.00 C ATOM 494 CE1 TYR A 33 -0.548 13.867 -7.567 1.00 0.00 C ATOM 495 CE2 TYR A 33 -0.947 11.660 -8.390 1.00 0.00 C ATOM 496 CZ TYR A 33 -0.173 12.804 -8.353 1.00 0.00 C ATOM 497 OH TYR A 33 0.964 12.884 -9.128 1.00 0.00 O ATOM 0 H TYR A 33 -3.764 15.057 -6.114 1.00 0.00 H new ATOM 0 HA TYR A 33 -5.180 13.012 -7.589 1.00 0.00 H new ATOM 0 HB2 TYR A 33 -3.570 12.925 -5.010 1.00 0.00 H new ATOM 0 HB3 TYR A 33 -4.099 11.546 -5.953 1.00 0.00 H new ATOM 0 HD1 TYR A 33 -1.970 14.614 -6.192 1.00 0.00 H new ATOM 0 HD2 TYR A 33 -2.706 10.697 -7.675 1.00 0.00 H new ATOM 0 HE1 TYR A 33 0.053 14.764 -7.542 1.00 0.00 H new ATOM 0 HE2 TYR A 33 -0.650 10.824 -9.006 1.00 0.00 H new ATOM 0 HH TYR A 33 1.722 13.158 -8.570 1.00 0.00 H new ATOM 507 N PRO A 34 -7.109 12.498 -6.023 1.00 0.00 N ATOM 508 CA PRO A 34 -8.377 12.371 -5.277 1.00 0.00 C ATOM 509 C PRO A 34 -8.164 12.192 -3.768 1.00 0.00 C ATOM 510 O PRO A 34 -8.866 12.772 -2.963 1.00 0.00 O ATOM 511 CB PRO A 34 -9.017 11.105 -5.877 1.00 0.00 C ATOM 512 CG PRO A 34 -7.934 10.449 -6.667 1.00 0.00 C ATOM 513 CD PRO A 34 -7.056 11.548 -7.143 1.00 0.00 C ATOM 0 HA PRO A 34 -8.989 13.268 -5.370 1.00 0.00 H new ATOM 0 HB2 PRO A 34 -9.388 10.444 -5.094 1.00 0.00 H new ATOM 0 HB3 PRO A 34 -9.867 11.357 -6.510 1.00 0.00 H new ATOM 0 HG2 PRO A 34 -7.376 9.741 -6.053 1.00 0.00 H new ATOM 0 HG3 PRO A 34 -8.347 9.888 -7.505 1.00 0.00 H new ATOM 0 HD2 PRO A 34 -6.040 11.203 -7.336 1.00 0.00 H new ATOM 0 HD3 PRO A 34 -7.423 11.990 -8.069 1.00 0.00 H new ATOM 521 N PHE A 35 -7.149 11.445 -3.431 1.00 0.00 N ATOM 522 CA PHE A 35 -6.804 11.107 -2.059 1.00 0.00 C ATOM 523 C PHE A 35 -5.766 12.058 -1.479 1.00 0.00 C ATOM 524 O PHE A 35 -5.308 11.876 -0.358 1.00 0.00 O ATOM 525 CB PHE A 35 -6.276 9.662 -2.018 1.00 0.00 C ATOM 526 CG PHE A 35 -5.245 9.382 -3.086 1.00 0.00 C ATOM 527 CD1 PHE A 35 -3.904 9.620 -2.871 1.00 0.00 C ATOM 528 CD2 PHE A 35 -5.642 8.910 -4.314 1.00 0.00 C ATOM 529 CE1 PHE A 35 -2.982 9.391 -3.865 1.00 0.00 C ATOM 530 CE2 PHE A 35 -4.740 8.676 -5.310 1.00 0.00 C ATOM 531 CZ PHE A 35 -3.399 8.918 -5.092 1.00 0.00 C ATOM 0 H PHE A 35 -6.514 11.038 -4.117 1.00 0.00 H new ATOM 0 HA PHE A 35 -7.702 11.200 -1.448 1.00 0.00 H new ATOM 0 HB2 PHE A 35 -5.839 9.468 -1.039 1.00 0.00 H new ATOM 0 HB3 PHE A 35 -7.111 8.972 -2.137 1.00 0.00 H new ATOM 0 HD1 PHE A 35 -3.574 9.990 -1.912 1.00 0.00 H new ATOM 0 HD2 PHE A 35 -6.690 8.720 -4.494 1.00 0.00 H new ATOM 0 HE1 PHE A 35 -1.934 9.581 -3.686 1.00 0.00 H new ATOM 0 HE2 PHE A 35 -5.074 8.302 -6.267 1.00 0.00 H new ATOM 0 HZ PHE A 35 -2.680 8.738 -5.878 1.00 0.00 H new ATOM 541 N CYS A 36 -5.391 13.053 -2.224 1.00 0.00 N ATOM 542 CA CYS A 36 -4.360 13.949 -1.777 1.00 0.00 C ATOM 543 C CYS A 36 -4.956 15.194 -1.170 1.00 0.00 C ATOM 544 O CYS A 36 -5.701 15.921 -1.816 1.00 0.00 O ATOM 545 CB CYS A 36 -3.405 14.292 -2.909 1.00 0.00 C ATOM 546 SG CYS A 36 -2.001 15.342 -2.427 1.00 0.00 S ATOM 0 H CYS A 36 -5.780 13.267 -3.142 1.00 0.00 H new ATOM 0 HA CYS A 36 -3.785 13.441 -1.002 1.00 0.00 H new ATOM 0 HB2 CYS A 36 -3.019 13.365 -3.334 1.00 0.00 H new ATOM 0 HB3 CYS A 36 -3.964 14.796 -3.698 1.00 0.00 H new ATOM 551 N HIS A 37 -4.631 15.417 0.078 1.00 0.00 N ATOM 552 CA HIS A 37 -5.115 16.556 0.843 1.00 0.00 C ATOM 553 C HIS A 37 -4.005 17.600 0.966 1.00 0.00 C ATOM 554 O HIS A 37 -3.929 18.327 1.959 1.00 0.00 O ATOM 555 CB HIS A 37 -5.549 16.105 2.261 1.00 0.00 C ATOM 556 CG HIS A 37 -6.695 15.118 2.316 1.00 0.00 C ATOM 557 ND1 HIS A 37 -7.865 15.329 3.025 1.00 0.00 N ATOM 558 CD2 HIS A 37 -6.799 13.867 1.798 1.00 0.00 C ATOM 559 CE1 HIS A 37 -8.617 14.229 2.926 1.00 0.00 C ATOM 560 NE2 HIS A 37 -8.014 13.309 2.187 1.00 0.00 N ATOM 0 H HIS A 37 -4.011 14.805 0.608 1.00 0.00 H new ATOM 0 HA HIS A 37 -5.973 16.987 0.326 1.00 0.00 H new ATOM 0 HB2 HIS A 37 -4.688 15.661 2.760 1.00 0.00 H new ATOM 0 HB3 HIS A 37 -5.828 16.990 2.834 1.00 0.00 H new ATOM 0 HD2 HIS A 37 -6.057 13.382 1.182 1.00 0.00 H new ATOM 0 HE1 HIS A 37 -9.586 14.106 3.386 1.00 0.00 H new ATOM 0 HE2 HIS A 37 -8.368 12.382 1.951 1.00 0.00 H new ATOM 568 N CYS A 38 -3.142 17.672 -0.034 1.00 0.00 N ATOM 569 CA CYS A 38 -2.038 18.629 -0.026 1.00 0.00 C ATOM 570 C CYS A 38 -2.547 20.045 -0.219 1.00 0.00 C ATOM 571 O CYS A 38 -2.931 20.442 -1.330 1.00 0.00 O ATOM 572 CB CYS A 38 -0.991 18.299 -1.084 1.00 0.00 C ATOM 573 SG CYS A 38 0.432 19.442 -1.081 1.00 0.00 S ATOM 0 H CYS A 38 -3.181 17.080 -0.864 1.00 0.00 H new ATOM 0 HA CYS A 38 -1.560 18.556 0.951 1.00 0.00 H new ATOM 0 HB2 CYS A 38 -0.631 17.283 -0.923 1.00 0.00 H new ATOM 0 HB3 CYS A 38 -1.461 18.319 -2.067 1.00 0.00 H new ATOM 578 N ARG A 39 -2.528 20.803 0.849 1.00 0.00 N ATOM 579 CA ARG A 39 -3.046 22.160 0.867 1.00 0.00 C ATOM 580 C ARG A 39 -2.347 22.947 1.955 1.00 0.00 C ATOM 581 O ARG A 39 -1.516 22.385 2.679 1.00 0.00 O ATOM 582 CB ARG A 39 -4.554 22.135 1.120 1.00 0.00 C ATOM 583 CG ARG A 39 -4.945 21.506 2.456 1.00 0.00 C ATOM 584 CD ARG A 39 -6.445 21.332 2.578 1.00 0.00 C ATOM 585 NE ARG A 39 -7.186 22.599 2.516 1.00 0.00 N ATOM 586 CZ ARG A 39 -8.357 22.766 1.869 1.00 0.00 C ATOM 587 NH1 ARG A 39 -8.906 21.751 1.198 1.00 0.00 N ATOM 588 NH2 ARG A 39 -8.986 23.932 1.910 1.00 0.00 N ATOM 0 H ARG A 39 -2.149 20.497 1.745 1.00 0.00 H new ATOM 0 HA ARG A 39 -2.861 22.636 -0.096 1.00 0.00 H new ATOM 0 HB2 ARG A 39 -4.936 23.155 1.084 1.00 0.00 H new ATOM 0 HB3 ARG A 39 -5.039 21.584 0.314 1.00 0.00 H new ATOM 0 HG2 ARG A 39 -4.457 20.537 2.558 1.00 0.00 H new ATOM 0 HG3 ARG A 39 -4.584 22.132 3.272 1.00 0.00 H new ATOM 0 HD2 ARG A 39 -6.793 20.676 1.780 1.00 0.00 H new ATOM 0 HD3 ARG A 39 -6.670 20.834 3.521 1.00 0.00 H new ATOM 0 HE ARG A 39 -6.788 23.407 2.995 1.00 0.00 H new ATOM 0 HH11 ARG A 39 -8.439 20.844 1.173 1.00 0.00 H new ATOM 0 HH12 ARG A 39 -9.792 21.882 0.710 1.00 0.00 H new ATOM 0 HH21 ARG A 39 -8.584 24.710 2.433 1.00 0.00 H new ATOM 0 HH22 ARG A 39 -9.872 24.051 1.418 1.00 0.00 H new TER 602 ARG A 39