USER MOD reduce.3.24.130724 H: found=0, std=0, add=362, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 361 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 GLY N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 2 SER OG : rot 45:sc= 0.46 USER MOD Single : A 3 HIS : no HD1:sc= -0.28 X(o=-0.28,f=-0.57) USER MOD Single : A 4 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 11 THR OG1 : rot 180:sc= 0.0551 USER MOD Single : A 15 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 22 GLN : amide:sc= 0 K(o=0,f=-0.96) USER MOD Single : A 29 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 33 SER OG : rot 70:sc= 0.731 USER MOD Single : A 38 THR OG1 : rot 53:sc= 1.19 USER MOD Single : A 40 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 28.963 5.462 -16.747 1.00 0.00 N ATOM 2 CA GLY A 1 28.805 6.907 -16.426 1.00 0.00 C ATOM 3 C GLY A 1 28.484 7.145 -14.963 1.00 0.00 C ATOM 4 O GLY A 1 29.194 6.666 -14.079 1.00 0.00 O ATOM 0 H1 GLY A 1 29.181 5.353 -17.758 1.00 0.00 H new ATOM 0 H2 GLY A 1 29.739 5.063 -16.180 1.00 0.00 H new ATOM 0 H3 GLY A 1 28.080 4.959 -16.527 1.00 0.00 H new ATOM 0 HA2 GLY A 1 29.723 7.436 -16.684 1.00 0.00 H new ATOM 0 HA3 GLY A 1 28.011 7.328 -17.042 1.00 0.00 H new ATOM 10 N SER A 2 27.411 7.886 -14.708 1.00 0.00 N ATOM 11 CA SER A 2 26.997 8.186 -13.342 1.00 0.00 C ATOM 12 C SER A 2 25.577 8.744 -13.314 1.00 0.00 C ATOM 13 O SER A 2 25.356 9.920 -13.607 1.00 0.00 O ATOM 14 CB SER A 2 27.964 9.184 -12.702 1.00 0.00 C ATOM 15 OG SER A 2 28.916 8.522 -11.888 1.00 0.00 O ATOM 0 H SER A 2 26.813 8.290 -15.429 1.00 0.00 H new ATOM 0 HA SER A 2 27.014 7.258 -12.771 1.00 0.00 H new ATOM 0 HB2 SER A 2 28.477 9.749 -13.481 1.00 0.00 H new ATOM 0 HB3 SER A 2 27.405 9.903 -12.102 1.00 0.00 H new ATOM 0 HG SER A 2 29.256 7.733 -12.359 1.00 0.00 H new ATOM 21 N HIS A 3 24.619 7.894 -12.961 1.00 0.00 N ATOM 22 CA HIS A 3 23.221 8.302 -12.894 1.00 0.00 C ATOM 23 C HIS A 3 22.738 8.352 -11.448 1.00 0.00 C ATOM 24 O HIS A 3 22.130 9.333 -11.020 1.00 0.00 O ATOM 25 CB HIS A 3 22.349 7.342 -13.707 1.00 0.00 C ATOM 26 CG HIS A 3 21.600 8.009 -14.818 1.00 0.00 C ATOM 27 ND1 HIS A 3 22.080 9.110 -15.495 1.00 0.00 N ATOM 28 CD2 HIS A 3 20.397 7.725 -15.372 1.00 0.00 C ATOM 29 CE1 HIS A 3 21.205 9.475 -16.416 1.00 0.00 C ATOM 30 NE2 HIS A 3 20.176 8.651 -16.362 1.00 0.00 N ATOM 0 H HIS A 3 24.785 6.918 -12.717 1.00 0.00 H new ATOM 0 HA HIS A 3 23.138 9.303 -13.318 1.00 0.00 H new ATOM 0 HB2 HIS A 3 22.979 6.557 -14.125 1.00 0.00 H new ATOM 0 HB3 HIS A 3 21.637 6.857 -13.039 1.00 0.00 H new ATOM 0 HD2 HIS A 3 19.735 6.920 -15.088 1.00 0.00 H new ATOM 0 HE1 HIS A 3 21.314 10.306 -17.097 1.00 0.00 H new ATOM 0 HE2 HIS A 3 19.350 8.695 -16.959 1.00 0.00 H new ATOM 39 N MET A 4 23.013 7.288 -10.701 1.00 0.00 N ATOM 40 CA MET A 4 22.607 7.210 -9.303 1.00 0.00 C ATOM 41 C MET A 4 21.090 7.305 -9.171 1.00 0.00 C ATOM 42 O MET A 4 20.508 8.376 -9.341 1.00 0.00 O ATOM 43 CB MET A 4 23.271 8.326 -8.494 1.00 0.00 C ATOM 44 CG MET A 4 24.621 7.936 -7.914 1.00 0.00 C ATOM 45 SD MET A 4 25.036 8.870 -6.429 1.00 0.00 S ATOM 46 CE MET A 4 26.817 8.687 -6.401 1.00 0.00 C ATOM 0 H MET A 4 23.515 6.468 -11.041 1.00 0.00 H new ATOM 0 HA MET A 4 22.929 6.245 -8.911 1.00 0.00 H new ATOM 0 HB2 MET A 4 23.398 9.200 -9.133 1.00 0.00 H new ATOM 0 HB3 MET A 4 22.607 8.619 -7.681 1.00 0.00 H new ATOM 0 HG2 MET A 4 24.617 6.872 -7.680 1.00 0.00 H new ATOM 0 HG3 MET A 4 25.394 8.094 -8.666 1.00 0.00 H new ATOM 0 HE1 MET A 4 27.223 9.212 -5.536 1.00 0.00 H new ATOM 0 HE2 MET A 4 27.073 7.629 -6.337 1.00 0.00 H new ATOM 0 HE3 MET A 4 27.240 9.108 -7.313 1.00 0.00 H new ATOM 56 N GLY A 5 20.456 6.178 -8.867 1.00 0.00 N ATOM 57 CA GLY A 5 19.013 6.156 -8.718 1.00 0.00 C ATOM 58 C GLY A 5 18.522 4.913 -8.001 1.00 0.00 C ATOM 59 O GLY A 5 19.318 4.060 -7.608 1.00 0.00 O ATOM 0 H GLY A 5 20.916 5.279 -8.721 1.00 0.00 H new ATOM 0 HA2 GLY A 5 18.695 7.040 -8.165 1.00 0.00 H new ATOM 0 HA3 GLY A 5 18.548 6.211 -9.703 1.00 0.00 H new ATOM 63 N ARG A 6 17.208 4.810 -7.830 1.00 0.00 N ATOM 64 CA ARG A 6 16.612 3.663 -7.156 1.00 0.00 C ATOM 65 C ARG A 6 16.057 2.666 -8.168 1.00 0.00 C ATOM 66 O ARG A 6 14.885 2.729 -8.538 1.00 0.00 O ATOM 67 CB ARG A 6 15.500 4.122 -6.212 1.00 0.00 C ATOM 68 CG ARG A 6 15.391 3.285 -4.948 1.00 0.00 C ATOM 69 CD ARG A 6 16.571 3.523 -4.018 1.00 0.00 C ATOM 70 NE ARG A 6 16.478 4.812 -3.336 1.00 0.00 N ATOM 71 CZ ARG A 6 17.304 5.197 -2.365 1.00 0.00 C ATOM 72 NH1 ARG A 6 18.283 4.398 -1.960 1.00 0.00 N ATOM 73 NH2 ARG A 6 17.150 6.386 -1.797 1.00 0.00 N ATOM 0 H ARG A 6 16.536 5.507 -8.149 1.00 0.00 H new ATOM 0 HA ARG A 6 17.391 3.168 -6.575 1.00 0.00 H new ATOM 0 HB2 ARG A 6 15.676 5.162 -5.935 1.00 0.00 H new ATOM 0 HB3 ARG A 6 14.548 4.090 -6.742 1.00 0.00 H new ATOM 0 HG2 ARG A 6 14.463 3.527 -4.429 1.00 0.00 H new ATOM 0 HG3 ARG A 6 15.342 2.229 -5.213 1.00 0.00 H new ATOM 0 HD2 ARG A 6 16.617 2.724 -3.278 1.00 0.00 H new ATOM 0 HD3 ARG A 6 17.498 3.481 -4.590 1.00 0.00 H new ATOM 0 HE ARG A 6 15.738 5.454 -3.620 1.00 0.00 H new ATOM 0 HH11 ARG A 6 18.406 3.483 -2.393 1.00 0.00 H new ATOM 0 HH12 ARG A 6 18.912 4.699 -1.216 1.00 0.00 H new ATOM 0 HH21 ARG A 6 16.399 7.005 -2.104 1.00 0.00 H new ATOM 0 HH22 ARG A 6 17.782 6.682 -1.053 1.00 0.00 H new ATOM 87 N ARG A 7 16.908 1.746 -8.613 1.00 0.00 N ATOM 88 CA ARG A 7 16.502 0.735 -9.582 1.00 0.00 C ATOM 89 C ARG A 7 15.415 -0.166 -9.006 1.00 0.00 C ATOM 90 O ARG A 7 14.535 -0.635 -9.729 1.00 0.00 O ATOM 91 CB ARG A 7 17.706 -0.107 -10.008 1.00 0.00 C ATOM 92 CG ARG A 7 18.566 -0.572 -8.843 1.00 0.00 C ATOM 93 CD ARG A 7 19.940 0.080 -8.863 1.00 0.00 C ATOM 94 NE ARG A 7 20.985 -0.858 -9.263 1.00 0.00 N ATOM 95 CZ ARG A 7 22.187 -0.487 -9.699 1.00 0.00 C ATOM 96 NH1 ARG A 7 22.499 0.799 -9.793 1.00 0.00 N ATOM 97 NH2 ARG A 7 23.080 -1.406 -10.041 1.00 0.00 N ATOM 0 H ARG A 7 17.882 1.680 -8.318 1.00 0.00 H new ATOM 0 HA ARG A 7 16.099 1.247 -10.456 1.00 0.00 H new ATOM 0 HB2 ARG A 7 17.353 -0.979 -10.559 1.00 0.00 H new ATOM 0 HB3 ARG A 7 18.322 0.475 -10.694 1.00 0.00 H new ATOM 0 HG2 ARG A 7 18.065 -0.336 -7.904 1.00 0.00 H new ATOM 0 HG3 ARG A 7 18.677 -1.656 -8.882 1.00 0.00 H new ATOM 0 HD2 ARG A 7 19.930 0.926 -9.550 1.00 0.00 H new ATOM 0 HD3 ARG A 7 20.168 0.476 -7.873 1.00 0.00 H new ATOM 0 HE ARG A 7 20.782 -1.856 -9.205 1.00 0.00 H new ATOM 0 HH11 ARG A 7 21.816 1.510 -9.530 1.00 0.00 H new ATOM 0 HH12 ARG A 7 23.422 1.077 -10.128 1.00 0.00 H new ATOM 0 HH21 ARG A 7 22.846 -2.396 -9.970 1.00 0.00 H new ATOM 0 HH22 ARG A 7 24.001 -1.123 -10.375 1.00 0.00 H new ATOM 111 N PHE A 8 15.482 -0.406 -7.700 1.00 0.00 N ATOM 112 CA PHE A 8 14.502 -1.252 -7.028 1.00 0.00 C ATOM 113 C PHE A 8 13.096 -0.683 -7.181 1.00 0.00 C ATOM 114 O PHE A 8 12.134 -1.423 -7.385 1.00 0.00 O ATOM 115 CB PHE A 8 14.850 -1.390 -5.544 1.00 0.00 C ATOM 116 CG PHE A 8 16.074 -2.224 -5.289 1.00 0.00 C ATOM 117 CD1 PHE A 8 16.164 -3.515 -5.785 1.00 0.00 C ATOM 118 CD2 PHE A 8 17.133 -1.718 -4.553 1.00 0.00 C ATOM 119 CE1 PHE A 8 17.288 -4.285 -5.552 1.00 0.00 C ATOM 120 CE2 PHE A 8 18.259 -2.483 -4.317 1.00 0.00 C ATOM 121 CZ PHE A 8 18.337 -3.768 -4.817 1.00 0.00 C ATOM 0 H PHE A 8 16.204 -0.027 -7.087 1.00 0.00 H new ATOM 0 HA PHE A 8 14.528 -2.237 -7.494 1.00 0.00 H new ATOM 0 HB2 PHE A 8 15.002 -0.397 -5.121 1.00 0.00 H new ATOM 0 HB3 PHE A 8 14.003 -1.833 -5.020 1.00 0.00 H new ATOM 0 HD1 PHE A 8 15.347 -3.924 -6.360 1.00 0.00 H new ATOM 0 HD2 PHE A 8 17.078 -0.714 -4.159 1.00 0.00 H new ATOM 0 HE1 PHE A 8 17.346 -5.290 -5.944 1.00 0.00 H new ATOM 0 HE2 PHE A 8 19.078 -2.076 -3.742 1.00 0.00 H new ATOM 0 HZ PHE A 8 19.216 -4.367 -4.634 1.00 0.00 H new ATOM 131 N LEU A 9 12.987 0.636 -7.083 1.00 0.00 N ATOM 132 CA LEU A 9 11.701 1.313 -7.210 1.00 0.00 C ATOM 133 C LEU A 9 11.081 1.052 -8.580 1.00 0.00 C ATOM 134 O LEU A 9 9.862 0.950 -8.712 1.00 0.00 O ATOM 135 CB LEU A 9 11.868 2.818 -6.989 1.00 0.00 C ATOM 136 CG LEU A 9 11.601 3.296 -5.561 1.00 0.00 C ATOM 137 CD1 LEU A 9 11.716 4.810 -5.476 1.00 0.00 C ATOM 138 CD2 LEU A 9 10.227 2.838 -5.093 1.00 0.00 C ATOM 0 H LEU A 9 13.776 1.261 -6.915 1.00 0.00 H new ATOM 0 HA LEU A 9 11.032 0.914 -6.447 1.00 0.00 H new ATOM 0 HB2 LEU A 9 12.884 3.100 -7.266 1.00 0.00 H new ATOM 0 HB3 LEU A 9 11.195 3.346 -7.664 1.00 0.00 H new ATOM 0 HG LEU A 9 12.352 2.856 -4.905 1.00 0.00 H new ATOM 0 HD11 LEU A 9 11.523 5.133 -4.453 1.00 0.00 H new ATOM 0 HD12 LEU A 9 12.720 5.116 -5.770 1.00 0.00 H new ATOM 0 HD13 LEU A 9 10.987 5.268 -6.145 1.00 0.00 H new ATOM 0 HD21 LEU A 9 10.054 3.187 -4.075 1.00 0.00 H new ATOM 0 HD22 LEU A 9 9.462 3.249 -5.752 1.00 0.00 H new ATOM 0 HD23 LEU A 9 10.179 1.749 -5.116 1.00 0.00 H new ATOM 150 N VAL A 10 11.927 0.952 -9.597 1.00 0.00 N ATOM 151 CA VAL A 10 11.477 0.711 -10.947 1.00 0.00 C ATOM 152 C VAL A 10 10.752 -0.628 -11.062 1.00 0.00 C ATOM 153 O VAL A 10 9.748 -0.742 -11.764 1.00 0.00 O ATOM 154 CB VAL A 10 12.675 0.730 -11.906 1.00 0.00 C ATOM 155 CG1 VAL A 10 12.214 0.546 -13.332 1.00 0.00 C ATOM 156 CG2 VAL A 10 13.460 2.024 -11.754 1.00 0.00 C ATOM 0 H VAL A 10 12.939 1.036 -9.502 1.00 0.00 H new ATOM 0 HA VAL A 10 10.776 1.502 -11.214 1.00 0.00 H new ATOM 0 HB VAL A 10 13.335 -0.100 -11.652 1.00 0.00 H new ATOM 0 HG11 VAL A 10 13.077 0.562 -13.998 1.00 0.00 H new ATOM 0 HG12 VAL A 10 11.699 -0.410 -13.428 1.00 0.00 H new ATOM 0 HG13 VAL A 10 11.533 1.353 -13.601 1.00 0.00 H new ATOM 0 HG21 VAL A 10 14.306 2.020 -12.442 1.00 0.00 H new ATOM 0 HG22 VAL A 10 12.813 2.871 -11.980 1.00 0.00 H new ATOM 0 HG23 VAL A 10 13.825 2.110 -10.731 1.00 0.00 H new ATOM 166 N THR A 11 11.270 -1.640 -10.373 1.00 0.00 N ATOM 167 CA THR A 11 10.675 -2.972 -10.404 1.00 0.00 C ATOM 168 C THR A 11 9.294 -2.980 -9.756 1.00 0.00 C ATOM 169 O THR A 11 8.333 -3.497 -10.324 1.00 0.00 O ATOM 170 CB THR A 11 11.586 -3.976 -9.698 1.00 0.00 C ATOM 171 OG1 THR A 11 12.935 -3.543 -9.738 1.00 0.00 O ATOM 172 CG2 THR A 11 11.531 -5.362 -10.302 1.00 0.00 C ATOM 0 H THR A 11 12.101 -1.563 -9.786 1.00 0.00 H new ATOM 0 HA THR A 11 10.562 -3.261 -11.449 1.00 0.00 H new ATOM 0 HB THR A 11 11.218 -4.029 -8.673 1.00 0.00 H new ATOM 0 HG1 THR A 11 13.502 -4.198 -9.280 1.00 0.00 H new ATOM 0 HG21 THR A 11 12.201 -6.025 -9.754 1.00 0.00 H new ATOM 0 HG22 THR A 11 10.512 -5.745 -10.242 1.00 0.00 H new ATOM 0 HG23 THR A 11 11.840 -5.316 -11.346 1.00 0.00 H new ATOM 180 N VAL A 12 9.207 -2.409 -8.562 1.00 0.00 N ATOM 181 CA VAL A 12 7.955 -2.352 -7.828 1.00 0.00 C ATOM 182 C VAL A 12 6.948 -1.434 -8.511 1.00 0.00 C ATOM 183 O VAL A 12 5.748 -1.707 -8.519 1.00 0.00 O ATOM 184 CB VAL A 12 8.178 -1.862 -6.388 1.00 0.00 C ATOM 185 CG1 VAL A 12 8.733 -2.979 -5.519 1.00 0.00 C ATOM 186 CG2 VAL A 12 9.092 -0.646 -6.358 1.00 0.00 C ATOM 0 H VAL A 12 9.996 -1.977 -8.081 1.00 0.00 H new ATOM 0 HA VAL A 12 7.557 -3.366 -7.809 1.00 0.00 H new ATOM 0 HB VAL A 12 7.212 -1.563 -5.982 1.00 0.00 H new ATOM 0 HG11 VAL A 12 8.883 -2.610 -4.504 1.00 0.00 H new ATOM 0 HG12 VAL A 12 8.029 -3.811 -5.502 1.00 0.00 H new ATOM 0 HG13 VAL A 12 9.685 -3.318 -5.926 1.00 0.00 H new ATOM 0 HG21 VAL A 12 9.232 -0.321 -5.327 1.00 0.00 H new ATOM 0 HG22 VAL A 12 10.058 -0.906 -6.791 1.00 0.00 H new ATOM 0 HG23 VAL A 12 8.642 0.162 -6.935 1.00 0.00 H new ATOM 196 N ARG A 13 7.446 -0.344 -9.077 1.00 0.00 N ATOM 197 CA ARG A 13 6.593 0.624 -9.759 1.00 0.00 C ATOM 198 C ARG A 13 5.838 -0.025 -10.915 1.00 0.00 C ATOM 199 O ARG A 13 4.700 0.342 -11.207 1.00 0.00 O ATOM 200 CB ARG A 13 7.430 1.796 -10.276 1.00 0.00 C ATOM 201 CG ARG A 13 7.673 2.877 -9.234 1.00 0.00 C ATOM 202 CD ARG A 13 6.735 4.058 -9.425 1.00 0.00 C ATOM 203 NE ARG A 13 7.396 5.182 -10.082 1.00 0.00 N ATOM 204 CZ ARG A 13 6.746 6.179 -10.678 1.00 0.00 C ATOM 205 NH1 ARG A 13 5.419 6.196 -10.701 1.00 0.00 N ATOM 206 NH2 ARG A 13 7.426 7.163 -11.252 1.00 0.00 N ATOM 0 H ARG A 13 8.438 -0.106 -9.078 1.00 0.00 H new ATOM 0 HA ARG A 13 5.863 0.994 -9.039 1.00 0.00 H new ATOM 0 HB2 ARG A 13 8.391 1.419 -10.627 1.00 0.00 H new ATOM 0 HB3 ARG A 13 6.928 2.239 -11.136 1.00 0.00 H new ATOM 0 HG2 ARG A 13 7.535 2.460 -8.237 1.00 0.00 H new ATOM 0 HG3 ARG A 13 8.706 3.218 -9.297 1.00 0.00 H new ATOM 0 HD2 ARG A 13 5.876 3.746 -10.018 1.00 0.00 H new ATOM 0 HD3 ARG A 13 6.354 4.378 -8.455 1.00 0.00 H new ATOM 0 HE ARG A 13 8.416 5.205 -10.084 1.00 0.00 H new ATOM 0 HH11 ARG A 13 4.892 5.442 -10.260 1.00 0.00 H new ATOM 0 HH12 ARG A 13 4.927 6.963 -11.159 1.00 0.00 H new ATOM 0 HH21 ARG A 13 8.446 7.155 -11.236 1.00 0.00 H new ATOM 0 HH22 ARG A 13 6.929 7.928 -11.709 1.00 0.00 H new ATOM 220 N ILE A 14 6.474 -0.991 -11.568 1.00 0.00 N ATOM 221 CA ILE A 14 5.854 -1.687 -12.690 1.00 0.00 C ATOM 222 C ILE A 14 4.703 -2.569 -12.214 1.00 0.00 C ATOM 223 O ILE A 14 3.691 -2.711 -12.901 1.00 0.00 O ATOM 224 CB ILE A 14 6.877 -2.553 -13.455 1.00 0.00 C ATOM 225 CG1 ILE A 14 8.049 -1.690 -13.930 1.00 0.00 C ATOM 226 CG2 ILE A 14 6.215 -3.251 -14.637 1.00 0.00 C ATOM 227 CD1 ILE A 14 9.376 -2.417 -13.920 1.00 0.00 C ATOM 0 H ILE A 14 7.416 -1.310 -11.341 1.00 0.00 H new ATOM 0 HA ILE A 14 5.469 -0.923 -13.366 1.00 0.00 H new ATOM 0 HB ILE A 14 7.258 -3.318 -12.778 1.00 0.00 H new ATOM 0 HG12 ILE A 14 7.844 -1.338 -14.941 1.00 0.00 H new ATOM 0 HG13 ILE A 14 8.122 -0.808 -13.294 1.00 0.00 H new ATOM 0 HG21 ILE A 14 6.954 -3.856 -15.163 1.00 0.00 H new ATOM 0 HG22 ILE A 14 5.410 -3.892 -14.277 1.00 0.00 H new ATOM 0 HG23 ILE A 14 5.807 -2.505 -15.318 1.00 0.00 H new ATOM 0 HD11 ILE A 14 10.161 -1.746 -14.268 1.00 0.00 H new ATOM 0 HD12 ILE A 14 9.603 -2.746 -12.906 1.00 0.00 H new ATOM 0 HD13 ILE A 14 9.321 -3.284 -14.579 1.00 0.00 H new ATOM 239 N GLN A 15 4.864 -3.157 -11.034 1.00 0.00 N ATOM 240 CA GLN A 15 3.838 -4.022 -10.464 1.00 0.00 C ATOM 241 C GLN A 15 2.639 -3.203 -9.993 1.00 0.00 C ATOM 242 O GLN A 15 1.507 -3.687 -9.991 1.00 0.00 O ATOM 243 CB GLN A 15 4.414 -4.830 -9.298 1.00 0.00 C ATOM 244 CG GLN A 15 4.304 -6.335 -9.489 1.00 0.00 C ATOM 245 CD GLN A 15 3.879 -7.052 -8.223 1.00 0.00 C ATOM 246 OE1 GLN A 15 2.702 -7.360 -8.035 1.00 0.00 O ATOM 247 NE2 GLN A 15 4.838 -7.323 -7.345 1.00 0.00 N ATOM 0 H GLN A 15 5.696 -3.050 -10.453 1.00 0.00 H new ATOM 0 HA GLN A 15 3.502 -4.710 -11.240 1.00 0.00 H new ATOM 0 HB2 GLN A 15 5.463 -4.564 -9.166 1.00 0.00 H new ATOM 0 HB3 GLN A 15 3.896 -4.549 -8.381 1.00 0.00 H new ATOM 0 HG2 GLN A 15 3.585 -6.546 -10.281 1.00 0.00 H new ATOM 0 HG3 GLN A 15 5.266 -6.727 -9.819 1.00 0.00 H new ATOM 0 HE21 GLN A 15 5.801 -7.050 -7.541 1.00 0.00 H new ATOM 0 HE22 GLN A 15 4.612 -7.804 -6.475 1.00 0.00 H new ATOM 256 N ARG A 16 2.897 -1.962 -9.594 1.00 0.00 N ATOM 257 CA ARG A 16 1.842 -1.073 -9.120 1.00 0.00 C ATOM 258 C ARG A 16 0.769 -0.866 -10.188 1.00 0.00 C ATOM 259 O ARG A 16 -0.357 -0.477 -9.879 1.00 0.00 O ATOM 260 CB ARG A 16 2.433 0.276 -8.706 1.00 0.00 C ATOM 261 CG ARG A 16 1.820 0.845 -7.436 1.00 0.00 C ATOM 262 CD ARG A 16 1.433 2.305 -7.606 1.00 0.00 C ATOM 263 NE ARG A 16 0.398 2.482 -8.622 1.00 0.00 N ATOM 264 CZ ARG A 16 -0.297 3.605 -8.785 1.00 0.00 C ATOM 265 NH1 ARG A 16 -0.071 4.653 -8.002 1.00 0.00 N ATOM 266 NH2 ARG A 16 -1.221 3.681 -9.734 1.00 0.00 N ATOM 0 H ARG A 16 3.829 -1.548 -9.589 1.00 0.00 H new ATOM 0 HA ARG A 16 1.374 -1.542 -8.254 1.00 0.00 H new ATOM 0 HB2 ARG A 16 3.508 0.164 -8.562 1.00 0.00 H new ATOM 0 HB3 ARG A 16 2.293 0.989 -9.518 1.00 0.00 H new ATOM 0 HG2 ARG A 16 0.939 0.264 -7.165 1.00 0.00 H new ATOM 0 HG3 ARG A 16 2.530 0.750 -6.614 1.00 0.00 H new ATOM 0 HD2 ARG A 16 1.078 2.699 -6.654 1.00 0.00 H new ATOM 0 HD3 ARG A 16 2.314 2.884 -7.882 1.00 0.00 H new ATOM 0 HE ARG A 16 0.196 1.698 -9.243 1.00 0.00 H new ATOM 0 HH11 ARG A 16 0.638 4.600 -7.271 1.00 0.00 H new ATOM 0 HH12 ARG A 16 -0.607 5.511 -8.131 1.00 0.00 H new ATOM 0 HH21 ARG A 16 -1.398 2.879 -10.338 1.00 0.00 H new ATOM 0 HH22 ARG A 16 -1.754 4.542 -9.859 1.00 0.00 H new ATOM 280 N ALA A 17 1.123 -1.126 -11.444 1.00 0.00 N ATOM 281 CA ALA A 17 0.185 -0.963 -12.548 1.00 0.00 C ATOM 282 C ALA A 17 -0.844 -2.091 -12.576 1.00 0.00 C ATOM 283 O ALA A 17 -1.888 -1.973 -13.218 1.00 0.00 O ATOM 284 CB ALA A 17 0.935 -0.899 -13.870 1.00 0.00 C ATOM 0 H ALA A 17 2.050 -1.449 -11.721 1.00 0.00 H new ATOM 0 HA ALA A 17 -0.351 -0.026 -12.397 1.00 0.00 H new ATOM 0 HB1 ALA A 17 0.223 -0.777 -14.687 1.00 0.00 H new ATOM 0 HB2 ALA A 17 1.622 -0.053 -13.858 1.00 0.00 H new ATOM 0 HB3 ALA A 17 1.498 -1.821 -14.014 1.00 0.00 H new ATOM 290 N GLY A 18 -0.547 -3.183 -11.876 1.00 0.00 N ATOM 291 CA GLY A 18 -1.461 -4.309 -11.837 1.00 0.00 C ATOM 292 C GLY A 18 -1.937 -4.617 -10.431 1.00 0.00 C ATOM 293 O GLY A 18 -1.951 -5.774 -10.012 1.00 0.00 O ATOM 0 H GLY A 18 0.310 -3.307 -11.336 1.00 0.00 H new ATOM 0 HA2 GLY A 18 -2.322 -4.097 -12.471 1.00 0.00 H new ATOM 0 HA3 GLY A 18 -0.968 -5.188 -12.252 1.00 0.00 H new ATOM 297 N ARG A 19 -2.326 -3.577 -9.699 1.00 0.00 N ATOM 298 CA ARG A 19 -2.803 -3.741 -8.331 1.00 0.00 C ATOM 299 C ARG A 19 -4.025 -2.863 -8.069 1.00 0.00 C ATOM 300 O ARG A 19 -4.243 -1.867 -8.759 1.00 0.00 O ATOM 301 CB ARG A 19 -1.692 -3.397 -7.337 1.00 0.00 C ATOM 302 CG ARG A 19 -0.618 -4.466 -7.230 1.00 0.00 C ATOM 303 CD ARG A 19 0.394 -4.133 -6.145 1.00 0.00 C ATOM 304 NE ARG A 19 1.634 -3.594 -6.700 1.00 0.00 N ATOM 305 CZ ARG A 19 2.699 -3.277 -5.966 1.00 0.00 C ATOM 306 NH1 ARG A 19 2.679 -3.444 -4.649 1.00 0.00 N ATOM 307 NH2 ARG A 19 3.786 -2.794 -6.550 1.00 0.00 N ATOM 0 H ARG A 19 -2.320 -2.612 -10.031 1.00 0.00 H new ATOM 0 HA ARG A 19 -3.092 -4.783 -8.197 1.00 0.00 H new ATOM 0 HB2 ARG A 19 -1.228 -2.457 -7.635 1.00 0.00 H new ATOM 0 HB3 ARG A 19 -2.133 -3.237 -6.353 1.00 0.00 H new ATOM 0 HG2 ARG A 19 -1.082 -5.428 -7.014 1.00 0.00 H new ATOM 0 HG3 ARG A 19 -0.107 -4.567 -8.187 1.00 0.00 H new ATOM 0 HD2 ARG A 19 -0.039 -3.409 -5.455 1.00 0.00 H new ATOM 0 HD3 ARG A 19 0.615 -5.031 -5.568 1.00 0.00 H new ATOM 0 HE ARG A 19 1.687 -3.452 -7.709 1.00 0.00 H new ATOM 0 HH11 ARG A 19 1.845 -3.817 -4.195 1.00 0.00 H new ATOM 0 HH12 ARG A 19 3.497 -3.200 -4.091 1.00 0.00 H new ATOM 0 HH21 ARG A 19 3.807 -2.665 -7.562 1.00 0.00 H new ATOM 0 HH22 ARG A 19 4.602 -2.551 -5.988 1.00 0.00 H new ATOM 321 N PRO A 20 -4.841 -3.221 -7.061 1.00 0.00 N ATOM 322 CA PRO A 20 -6.045 -2.460 -6.709 1.00 0.00 C ATOM 323 C PRO A 20 -5.715 -1.064 -6.204 1.00 0.00 C ATOM 324 O PRO A 20 -6.205 -0.065 -6.730 1.00 0.00 O ATOM 325 CB PRO A 20 -6.696 -3.287 -5.591 1.00 0.00 C ATOM 326 CG PRO A 20 -6.038 -4.625 -5.650 1.00 0.00 C ATOM 327 CD PRO A 20 -4.657 -4.389 -6.188 1.00 0.00 C ATOM 0 HA PRO A 20 -6.692 -2.313 -7.574 1.00 0.00 H new ATOM 0 HB2 PRO A 20 -6.546 -2.819 -4.618 1.00 0.00 H new ATOM 0 HB3 PRO A 20 -7.772 -3.372 -5.742 1.00 0.00 H new ATOM 0 HG2 PRO A 20 -5.998 -5.083 -4.662 1.00 0.00 H new ATOM 0 HG3 PRO A 20 -6.596 -5.305 -6.294 1.00 0.00 H new ATOM 0 HD2 PRO A 20 -3.941 -4.189 -5.391 1.00 0.00 H new ATOM 0 HD3 PRO A 20 -4.286 -5.252 -6.740 1.00 0.00 H new ATOM 335 N LEU A 21 -4.882 -1.011 -5.174 1.00 0.00 N ATOM 336 CA LEU A 21 -4.470 0.255 -4.571 1.00 0.00 C ATOM 337 C LEU A 21 -5.648 0.972 -3.914 1.00 0.00 C ATOM 338 O LEU A 21 -5.545 2.142 -3.546 1.00 0.00 O ATOM 339 CB LEU A 21 -3.836 1.163 -5.625 1.00 0.00 C ATOM 340 CG LEU A 21 -2.318 1.037 -5.761 1.00 0.00 C ATOM 341 CD1 LEU A 21 -1.639 1.282 -4.422 1.00 0.00 C ATOM 342 CD2 LEU A 21 -1.945 -0.333 -6.308 1.00 0.00 C ATOM 0 H LEU A 21 -4.474 -1.836 -4.734 1.00 0.00 H new ATOM 0 HA LEU A 21 -3.736 0.028 -3.798 1.00 0.00 H new ATOM 0 HB2 LEU A 21 -4.291 0.945 -6.591 1.00 0.00 H new ATOM 0 HB3 LEU A 21 -4.079 2.198 -5.384 1.00 0.00 H new ATOM 0 HG LEU A 21 -1.971 1.794 -6.464 1.00 0.00 H new ATOM 0 HD11 LEU A 21 -0.559 1.188 -4.539 1.00 0.00 H new ATOM 0 HD12 LEU A 21 -1.880 2.285 -4.070 1.00 0.00 H new ATOM 0 HD13 LEU A 21 -1.991 0.549 -3.696 1.00 0.00 H new ATOM 0 HD21 LEU A 21 -0.861 -0.406 -6.399 1.00 0.00 H new ATOM 0 HD22 LEU A 21 -2.305 -1.106 -5.629 1.00 0.00 H new ATOM 0 HD23 LEU A 21 -2.401 -0.470 -7.289 1.00 0.00 H new ATOM 354 N GLN A 22 -6.765 0.268 -3.770 1.00 0.00 N ATOM 355 CA GLN A 22 -7.958 0.843 -3.157 1.00 0.00 C ATOM 356 C GLN A 22 -8.559 -0.109 -2.129 1.00 0.00 C ATOM 357 O GLN A 22 -8.961 0.308 -1.043 1.00 0.00 O ATOM 358 CB GLN A 22 -8.997 1.176 -4.229 1.00 0.00 C ATOM 359 CG GLN A 22 -8.491 2.140 -5.290 1.00 0.00 C ATOM 360 CD GLN A 22 -9.548 2.478 -6.323 1.00 0.00 C ATOM 361 OE1 GLN A 22 -10.713 2.109 -6.179 1.00 0.00 O ATOM 362 NE2 GLN A 22 -9.144 3.181 -7.375 1.00 0.00 N ATOM 0 H GLN A 22 -6.870 -0.701 -4.069 1.00 0.00 H new ATOM 0 HA GLN A 22 -7.665 1.760 -2.646 1.00 0.00 H new ATOM 0 HB2 GLN A 22 -9.317 0.253 -4.712 1.00 0.00 H new ATOM 0 HB3 GLN A 22 -9.876 1.606 -3.749 1.00 0.00 H new ATOM 0 HG2 GLN A 22 -8.151 3.058 -4.810 1.00 0.00 H new ATOM 0 HG3 GLN A 22 -7.626 1.703 -5.790 1.00 0.00 H new ATOM 0 HE21 GLN A 22 -8.168 3.466 -7.454 1.00 0.00 H new ATOM 0 HE22 GLN A 22 -9.810 3.436 -8.104 1.00 0.00 H new ATOM 371 N GLU A 23 -8.616 -1.388 -2.479 1.00 0.00 N ATOM 372 CA GLU A 23 -9.168 -2.403 -1.587 1.00 0.00 C ATOM 373 C GLU A 23 -8.437 -2.410 -0.248 1.00 0.00 C ATOM 374 O GLU A 23 -9.022 -2.726 0.788 1.00 0.00 O ATOM 375 CB GLU A 23 -9.082 -3.785 -2.239 1.00 0.00 C ATOM 376 CG GLU A 23 -10.380 -4.231 -2.891 1.00 0.00 C ATOM 377 CD GLU A 23 -11.289 -4.972 -1.929 1.00 0.00 C ATOM 378 OE1 GLU A 23 -12.085 -4.307 -1.233 1.00 0.00 O ATOM 379 OE2 GLU A 23 -11.203 -6.217 -1.871 1.00 0.00 O ATOM 0 H GLU A 23 -8.287 -1.748 -3.375 1.00 0.00 H new ATOM 0 HA GLU A 23 -10.215 -2.160 -1.404 1.00 0.00 H new ATOM 0 HB2 GLU A 23 -8.292 -3.775 -2.990 1.00 0.00 H new ATOM 0 HB3 GLU A 23 -8.794 -4.517 -1.484 1.00 0.00 H new ATOM 0 HG2 GLU A 23 -10.904 -3.359 -3.283 1.00 0.00 H new ATOM 0 HG3 GLU A 23 -10.153 -4.875 -3.741 1.00 0.00 H new ATOM 386 N ARG A 24 -7.155 -2.060 -0.276 1.00 0.00 N ATOM 387 CA ARG A 24 -6.346 -2.026 0.937 1.00 0.00 C ATOM 388 C ARG A 24 -6.929 -1.046 1.949 1.00 0.00 C ATOM 389 O ARG A 24 -6.910 -1.296 3.154 1.00 0.00 O ATOM 390 CB ARG A 24 -4.903 -1.640 0.604 1.00 0.00 C ATOM 391 CG ARG A 24 -3.982 -2.834 0.417 1.00 0.00 C ATOM 392 CD ARG A 24 -2.905 -2.550 -0.618 1.00 0.00 C ATOM 393 NE ARG A 24 -2.101 -1.382 -0.265 1.00 0.00 N ATOM 394 CZ ARG A 24 -1.118 -0.902 -1.023 1.00 0.00 C ATOM 395 NH1 ARG A 24 -0.813 -1.487 -2.175 1.00 0.00 N ATOM 396 NH2 ARG A 24 -0.437 0.165 -0.628 1.00 0.00 N ATOM 0 H ARG A 24 -6.654 -1.796 -1.125 1.00 0.00 H new ATOM 0 HA ARG A 24 -6.353 -3.023 1.378 1.00 0.00 H new ATOM 0 HB2 ARG A 24 -4.897 -1.041 -0.307 1.00 0.00 H new ATOM 0 HB3 ARG A 24 -4.511 -1.010 1.403 1.00 0.00 H new ATOM 0 HG2 ARG A 24 -3.515 -3.088 1.369 1.00 0.00 H new ATOM 0 HG3 ARG A 24 -4.566 -3.701 0.107 1.00 0.00 H new ATOM 0 HD2 ARG A 24 -2.256 -3.421 -0.715 1.00 0.00 H new ATOM 0 HD3 ARG A 24 -3.370 -2.389 -1.591 1.00 0.00 H new ATOM 0 HE ARG A 24 -2.305 -0.907 0.614 1.00 0.00 H new ATOM 0 HH11 ARG A 24 -1.333 -2.309 -2.483 1.00 0.00 H new ATOM 0 HH12 ARG A 24 -0.059 -1.115 -2.752 1.00 0.00 H new ATOM 0 HH21 ARG A 24 -0.667 0.618 0.257 1.00 0.00 H new ATOM 0 HH22 ARG A 24 0.316 0.533 -1.209 1.00 0.00 H new ATOM 410 N VAL A 25 -7.449 0.068 1.448 1.00 0.00 N ATOM 411 CA VAL A 25 -8.042 1.087 2.305 1.00 0.00 C ATOM 412 C VAL A 25 -9.327 0.579 2.949 1.00 0.00 C ATOM 413 O VAL A 25 -9.629 0.902 4.098 1.00 0.00 O ATOM 414 CB VAL A 25 -8.349 2.376 1.519 1.00 0.00 C ATOM 415 CG1 VAL A 25 -8.827 3.476 2.456 1.00 0.00 C ATOM 416 CG2 VAL A 25 -7.126 2.830 0.735 1.00 0.00 C ATOM 0 H VAL A 25 -7.472 0.289 0.452 1.00 0.00 H new ATOM 0 HA VAL A 25 -7.311 1.312 3.082 1.00 0.00 H new ATOM 0 HB VAL A 25 -9.149 2.162 0.810 1.00 0.00 H new ATOM 0 HG11 VAL A 25 -9.038 4.378 1.881 1.00 0.00 H new ATOM 0 HG12 VAL A 25 -9.733 3.151 2.967 1.00 0.00 H new ATOM 0 HG13 VAL A 25 -8.052 3.689 3.192 1.00 0.00 H new ATOM 0 HG21 VAL A 25 -7.363 3.742 0.187 1.00 0.00 H new ATOM 0 HG22 VAL A 25 -6.304 3.024 1.424 1.00 0.00 H new ATOM 0 HG23 VAL A 25 -6.834 2.050 0.032 1.00 0.00 H new ATOM 426 N PHE A 26 -10.078 -0.220 2.200 1.00 0.00 N ATOM 427 CA PHE A 26 -11.332 -0.777 2.693 1.00 0.00 C ATOM 428 C PHE A 26 -11.086 -1.684 3.894 1.00 0.00 C ATOM 429 O PHE A 26 -11.891 -1.730 4.825 1.00 0.00 O ATOM 430 CB PHE A 26 -12.039 -1.559 1.584 1.00 0.00 C ATOM 431 CG PHE A 26 -13.528 -1.358 1.564 1.00 0.00 C ATOM 432 CD1 PHE A 26 -14.281 -1.545 2.712 1.00 0.00 C ATOM 433 CD2 PHE A 26 -14.174 -0.982 0.397 1.00 0.00 C ATOM 434 CE1 PHE A 26 -15.651 -1.361 2.697 1.00 0.00 C ATOM 435 CE2 PHE A 26 -15.543 -0.797 0.375 1.00 0.00 C ATOM 436 CZ PHE A 26 -16.282 -0.986 1.527 1.00 0.00 C ATOM 0 H PHE A 26 -9.840 -0.497 1.248 1.00 0.00 H new ATOM 0 HA PHE A 26 -11.970 0.049 3.007 1.00 0.00 H new ATOM 0 HB2 PHE A 26 -11.627 -1.260 0.620 1.00 0.00 H new ATOM 0 HB3 PHE A 26 -11.825 -2.621 1.706 1.00 0.00 H new ATOM 0 HD1 PHE A 26 -13.792 -1.838 3.629 1.00 0.00 H new ATOM 0 HD2 PHE A 26 -13.601 -0.832 -0.506 1.00 0.00 H new ATOM 0 HE1 PHE A 26 -16.227 -1.510 3.598 1.00 0.00 H new ATOM 0 HE2 PHE A 26 -16.035 -0.505 -0.541 1.00 0.00 H new ATOM 0 HZ PHE A 26 -17.352 -0.841 1.513 1.00 0.00 H new ATOM 446 N LEU A 27 -9.969 -2.402 3.867 1.00 0.00 N ATOM 447 CA LEU A 27 -9.617 -3.307 4.954 1.00 0.00 C ATOM 448 C LEU A 27 -9.461 -2.544 6.264 1.00 0.00 C ATOM 449 O LEU A 27 -9.813 -3.045 7.331 1.00 0.00 O ATOM 450 CB LEU A 27 -8.322 -4.054 4.623 1.00 0.00 C ATOM 451 CG LEU A 27 -8.517 -5.440 4.001 1.00 0.00 C ATOM 452 CD1 LEU A 27 -7.648 -5.603 2.763 1.00 0.00 C ATOM 453 CD2 LEU A 27 -8.221 -6.533 5.017 1.00 0.00 C ATOM 0 H LEU A 27 -9.292 -2.375 3.104 1.00 0.00 H new ATOM 0 HA LEU A 27 -10.424 -4.031 5.071 1.00 0.00 H new ATOM 0 HB2 LEU A 27 -7.733 -3.444 3.938 1.00 0.00 H new ATOM 0 HB3 LEU A 27 -7.738 -4.161 5.537 1.00 0.00 H new ATOM 0 HG LEU A 27 -9.560 -5.533 3.697 1.00 0.00 H new ATOM 0 HD11 LEU A 27 -7.803 -6.595 2.338 1.00 0.00 H new ATOM 0 HD12 LEU A 27 -7.918 -4.846 2.027 1.00 0.00 H new ATOM 0 HD13 LEU A 27 -6.599 -5.485 3.036 1.00 0.00 H new ATOM 0 HD21 LEU A 27 -8.366 -7.509 4.554 1.00 0.00 H new ATOM 0 HD22 LEU A 27 -7.190 -6.443 5.358 1.00 0.00 H new ATOM 0 HD23 LEU A 27 -8.895 -6.431 5.868 1.00 0.00 H new ATOM 464 N VAL A 28 -8.937 -1.327 6.176 1.00 0.00 N ATOM 465 CA VAL A 28 -8.742 -0.496 7.356 1.00 0.00 C ATOM 466 C VAL A 28 -10.068 -0.231 8.056 1.00 0.00 C ATOM 467 O VAL A 28 -10.195 -0.418 9.266 1.00 0.00 O ATOM 468 CB VAL A 28 -8.084 0.849 6.997 1.00 0.00 C ATOM 469 CG1 VAL A 28 -7.707 1.613 8.257 1.00 0.00 C ATOM 470 CG2 VAL A 28 -6.864 0.627 6.115 1.00 0.00 C ATOM 0 H VAL A 28 -8.640 -0.895 5.301 1.00 0.00 H new ATOM 0 HA VAL A 28 -8.079 -1.044 8.026 1.00 0.00 H new ATOM 0 HB VAL A 28 -8.804 1.448 6.439 1.00 0.00 H new ATOM 0 HG11 VAL A 28 -7.243 2.561 7.983 1.00 0.00 H new ATOM 0 HG12 VAL A 28 -8.603 1.805 8.848 1.00 0.00 H new ATOM 0 HG13 VAL A 28 -7.004 1.022 8.844 1.00 0.00 H new ATOM 0 HG21 VAL A 28 -6.412 1.588 5.871 1.00 0.00 H new ATOM 0 HG22 VAL A 28 -6.139 0.009 6.645 1.00 0.00 H new ATOM 0 HG23 VAL A 28 -7.166 0.125 5.196 1.00 0.00 H new ATOM 480 N LYS A 29 -11.054 0.199 7.281 1.00 0.00 N ATOM 481 CA LYS A 29 -12.379 0.486 7.816 1.00 0.00 C ATOM 482 C LYS A 29 -13.090 -0.801 8.220 1.00 0.00 C ATOM 483 O LYS A 29 -13.821 -0.835 9.209 1.00 0.00 O ATOM 484 CB LYS A 29 -13.217 1.244 6.784 1.00 0.00 C ATOM 485 CG LYS A 29 -13.069 2.754 6.874 1.00 0.00 C ATOM 486 CD LYS A 29 -14.305 3.465 6.347 1.00 0.00 C ATOM 487 CE LYS A 29 -14.086 4.967 6.251 1.00 0.00 C ATOM 488 NZ LYS A 29 -15.297 5.732 6.656 1.00 0.00 N ATOM 0 H LYS A 29 -10.962 0.357 6.278 1.00 0.00 H new ATOM 0 HA LYS A 29 -12.259 1.109 8.702 1.00 0.00 H new ATOM 0 HB2 LYS A 29 -12.930 0.918 5.784 1.00 0.00 H new ATOM 0 HB3 LYS A 29 -14.267 0.981 6.916 1.00 0.00 H new ATOM 0 HG2 LYS A 29 -12.895 3.043 7.911 1.00 0.00 H new ATOM 0 HG3 LYS A 29 -12.195 3.070 6.304 1.00 0.00 H new ATOM 0 HD2 LYS A 29 -14.562 3.070 5.364 1.00 0.00 H new ATOM 0 HD3 LYS A 29 -15.151 3.261 7.003 1.00 0.00 H new ATOM 0 HE2 LYS A 29 -13.247 5.253 6.886 1.00 0.00 H new ATOM 0 HE3 LYS A 29 -13.816 5.230 5.228 1.00 0.00 H new ATOM 0 HZ1 LYS A 29 -15.106 6.751 6.576 1.00 0.00 H new ATOM 0 HZ2 LYS A 29 -16.092 5.479 6.035 1.00 0.00 H new ATOM 0 HZ3 LYS A 29 -15.540 5.501 7.640 1.00 0.00 H new ATOM 502 N PHE A 30 -12.868 -1.859 7.446 1.00 0.00 N ATOM 503 CA PHE A 30 -13.486 -3.151 7.721 1.00 0.00 C ATOM 504 C PHE A 30 -12.931 -3.754 9.008 1.00 0.00 C ATOM 505 O PHE A 30 -13.685 -4.235 9.855 1.00 0.00 O ATOM 506 CB PHE A 30 -13.255 -4.109 6.550 1.00 0.00 C ATOM 507 CG PHE A 30 -14.526 -4.649 5.958 1.00 0.00 C ATOM 508 CD1 PHE A 30 -15.582 -3.803 5.662 1.00 0.00 C ATOM 509 CD2 PHE A 30 -14.664 -6.003 5.699 1.00 0.00 C ATOM 510 CE1 PHE A 30 -16.752 -4.297 5.117 1.00 0.00 C ATOM 511 CE2 PHE A 30 -15.831 -6.504 5.154 1.00 0.00 C ATOM 512 CZ PHE A 30 -16.877 -5.649 4.863 1.00 0.00 C ATOM 0 H PHE A 30 -12.265 -1.847 6.624 1.00 0.00 H new ATOM 0 HA PHE A 30 -14.558 -2.997 7.847 1.00 0.00 H new ATOM 0 HB2 PHE A 30 -12.693 -3.591 5.773 1.00 0.00 H new ATOM 0 HB3 PHE A 30 -12.639 -4.942 6.888 1.00 0.00 H new ATOM 0 HD1 PHE A 30 -15.490 -2.745 5.859 1.00 0.00 H new ATOM 0 HD2 PHE A 30 -13.850 -6.675 5.926 1.00 0.00 H new ATOM 0 HE1 PHE A 30 -17.568 -3.627 4.890 1.00 0.00 H new ATOM 0 HE2 PHE A 30 -15.925 -7.561 4.956 1.00 0.00 H new ATOM 0 HZ PHE A 30 -17.791 -6.037 4.438 1.00 0.00 H new ATOM 522 N VAL A 31 -11.610 -3.721 9.150 1.00 0.00 N ATOM 523 CA VAL A 31 -10.958 -4.260 10.337 1.00 0.00 C ATOM 524 C VAL A 31 -11.263 -3.403 11.561 1.00 0.00 C ATOM 525 O VAL A 31 -11.416 -3.917 12.669 1.00 0.00 O ATOM 526 CB VAL A 31 -9.430 -4.354 10.150 1.00 0.00 C ATOM 527 CG1 VAL A 31 -8.775 -4.981 11.372 1.00 0.00 C ATOM 528 CG2 VAL A 31 -9.094 -5.145 8.895 1.00 0.00 C ATOM 0 H VAL A 31 -10.971 -3.327 8.459 1.00 0.00 H new ATOM 0 HA VAL A 31 -11.354 -5.264 10.490 1.00 0.00 H new ATOM 0 HB VAL A 31 -9.037 -3.344 10.035 1.00 0.00 H new ATOM 0 HG11 VAL A 31 -7.697 -5.038 11.218 1.00 0.00 H new ATOM 0 HG12 VAL A 31 -8.985 -4.371 12.251 1.00 0.00 H new ATOM 0 HG13 VAL A 31 -9.173 -5.984 11.524 1.00 0.00 H new ATOM 0 HG21 VAL A 31 -8.012 -5.201 8.779 1.00 0.00 H new ATOM 0 HG22 VAL A 31 -9.503 -6.152 8.979 1.00 0.00 H new ATOM 0 HG23 VAL A 31 -9.527 -4.650 8.026 1.00 0.00 H new ATOM 538 N ARG A 32 -11.351 -2.094 11.351 1.00 0.00 N ATOM 539 CA ARG A 32 -11.640 -1.163 12.435 1.00 0.00 C ATOM 540 C ARG A 32 -12.983 -1.485 13.084 1.00 0.00 C ATOM 541 O ARG A 32 -13.176 -1.262 14.279 1.00 0.00 O ATOM 542 CB ARG A 32 -11.642 0.276 11.913 1.00 0.00 C ATOM 543 CG ARG A 32 -10.385 1.054 12.269 1.00 0.00 C ATOM 544 CD ARG A 32 -10.703 2.503 12.603 1.00 0.00 C ATOM 545 NE ARG A 32 -10.967 2.691 14.028 1.00 0.00 N ATOM 546 CZ ARG A 32 -10.971 3.878 14.631 1.00 0.00 C ATOM 547 NH1 ARG A 32 -10.725 4.983 13.938 1.00 0.00 N ATOM 548 NH2 ARG A 32 -11.221 3.960 15.930 1.00 0.00 N ATOM 0 H ARG A 32 -11.226 -1.654 10.439 1.00 0.00 H new ATOM 0 HA ARG A 32 -10.859 -1.266 13.188 1.00 0.00 H new ATOM 0 HB2 ARG A 32 -11.755 0.260 10.829 1.00 0.00 H new ATOM 0 HB3 ARG A 32 -12.509 0.799 12.316 1.00 0.00 H new ATOM 0 HG2 ARG A 32 -9.893 0.583 13.120 1.00 0.00 H new ATOM 0 HG3 ARG A 32 -9.684 1.017 11.435 1.00 0.00 H new ATOM 0 HD2 ARG A 32 -9.868 3.136 12.302 1.00 0.00 H new ATOM 0 HD3 ARG A 32 -11.571 2.826 12.028 1.00 0.00 H new ATOM 0 HE ARG A 32 -11.159 1.864 14.594 1.00 0.00 H new ATOM 0 HH11 ARG A 32 -10.532 4.925 12.938 1.00 0.00 H new ATOM 0 HH12 ARG A 32 -10.729 5.890 14.405 1.00 0.00 H new ATOM 0 HH21 ARG A 32 -11.410 3.114 16.467 1.00 0.00 H new ATOM 0 HH22 ARG A 32 -11.224 4.869 16.392 1.00 0.00 H new ATOM 562 N SER A 33 -13.907 -2.012 12.287 1.00 0.00 N ATOM 563 CA SER A 33 -15.232 -2.367 12.783 1.00 0.00 C ATOM 564 C SER A 33 -15.191 -3.687 13.547 1.00 0.00 C ATOM 565 O SER A 33 -15.829 -4.665 13.156 1.00 0.00 O ATOM 566 CB SER A 33 -16.224 -2.463 11.622 1.00 0.00 C ATOM 567 OG SER A 33 -16.177 -1.301 10.813 1.00 0.00 O ATOM 0 H SER A 33 -13.763 -2.203 11.295 1.00 0.00 H new ATOM 0 HA SER A 33 -15.560 -1.584 13.467 1.00 0.00 H new ATOM 0 HB2 SER A 33 -15.996 -3.341 11.017 1.00 0.00 H new ATOM 0 HB3 SER A 33 -17.233 -2.598 12.012 1.00 0.00 H new ATOM 0 HG SER A 33 -15.332 -1.281 10.318 1.00 0.00 H new ATOM 573 N ARG A 34 -14.434 -3.708 14.639 1.00 0.00 N ATOM 574 CA ARG A 34 -14.308 -4.906 15.460 1.00 0.00 C ATOM 575 C ARG A 34 -13.963 -4.542 16.902 1.00 0.00 C ATOM 576 O ARG A 34 -12.880 -4.859 17.394 1.00 0.00 O ATOM 577 CB ARG A 34 -13.240 -5.837 14.878 1.00 0.00 C ATOM 578 CG ARG A 34 -13.638 -7.303 14.897 1.00 0.00 C ATOM 579 CD ARG A 34 -14.499 -7.662 13.697 1.00 0.00 C ATOM 580 NE ARG A 34 -14.979 -9.040 13.759 1.00 0.00 N ATOM 581 CZ ARG A 34 -14.243 -10.098 13.427 1.00 0.00 C ATOM 582 NH1 ARG A 34 -12.992 -9.941 13.011 1.00 0.00 N ATOM 583 NH2 ARG A 34 -14.758 -11.317 13.512 1.00 0.00 N ATOM 0 H ARG A 34 -13.898 -2.908 14.976 1.00 0.00 H new ATOM 0 HA ARG A 34 -15.267 -5.424 15.458 1.00 0.00 H new ATOM 0 HB2 ARG A 34 -13.030 -5.539 13.851 1.00 0.00 H new ATOM 0 HB3 ARG A 34 -12.315 -5.713 15.441 1.00 0.00 H new ATOM 0 HG2 ARG A 34 -12.742 -7.924 14.902 1.00 0.00 H new ATOM 0 HG3 ARG A 34 -14.183 -7.521 15.815 1.00 0.00 H new ATOM 0 HD2 ARG A 34 -15.351 -6.984 13.646 1.00 0.00 H new ATOM 0 HD3 ARG A 34 -13.923 -7.520 12.782 1.00 0.00 H new ATOM 0 HE ARG A 34 -15.935 -9.201 14.076 1.00 0.00 H new ATOM 0 HH11 ARG A 34 -12.590 -9.006 12.945 1.00 0.00 H new ATOM 0 HH12 ARG A 34 -12.433 -10.756 12.758 1.00 0.00 H new ATOM 0 HH21 ARG A 34 -15.718 -11.444 13.832 1.00 0.00 H new ATOM 0 HH22 ARG A 34 -14.194 -12.128 13.258 1.00 0.00 H new ATOM 597 N ARG A 35 -14.893 -3.871 17.575 1.00 0.00 N ATOM 598 CA ARG A 35 -14.690 -3.462 18.959 1.00 0.00 C ATOM 599 C ARG A 35 -13.432 -2.604 19.095 1.00 0.00 C ATOM 600 O ARG A 35 -12.320 -3.127 19.153 1.00 0.00 O ATOM 601 CB ARG A 35 -14.584 -4.692 19.860 1.00 0.00 C ATOM 602 CG ARG A 35 -14.390 -4.358 21.330 1.00 0.00 C ATOM 603 CD ARG A 35 -15.712 -4.356 22.080 1.00 0.00 C ATOM 604 NE ARG A 35 -15.587 -4.941 23.413 1.00 0.00 N ATOM 605 CZ ARG A 35 -15.122 -4.282 24.472 1.00 0.00 C ATOM 606 NH1 ARG A 35 -14.732 -3.019 24.359 1.00 0.00 N ATOM 607 NH2 ARG A 35 -15.045 -4.889 25.649 1.00 0.00 N ATOM 0 H ARG A 35 -15.795 -3.599 17.183 1.00 0.00 H new ATOM 0 HA ARG A 35 -15.548 -2.865 19.268 1.00 0.00 H new ATOM 0 HB2 ARG A 35 -15.487 -5.292 19.749 1.00 0.00 H new ATOM 0 HB3 ARG A 35 -13.750 -5.307 19.523 1.00 0.00 H new ATOM 0 HG2 ARG A 35 -13.715 -5.084 21.783 1.00 0.00 H new ATOM 0 HG3 ARG A 35 -13.916 -3.381 21.423 1.00 0.00 H new ATOM 0 HD2 ARG A 35 -16.078 -3.333 22.166 1.00 0.00 H new ATOM 0 HD3 ARG A 35 -16.454 -4.913 21.508 1.00 0.00 H new ATOM 0 HE ARG A 35 -15.873 -5.912 23.540 1.00 0.00 H new ATOM 0 HH11 ARG A 35 -14.787 -2.547 23.457 1.00 0.00 H new ATOM 0 HH12 ARG A 35 -14.377 -2.520 25.175 1.00 0.00 H new ATOM 0 HH21 ARG A 35 -15.342 -5.860 25.742 1.00 0.00 H new ATOM 0 HH22 ARG A 35 -14.689 -4.384 26.461 1.00 0.00 H new ATOM 621 N PRO A 36 -13.591 -1.268 19.145 1.00 0.00 N ATOM 622 CA PRO A 36 -12.461 -0.342 19.272 1.00 0.00 C ATOM 623 C PRO A 36 -11.473 -0.769 20.353 1.00 0.00 C ATOM 624 O PRO A 36 -11.862 -1.318 21.383 1.00 0.00 O ATOM 625 CB PRO A 36 -13.133 0.976 19.651 1.00 0.00 C ATOM 626 CG PRO A 36 -14.486 0.896 19.032 1.00 0.00 C ATOM 627 CD PRO A 36 -14.883 -0.555 19.081 1.00 0.00 C ATOM 0 HA PRO A 36 -11.870 -0.291 18.358 1.00 0.00 H new ATOM 0 HB2 PRO A 36 -13.198 1.092 20.733 1.00 0.00 H new ATOM 0 HB3 PRO A 36 -12.573 1.831 19.272 1.00 0.00 H new ATOM 0 HG2 PRO A 36 -15.200 1.514 19.576 1.00 0.00 H new ATOM 0 HG3 PRO A 36 -14.467 1.260 18.005 1.00 0.00 H new ATOM 0 HD2 PRO A 36 -15.504 -0.771 19.951 1.00 0.00 H new ATOM 0 HD3 PRO A 36 -15.457 -0.843 18.200 1.00 0.00 H new ATOM 635 N ARG A 37 -10.192 -0.512 20.108 1.00 0.00 N ATOM 636 CA ARG A 37 -9.145 -0.869 21.059 1.00 0.00 C ATOM 637 C ARG A 37 -9.335 -0.132 22.381 1.00 0.00 C ATOM 638 O ARG A 37 -9.403 1.096 22.414 1.00 0.00 O ATOM 639 CB ARG A 37 -7.767 -0.547 20.476 1.00 0.00 C ATOM 640 CG ARG A 37 -7.166 -1.687 19.670 1.00 0.00 C ATOM 641 CD ARG A 37 -7.828 -1.817 18.308 1.00 0.00 C ATOM 642 NE ARG A 37 -7.442 -0.734 17.406 1.00 0.00 N ATOM 643 CZ ARG A 37 -7.578 -0.786 16.083 1.00 0.00 C ATOM 644 NH1 ARG A 37 -8.091 -1.865 15.503 1.00 0.00 N ATOM 645 NH2 ARG A 37 -7.201 0.243 15.337 1.00 0.00 N ATOM 0 H ARG A 37 -9.854 -0.058 19.259 1.00 0.00 H new ATOM 0 HA ARG A 37 -9.211 -1.940 21.249 1.00 0.00 H new ATOM 0 HB2 ARG A 37 -7.848 0.334 19.839 1.00 0.00 H new ATOM 0 HB3 ARG A 37 -7.088 -0.291 21.290 1.00 0.00 H new ATOM 0 HG2 ARG A 37 -6.097 -1.519 19.541 1.00 0.00 H new ATOM 0 HG3 ARG A 37 -7.278 -2.621 20.220 1.00 0.00 H new ATOM 0 HD2 ARG A 37 -7.556 -2.774 17.863 1.00 0.00 H new ATOM 0 HD3 ARG A 37 -8.911 -1.818 18.430 1.00 0.00 H new ATOM 0 HE ARG A 37 -7.045 0.112 17.815 1.00 0.00 H new ATOM 0 HH11 ARG A 37 -8.383 -2.660 16.072 1.00 0.00 H new ATOM 0 HH12 ARG A 37 -8.193 -1.899 14.489 1.00 0.00 H new ATOM 0 HH21 ARG A 37 -6.807 1.075 15.777 1.00 0.00 H new ATOM 0 HH22 ARG A 37 -7.305 0.203 14.323 1.00 0.00 H new ATOM 659 N THR A 38 -9.419 -0.892 23.468 1.00 0.00 N ATOM 660 CA THR A 38 -9.600 -0.312 24.794 1.00 0.00 C ATOM 661 C THR A 38 -8.487 -0.755 25.737 1.00 0.00 C ATOM 662 O THR A 38 -8.581 -1.804 26.375 1.00 0.00 O ATOM 663 CB THR A 38 -10.960 -0.713 25.367 1.00 0.00 C ATOM 664 OG1 THR A 38 -11.008 -2.106 25.618 1.00 0.00 O ATOM 665 CG2 THR A 38 -12.119 -0.371 24.455 1.00 0.00 C ATOM 0 H THR A 38 -9.365 -1.910 23.457 1.00 0.00 H new ATOM 0 HA THR A 38 -9.560 0.773 24.698 1.00 0.00 H new ATOM 0 HB THR A 38 -11.064 -0.142 26.289 1.00 0.00 H new ATOM 0 HG1 THR A 38 -10.246 -2.364 26.178 1.00 0.00 H new ATOM 0 HG21 THR A 38 -13.053 -0.682 24.922 1.00 0.00 H new ATOM 0 HG22 THR A 38 -12.141 0.705 24.282 1.00 0.00 H new ATOM 0 HG23 THR A 38 -11.999 -0.889 23.504 1.00 0.00 H new ATOM 673 N ALA A 39 -7.433 0.050 25.821 1.00 0.00 N ATOM 674 CA ALA A 39 -6.301 -0.260 26.686 1.00 0.00 C ATOM 675 C ALA A 39 -5.749 1.002 27.340 1.00 0.00 C ATOM 676 O ALA A 39 -5.913 2.106 26.821 1.00 0.00 O ATOM 677 CB ALA A 39 -5.211 -0.966 25.895 1.00 0.00 C ATOM 0 H ALA A 39 -7.339 0.922 25.300 1.00 0.00 H new ATOM 0 HA ALA A 39 -6.650 -0.925 27.476 1.00 0.00 H new ATOM 0 HB1 ALA A 39 -4.372 -1.192 26.553 1.00 0.00 H new ATOM 0 HB2 ALA A 39 -5.606 -1.893 25.479 1.00 0.00 H new ATOM 0 HB3 ALA A 39 -4.873 -0.320 25.085 1.00 0.00 H new ATOM 683 N SER A 40 -5.093 0.830 28.483 1.00 0.00 N ATOM 684 CA SER A 40 -4.515 1.955 29.209 1.00 0.00 C ATOM 685 C SER A 40 -3.525 1.472 30.264 1.00 0.00 C ATOM 686 O SER A 40 -3.267 0.251 30.316 1.00 0.00 O ATOM 687 CB SER A 40 -5.618 2.784 29.869 1.00 0.00 C ATOM 688 OG SER A 40 -6.528 1.955 30.571 1.00 0.00 O ATOM 689 OXT SER A 40 -3.017 2.318 31.029 1.00 0.00 O ATOM 0 H SER A 40 -4.948 -0.077 28.926 1.00 0.00 H new ATOM 0 HA SER A 40 -3.979 2.579 28.494 1.00 0.00 H new ATOM 0 HB2 SER A 40 -5.174 3.505 30.555 1.00 0.00 H new ATOM 0 HB3 SER A 40 -6.152 3.354 29.109 1.00 0.00 H new ATOM 0 HG SER A 40 -7.222 2.509 30.985 1.00 0.00 H new TER 695 SER A 40