USER MOD reduce.3.24.130724 H: found=0, std=0, add=448, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 449 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 3 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 14 GLN : amide:sc= -0.192 K(o=-0.19,f=-1!) USER MOD Single : A 23 GLN :FLIP amide:sc= -1.24! C(o=-1.8!,f=-1.2!) USER MOD Single : A 29 SER OG : rot 180:sc= 0 USER MOD Single : A 30 GLN : amide:sc= -0.038 K(o=-0.038,f=-1.2) USER MOD Single : A 40 THR OG1 : rot -170:sc= -0.843 USER MOD Single : A 44 TYR OH : rot -117:sc= 0.0477 USER MOD Single : A 47 TYR OH : rot 180:sc= 0 USER MOD Single : A 49 THR OG1 : rot 84:sc= 1.29 USER MOD Single : A 51 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 53 THR OG1 : rot 82:sc= 1.27 USER MOD ----------------------------------------------------------------- ATOM 19 N MET A 3 5.957 1.533 1.068 1.00 0.00 N ATOM 20 CA MET A 3 6.056 2.076 2.418 1.00 0.00 C ATOM 21 C MET A 3 7.371 2.825 2.608 1.00 0.00 C ATOM 22 O MET A 3 7.414 3.862 3.269 1.00 0.00 O ATOM 23 CB MET A 3 5.940 0.954 3.452 1.00 0.00 C ATOM 24 CG MET A 3 7.029 -0.099 3.329 1.00 0.00 C ATOM 25 SD MET A 3 8.367 0.143 4.513 1.00 0.00 S ATOM 26 CE MET A 3 8.324 -1.415 5.396 1.00 0.00 C ATOM 0 HA MET A 3 5.235 2.778 2.561 1.00 0.00 H new ATOM 0 HB2 MET A 3 5.976 1.387 4.452 1.00 0.00 H new ATOM 0 HB3 MET A 3 4.967 0.473 3.347 1.00 0.00 H new ATOM 0 HG2 MET A 3 6.592 -1.087 3.477 1.00 0.00 H new ATOM 0 HG3 MET A 3 7.436 -0.079 2.318 1.00 0.00 H new ATOM 0 HE1 MET A 3 9.097 -1.419 6.165 1.00 0.00 H new ATOM 0 HE2 MET A 3 7.347 -1.542 5.862 1.00 0.00 H new ATOM 0 HE3 MET A 3 8.502 -2.234 4.699 1.00 0.00 H new ATOM 36 N GLU A 4 8.440 2.293 2.024 1.00 0.00 N ATOM 37 CA GLU A 4 9.756 2.911 2.131 1.00 0.00 C ATOM 38 C GLU A 4 9.740 4.326 1.560 1.00 0.00 C ATOM 39 O GLU A 4 10.316 5.247 2.139 1.00 0.00 O ATOM 40 CB GLU A 4 10.802 2.067 1.401 1.00 0.00 C ATOM 41 CG GLU A 4 10.454 1.788 -0.051 1.00 0.00 C ATOM 42 CD GLU A 4 11.190 0.585 -0.607 1.00 0.00 C ATOM 43 OE1 GLU A 4 12.366 0.738 -0.998 1.00 0.00 O ATOM 44 OE2 GLU A 4 10.590 -0.509 -0.652 1.00 0.00 O ATOM 0 H GLU A 4 8.420 1.435 1.472 1.00 0.00 H new ATOM 0 HA GLU A 4 10.018 2.966 3.188 1.00 0.00 H new ATOM 0 HB2 GLU A 4 11.763 2.579 1.443 1.00 0.00 H new ATOM 0 HB3 GLU A 4 10.922 1.119 1.926 1.00 0.00 H new ATOM 0 HG2 GLU A 4 9.380 1.624 -0.138 1.00 0.00 H new ATOM 0 HG3 GLU A 4 10.692 2.665 -0.653 1.00 0.00 H new ATOM 51 N ARG A 5 9.076 4.491 0.421 1.00 0.00 N ATOM 52 CA ARG A 5 8.986 5.792 -0.230 1.00 0.00 C ATOM 53 C ARG A 5 8.155 6.762 0.605 1.00 0.00 C ATOM 54 O ARG A 5 8.520 7.926 0.770 1.00 0.00 O ATOM 55 CB ARG A 5 8.372 5.647 -1.624 1.00 0.00 C ATOM 56 CG ARG A 5 8.565 6.871 -2.504 1.00 0.00 C ATOM 57 CD ARG A 5 10.018 7.034 -2.922 1.00 0.00 C ATOM 58 NE ARG A 5 10.447 5.975 -3.832 1.00 0.00 N ATOM 59 CZ ARG A 5 11.688 5.860 -4.292 1.00 0.00 C ATOM 60 NH1 ARG A 5 12.617 6.733 -3.928 1.00 0.00 N ATOM 61 NH2 ARG A 5 12.002 4.870 -5.117 1.00 0.00 N ATOM 0 H ARG A 5 8.592 3.739 -0.070 1.00 0.00 H new ATOM 0 HA ARG A 5 9.995 6.193 -0.324 1.00 0.00 H new ATOM 0 HB2 ARG A 5 8.813 4.781 -2.118 1.00 0.00 H new ATOM 0 HB3 ARG A 5 7.305 5.447 -1.523 1.00 0.00 H new ATOM 0 HG2 ARG A 5 7.938 6.785 -3.391 1.00 0.00 H new ATOM 0 HG3 ARG A 5 8.238 7.761 -1.967 1.00 0.00 H new ATOM 0 HD2 ARG A 5 10.150 8.002 -3.405 1.00 0.00 H new ATOM 0 HD3 ARG A 5 10.653 7.030 -2.036 1.00 0.00 H new ATOM 0 HE ARG A 5 9.756 5.286 -4.130 1.00 0.00 H new ATOM 0 HH11 ARG A 5 12.380 7.495 -3.293 1.00 0.00 H new ATOM 0 HH12 ARG A 5 13.569 6.642 -4.283 1.00 0.00 H new ATOM 0 HH21 ARG A 5 11.290 4.196 -5.399 1.00 0.00 H new ATOM 0 HH22 ARG A 5 12.955 4.783 -5.470 1.00 0.00 H new ATOM 75 N LEU A 6 7.036 6.274 1.130 1.00 0.00 N ATOM 76 CA LEU A 6 6.152 7.096 1.948 1.00 0.00 C ATOM 77 C LEU A 6 6.867 7.578 3.206 1.00 0.00 C ATOM 78 O LEU A 6 6.898 8.775 3.495 1.00 0.00 O ATOM 79 CB LEU A 6 4.898 6.308 2.330 1.00 0.00 C ATOM 80 CG LEU A 6 3.578 6.834 1.767 1.00 0.00 C ATOM 81 CD1 LEU A 6 2.457 5.835 2.013 1.00 0.00 C ATOM 82 CD2 LEU A 6 3.236 8.184 2.379 1.00 0.00 C ATOM 0 H LEU A 6 6.720 5.313 1.003 1.00 0.00 H new ATOM 0 HA LEU A 6 5.861 7.967 1.361 1.00 0.00 H new ATOM 0 HB2 LEU A 6 5.026 5.277 1.999 1.00 0.00 H new ATOM 0 HB3 LEU A 6 4.824 6.287 3.417 1.00 0.00 H new ATOM 0 HG LEU A 6 3.691 6.965 0.691 1.00 0.00 H new ATOM 0 HD11 LEU A 6 1.525 6.226 1.605 1.00 0.00 H new ATOM 0 HD12 LEU A 6 2.698 4.890 1.525 1.00 0.00 H new ATOM 0 HD13 LEU A 6 2.344 5.672 3.085 1.00 0.00 H new ATOM 0 HD21 LEU A 6 2.293 8.542 1.966 1.00 0.00 H new ATOM 0 HD22 LEU A 6 3.143 8.080 3.460 1.00 0.00 H new ATOM 0 HD23 LEU A 6 4.027 8.898 2.150 1.00 0.00 H new ATOM 94 N ARG A 7 7.443 6.639 3.950 1.00 0.00 N ATOM 95 CA ARG A 7 8.159 6.968 5.177 1.00 0.00 C ATOM 96 C ARG A 7 9.365 7.855 4.881 1.00 0.00 C ATOM 97 O ARG A 7 9.654 8.793 5.624 1.00 0.00 O ATOM 98 CB ARG A 7 8.613 5.691 5.885 1.00 0.00 C ATOM 99 CG ARG A 7 9.050 5.915 7.324 1.00 0.00 C ATOM 100 CD ARG A 7 10.465 5.411 7.561 1.00 0.00 C ATOM 101 NE ARG A 7 10.682 5.024 8.953 1.00 0.00 N ATOM 102 CZ ARG A 7 11.738 4.333 9.367 1.00 0.00 C ATOM 103 NH1 ARG A 7 12.669 3.956 8.502 1.00 0.00 N ATOM 104 NH2 ARG A 7 11.865 4.019 10.650 1.00 0.00 N ATOM 0 H ARG A 7 7.428 5.644 3.724 1.00 0.00 H new ATOM 0 HA ARG A 7 7.479 7.515 5.830 1.00 0.00 H new ATOM 0 HB2 ARG A 7 7.798 4.968 5.870 1.00 0.00 H new ATOM 0 HB3 ARG A 7 9.440 5.251 5.327 1.00 0.00 H new ATOM 0 HG2 ARG A 7 8.997 6.978 7.560 1.00 0.00 H new ATOM 0 HG3 ARG A 7 8.363 5.404 7.998 1.00 0.00 H new ATOM 0 HD2 ARG A 7 10.659 4.556 6.913 1.00 0.00 H new ATOM 0 HD3 ARG A 7 11.178 6.188 7.285 1.00 0.00 H new ATOM 0 HE ARG A 7 9.985 5.299 9.644 1.00 0.00 H new ATOM 0 HH11 ARG A 7 12.576 4.197 7.515 1.00 0.00 H new ATOM 0 HH12 ARG A 7 13.479 3.425 8.823 1.00 0.00 H new ATOM 0 HH21 ARG A 7 11.151 4.308 11.319 1.00 0.00 H new ATOM 0 HH22 ARG A 7 12.676 3.488 10.967 1.00 0.00 H new ATOM 118 N ASP A 8 10.063 7.551 3.793 1.00 0.00 N ATOM 119 CA ASP A 8 11.238 8.321 3.399 1.00 0.00 C ATOM 120 C ASP A 8 10.853 9.753 3.039 1.00 0.00 C ATOM 121 O ASP A 8 11.386 10.710 3.601 1.00 0.00 O ATOM 122 CB ASP A 8 11.936 7.654 2.213 1.00 0.00 C ATOM 123 CG ASP A 8 13.046 8.512 1.638 1.00 0.00 C ATOM 124 OD1 ASP A 8 14.120 8.595 2.270 1.00 0.00 O ATOM 125 OD2 ASP A 8 12.841 9.102 0.556 1.00 0.00 O ATOM 0 H ASP A 8 9.836 6.777 3.168 1.00 0.00 H new ATOM 0 HA ASP A 8 11.924 8.350 4.245 1.00 0.00 H new ATOM 0 HB2 ASP A 8 12.348 6.696 2.530 1.00 0.00 H new ATOM 0 HB3 ASP A 8 11.203 7.444 1.435 1.00 0.00 H new ATOM 130 N VAL A 9 9.925 9.892 2.098 1.00 0.00 N ATOM 131 CA VAL A 9 9.469 11.207 1.663 1.00 0.00 C ATOM 132 C VAL A 9 8.827 11.975 2.813 1.00 0.00 C ATOM 133 O VAL A 9 9.208 13.108 3.105 1.00 0.00 O ATOM 134 CB VAL A 9 8.457 11.096 0.506 1.00 0.00 C ATOM 135 CG1 VAL A 9 7.959 12.474 0.098 1.00 0.00 C ATOM 136 CG2 VAL A 9 9.080 10.372 -0.678 1.00 0.00 C ATOM 0 H VAL A 9 9.474 9.110 1.622 1.00 0.00 H new ATOM 0 HA VAL A 9 10.349 11.748 1.316 1.00 0.00 H new ATOM 0 HB VAL A 9 7.601 10.514 0.849 1.00 0.00 H new ATOM 0 HG11 VAL A 9 7.245 12.376 -0.720 1.00 0.00 H new ATOM 0 HG12 VAL A 9 7.472 12.952 0.948 1.00 0.00 H new ATOM 0 HG13 VAL A 9 8.802 13.084 -0.227 1.00 0.00 H new ATOM 0 HG21 VAL A 9 8.352 10.302 -1.486 1.00 0.00 H new ATOM 0 HG22 VAL A 9 9.954 10.924 -1.024 1.00 0.00 H new ATOM 0 HG23 VAL A 9 9.381 9.370 -0.374 1.00 0.00 H new ATOM 146 N ARG A 10 7.851 11.349 3.463 1.00 0.00 N ATOM 147 CA ARG A 10 7.156 11.973 4.582 1.00 0.00 C ATOM 148 C ARG A 10 8.147 12.473 5.628 1.00 0.00 C ATOM 149 O ARG A 10 8.062 13.614 6.082 1.00 0.00 O ATOM 150 CB ARG A 10 6.180 10.983 5.220 1.00 0.00 C ATOM 151 CG ARG A 10 5.400 11.564 6.388 1.00 0.00 C ATOM 152 CD ARG A 10 4.578 10.497 7.094 1.00 0.00 C ATOM 153 NE ARG A 10 4.822 10.482 8.534 1.00 0.00 N ATOM 154 CZ ARG A 10 4.398 11.431 9.361 1.00 0.00 C ATOM 155 NH1 ARG A 10 3.712 12.465 8.894 1.00 0.00 N ATOM 156 NH2 ARG A 10 4.660 11.347 10.660 1.00 0.00 N ATOM 0 H ARG A 10 7.524 10.410 3.234 1.00 0.00 H new ATOM 0 HA ARG A 10 6.598 12.827 4.199 1.00 0.00 H new ATOM 0 HB2 ARG A 10 5.478 10.638 4.461 1.00 0.00 H new ATOM 0 HB3 ARG A 10 6.734 10.109 5.563 1.00 0.00 H new ATOM 0 HG2 ARG A 10 6.091 12.021 7.097 1.00 0.00 H new ATOM 0 HG3 ARG A 10 4.741 12.355 6.030 1.00 0.00 H new ATOM 0 HD2 ARG A 10 3.519 10.673 6.908 1.00 0.00 H new ATOM 0 HD3 ARG A 10 4.817 9.519 6.676 1.00 0.00 H new ATOM 0 HE ARG A 10 5.347 9.700 8.926 1.00 0.00 H new ATOM 0 HH11 ARG A 10 3.508 12.533 7.897 1.00 0.00 H new ATOM 0 HH12 ARG A 10 3.388 13.192 9.532 1.00 0.00 H new ATOM 0 HH21 ARG A 10 5.187 10.553 11.024 1.00 0.00 H new ATOM 0 HH22 ARG A 10 4.334 12.076 11.294 1.00 0.00 H new ATOM 170 N GLU A 11 9.087 11.612 6.005 1.00 0.00 N ATOM 171 CA GLU A 11 10.093 11.966 6.999 1.00 0.00 C ATOM 172 C GLU A 11 11.014 13.064 6.473 1.00 0.00 C ATOM 173 O GLU A 11 11.351 14.004 7.193 1.00 0.00 O ATOM 174 CB GLU A 11 10.917 10.736 7.384 1.00 0.00 C ATOM 175 CG GLU A 11 11.751 10.931 8.639 1.00 0.00 C ATOM 176 CD GLU A 11 13.236 10.763 8.384 1.00 0.00 C ATOM 177 OE1 GLU A 11 13.775 11.480 7.515 1.00 0.00 O ATOM 178 OE2 GLU A 11 13.860 9.914 9.055 1.00 0.00 O ATOM 0 H GLU A 11 9.173 10.665 5.637 1.00 0.00 H new ATOM 0 HA GLU A 11 9.577 12.340 7.883 1.00 0.00 H new ATOM 0 HB2 GLU A 11 10.245 9.891 7.532 1.00 0.00 H new ATOM 0 HB3 GLU A 11 11.577 10.477 6.556 1.00 0.00 H new ATOM 0 HG2 GLU A 11 11.566 11.926 9.043 1.00 0.00 H new ATOM 0 HG3 GLU A 11 11.433 10.215 9.397 1.00 0.00 H new ATOM 185 N ARG A 12 11.417 12.937 5.213 1.00 0.00 N ATOM 186 CA ARG A 12 12.299 13.917 4.591 1.00 0.00 C ATOM 187 C ARG A 12 11.658 15.301 4.586 1.00 0.00 C ATOM 188 O ARG A 12 12.298 16.295 4.929 1.00 0.00 O ATOM 189 CB ARG A 12 12.637 13.494 3.160 1.00 0.00 C ATOM 190 CG ARG A 12 13.769 12.483 3.074 1.00 0.00 C ATOM 191 CD ARG A 12 15.126 13.153 3.220 1.00 0.00 C ATOM 192 NE ARG A 12 15.591 13.152 4.604 1.00 0.00 N ATOM 193 CZ ARG A 12 16.073 12.077 5.217 1.00 0.00 C ATOM 194 NH1 ARG A 12 16.154 10.922 4.571 1.00 0.00 N ATOM 195 NH2 ARG A 12 16.477 12.155 6.479 1.00 0.00 N ATOM 0 H ARG A 12 11.147 12.165 4.603 1.00 0.00 H new ATOM 0 HA ARG A 12 13.218 13.964 5.176 1.00 0.00 H new ATOM 0 HB2 ARG A 12 11.747 13.070 2.696 1.00 0.00 H new ATOM 0 HB3 ARG A 12 12.907 14.379 2.583 1.00 0.00 H new ATOM 0 HG2 ARG A 12 13.647 11.731 3.854 1.00 0.00 H new ATOM 0 HG3 ARG A 12 13.721 11.961 2.118 1.00 0.00 H new ATOM 0 HD2 ARG A 12 15.854 12.638 2.593 1.00 0.00 H new ATOM 0 HD3 ARG A 12 15.064 14.180 2.859 1.00 0.00 H new ATOM 0 HE ARG A 12 15.543 14.025 5.129 1.00 0.00 H new ATOM 0 HH11 ARG A 12 15.846 10.858 3.601 1.00 0.00 H new ATOM 0 HH12 ARG A 12 16.525 10.098 5.044 1.00 0.00 H new ATOM 0 HH21 ARG A 12 16.418 13.042 6.980 1.00 0.00 H new ATOM 0 HH22 ARG A 12 16.847 11.328 6.948 1.00 0.00 H new ATOM 209 N LEU A 13 10.390 15.358 4.194 1.00 0.00 N ATOM 210 CA LEU A 13 9.661 16.621 4.143 1.00 0.00 C ATOM 211 C LEU A 13 9.505 17.216 5.539 1.00 0.00 C ATOM 212 O LEU A 13 9.806 18.388 5.761 1.00 0.00 O ATOM 213 CB LEU A 13 8.284 16.412 3.509 1.00 0.00 C ATOM 214 CG LEU A 13 7.900 17.395 2.402 1.00 0.00 C ATOM 215 CD1 LEU A 13 6.570 17.002 1.778 1.00 0.00 C ATOM 216 CD2 LEU A 13 7.837 18.814 2.948 1.00 0.00 C ATOM 0 H LEU A 13 9.845 14.545 3.907 1.00 0.00 H new ATOM 0 HA LEU A 13 10.234 17.319 3.532 1.00 0.00 H new ATOM 0 HB2 LEU A 13 8.243 15.402 3.101 1.00 0.00 H new ATOM 0 HB3 LEU A 13 7.531 16.469 4.295 1.00 0.00 H new ATOM 0 HG LEU A 13 8.666 17.359 1.627 1.00 0.00 H new ATOM 0 HD11 LEU A 13 6.313 17.712 0.992 1.00 0.00 H new ATOM 0 HD12 LEU A 13 6.650 16.002 1.351 1.00 0.00 H new ATOM 0 HD13 LEU A 13 5.793 17.009 2.543 1.00 0.00 H new ATOM 0 HD21 LEU A 13 7.562 19.500 2.147 1.00 0.00 H new ATOM 0 HD22 LEU A 13 7.092 18.866 3.742 1.00 0.00 H new ATOM 0 HD23 LEU A 13 8.812 19.094 3.347 1.00 0.00 H new ATOM 228 N GLN A 14 9.035 16.399 6.476 1.00 0.00 N ATOM 229 CA GLN A 14 8.842 16.845 7.851 1.00 0.00 C ATOM 230 C GLN A 14 10.110 17.492 8.397 1.00 0.00 C ATOM 231 O GLN A 14 10.127 18.683 8.707 1.00 0.00 O ATOM 232 CB GLN A 14 8.433 15.668 8.738 1.00 0.00 C ATOM 233 CG GLN A 14 7.078 15.078 8.380 1.00 0.00 C ATOM 234 CD GLN A 14 5.986 15.495 9.345 1.00 0.00 C ATOM 235 OE1 GLN A 14 6.225 15.648 10.543 1.00 0.00 O ATOM 236 NE2 GLN A 14 4.778 15.683 8.827 1.00 0.00 N ATOM 0 H GLN A 14 8.781 15.425 6.308 1.00 0.00 H new ATOM 0 HA GLN A 14 8.046 17.589 7.856 1.00 0.00 H new ATOM 0 HB2 GLN A 14 9.191 14.888 8.664 1.00 0.00 H new ATOM 0 HB3 GLN A 14 8.414 15.996 9.777 1.00 0.00 H new ATOM 0 HG2 GLN A 14 6.805 15.390 7.372 1.00 0.00 H new ATOM 0 HG3 GLN A 14 7.151 13.991 8.368 1.00 0.00 H new ATOM 0 HE21 GLN A 14 4.624 15.545 7.828 1.00 0.00 H new ATOM 0 HE22 GLN A 14 4.004 15.965 9.428 1.00 0.00 H new ATOM 245 N ALA A 15 11.171 16.699 8.511 1.00 0.00 N ATOM 246 CA ALA A 15 12.444 17.196 9.018 1.00 0.00 C ATOM 247 C ALA A 15 12.922 18.401 8.216 1.00 0.00 C ATOM 248 O ALA A 15 13.427 19.372 8.780 1.00 0.00 O ATOM 249 CB ALA A 15 13.490 16.091 8.988 1.00 0.00 C ATOM 0 H ALA A 15 11.174 15.711 8.259 1.00 0.00 H new ATOM 0 HA ALA A 15 12.297 17.515 10.050 1.00 0.00 H new ATOM 0 HB1 ALA A 15 14.436 16.475 9.369 1.00 0.00 H new ATOM 0 HB2 ALA A 15 13.159 15.260 9.610 1.00 0.00 H new ATOM 0 HB3 ALA A 15 13.625 15.746 7.963 1.00 0.00 H new ATOM 255 N TRP A 16 12.759 18.333 6.900 1.00 0.00 N ATOM 256 CA TRP A 16 13.175 19.419 6.021 1.00 0.00 C ATOM 257 C TRP A 16 12.582 20.747 6.479 1.00 0.00 C ATOM 258 O TRP A 16 13.277 21.578 7.063 1.00 0.00 O ATOM 259 CB TRP A 16 12.752 19.128 4.580 1.00 0.00 C ATOM 260 CG TRP A 16 12.916 20.302 3.663 1.00 0.00 C ATOM 261 CD1 TRP A 16 11.955 20.866 2.874 1.00 0.00 C ATOM 262 CD2 TRP A 16 14.114 21.054 3.440 1.00 0.00 C ATOM 263 NE1 TRP A 16 12.483 21.924 2.174 1.00 0.00 N ATOM 264 CE2 TRP A 16 13.806 22.060 2.504 1.00 0.00 C ATOM 265 CE3 TRP A 16 15.416 20.977 3.942 1.00 0.00 C ATOM 266 CZ2 TRP A 16 14.753 22.979 2.060 1.00 0.00 C ATOM 267 CZ3 TRP A 16 16.355 21.889 3.500 1.00 0.00 C ATOM 268 CH2 TRP A 16 16.020 22.880 2.567 1.00 0.00 C ATOM 0 H TRP A 16 12.342 17.537 6.418 1.00 0.00 H new ATOM 0 HA TRP A 16 14.262 19.492 6.065 1.00 0.00 H new ATOM 0 HB2 TRP A 16 13.340 18.293 4.198 1.00 0.00 H new ATOM 0 HB3 TRP A 16 11.709 18.813 4.572 1.00 0.00 H new ATOM 0 HD1 TRP A 16 10.931 20.530 2.810 1.00 0.00 H new ATOM 0 HE1 TRP A 16 11.973 22.513 1.516 1.00 0.00 H new ATOM 0 HE3 TRP A 16 15.683 20.218 4.663 1.00 0.00 H new ATOM 0 HZ2 TRP A 16 14.497 23.743 1.341 1.00 0.00 H new ATOM 0 HZ3 TRP A 16 17.365 21.837 3.880 1.00 0.00 H new ATOM 0 HH2 TRP A 16 16.777 23.579 2.242 1.00 0.00 H new ATOM 279 N GLU A 17 11.295 20.940 6.210 1.00 0.00 N ATOM 280 CA GLU A 17 10.610 22.169 6.595 1.00 0.00 C ATOM 281 C GLU A 17 10.843 22.482 8.070 1.00 0.00 C ATOM 282 O GLU A 17 10.878 23.646 8.470 1.00 0.00 O ATOM 283 CB GLU A 17 9.110 22.051 6.317 1.00 0.00 C ATOM 284 CG GLU A 17 8.373 21.175 7.316 1.00 0.00 C ATOM 285 CD GLU A 17 7.762 21.973 8.452 1.00 0.00 C ATOM 286 OE1 GLU A 17 8.088 23.171 8.579 1.00 0.00 O ATOM 287 OE2 GLU A 17 6.957 21.397 9.214 1.00 0.00 O ATOM 0 H GLU A 17 10.706 20.262 5.727 1.00 0.00 H new ATOM 0 HA GLU A 17 11.019 22.985 6.000 1.00 0.00 H new ATOM 0 HB2 GLU A 17 8.668 23.047 6.325 1.00 0.00 H new ATOM 0 HB3 GLU A 17 8.965 21.646 5.315 1.00 0.00 H new ATOM 0 HG2 GLU A 17 7.587 20.624 6.800 1.00 0.00 H new ATOM 0 HG3 GLU A 17 9.063 20.437 7.725 1.00 0.00 H new ATOM 294 N ARG A 18 11.000 21.435 8.873 1.00 0.00 N ATOM 295 CA ARG A 18 11.227 21.597 10.304 1.00 0.00 C ATOM 296 C ARG A 18 12.458 22.461 10.565 1.00 0.00 C ATOM 297 O ARG A 18 12.342 23.630 10.931 1.00 0.00 O ATOM 298 CB ARG A 18 11.398 20.232 10.973 1.00 0.00 C ATOM 299 CG ARG A 18 10.155 19.755 11.708 1.00 0.00 C ATOM 300 CD ARG A 18 9.830 20.650 12.893 1.00 0.00 C ATOM 301 NE ARG A 18 8.780 20.084 13.735 1.00 0.00 N ATOM 302 CZ ARG A 18 8.150 20.767 14.684 1.00 0.00 C ATOM 303 NH1 ARG A 18 8.463 22.036 14.910 1.00 0.00 N ATOM 304 NH2 ARG A 18 7.205 20.182 15.409 1.00 0.00 N ATOM 0 H ARG A 18 10.974 20.466 8.557 1.00 0.00 H new ATOM 0 HA ARG A 18 10.357 22.096 10.730 1.00 0.00 H new ATOM 0 HB2 ARG A 18 11.667 19.496 10.215 1.00 0.00 H new ATOM 0 HB3 ARG A 18 12.229 20.283 11.677 1.00 0.00 H new ATOM 0 HG2 ARG A 18 9.309 19.738 11.021 1.00 0.00 H new ATOM 0 HG3 ARG A 18 10.306 18.732 12.054 1.00 0.00 H new ATOM 0 HD2 ARG A 18 10.730 20.803 13.489 1.00 0.00 H new ATOM 0 HD3 ARG A 18 9.517 21.630 12.532 1.00 0.00 H new ATOM 0 HE ARG A 18 8.516 19.110 13.586 1.00 0.00 H new ATOM 0 HH11 ARG A 18 9.189 22.489 14.354 1.00 0.00 H new ATOM 0 HH12 ARG A 18 7.978 22.559 15.639 1.00 0.00 H new ATOM 0 HH21 ARG A 18 6.962 19.206 15.238 1.00 0.00 H new ATOM 0 HH22 ARG A 18 6.722 20.708 16.137 1.00 0.00 H new ATOM 318 N ALA A 19 13.636 21.875 10.374 1.00 0.00 N ATOM 319 CA ALA A 19 14.888 22.591 10.587 1.00 0.00 C ATOM 320 C ALA A 19 15.025 23.759 9.616 1.00 0.00 C ATOM 321 O ALA A 19 15.682 24.756 9.917 1.00 0.00 O ATOM 322 CB ALA A 19 16.069 21.642 10.444 1.00 0.00 C ATOM 0 H ALA A 19 13.749 20.907 10.072 1.00 0.00 H new ATOM 0 HA ALA A 19 14.880 22.994 11.600 1.00 0.00 H new ATOM 0 HB1 ALA A 19 16.997 22.190 10.605 1.00 0.00 H new ATOM 0 HB2 ALA A 19 15.986 20.844 11.181 1.00 0.00 H new ATOM 0 HB3 ALA A 19 16.071 21.212 9.442 1.00 0.00 H new ATOM 328 N PHE A 20 14.401 23.629 8.450 1.00 0.00 N ATOM 329 CA PHE A 20 14.455 24.674 7.433 1.00 0.00 C ATOM 330 C PHE A 20 13.911 25.991 7.978 1.00 0.00 C ATOM 331 O PHE A 20 14.661 26.943 8.194 1.00 0.00 O ATOM 332 CB PHE A 20 13.659 24.253 6.196 1.00 0.00 C ATOM 333 CG PHE A 20 13.301 25.399 5.295 1.00 0.00 C ATOM 334 CD1 PHE A 20 14.290 26.188 4.729 1.00 0.00 C ATOM 335 CD2 PHE A 20 11.976 25.689 5.013 1.00 0.00 C ATOM 336 CE1 PHE A 20 13.963 27.244 3.900 1.00 0.00 C ATOM 337 CE2 PHE A 20 11.643 26.744 4.185 1.00 0.00 C ATOM 338 CZ PHE A 20 12.638 27.522 3.626 1.00 0.00 C ATOM 0 H PHE A 20 13.852 22.811 8.185 1.00 0.00 H new ATOM 0 HA PHE A 20 15.498 24.820 7.153 1.00 0.00 H new ATOM 0 HB2 PHE A 20 14.240 23.525 5.631 1.00 0.00 H new ATOM 0 HB3 PHE A 20 12.745 23.753 6.515 1.00 0.00 H new ATOM 0 HD1 PHE A 20 15.328 25.975 4.938 1.00 0.00 H new ATOM 0 HD2 PHE A 20 11.194 25.083 5.446 1.00 0.00 H new ATOM 0 HE1 PHE A 20 14.743 27.852 3.466 1.00 0.00 H new ATOM 0 HE2 PHE A 20 10.606 26.960 3.975 1.00 0.00 H new ATOM 0 HZ PHE A 20 12.381 28.346 2.976 1.00 0.00 H new ATOM 348 N ARG A 21 12.601 26.037 8.198 1.00 0.00 N ATOM 349 CA ARG A 21 11.955 27.238 8.716 1.00 0.00 C ATOM 350 C ARG A 21 12.466 27.569 10.115 1.00 0.00 C ATOM 351 O ARG A 21 12.293 28.687 10.601 1.00 0.00 O ATOM 352 CB ARG A 21 10.437 27.053 8.746 1.00 0.00 C ATOM 353 CG ARG A 21 9.948 26.220 9.918 1.00 0.00 C ATOM 354 CD ARG A 21 8.496 25.802 9.738 1.00 0.00 C ATOM 355 NE ARG A 21 7.572 26.765 10.332 1.00 0.00 N ATOM 356 CZ ARG A 21 6.255 26.716 10.168 1.00 0.00 C ATOM 357 NH1 ARG A 21 5.710 25.758 9.432 1.00 0.00 N ATOM 358 NH2 ARG A 21 5.480 27.628 10.741 1.00 0.00 N ATOM 0 H ARG A 21 11.966 25.257 8.026 1.00 0.00 H new ATOM 0 HA ARG A 21 12.200 28.068 8.053 1.00 0.00 H new ATOM 0 HB2 ARG A 21 9.961 28.033 8.784 1.00 0.00 H new ATOM 0 HB3 ARG A 21 10.119 26.580 7.817 1.00 0.00 H new ATOM 0 HG2 ARG A 21 10.573 25.333 10.021 1.00 0.00 H new ATOM 0 HG3 ARG A 21 10.051 26.792 10.840 1.00 0.00 H new ATOM 0 HD2 ARG A 21 8.278 25.698 8.675 1.00 0.00 H new ATOM 0 HD3 ARG A 21 8.341 24.823 10.192 1.00 0.00 H new ATOM 0 HE ARG A 21 7.959 27.516 10.904 1.00 0.00 H new ATOM 0 HH11 ARG A 21 6.302 25.055 8.989 1.00 0.00 H new ATOM 0 HH12 ARG A 21 4.698 25.723 9.308 1.00 0.00 H new ATOM 0 HH21 ARG A 21 5.896 28.367 11.308 1.00 0.00 H new ATOM 0 HH22 ARG A 21 4.469 27.590 10.615 1.00 0.00 H new ATOM 372 N ARG A 22 13.094 26.590 10.757 1.00 0.00 N ATOM 373 CA ARG A 22 13.628 26.777 12.101 1.00 0.00 C ATOM 374 C ARG A 22 14.926 27.578 12.064 1.00 0.00 C ATOM 375 O ARG A 22 15.178 28.411 12.934 1.00 0.00 O ATOM 376 CB ARG A 22 13.870 25.423 12.770 1.00 0.00 C ATOM 377 CG ARG A 22 12.703 24.944 13.617 1.00 0.00 C ATOM 378 CD ARG A 22 12.579 25.749 14.901 1.00 0.00 C ATOM 379 NE ARG A 22 13.278 25.113 16.015 1.00 0.00 N ATOM 380 CZ ARG A 22 12.805 24.062 16.675 1.00 0.00 C ATOM 381 NH1 ARG A 22 11.639 23.530 16.334 1.00 0.00 N ATOM 382 NH2 ARG A 22 13.499 23.539 17.677 1.00 0.00 N ATOM 0 H ARG A 22 13.246 25.659 10.369 1.00 0.00 H new ATOM 0 HA ARG A 22 12.894 27.335 12.682 1.00 0.00 H new ATOM 0 HB2 ARG A 22 14.079 24.680 12.001 1.00 0.00 H new ATOM 0 HB3 ARG A 22 14.759 25.491 13.397 1.00 0.00 H new ATOM 0 HG2 ARG A 22 11.779 25.026 13.045 1.00 0.00 H new ATOM 0 HG3 ARG A 22 12.836 23.890 13.859 1.00 0.00 H new ATOM 0 HD2 ARG A 22 12.983 26.749 14.743 1.00 0.00 H new ATOM 0 HD3 ARG A 22 11.525 25.868 15.154 1.00 0.00 H new ATOM 0 HE ARG A 22 14.178 25.497 16.302 1.00 0.00 H new ATOM 0 HH11 ARG A 22 11.103 23.928 15.563 1.00 0.00 H new ATOM 0 HH12 ARG A 22 11.278 22.723 16.843 1.00 0.00 H new ATOM 0 HH21 ARG A 22 14.397 23.944 17.941 1.00 0.00 H new ATOM 0 HH22 ARG A 22 13.135 22.732 18.183 1.00 0.00 H new ATOM 396 N GLN A 23 15.746 27.319 11.051 1.00 0.00 N ATOM 397 CA GLN A 23 17.019 28.014 10.901 1.00 0.00 C ATOM 398 C GLN A 23 16.885 29.194 9.944 1.00 0.00 C ATOM 399 O GLN A 23 17.291 30.312 10.261 1.00 0.00 O ATOM 400 CB GLN A 23 18.095 27.051 10.395 1.00 0.00 C ATOM 401 CG GLN A 23 19.079 27.691 9.430 1.00 0.00 C ATOM 402 CD GLN A 23 19.817 28.865 10.043 1.00 0.00 C ATOM 403 OE1 GLN A 23 19.855 29.982 9.324 1.00 0.00 O flip ATOM 404 NE2 GLN A 23 20.349 28.770 11.150 1.00 0.00 N flip ATOM 0 H GLN A 23 15.552 26.633 10.322 1.00 0.00 H new ATOM 0 HA GLN A 23 17.314 28.394 11.879 1.00 0.00 H new ATOM 0 HB2 GLN A 23 18.643 26.651 11.248 1.00 0.00 H new ATOM 0 HB3 GLN A 23 17.613 26.207 9.902 1.00 0.00 H new ATOM 0 HG2 GLN A 23 19.801 26.943 9.104 1.00 0.00 H new ATOM 0 HG3 GLN A 23 18.545 28.027 8.541 1.00 0.00 H new ATOM 0 HE21 GLN A 23 20.295 27.893 11.668 1.00 0.00 H new ATOM 0 HE22 GLN A 23 20.843 29.568 11.549 1.00 0.00 H new ATOM 413 N ARG A 24 16.315 28.937 8.772 1.00 0.00 N ATOM 414 CA ARG A 24 16.129 29.978 7.768 1.00 0.00 C ATOM 415 C ARG A 24 15.110 31.011 8.237 1.00 0.00 C ATOM 416 O ARG A 24 15.375 32.212 8.220 1.00 0.00 O ATOM 417 CB ARG A 24 15.674 29.362 6.443 1.00 0.00 C ATOM 418 CG ARG A 24 16.798 28.703 5.660 1.00 0.00 C ATOM 419 CD ARG A 24 17.511 29.701 4.761 1.00 0.00 C ATOM 420 NE ARG A 24 18.730 29.142 4.182 1.00 0.00 N ATOM 421 CZ ARG A 24 19.869 29.013 4.853 1.00 0.00 C ATOM 422 NH1 ARG A 24 19.945 29.400 6.119 1.00 0.00 N ATOM 423 NH2 ARG A 24 20.936 28.495 4.257 1.00 0.00 N ATOM 0 H ARG A 24 15.974 28.017 8.494 1.00 0.00 H new ATOM 0 HA ARG A 24 17.085 30.479 7.619 1.00 0.00 H new ATOM 0 HB2 ARG A 24 14.899 28.622 6.643 1.00 0.00 H new ATOM 0 HB3 ARG A 24 15.221 30.139 5.827 1.00 0.00 H new ATOM 0 HG2 ARG A 24 17.514 28.259 6.352 1.00 0.00 H new ATOM 0 HG3 ARG A 24 16.394 27.891 5.055 1.00 0.00 H new ATOM 0 HD2 ARG A 24 16.839 30.013 3.961 1.00 0.00 H new ATOM 0 HD3 ARG A 24 17.759 30.594 5.335 1.00 0.00 H new ATOM 0 HE ARG A 24 18.705 28.834 3.210 1.00 0.00 H new ATOM 0 HH11 ARG A 24 19.127 29.798 6.581 1.00 0.00 H new ATOM 0 HH12 ARG A 24 20.821 29.299 6.631 1.00 0.00 H new ATOM 0 HH21 ARG A 24 20.881 28.196 3.283 1.00 0.00 H new ATOM 0 HH22 ARG A 24 21.810 28.396 4.773 1.00 0.00 H new ATOM 437 N GLY A 25 13.941 30.534 8.657 1.00 0.00 N ATOM 438 CA GLY A 25 12.900 31.430 9.125 1.00 0.00 C ATOM 439 C GLY A 25 12.259 32.213 7.997 1.00 0.00 C ATOM 440 O GLY A 25 11.823 33.349 8.189 1.00 0.00 O ATOM 0 H GLY A 25 13.697 29.544 8.681 1.00 0.00 H new ATOM 0 HA2 GLY A 25 12.134 30.853 9.644 1.00 0.00 H new ATOM 0 HA3 GLY A 25 13.322 32.125 9.851 1.00 0.00 H new ATOM 444 N ARG A 26 12.202 31.607 6.815 1.00 0.00 N ATOM 445 CA ARG A 26 11.612 32.257 5.651 1.00 0.00 C ATOM 446 C ARG A 26 11.751 31.379 4.410 1.00 0.00 C ATOM 447 O ARG A 26 12.122 30.209 4.504 1.00 0.00 O ATOM 448 CB ARG A 26 12.276 33.613 5.406 1.00 0.00 C ATOM 449 CG ARG A 26 11.291 34.768 5.328 1.00 0.00 C ATOM 450 CD ARG A 26 11.987 36.108 5.511 1.00 0.00 C ATOM 451 NE ARG A 26 11.597 37.072 4.485 1.00 0.00 N ATOM 452 CZ ARG A 26 12.107 38.295 4.394 1.00 0.00 C ATOM 453 NH1 ARG A 26 13.024 38.701 5.262 1.00 0.00 N ATOM 454 NH2 ARG A 26 11.701 39.114 3.433 1.00 0.00 N ATOM 0 H ARG A 26 12.557 30.667 6.639 1.00 0.00 H new ATOM 0 HA ARG A 26 10.551 32.410 5.850 1.00 0.00 H new ATOM 0 HB2 ARG A 26 12.990 33.809 6.206 1.00 0.00 H new ATOM 0 HB3 ARG A 26 12.844 33.567 4.477 1.00 0.00 H new ATOM 0 HG2 ARG A 26 10.783 34.750 4.364 1.00 0.00 H new ATOM 0 HG3 ARG A 26 10.525 34.647 6.094 1.00 0.00 H new ATOM 0 HD2 ARG A 26 11.747 36.510 6.496 1.00 0.00 H new ATOM 0 HD3 ARG A 26 13.067 35.963 5.480 1.00 0.00 H new ATOM 0 HE ARG A 26 10.895 36.790 3.801 1.00 0.00 H new ATOM 0 HH11 ARG A 26 13.339 38.073 6.002 1.00 0.00 H new ATOM 0 HH12 ARG A 26 13.414 39.641 5.190 1.00 0.00 H new ATOM 0 HH21 ARG A 26 10.997 38.805 2.763 1.00 0.00 H new ATOM 0 HH22 ARG A 26 12.093 40.053 3.364 1.00 0.00 H new ATOM 468 N ARG A 27 11.451 31.953 3.250 1.00 0.00 N ATOM 469 CA ARG A 27 11.541 31.223 1.991 1.00 0.00 C ATOM 470 C ARG A 27 12.944 30.659 1.788 1.00 0.00 C ATOM 471 O ARG A 27 13.928 31.171 2.321 1.00 0.00 O ATOM 472 CB ARG A 27 11.172 32.136 0.820 1.00 0.00 C ATOM 473 CG ARG A 27 9.865 31.759 0.142 1.00 0.00 C ATOM 474 CD ARG A 27 9.000 32.983 -0.119 1.00 0.00 C ATOM 475 NE ARG A 27 9.712 34.003 -0.884 1.00 0.00 N ATOM 476 CZ ARG A 27 9.167 35.156 -1.255 1.00 0.00 C ATOM 477 NH1 ARG A 27 7.912 35.435 -0.933 1.00 0.00 N ATOM 478 NH2 ARG A 27 9.879 36.034 -1.950 1.00 0.00 N ATOM 0 H ARG A 27 11.144 32.921 3.156 1.00 0.00 H new ATOM 0 HA ARG A 27 10.837 30.392 2.031 1.00 0.00 H new ATOM 0 HB2 ARG A 27 11.102 33.163 1.179 1.00 0.00 H new ATOM 0 HB3 ARG A 27 11.975 32.110 0.083 1.00 0.00 H new ATOM 0 HG2 ARG A 27 10.075 31.253 -0.800 1.00 0.00 H new ATOM 0 HG3 ARG A 27 9.319 31.053 0.768 1.00 0.00 H new ATOM 0 HD2 ARG A 27 8.103 32.684 -0.661 1.00 0.00 H new ATOM 0 HD3 ARG A 27 8.673 33.405 0.831 1.00 0.00 H new ATOM 0 HE ARG A 27 10.680 33.820 -1.148 1.00 0.00 H new ATOM 0 HH11 ARG A 27 7.361 34.763 -0.398 1.00 0.00 H new ATOM 0 HH12 ARG A 27 7.497 36.322 -1.220 1.00 0.00 H new ATOM 0 HH21 ARG A 27 10.845 35.824 -2.200 1.00 0.00 H new ATOM 0 HH22 ARG A 27 9.460 36.919 -2.235 1.00 0.00 H new ATOM 492 N PRO A 28 13.039 29.577 1.000 1.00 0.00 N ATOM 493 CA PRO A 28 14.317 28.920 0.709 1.00 0.00 C ATOM 494 C PRO A 28 15.216 29.770 -0.182 1.00 0.00 C ATOM 495 O PRO A 28 14.830 30.857 -0.613 1.00 0.00 O ATOM 496 CB PRO A 28 13.900 27.640 -0.018 1.00 0.00 C ATOM 497 CG PRO A 28 12.575 27.960 -0.620 1.00 0.00 C ATOM 498 CD PRO A 28 11.907 28.913 0.333 1.00 0.00 C ATOM 0 HA PRO A 28 14.899 28.743 1.613 1.00 0.00 H new ATOM 0 HB2 PRO A 28 14.626 27.365 -0.783 1.00 0.00 H new ATOM 0 HB3 PRO A 28 13.829 26.799 0.671 1.00 0.00 H new ATOM 0 HG2 PRO A 28 12.693 28.411 -1.605 1.00 0.00 H new ATOM 0 HG3 PRO A 28 11.978 27.058 -0.752 1.00 0.00 H new ATOM 0 HD2 PRO A 28 11.274 29.628 -0.192 1.00 0.00 H new ATOM 0 HD3 PRO A 28 11.272 28.388 1.047 1.00 0.00 H new ATOM 506 N SER A 29 16.416 29.268 -0.455 1.00 0.00 N ATOM 507 CA SER A 29 17.372 29.983 -1.292 1.00 0.00 C ATOM 508 C SER A 29 18.081 29.027 -2.246 1.00 0.00 C ATOM 509 O SER A 29 18.173 27.828 -1.984 1.00 0.00 O ATOM 510 CB SER A 29 18.400 30.711 -0.423 1.00 0.00 C ATOM 511 OG SER A 29 18.747 31.964 -0.986 1.00 0.00 O ATOM 0 H SER A 29 16.749 28.368 -0.108 1.00 0.00 H new ATOM 0 HA SER A 29 16.822 30.716 -1.882 1.00 0.00 H new ATOM 0 HB2 SER A 29 17.995 30.858 0.578 1.00 0.00 H new ATOM 0 HB3 SER A 29 19.294 30.096 -0.318 1.00 0.00 H new ATOM 0 HG SER A 29 19.404 32.410 -0.411 1.00 0.00 H new ATOM 517 N GLN A 30 18.580 29.567 -3.353 1.00 0.00 N ATOM 518 CA GLN A 30 19.281 28.761 -4.347 1.00 0.00 C ATOM 519 C GLN A 30 20.466 28.034 -3.720 1.00 0.00 C ATOM 520 O GLN A 30 20.947 27.035 -4.255 1.00 0.00 O ATOM 521 CB GLN A 30 19.760 29.642 -5.502 1.00 0.00 C ATOM 522 CG GLN A 30 19.530 29.026 -6.872 1.00 0.00 C ATOM 523 CD GLN A 30 18.069 29.029 -7.276 1.00 0.00 C ATOM 524 OE1 GLN A 30 17.284 29.853 -6.804 1.00 0.00 O ATOM 525 NE2 GLN A 30 17.695 28.106 -8.153 1.00 0.00 N ATOM 0 H GLN A 30 18.512 30.558 -3.585 1.00 0.00 H new ATOM 0 HA GLN A 30 18.584 28.016 -4.732 1.00 0.00 H new ATOM 0 HB2 GLN A 30 19.246 30.602 -5.453 1.00 0.00 H new ATOM 0 HB3 GLN A 30 20.824 29.844 -5.377 1.00 0.00 H new ATOM 0 HG2 GLN A 30 20.109 29.575 -7.615 1.00 0.00 H new ATOM 0 HG3 GLN A 30 19.901 28.001 -6.872 1.00 0.00 H new ATOM 0 HE21 GLN A 30 18.379 27.443 -8.518 1.00 0.00 H new ATOM 0 HE22 GLN A 30 16.724 28.060 -8.462 1.00 0.00 H new ATOM 534 N ASP A 31 20.932 28.541 -2.584 1.00 0.00 N ATOM 535 CA ASP A 31 22.061 27.939 -1.884 1.00 0.00 C ATOM 536 C ASP A 31 21.657 26.617 -1.239 1.00 0.00 C ATOM 537 O ASP A 31 22.366 25.617 -1.353 1.00 0.00 O ATOM 538 CB ASP A 31 22.598 28.898 -0.821 1.00 0.00 C ATOM 539 CG ASP A 31 24.112 28.977 -0.825 1.00 0.00 C ATOM 540 OD1 ASP A 31 24.761 27.941 -1.080 1.00 0.00 O ATOM 541 OD2 ASP A 31 24.649 30.077 -0.575 1.00 0.00 O ATOM 0 H ASP A 31 20.545 29.368 -2.128 1.00 0.00 H new ATOM 0 HA ASP A 31 22.847 27.741 -2.613 1.00 0.00 H new ATOM 0 HB2 ASP A 31 22.185 29.892 -0.991 1.00 0.00 H new ATOM 0 HB3 ASP A 31 22.256 28.574 0.162 1.00 0.00 H new ATOM 546 N ASP A 32 20.515 26.621 -0.560 1.00 0.00 N ATOM 547 CA ASP A 32 20.018 25.422 0.105 1.00 0.00 C ATOM 548 C ASP A 32 19.275 24.523 -0.880 1.00 0.00 C ATOM 549 O ASP A 32 19.262 23.301 -0.733 1.00 0.00 O ATOM 550 CB ASP A 32 19.095 25.801 1.264 1.00 0.00 C ATOM 551 CG ASP A 32 19.541 25.198 2.581 1.00 0.00 C ATOM 552 OD1 ASP A 32 20.135 24.100 2.559 1.00 0.00 O ATOM 553 OD2 ASP A 32 19.296 25.824 3.634 1.00 0.00 O ATOM 0 H ASP A 32 19.917 27.440 -0.456 1.00 0.00 H new ATOM 0 HA ASP A 32 20.874 24.873 0.497 1.00 0.00 H new ATOM 0 HB2 ASP A 32 19.061 26.886 1.358 1.00 0.00 H new ATOM 0 HB3 ASP A 32 18.081 25.469 1.041 1.00 0.00 H new ATOM 558 N VAL A 33 18.657 25.138 -1.883 1.00 0.00 N ATOM 559 CA VAL A 33 17.913 24.394 -2.892 1.00 0.00 C ATOM 560 C VAL A 33 18.854 23.635 -3.822 1.00 0.00 C ATOM 561 O VAL A 33 18.644 22.456 -4.105 1.00 0.00 O ATOM 562 CB VAL A 33 17.021 25.326 -3.733 1.00 0.00 C ATOM 563 CG1 VAL A 33 16.289 24.539 -4.809 1.00 0.00 C ATOM 564 CG2 VAL A 33 16.036 26.068 -2.841 1.00 0.00 C ATOM 0 H VAL A 33 18.657 26.149 -2.018 1.00 0.00 H new ATOM 0 HA VAL A 33 17.282 23.683 -2.358 1.00 0.00 H new ATOM 0 HB VAL A 33 17.657 26.062 -4.225 1.00 0.00 H new ATOM 0 HG11 VAL A 33 15.664 25.215 -5.393 1.00 0.00 H new ATOM 0 HG12 VAL A 33 17.015 24.058 -5.465 1.00 0.00 H new ATOM 0 HG13 VAL A 33 15.663 23.779 -4.342 1.00 0.00 H new ATOM 0 HG21 VAL A 33 15.414 26.722 -3.452 1.00 0.00 H new ATOM 0 HG22 VAL A 33 15.404 25.349 -2.320 1.00 0.00 H new ATOM 0 HG23 VAL A 33 16.584 26.665 -2.112 1.00 0.00 H new ATOM 574 N GLU A 34 19.891 24.320 -4.292 1.00 0.00 N ATOM 575 CA GLU A 34 20.865 23.710 -5.190 1.00 0.00 C ATOM 576 C GLU A 34 21.804 22.782 -4.425 1.00 0.00 C ATOM 577 O GLU A 34 22.566 22.023 -5.022 1.00 0.00 O ATOM 578 CB GLU A 34 21.673 24.790 -5.912 1.00 0.00 C ATOM 579 CG GLU A 34 22.332 24.303 -7.192 1.00 0.00 C ATOM 580 CD GLU A 34 22.071 25.224 -8.368 1.00 0.00 C ATOM 581 OE1 GLU A 34 22.861 26.170 -8.567 1.00 0.00 O ATOM 582 OE2 GLU A 34 21.076 24.998 -9.089 1.00 0.00 O ATOM 0 H GLU A 34 20.079 25.297 -4.066 1.00 0.00 H new ATOM 0 HA GLU A 34 20.321 23.120 -5.928 1.00 0.00 H new ATOM 0 HB2 GLU A 34 21.016 25.627 -6.147 1.00 0.00 H new ATOM 0 HB3 GLU A 34 22.442 25.168 -5.238 1.00 0.00 H new ATOM 0 HG2 GLU A 34 23.407 24.218 -7.033 1.00 0.00 H new ATOM 0 HG3 GLU A 34 21.965 23.304 -7.429 1.00 0.00 H new ATOM 589 N ALA A 35 21.743 22.850 -3.099 1.00 0.00 N ATOM 590 CA ALA A 35 22.586 22.016 -2.251 1.00 0.00 C ATOM 591 C ALA A 35 22.096 20.572 -2.240 1.00 0.00 C ATOM 592 O ALA A 35 22.889 19.639 -2.121 1.00 0.00 O ATOM 593 CB ALA A 35 22.626 22.573 -0.836 1.00 0.00 C ATOM 0 H ALA A 35 21.118 23.474 -2.589 1.00 0.00 H new ATOM 0 HA ALA A 35 23.595 22.026 -2.662 1.00 0.00 H new ATOM 0 HB1 ALA A 35 23.259 21.940 -0.214 1.00 0.00 H new ATOM 0 HB2 ALA A 35 23.031 23.585 -0.855 1.00 0.00 H new ATOM 0 HB3 ALA A 35 21.617 22.593 -0.424 1.00 0.00 H new ATOM 599 N ALA A 36 20.784 20.397 -2.364 1.00 0.00 N ATOM 600 CA ALA A 36 20.189 19.066 -2.370 1.00 0.00 C ATOM 601 C ALA A 36 20.205 18.463 -3.770 1.00 0.00 C ATOM 602 O ALA A 36 20.351 19.164 -4.772 1.00 0.00 O ATOM 603 CB ALA A 36 18.766 19.122 -1.834 1.00 0.00 C ATOM 0 H ALA A 36 20.114 21.160 -2.462 1.00 0.00 H new ATOM 0 HA ALA A 36 20.786 18.426 -1.721 1.00 0.00 H new ATOM 0 HB1 ALA A 36 18.334 18.121 -1.844 1.00 0.00 H new ATOM 0 HB2 ALA A 36 18.777 19.502 -0.813 1.00 0.00 H new ATOM 0 HB3 ALA A 36 18.167 19.782 -2.461 1.00 0.00 H new ATOM 609 N PRO A 37 20.053 17.133 -3.844 1.00 0.00 N ATOM 610 CA PRO A 37 20.047 16.406 -5.118 1.00 0.00 C ATOM 611 C PRO A 37 18.797 16.694 -5.943 1.00 0.00 C ATOM 612 O PRO A 37 17.994 17.556 -5.589 1.00 0.00 O ATOM 613 CB PRO A 37 20.078 14.937 -4.688 1.00 0.00 C ATOM 614 CG PRO A 37 19.480 14.929 -3.324 1.00 0.00 C ATOM 615 CD PRO A 37 19.874 16.235 -2.691 1.00 0.00 C ATOM 0 HA PRO A 37 20.882 16.695 -5.757 1.00 0.00 H new ATOM 0 HB2 PRO A 37 19.507 14.312 -5.374 1.00 0.00 H new ATOM 0 HB3 PRO A 37 21.097 14.549 -4.676 1.00 0.00 H new ATOM 0 HG2 PRO A 37 18.396 14.831 -3.374 1.00 0.00 H new ATOM 0 HG3 PRO A 37 19.850 14.086 -2.741 1.00 0.00 H new ATOM 0 HD2 PRO A 37 19.104 16.601 -2.012 1.00 0.00 H new ATOM 0 HD3 PRO A 37 20.791 16.139 -2.110 1.00 0.00 H new ATOM 623 N GLU A 38 18.640 15.965 -7.044 1.00 0.00 N ATOM 624 CA GLU A 38 17.487 16.144 -7.919 1.00 0.00 C ATOM 625 C GLU A 38 16.196 15.758 -7.203 1.00 0.00 C ATOM 626 O GLU A 38 15.312 16.591 -7.006 1.00 0.00 O ATOM 627 CB GLU A 38 17.649 15.305 -9.189 1.00 0.00 C ATOM 628 CG GLU A 38 16.841 15.824 -10.367 1.00 0.00 C ATOM 629 CD GLU A 38 17.280 15.220 -11.687 1.00 0.00 C ATOM 630 OE1 GLU A 38 17.946 14.164 -11.664 1.00 0.00 O ATOM 631 OE2 GLU A 38 16.958 15.804 -12.742 1.00 0.00 O ATOM 0 H GLU A 38 19.296 15.246 -7.351 1.00 0.00 H new ATOM 0 HA GLU A 38 17.430 17.198 -8.192 1.00 0.00 H new ATOM 0 HB2 GLU A 38 18.703 15.279 -9.465 1.00 0.00 H new ATOM 0 HB3 GLU A 38 17.349 14.279 -8.977 1.00 0.00 H new ATOM 0 HG2 GLU A 38 15.786 15.604 -10.204 1.00 0.00 H new ATOM 0 HG3 GLU A 38 16.936 16.909 -10.418 1.00 0.00 H new ATOM 638 N GLU A 39 16.096 14.490 -6.817 1.00 0.00 N ATOM 639 CA GLU A 39 14.912 13.995 -6.124 1.00 0.00 C ATOM 640 C GLU A 39 14.520 14.928 -4.982 1.00 0.00 C ATOM 641 O GLU A 39 13.361 15.324 -4.858 1.00 0.00 O ATOM 642 CB GLU A 39 15.164 12.586 -5.583 1.00 0.00 C ATOM 643 CG GLU A 39 16.466 12.453 -4.811 1.00 0.00 C ATOM 644 CD GLU A 39 16.803 11.013 -4.479 1.00 0.00 C ATOM 645 OE1 GLU A 39 16.015 10.118 -4.849 1.00 0.00 O ATOM 646 OE2 GLU A 39 17.856 10.781 -3.848 1.00 0.00 O ATOM 0 H GLU A 39 16.819 13.788 -6.972 1.00 0.00 H new ATOM 0 HA GLU A 39 14.090 13.961 -6.840 1.00 0.00 H new ATOM 0 HB2 GLU A 39 14.336 12.302 -4.934 1.00 0.00 H new ATOM 0 HB3 GLU A 39 15.172 11.883 -6.416 1.00 0.00 H new ATOM 0 HG2 GLU A 39 17.277 12.886 -5.396 1.00 0.00 H new ATOM 0 HG3 GLU A 39 16.397 13.028 -3.888 1.00 0.00 H new ATOM 653 N THR A 40 15.495 15.275 -4.147 1.00 0.00 N ATOM 654 CA THR A 40 15.253 16.159 -3.014 1.00 0.00 C ATOM 655 C THR A 40 14.760 17.525 -3.478 1.00 0.00 C ATOM 656 O THR A 40 13.789 18.060 -2.942 1.00 0.00 O ATOM 657 CB THR A 40 16.525 16.346 -2.165 1.00 0.00 C ATOM 658 OG1 THR A 40 16.959 15.083 -1.649 1.00 0.00 O ATOM 659 CG2 THR A 40 16.272 17.309 -1.016 1.00 0.00 C ATOM 0 H THR A 40 16.460 14.957 -4.235 1.00 0.00 H new ATOM 0 HA THR A 40 14.484 15.686 -2.403 1.00 0.00 H new ATOM 0 HB THR A 40 17.303 16.764 -2.803 1.00 0.00 H new ATOM 0 HG1 THR A 40 17.668 15.226 -0.988 1.00 0.00 H new ATOM 0 HG21 THR A 40 17.184 17.425 -0.431 1.00 0.00 H new ATOM 0 HG22 THR A 40 15.970 18.278 -1.413 1.00 0.00 H new ATOM 0 HG23 THR A 40 15.480 16.915 -0.379 1.00 0.00 H new ATOM 667 N ARG A 41 15.435 18.084 -4.477 1.00 0.00 N ATOM 668 CA ARG A 41 15.065 19.388 -5.013 1.00 0.00 C ATOM 669 C ARG A 41 13.605 19.400 -5.456 1.00 0.00 C ATOM 670 O ARG A 41 12.903 20.397 -5.288 1.00 0.00 O ATOM 671 CB ARG A 41 15.970 19.755 -6.191 1.00 0.00 C ATOM 672 CG ARG A 41 17.118 20.676 -5.813 1.00 0.00 C ATOM 673 CD ARG A 41 18.236 20.623 -6.842 1.00 0.00 C ATOM 674 NE ARG A 41 18.370 21.882 -7.570 1.00 0.00 N ATOM 675 CZ ARG A 41 17.601 22.220 -8.600 1.00 0.00 C ATOM 676 NH1 ARG A 41 16.650 21.398 -9.020 1.00 0.00 N ATOM 677 NH2 ARG A 41 17.784 23.384 -9.211 1.00 0.00 N ATOM 0 H ARG A 41 16.241 17.654 -4.931 1.00 0.00 H new ATOM 0 HA ARG A 41 15.192 20.127 -4.222 1.00 0.00 H new ATOM 0 HB2 ARG A 41 16.376 18.841 -6.625 1.00 0.00 H new ATOM 0 HB3 ARG A 41 15.370 20.235 -6.964 1.00 0.00 H new ATOM 0 HG2 ARG A 41 16.752 21.699 -5.725 1.00 0.00 H new ATOM 0 HG3 ARG A 41 17.508 20.391 -4.836 1.00 0.00 H new ATOM 0 HD2 ARG A 41 19.177 20.391 -6.343 1.00 0.00 H new ATOM 0 HD3 ARG A 41 18.041 19.815 -7.548 1.00 0.00 H new ATOM 0 HE ARG A 41 19.093 22.537 -7.272 1.00 0.00 H new ATOM 0 HH11 ARG A 41 16.506 20.503 -8.552 1.00 0.00 H new ATOM 0 HH12 ARG A 41 16.062 21.661 -9.811 1.00 0.00 H new ATOM 0 HH21 ARG A 41 18.515 24.019 -8.890 1.00 0.00 H new ATOM 0 HH22 ARG A 41 17.194 23.643 -10.001 1.00 0.00 H new ATOM 691 N ALA A 42 13.155 18.285 -6.024 1.00 0.00 N ATOM 692 CA ALA A 42 11.779 18.167 -6.490 1.00 0.00 C ATOM 693 C ALA A 42 10.802 18.161 -5.320 1.00 0.00 C ATOM 694 O ALA A 42 9.829 18.916 -5.306 1.00 0.00 O ATOM 695 CB ALA A 42 11.612 16.907 -7.327 1.00 0.00 C ATOM 0 H ALA A 42 13.724 17.451 -6.172 1.00 0.00 H new ATOM 0 HA ALA A 42 11.556 19.035 -7.111 1.00 0.00 H new ATOM 0 HB1 ALA A 42 10.580 16.831 -7.669 1.00 0.00 H new ATOM 0 HB2 ALA A 42 12.277 16.952 -8.189 1.00 0.00 H new ATOM 0 HB3 ALA A 42 11.859 16.034 -6.723 1.00 0.00 H new ATOM 701 N LEU A 43 11.066 17.304 -4.339 1.00 0.00 N ATOM 702 CA LEU A 43 10.208 17.199 -3.164 1.00 0.00 C ATOM 703 C LEU A 43 10.185 18.512 -2.388 1.00 0.00 C ATOM 704 O LEU A 43 9.125 18.981 -1.972 1.00 0.00 O ATOM 705 CB LEU A 43 10.690 16.066 -2.256 1.00 0.00 C ATOM 706 CG LEU A 43 11.022 14.745 -2.951 1.00 0.00 C ATOM 707 CD1 LEU A 43 12.229 14.088 -2.300 1.00 0.00 C ATOM 708 CD2 LEU A 43 9.822 13.810 -2.921 1.00 0.00 C ATOM 0 H LEU A 43 11.867 16.672 -4.334 1.00 0.00 H new ATOM 0 HA LEU A 43 9.195 16.980 -3.502 1.00 0.00 H new ATOM 0 HB2 LEU A 43 11.578 16.407 -1.723 1.00 0.00 H new ATOM 0 HB3 LEU A 43 9.922 15.876 -1.506 1.00 0.00 H new ATOM 0 HG LEU A 43 11.267 14.956 -3.992 1.00 0.00 H new ATOM 0 HD11 LEU A 43 12.450 13.149 -2.808 1.00 0.00 H new ATOM 0 HD12 LEU A 43 13.090 14.753 -2.375 1.00 0.00 H new ATOM 0 HD13 LEU A 43 12.013 13.890 -1.250 1.00 0.00 H new ATOM 0 HD21 LEU A 43 10.077 12.875 -3.420 1.00 0.00 H new ATOM 0 HD22 LEU A 43 9.546 13.606 -1.887 1.00 0.00 H new ATOM 0 HD23 LEU A 43 8.983 14.279 -3.435 1.00 0.00 H new ATOM 720 N TYR A 44 11.360 19.102 -2.198 1.00 0.00 N ATOM 721 CA TYR A 44 11.474 20.361 -1.472 1.00 0.00 C ATOM 722 C TYR A 44 10.684 21.465 -2.167 1.00 0.00 C ATOM 723 O TYR A 44 9.815 22.095 -1.565 1.00 0.00 O ATOM 724 CB TYR A 44 12.943 20.770 -1.348 1.00 0.00 C ATOM 725 CG TYR A 44 13.700 19.998 -0.291 1.00 0.00 C ATOM 726 CD1 TYR A 44 13.131 18.894 0.332 1.00 0.00 C ATOM 727 CD2 TYR A 44 14.985 20.371 0.083 1.00 0.00 C ATOM 728 CE1 TYR A 44 13.818 18.186 1.299 1.00 0.00 C ATOM 729 CE2 TYR A 44 15.681 19.668 1.048 1.00 0.00 C ATOM 730 CZ TYR A 44 15.093 18.577 1.653 1.00 0.00 C ATOM 731 OH TYR A 44 15.782 17.873 2.614 1.00 0.00 O ATOM 0 H TYR A 44 12.247 18.729 -2.537 1.00 0.00 H new ATOM 0 HA TYR A 44 11.058 20.215 -0.475 1.00 0.00 H new ATOM 0 HB2 TYR A 44 13.433 20.628 -2.311 1.00 0.00 H new ATOM 0 HB3 TYR A 44 12.997 21.834 -1.117 1.00 0.00 H new ATOM 0 HD1 TYR A 44 12.134 18.584 0.055 1.00 0.00 H new ATOM 0 HD2 TYR A 44 15.448 21.225 -0.389 1.00 0.00 H new ATOM 0 HE1 TYR A 44 13.360 17.332 1.775 1.00 0.00 H new ATOM 0 HE2 TYR A 44 16.679 19.971 1.327 1.00 0.00 H new ATOM 0 HH TYR A 44 15.962 18.456 3.381 1.00 0.00 H new ATOM 741 N ARG A 45 10.992 21.692 -3.440 1.00 0.00 N ATOM 742 CA ARG A 45 10.312 22.720 -4.219 1.00 0.00 C ATOM 743 C ARG A 45 8.829 22.393 -4.373 1.00 0.00 C ATOM 744 O ARG A 45 8.006 23.284 -4.577 1.00 0.00 O ATOM 745 CB ARG A 45 10.961 22.858 -5.597 1.00 0.00 C ATOM 746 CG ARG A 45 12.168 23.781 -5.612 1.00 0.00 C ATOM 747 CD ARG A 45 12.680 24.006 -7.027 1.00 0.00 C ATOM 748 NE ARG A 45 11.844 24.945 -7.769 1.00 0.00 N ATOM 749 CZ ARG A 45 11.903 25.100 -9.087 1.00 0.00 C ATOM 750 NH1 ARG A 45 12.754 24.379 -9.804 1.00 0.00 N ATOM 751 NH2 ARG A 45 11.110 25.975 -9.690 1.00 0.00 N ATOM 0 H ARG A 45 11.708 21.178 -3.954 1.00 0.00 H new ATOM 0 HA ARG A 45 10.404 23.666 -3.685 1.00 0.00 H new ATOM 0 HB2 ARG A 45 11.264 21.871 -5.947 1.00 0.00 H new ATOM 0 HB3 ARG A 45 10.219 23.232 -6.303 1.00 0.00 H new ATOM 0 HG2 ARG A 45 11.901 24.738 -5.164 1.00 0.00 H new ATOM 0 HG3 ARG A 45 12.962 23.353 -5.000 1.00 0.00 H new ATOM 0 HD2 ARG A 45 13.702 24.384 -6.987 1.00 0.00 H new ATOM 0 HD3 ARG A 45 12.713 23.054 -7.556 1.00 0.00 H new ATOM 0 HE ARG A 45 11.178 25.514 -7.246 1.00 0.00 H new ATOM 0 HH11 ARG A 45 13.365 23.704 -9.344 1.00 0.00 H new ATOM 0 HH12 ARG A 45 12.798 24.499 -10.816 1.00 0.00 H new ATOM 0 HH21 ARG A 45 10.453 26.530 -9.142 1.00 0.00 H new ATOM 0 HH22 ARG A 45 11.157 26.093 -10.702 1.00 0.00 H new ATOM 765 N GLU A 46 8.498 21.109 -4.275 1.00 0.00 N ATOM 766 CA GLU A 46 7.115 20.666 -4.405 1.00 0.00 C ATOM 767 C GLU A 46 6.273 21.157 -3.231 1.00 0.00 C ATOM 768 O GLU A 46 5.309 21.900 -3.412 1.00 0.00 O ATOM 769 CB GLU A 46 7.052 19.139 -4.489 1.00 0.00 C ATOM 770 CG GLU A 46 5.636 18.588 -4.481 1.00 0.00 C ATOM 771 CD GLU A 46 5.443 17.459 -5.475 1.00 0.00 C ATOM 772 OE1 GLU A 46 6.317 16.569 -5.540 1.00 0.00 O ATOM 773 OE2 GLU A 46 4.418 17.465 -6.188 1.00 0.00 O ATOM 0 H GLU A 46 9.168 20.358 -4.106 1.00 0.00 H new ATOM 0 HA GLU A 46 6.709 21.091 -5.323 1.00 0.00 H new ATOM 0 HB2 GLU A 46 7.555 18.812 -5.399 1.00 0.00 H new ATOM 0 HB3 GLU A 46 7.603 18.714 -3.650 1.00 0.00 H new ATOM 0 HG2 GLU A 46 5.395 18.231 -3.480 1.00 0.00 H new ATOM 0 HG3 GLU A 46 4.936 19.392 -4.710 1.00 0.00 H new ATOM 780 N TYR A 47 6.645 20.735 -2.027 1.00 0.00 N ATOM 781 CA TYR A 47 5.923 21.129 -0.823 1.00 0.00 C ATOM 782 C TYR A 47 6.122 22.613 -0.530 1.00 0.00 C ATOM 783 O TYR A 47 5.278 23.251 0.100 1.00 0.00 O ATOM 784 CB TYR A 47 6.389 20.295 0.371 1.00 0.00 C ATOM 785 CG TYR A 47 5.382 20.235 1.498 1.00 0.00 C ATOM 786 CD1 TYR A 47 4.340 19.317 1.477 1.00 0.00 C ATOM 787 CD2 TYR A 47 5.474 21.098 2.584 1.00 0.00 C ATOM 788 CE1 TYR A 47 3.418 19.260 2.504 1.00 0.00 C ATOM 789 CE2 TYR A 47 4.557 21.047 3.616 1.00 0.00 C ATOM 790 CZ TYR A 47 3.531 20.126 3.571 1.00 0.00 C ATOM 791 OH TYR A 47 2.614 20.072 4.596 1.00 0.00 O ATOM 0 H TYR A 47 7.442 20.121 -1.859 1.00 0.00 H new ATOM 0 HA TYR A 47 4.861 20.950 -0.991 1.00 0.00 H new ATOM 0 HB2 TYR A 47 6.605 19.281 0.033 1.00 0.00 H new ATOM 0 HB3 TYR A 47 7.323 20.710 0.751 1.00 0.00 H new ATOM 0 HD1 TYR A 47 4.249 18.636 0.644 1.00 0.00 H new ATOM 0 HD2 TYR A 47 6.276 21.820 2.622 1.00 0.00 H new ATOM 0 HE1 TYR A 47 2.613 18.541 2.471 1.00 0.00 H new ATOM 0 HE2 TYR A 47 4.643 21.724 4.453 1.00 0.00 H new ATOM 0 HH TYR A 47 2.836 20.748 5.270 1.00 0.00 H new ATOM 801 N ARG A 48 7.243 23.156 -0.992 1.00 0.00 N ATOM 802 CA ARG A 48 7.554 24.564 -0.780 1.00 0.00 C ATOM 803 C ARG A 48 6.674 25.453 -1.654 1.00 0.00 C ATOM 804 O ARG A 48 6.183 26.491 -1.208 1.00 0.00 O ATOM 805 CB ARG A 48 9.029 24.834 -1.082 1.00 0.00 C ATOM 806 CG ARG A 48 9.406 26.305 -1.012 1.00 0.00 C ATOM 807 CD ARG A 48 9.971 26.799 -2.335 1.00 0.00 C ATOM 808 NE ARG A 48 9.888 28.252 -2.457 1.00 0.00 N ATOM 809 CZ ARG A 48 10.269 28.921 -3.539 1.00 0.00 C ATOM 810 NH1 ARG A 48 10.756 28.272 -4.587 1.00 0.00 N ATOM 811 NH2 ARG A 48 10.162 30.244 -3.574 1.00 0.00 N ATOM 0 H ARG A 48 7.951 22.642 -1.516 1.00 0.00 H new ATOM 0 HA ARG A 48 7.355 24.800 0.265 1.00 0.00 H new ATOM 0 HB2 ARG A 48 9.644 24.276 -0.376 1.00 0.00 H new ATOM 0 HB3 ARG A 48 9.263 24.455 -2.077 1.00 0.00 H new ATOM 0 HG2 ARG A 48 8.528 26.894 -0.747 1.00 0.00 H new ATOM 0 HG3 ARG A 48 10.142 26.456 -0.222 1.00 0.00 H new ATOM 0 HD2 ARG A 48 11.011 26.487 -2.424 1.00 0.00 H new ATOM 0 HD3 ARG A 48 9.427 26.334 -3.158 1.00 0.00 H new ATOM 0 HE ARG A 48 9.517 28.782 -1.668 1.00 0.00 H new ATOM 0 HH11 ARG A 48 10.839 27.256 -4.564 1.00 0.00 H new ATOM 0 HH12 ARG A 48 11.048 28.789 -5.417 1.00 0.00 H new ATOM 0 HH21 ARG A 48 9.787 30.747 -2.770 1.00 0.00 H new ATOM 0 HH22 ARG A 48 10.455 30.758 -4.405 1.00 0.00 H new ATOM 825 N THR A 49 6.479 25.040 -2.902 1.00 0.00 N ATOM 826 CA THR A 49 5.659 25.798 -3.839 1.00 0.00 C ATOM 827 C THR A 49 4.178 25.669 -3.504 1.00 0.00 C ATOM 828 O THR A 49 3.429 26.644 -3.567 1.00 0.00 O ATOM 829 CB THR A 49 5.889 25.333 -5.289 1.00 0.00 C ATOM 830 OG1 THR A 49 7.252 25.556 -5.666 1.00 0.00 O ATOM 831 CG2 THR A 49 4.966 26.072 -6.247 1.00 0.00 C ATOM 0 H THR A 49 6.878 24.184 -3.288 1.00 0.00 H new ATOM 0 HA THR A 49 5.958 26.842 -3.748 1.00 0.00 H new ATOM 0 HB THR A 49 5.667 24.267 -5.344 1.00 0.00 H new ATOM 0 HG1 THR A 49 7.803 24.805 -5.361 1.00 0.00 H new ATOM 0 HG21 THR A 49 5.147 25.727 -7.265 1.00 0.00 H new ATOM 0 HG22 THR A 49 3.928 25.876 -5.976 1.00 0.00 H new ATOM 0 HG23 THR A 49 5.161 27.143 -6.187 1.00 0.00 H new ATOM 839 N LEU A 50 3.761 24.459 -3.146 1.00 0.00 N ATOM 840 CA LEU A 50 2.367 24.202 -2.800 1.00 0.00 C ATOM 841 C LEU A 50 1.993 24.900 -1.496 1.00 0.00 C ATOM 842 O LEU A 50 0.914 25.480 -1.377 1.00 0.00 O ATOM 843 CB LEU A 50 2.121 22.697 -2.675 1.00 0.00 C ATOM 844 CG LEU A 50 1.330 22.050 -3.812 1.00 0.00 C ATOM 845 CD1 LEU A 50 -0.123 22.499 -3.774 1.00 0.00 C ATOM 846 CD2 LEU A 50 1.959 22.385 -5.157 1.00 0.00 C ATOM 0 H LEU A 50 4.368 23.641 -3.088 1.00 0.00 H new ATOM 0 HA LEU A 50 1.740 24.601 -3.598 1.00 0.00 H new ATOM 0 HB2 LEU A 50 3.086 22.196 -2.600 1.00 0.00 H new ATOM 0 HB3 LEU A 50 1.592 22.512 -1.740 1.00 0.00 H new ATOM 0 HG LEU A 50 1.358 20.968 -3.680 1.00 0.00 H new ATOM 0 HD11 LEU A 50 -0.671 22.028 -4.591 1.00 0.00 H new ATOM 0 HD12 LEU A 50 -0.569 22.208 -2.823 1.00 0.00 H new ATOM 0 HD13 LEU A 50 -0.172 23.583 -3.881 1.00 0.00 H new ATOM 0 HD21 LEU A 50 1.383 21.916 -5.955 1.00 0.00 H new ATOM 0 HD22 LEU A 50 1.962 23.466 -5.298 1.00 0.00 H new ATOM 0 HD23 LEU A 50 2.983 22.013 -5.182 1.00 0.00 H new ATOM 858 N LYS A 51 2.892 24.840 -0.520 1.00 0.00 N ATOM 859 CA LYS A 51 2.659 25.469 0.775 1.00 0.00 C ATOM 860 C LYS A 51 2.706 26.989 0.658 1.00 0.00 C ATOM 861 O LYS A 51 1.863 27.690 1.218 1.00 0.00 O ATOM 862 CB LYS A 51 3.700 24.992 1.791 1.00 0.00 C ATOM 863 CG LYS A 51 3.619 25.710 3.127 1.00 0.00 C ATOM 864 CD LYS A 51 4.720 25.258 4.071 1.00 0.00 C ATOM 865 CE LYS A 51 5.850 26.274 4.136 1.00 0.00 C ATOM 866 NZ LYS A 51 7.146 25.639 4.507 1.00 0.00 N ATOM 0 H LYS A 51 3.789 24.362 -0.601 1.00 0.00 H new ATOM 0 HA LYS A 51 1.666 25.180 1.118 1.00 0.00 H new ATOM 0 HB2 LYS A 51 3.572 23.922 1.955 1.00 0.00 H new ATOM 0 HB3 LYS A 51 4.696 25.133 1.372 1.00 0.00 H new ATOM 0 HG2 LYS A 51 3.694 26.786 2.968 1.00 0.00 H new ATOM 0 HG3 LYS A 51 2.647 25.522 3.584 1.00 0.00 H new ATOM 0 HD2 LYS A 51 4.307 25.108 5.068 1.00 0.00 H new ATOM 0 HD3 LYS A 51 5.112 24.296 3.740 1.00 0.00 H new ATOM 0 HE2 LYS A 51 5.951 26.767 3.169 1.00 0.00 H new ATOM 0 HE3 LYS A 51 5.602 27.047 4.864 1.00 0.00 H new ATOM 0 HZ1 LYS A 51 7.891 26.364 4.541 1.00 0.00 H new ATOM 0 HZ2 LYS A 51 7.058 25.190 5.441 1.00 0.00 H new ATOM 0 HZ3 LYS A 51 7.395 24.919 3.799 1.00 0.00 H new ATOM 880 N ARG A 52 3.696 27.491 -0.072 1.00 0.00 N ATOM 881 CA ARG A 52 3.853 28.928 -0.262 1.00 0.00 C ATOM 882 C ARG A 52 2.663 29.509 -1.021 1.00 0.00 C ATOM 883 O ARG A 52 2.178 30.595 -0.700 1.00 0.00 O ATOM 884 CB ARG A 52 5.148 29.227 -1.019 1.00 0.00 C ATOM 885 CG ARG A 52 6.390 29.176 -0.144 1.00 0.00 C ATOM 886 CD ARG A 52 6.351 30.240 0.941 1.00 0.00 C ATOM 887 NE ARG A 52 6.037 31.560 0.402 1.00 0.00 N ATOM 888 CZ ARG A 52 5.634 32.582 1.148 1.00 0.00 C ATOM 889 NH1 ARG A 52 5.496 32.436 2.459 1.00 0.00 N ATOM 890 NH2 ARG A 52 5.367 33.753 0.584 1.00 0.00 N ATOM 0 H ARG A 52 4.402 26.924 -0.542 1.00 0.00 H new ATOM 0 HA ARG A 52 3.899 29.395 0.722 1.00 0.00 H new ATOM 0 HB2 ARG A 52 5.257 28.510 -1.833 1.00 0.00 H new ATOM 0 HB3 ARG A 52 5.074 30.215 -1.473 1.00 0.00 H new ATOM 0 HG2 ARG A 52 6.473 28.190 0.314 1.00 0.00 H new ATOM 0 HG3 ARG A 52 7.277 29.317 -0.761 1.00 0.00 H new ATOM 0 HD2 ARG A 52 5.607 29.968 1.689 1.00 0.00 H new ATOM 0 HD3 ARG A 52 7.315 30.276 1.449 1.00 0.00 H new ATOM 0 HE ARG A 52 6.132 31.705 -0.603 1.00 0.00 H new ATOM 0 HH11 ARG A 52 5.700 31.537 2.896 1.00 0.00 H new ATOM 0 HH12 ARG A 52 5.186 33.222 3.030 1.00 0.00 H new ATOM 0 HH21 ARG A 52 5.471 33.869 -0.424 1.00 0.00 H new ATOM 0 HH22 ARG A 52 5.058 34.537 1.158 1.00 0.00 H new ATOM 904 N THR A 53 2.196 28.779 -2.029 1.00 0.00 N ATOM 905 CA THR A 53 1.065 29.221 -2.834 1.00 0.00 C ATOM 906 C THR A 53 -0.225 29.210 -2.022 1.00 0.00 C ATOM 907 O THR A 53 -0.925 30.220 -1.935 1.00 0.00 O ATOM 908 CB THR A 53 0.882 28.334 -4.080 1.00 0.00 C ATOM 909 OG1 THR A 53 2.052 28.397 -4.903 1.00 0.00 O ATOM 910 CG2 THR A 53 -0.333 28.774 -4.883 1.00 0.00 C ATOM 0 H THR A 53 2.585 27.878 -2.307 1.00 0.00 H new ATOM 0 HA THR A 53 1.282 30.241 -3.152 1.00 0.00 H new ATOM 0 HB THR A 53 0.727 27.307 -3.748 1.00 0.00 H new ATOM 0 HG1 THR A 53 2.730 27.781 -4.555 1.00 0.00 H new ATOM 0 HG21 THR A 53 -0.442 28.133 -5.758 1.00 0.00 H new ATOM 0 HG22 THR A 53 -1.226 28.697 -4.263 1.00 0.00 H new ATOM 0 HG23 THR A 53 -0.202 29.807 -5.204 1.00 0.00 H new