USER MOD reduce.3.24.130724 H: found=0, std=0, add=347, rem=0, adj=12 USER MOD reduce.3.24.130724 removed 346 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: A 16 THR OG1 : rot 180:sc= 0.0211 USER MOD Set 1.2: A 17 THR OG1 : rot 84:sc= 0.384 USER MOD Single : A 5 LYS NZ :NH3+ -165:sc= 1.26 (180deg=0.382) USER MOD Single : A 9 LYS NZ :NH3+ 169:sc= 0 (180deg=-0.061) USER MOD Single : A 12 ASN : amide:sc= 0.768 K(o=0.77,f=-0.046) USER MOD Single : A 14 SER OG : rot 180:sc= 0 USER MOD Single : A 15 THR OG1 : rot 180:sc= 0 USER MOD Single : A 19 SER OG : rot 180:sc= 0 USER MOD Single : A 20 HIS : no HD1:sc= -0.415 X(o=-0.41,f=-0.11) USER MOD Single : A 23 ASN : amide:sc= -0.377 K(o=-0.38,f=-14!) USER MOD Single : A 24 LYS NZ :NH3+ -150:sc= 0.0722 (180deg=-0.161) USER MOD Single : A 25 THR OG1 : rot 180:sc= 0 USER MOD Single : A 32 THR OG1 : rot -19:sc= 0.952 USER MOD Single : A 34 ASN : amide:sc= 1.17 K(o=1.2,f=-1.1) USER MOD Single : A 41 LYS NZ :NH3+ -170:sc= 1.01 (180deg=0.834) USER MOD Single : A 44 HIS : no HD1:sc=-0.00314 X(o=-0.0031,f=-0.0048) USER MOD Single : A 45 TYR OH : rot -2:sc= 1.28 USER MOD ----------------------------------------------------------------- ATOM 44 N ILE A 4 7.628 22.932 -2.138 1.00 0.00 N ATOM 45 CA ILE A 4 8.349 23.695 -3.160 1.00 0.00 C ATOM 46 C ILE A 4 8.065 23.068 -4.539 1.00 0.00 C ATOM 47 O ILE A 4 8.855 23.190 -5.472 1.00 0.00 O ATOM 48 CB ILE A 4 9.860 23.706 -2.847 1.00 0.00 C ATOM 49 CG1 ILE A 4 10.087 23.846 -1.327 1.00 0.00 C ATOM 50 CG2 ILE A 4 10.522 24.889 -3.570 1.00 0.00 C ATOM 51 CD1 ILE A 4 11.581 24.007 -1.026 1.00 0.00 C ATOM 0 HA ILE A 4 8.008 24.730 -3.166 1.00 0.00 H new ATOM 0 HB ILE A 4 10.300 22.769 -3.189 1.00 0.00 H new ATOM 0 HG12 ILE A 4 9.538 24.708 -0.948 1.00 0.00 H new ATOM 0 HG13 ILE A 4 9.698 22.968 -0.812 1.00 0.00 H new ATOM 0 HG21 ILE A 4 11.590 24.899 -3.350 1.00 0.00 H new ATOM 0 HG22 ILE A 4 10.374 24.787 -4.645 1.00 0.00 H new ATOM 0 HG23 ILE A 4 10.073 25.822 -3.228 1.00 0.00 H new ATOM 0 HD11 ILE A 4 11.727 24.105 0.050 1.00 0.00 H new ATOM 0 HD12 ILE A 4 12.121 23.132 -1.387 1.00 0.00 H new ATOM 0 HD13 ILE A 4 11.959 24.899 -1.526 1.00 0.00 H new ATOM 63 N LYS A 5 6.919 22.383 -4.641 1.00 0.00 N ATOM 64 CA LYS A 5 6.511 21.684 -5.844 1.00 0.00 C ATOM 65 C LYS A 5 5.861 22.658 -6.834 1.00 0.00 C ATOM 66 O LYS A 5 6.323 22.779 -7.969 1.00 0.00 O ATOM 67 CB LYS A 5 5.558 20.537 -5.420 1.00 0.00 C ATOM 68 CG LYS A 5 4.459 20.270 -6.462 1.00 0.00 C ATOM 69 CD LYS A 5 5.070 19.759 -7.777 1.00 0.00 C ATOM 70 CE LYS A 5 4.238 20.248 -8.970 1.00 0.00 C ATOM 71 NZ LYS A 5 2.799 19.997 -8.769 1.00 0.00 N ATOM 0 H LYS A 5 6.249 22.304 -3.876 1.00 0.00 H new ATOM 0 HA LYS A 5 7.369 21.256 -6.363 1.00 0.00 H new ATOM 0 HB2 LYS A 5 6.137 19.626 -5.265 1.00 0.00 H new ATOM 0 HB3 LYS A 5 5.096 20.787 -4.465 1.00 0.00 H new ATOM 0 HG2 LYS A 5 3.753 19.536 -6.074 1.00 0.00 H new ATOM 0 HG3 LYS A 5 3.897 21.185 -6.648 1.00 0.00 H new ATOM 0 HD2 LYS A 5 6.097 20.112 -7.871 1.00 0.00 H new ATOM 0 HD3 LYS A 5 5.106 18.670 -7.771 1.00 0.00 H new ATOM 0 HE2 LYS A 5 4.404 21.315 -9.117 1.00 0.00 H new ATOM 0 HE3 LYS A 5 4.572 19.745 -9.878 1.00 0.00 H new ATOM 0 HZ1 LYS A 5 2.299 20.099 -9.675 1.00 0.00 H new ATOM 0 HZ2 LYS A 5 2.662 19.032 -8.405 1.00 0.00 H new ATOM 0 HZ3 LYS A 5 2.419 20.682 -8.085 1.00 0.00 H new ATOM 85 N ASP A 6 4.786 23.339 -6.413 1.00 0.00 N ATOM 86 CA ASP A 6 4.058 24.242 -7.303 1.00 0.00 C ATOM 87 C ASP A 6 4.753 25.600 -7.367 1.00 0.00 C ATOM 88 O ASP A 6 4.748 26.242 -8.409 1.00 0.00 O ATOM 89 CB ASP A 6 2.599 24.398 -6.842 1.00 0.00 C ATOM 90 CG ASP A 6 1.925 23.039 -6.633 1.00 0.00 C ATOM 91 OD1 ASP A 6 1.902 22.256 -7.610 1.00 0.00 O ATOM 92 OD2 ASP A 6 1.446 22.805 -5.495 1.00 0.00 O ATOM 0 H ASP A 6 4.407 23.280 -5.468 1.00 0.00 H new ATOM 0 HA ASP A 6 4.053 23.811 -8.304 1.00 0.00 H new ATOM 0 HB2 ASP A 6 2.569 24.966 -5.912 1.00 0.00 H new ATOM 0 HB3 ASP A 6 2.042 24.971 -7.583 1.00 0.00 H new ATOM 97 N VAL A 7 5.353 26.035 -6.251 1.00 0.00 N ATOM 98 CA VAL A 7 6.049 27.316 -6.190 1.00 0.00 C ATOM 99 C VAL A 7 7.097 27.399 -7.304 1.00 0.00 C ATOM 100 O VAL A 7 7.118 28.364 -8.067 1.00 0.00 O ATOM 101 CB VAL A 7 6.705 27.469 -4.807 1.00 0.00 C ATOM 102 CG1 VAL A 7 7.738 28.604 -4.831 1.00 0.00 C ATOM 103 CG2 VAL A 7 5.629 27.788 -3.766 1.00 0.00 C ATOM 0 H VAL A 7 5.367 25.511 -5.376 1.00 0.00 H new ATOM 0 HA VAL A 7 5.338 28.129 -6.336 1.00 0.00 H new ATOM 0 HB VAL A 7 7.207 26.536 -4.549 1.00 0.00 H new ATOM 0 HG11 VAL A 7 8.195 28.701 -3.846 1.00 0.00 H new ATOM 0 HG12 VAL A 7 8.509 28.379 -5.568 1.00 0.00 H new ATOM 0 HG13 VAL A 7 7.245 29.539 -5.096 1.00 0.00 H new ATOM 0 HG21 VAL A 7 6.092 27.897 -2.785 1.00 0.00 H new ATOM 0 HG22 VAL A 7 5.127 28.717 -4.035 1.00 0.00 H new ATOM 0 HG23 VAL A 7 4.901 26.978 -3.735 1.00 0.00 H new ATOM 113 N ALA A 8 7.968 26.392 -7.389 1.00 0.00 N ATOM 114 CA ALA A 8 9.025 26.366 -8.387 1.00 0.00 C ATOM 115 C ALA A 8 8.436 26.307 -9.794 1.00 0.00 C ATOM 116 O ALA A 8 8.872 27.033 -10.683 1.00 0.00 O ATOM 117 CB ALA A 8 9.925 25.158 -8.128 1.00 0.00 C ATOM 0 H ALA A 8 7.957 25.581 -6.771 1.00 0.00 H new ATOM 0 HA ALA A 8 9.615 27.279 -8.313 1.00 0.00 H new ATOM 0 HB1 ALA A 8 10.721 25.131 -8.872 1.00 0.00 H new ATOM 0 HB2 ALA A 8 10.362 25.237 -7.132 1.00 0.00 H new ATOM 0 HB3 ALA A 8 9.335 24.244 -8.194 1.00 0.00 H new ATOM 123 N LYS A 9 7.446 25.436 -9.998 1.00 0.00 N ATOM 124 CA LYS A 9 6.834 25.261 -11.302 1.00 0.00 C ATOM 125 C LYS A 9 6.058 26.515 -11.724 1.00 0.00 C ATOM 126 O LYS A 9 5.886 26.749 -12.916 1.00 0.00 O ATOM 127 CB LYS A 9 5.933 24.025 -11.272 1.00 0.00 C ATOM 128 CG LYS A 9 6.807 22.764 -11.266 1.00 0.00 C ATOM 129 CD LYS A 9 7.163 22.373 -12.705 1.00 0.00 C ATOM 130 CE LYS A 9 8.361 21.415 -12.710 1.00 0.00 C ATOM 131 NZ LYS A 9 8.058 20.175 -11.974 1.00 0.00 N ATOM 0 H LYS A 9 7.054 24.841 -9.268 1.00 0.00 H new ATOM 0 HA LYS A 9 7.614 25.110 -12.048 1.00 0.00 H new ATOM 0 HB2 LYS A 9 5.297 24.045 -10.387 1.00 0.00 H new ATOM 0 HB3 LYS A 9 5.273 24.020 -12.139 1.00 0.00 H new ATOM 0 HG2 LYS A 9 7.716 22.943 -10.692 1.00 0.00 H new ATOM 0 HG3 LYS A 9 6.278 21.946 -10.777 1.00 0.00 H new ATOM 0 HD2 LYS A 9 6.306 21.899 -13.184 1.00 0.00 H new ATOM 0 HD3 LYS A 9 7.399 23.265 -13.285 1.00 0.00 H new ATOM 0 HE2 LYS A 9 8.632 21.173 -13.738 1.00 0.00 H new ATOM 0 HE3 LYS A 9 9.224 21.906 -12.260 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 8.807 19.475 -12.149 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 8.006 20.380 -10.956 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 7.146 19.794 -12.297 1.00 0.00 H new ATOM 145 N ARG A 10 5.607 27.331 -10.757 1.00 0.00 N ATOM 146 CA ARG A 10 4.899 28.569 -11.073 1.00 0.00 C ATOM 147 C ARG A 10 5.822 29.474 -11.886 1.00 0.00 C ATOM 148 O ARG A 10 5.398 30.066 -12.878 1.00 0.00 O ATOM 149 CB ARG A 10 4.450 29.265 -9.776 1.00 0.00 C ATOM 150 CG ARG A 10 3.552 30.468 -10.109 1.00 0.00 C ATOM 151 CD ARG A 10 4.382 31.763 -10.164 1.00 0.00 C ATOM 152 NE ARG A 10 4.389 32.454 -8.866 1.00 0.00 N ATOM 153 CZ ARG A 10 3.394 33.264 -8.454 1.00 0.00 C ATOM 154 NH1 ARG A 10 2.267 33.372 -9.176 1.00 0.00 N ATOM 155 NH2 ARG A 10 3.529 33.964 -7.322 1.00 0.00 N ATOM 0 H ARG A 10 5.722 27.152 -9.759 1.00 0.00 H new ATOM 0 HA ARG A 10 4.008 28.349 -11.661 1.00 0.00 H new ATOM 0 HB2 ARG A 10 3.909 28.561 -9.144 1.00 0.00 H new ATOM 0 HB3 ARG A 10 5.321 29.596 -9.211 1.00 0.00 H new ATOM 0 HG2 ARG A 10 3.057 30.306 -11.067 1.00 0.00 H new ATOM 0 HG3 ARG A 10 2.768 30.563 -9.357 1.00 0.00 H new ATOM 0 HD2 ARG A 10 5.405 31.528 -10.458 1.00 0.00 H new ATOM 0 HD3 ARG A 10 3.975 32.425 -10.928 1.00 0.00 H new ATOM 0 HE ARG A 10 5.187 32.313 -8.246 1.00 0.00 H new ATOM 0 HH11 ARG A 10 2.162 32.840 -10.040 1.00 0.00 H new ATOM 0 HH12 ARG A 10 1.516 33.986 -8.861 1.00 0.00 H new ATOM 0 HH21 ARG A 10 4.384 33.884 -6.772 1.00 0.00 H new ATOM 0 HH22 ARG A 10 2.777 34.578 -7.009 1.00 0.00 H new ATOM 169 N ALA A 11 7.092 29.568 -11.466 1.00 0.00 N ATOM 170 CA ALA A 11 8.088 30.368 -12.164 1.00 0.00 C ATOM 171 C ALA A 11 8.714 29.549 -13.303 1.00 0.00 C ATOM 172 O ALA A 11 9.575 30.049 -14.022 1.00 0.00 O ATOM 173 CB ALA A 11 9.152 30.828 -11.167 1.00 0.00 C ATOM 0 H ALA A 11 7.448 29.092 -10.637 1.00 0.00 H new ATOM 0 HA ALA A 11 7.616 31.247 -12.603 1.00 0.00 H new ATOM 0 HB1 ALA A 11 9.901 31.428 -11.685 1.00 0.00 H new ATOM 0 HB2 ALA A 11 8.684 31.427 -10.386 1.00 0.00 H new ATOM 0 HB3 ALA A 11 9.631 29.958 -10.719 1.00 0.00 H new ATOM 179 N ASN A 12 8.269 28.289 -13.460 1.00 0.00 N ATOM 180 CA ASN A 12 8.746 27.398 -14.514 1.00 0.00 C ATOM 181 C ASN A 12 10.215 27.033 -14.276 1.00 0.00 C ATOM 182 O ASN A 12 11.036 27.112 -15.189 1.00 0.00 O ATOM 183 CB ASN A 12 8.539 28.059 -15.888 1.00 0.00 C ATOM 184 CG ASN A 12 8.419 27.007 -16.990 1.00 0.00 C ATOM 185 OD1 ASN A 12 7.328 26.754 -17.491 1.00 0.00 O ATOM 186 ND2 ASN A 12 9.542 26.398 -17.367 1.00 0.00 N ATOM 0 H ASN A 12 7.566 27.866 -12.854 1.00 0.00 H new ATOM 0 HA ASN A 12 8.171 26.472 -14.496 1.00 0.00 H new ATOM 0 HB2 ASN A 12 7.639 28.674 -15.868 1.00 0.00 H new ATOM 0 HB3 ASN A 12 9.375 28.724 -16.105 1.00 0.00 H new ATOM 0 HD21 ASN A 12 9.516 25.689 -18.100 1.00 0.00 H new ATOM 0 HD22 ASN A 12 10.428 26.640 -16.922 1.00 0.00 H new ATOM 193 N VAL A 13 10.538 26.622 -13.043 1.00 0.00 N ATOM 194 CA VAL A 13 11.889 26.214 -12.685 1.00 0.00 C ATOM 195 C VAL A 13 11.825 25.042 -11.701 1.00 0.00 C ATOM 196 O VAL A 13 10.743 24.661 -11.254 1.00 0.00 O ATOM 197 CB VAL A 13 12.660 27.404 -12.077 1.00 0.00 C ATOM 198 CG1 VAL A 13 12.837 28.509 -13.122 1.00 0.00 C ATOM 199 CG2 VAL A 13 11.908 27.963 -10.866 1.00 0.00 C ATOM 0 H VAL A 13 9.870 26.566 -12.275 1.00 0.00 H new ATOM 0 HA VAL A 13 12.421 25.890 -13.580 1.00 0.00 H new ATOM 0 HB VAL A 13 13.640 27.051 -11.757 1.00 0.00 H new ATOM 0 HG11 VAL A 13 13.382 29.343 -12.681 1.00 0.00 H new ATOM 0 HG12 VAL A 13 13.396 28.119 -13.973 1.00 0.00 H new ATOM 0 HG13 VAL A 13 11.858 28.852 -13.458 1.00 0.00 H new ATOM 0 HG21 VAL A 13 12.464 28.802 -10.448 1.00 0.00 H new ATOM 0 HG22 VAL A 13 10.919 28.302 -11.176 1.00 0.00 H new ATOM 0 HG23 VAL A 13 11.804 27.184 -10.111 1.00 0.00 H new ATOM 209 N SER A 14 12.990 24.475 -11.372 1.00 0.00 N ATOM 210 CA SER A 14 13.085 23.352 -10.450 1.00 0.00 C ATOM 211 C SER A 14 13.221 23.862 -9.013 1.00 0.00 C ATOM 212 O SER A 14 13.568 25.023 -8.793 1.00 0.00 O ATOM 213 CB SER A 14 14.292 22.494 -10.832 1.00 0.00 C ATOM 214 OG SER A 14 14.193 22.115 -12.188 1.00 0.00 O ATOM 0 H SER A 14 13.889 24.785 -11.740 1.00 0.00 H new ATOM 0 HA SER A 14 12.180 22.747 -10.512 1.00 0.00 H new ATOM 0 HB2 SER A 14 15.214 23.051 -10.666 1.00 0.00 H new ATOM 0 HB3 SER A 14 14.336 21.608 -10.199 1.00 0.00 H new ATOM 0 HG SER A 14 14.968 21.567 -12.432 1.00 0.00 H new ATOM 220 N THR A 15 12.944 22.984 -8.038 1.00 0.00 N ATOM 221 CA THR A 15 13.028 23.332 -6.619 1.00 0.00 C ATOM 222 C THR A 15 14.424 23.854 -6.270 1.00 0.00 C ATOM 223 O THR A 15 14.566 24.711 -5.399 1.00 0.00 O ATOM 224 CB THR A 15 12.665 22.102 -5.769 1.00 0.00 C ATOM 225 OG1 THR A 15 12.593 22.474 -4.411 1.00 0.00 O ATOM 226 CG2 THR A 15 13.717 20.998 -5.936 1.00 0.00 C ATOM 0 H THR A 15 12.658 22.021 -8.213 1.00 0.00 H new ATOM 0 HA THR A 15 12.318 24.130 -6.402 1.00 0.00 H new ATOM 0 HB THR A 15 11.700 21.721 -6.104 1.00 0.00 H new ATOM 0 HG1 THR A 15 12.360 21.691 -3.869 1.00 0.00 H new ATOM 0 HG21 THR A 15 13.441 20.137 -5.327 1.00 0.00 H new ATOM 0 HG22 THR A 15 13.768 20.700 -6.983 1.00 0.00 H new ATOM 0 HG23 THR A 15 14.690 21.371 -5.617 1.00 0.00 H new ATOM 234 N THR A 16 15.454 23.343 -6.952 1.00 0.00 N ATOM 235 CA THR A 16 16.822 23.780 -6.725 1.00 0.00 C ATOM 236 C THR A 16 16.924 25.283 -6.985 1.00 0.00 C ATOM 237 O THR A 16 17.514 26.014 -6.195 1.00 0.00 O ATOM 238 CB THR A 16 17.764 23.002 -7.651 1.00 0.00 C ATOM 239 OG1 THR A 16 17.223 22.973 -8.957 1.00 0.00 O ATOM 240 CG2 THR A 16 17.923 21.569 -7.139 1.00 0.00 C ATOM 0 H THR A 16 15.358 22.623 -7.668 1.00 0.00 H new ATOM 0 HA THR A 16 17.110 23.586 -5.692 1.00 0.00 H new ATOM 0 HB THR A 16 18.737 23.492 -7.667 1.00 0.00 H new ATOM 0 HG1 THR A 16 17.826 22.477 -9.550 1.00 0.00 H new ATOM 0 HG21 THR A 16 18.593 21.019 -7.800 1.00 0.00 H new ATOM 0 HG22 THR A 16 18.340 21.587 -6.132 1.00 0.00 H new ATOM 0 HG23 THR A 16 16.949 21.079 -7.120 1.00 0.00 H new ATOM 248 N THR A 17 16.334 25.735 -8.095 1.00 0.00 N ATOM 249 CA THR A 17 16.342 27.140 -8.467 1.00 0.00 C ATOM 250 C THR A 17 15.757 27.982 -7.332 1.00 0.00 C ATOM 251 O THR A 17 16.287 29.039 -7.013 1.00 0.00 O ATOM 252 CB THR A 17 15.532 27.331 -9.757 1.00 0.00 C ATOM 253 OG1 THR A 17 15.549 26.136 -10.510 1.00 0.00 O ATOM 254 CG2 THR A 17 16.141 28.464 -10.582 1.00 0.00 C ATOM 0 H THR A 17 15.840 25.134 -8.755 1.00 0.00 H new ATOM 0 HA THR A 17 17.367 27.467 -8.644 1.00 0.00 H new ATOM 0 HB THR A 17 14.503 27.582 -9.502 1.00 0.00 H new ATOM 0 HG1 THR A 17 14.846 25.535 -10.186 1.00 0.00 H new ATOM 0 HG21 THR A 17 15.565 28.598 -11.497 1.00 0.00 H new ATOM 0 HG22 THR A 17 16.122 29.387 -10.003 1.00 0.00 H new ATOM 0 HG23 THR A 17 17.172 28.216 -10.835 1.00 0.00 H new ATOM 262 N VAL A 18 14.663 27.507 -6.721 1.00 0.00 N ATOM 263 CA VAL A 18 14.033 28.217 -5.617 1.00 0.00 C ATOM 264 C VAL A 18 14.991 28.257 -4.427 1.00 0.00 C ATOM 265 O VAL A 18 15.140 29.293 -3.783 1.00 0.00 O ATOM 266 CB VAL A 18 12.712 27.530 -5.243 1.00 0.00 C ATOM 267 CG1 VAL A 18 12.120 28.191 -3.994 1.00 0.00 C ATOM 268 CG2 VAL A 18 11.721 27.659 -6.402 1.00 0.00 C ATOM 0 H VAL A 18 14.202 26.634 -6.978 1.00 0.00 H new ATOM 0 HA VAL A 18 13.809 29.241 -5.915 1.00 0.00 H new ATOM 0 HB VAL A 18 12.902 26.476 -5.040 1.00 0.00 H new ATOM 0 HG11 VAL A 18 11.183 27.700 -3.732 1.00 0.00 H new ATOM 0 HG12 VAL A 18 12.822 28.098 -3.165 1.00 0.00 H new ATOM 0 HG13 VAL A 18 11.934 29.246 -4.194 1.00 0.00 H new ATOM 0 HG21 VAL A 18 10.784 27.171 -6.135 1.00 0.00 H new ATOM 0 HG22 VAL A 18 11.536 28.713 -6.607 1.00 0.00 H new ATOM 0 HG23 VAL A 18 12.137 27.185 -7.291 1.00 0.00 H new ATOM 278 N SER A 19 15.646 27.126 -4.138 1.00 0.00 N ATOM 279 CA SER A 19 16.590 27.048 -3.032 1.00 0.00 C ATOM 280 C SER A 19 17.698 28.089 -3.210 1.00 0.00 C ATOM 281 O SER A 19 18.150 28.680 -2.229 1.00 0.00 O ATOM 282 CB SER A 19 17.180 25.635 -2.958 1.00 0.00 C ATOM 283 OG SER A 19 17.909 25.491 -1.756 1.00 0.00 O ATOM 0 H SER A 19 15.535 26.256 -4.658 1.00 0.00 H new ATOM 0 HA SER A 19 16.070 27.260 -2.098 1.00 0.00 H new ATOM 0 HB2 SER A 19 16.382 24.894 -3.003 1.00 0.00 H new ATOM 0 HB3 SER A 19 17.831 25.456 -3.814 1.00 0.00 H new ATOM 0 HG SER A 19 18.285 24.587 -1.708 1.00 0.00 H new ATOM 289 N HIS A 20 18.132 28.317 -4.461 1.00 0.00 N ATOM 290 CA HIS A 20 19.185 29.286 -4.752 1.00 0.00 C ATOM 291 C HIS A 20 18.773 30.681 -4.275 1.00 0.00 C ATOM 292 O HIS A 20 19.629 31.496 -3.941 1.00 0.00 O ATOM 293 CB HIS A 20 19.484 29.300 -6.254 1.00 0.00 C ATOM 294 CG HIS A 20 19.950 27.964 -6.764 1.00 0.00 C ATOM 295 ND1 HIS A 20 20.076 27.678 -8.118 1.00 0.00 N ATOM 296 CD2 HIS A 20 20.326 26.814 -6.125 1.00 0.00 C ATOM 297 CE1 HIS A 20 20.509 26.404 -8.208 1.00 0.00 C ATOM 298 NE2 HIS A 20 20.683 25.818 -7.022 1.00 0.00 N ATOM 0 H HIS A 20 17.765 27.839 -5.284 1.00 0.00 H new ATOM 0 HA HIS A 20 20.089 28.994 -4.218 1.00 0.00 H new ATOM 0 HB2 HIS A 20 18.587 29.599 -6.796 1.00 0.00 H new ATOM 0 HB3 HIS A 20 20.247 30.050 -6.462 1.00 0.00 H new ATOM 0 HD2 HIS A 20 20.343 26.696 -5.052 1.00 0.00 H new ATOM 0 HE1 HIS A 20 20.697 25.907 -9.148 1.00 0.00 H new ATOM 0 HE2 HIS A 20 21.001 24.869 -6.823 1.00 0.00 H new ATOM 306 N VAL A 21 17.462 30.950 -4.240 1.00 0.00 N ATOM 307 CA VAL A 21 16.952 32.236 -3.783 1.00 0.00 C ATOM 308 C VAL A 21 16.994 32.283 -2.258 1.00 0.00 C ATOM 309 O VAL A 21 17.394 33.293 -1.677 1.00 0.00 O ATOM 310 CB VAL A 21 15.516 32.444 -4.289 1.00 0.00 C ATOM 311 CG1 VAL A 21 15.044 33.853 -3.922 1.00 0.00 C ATOM 312 CG2 VAL A 21 15.469 32.274 -5.808 1.00 0.00 C ATOM 0 H VAL A 21 16.739 30.289 -4.524 1.00 0.00 H new ATOM 0 HA VAL A 21 17.575 33.037 -4.181 1.00 0.00 H new ATOM 0 HB VAL A 21 14.863 31.705 -3.824 1.00 0.00 H new ATOM 0 HG11 VAL A 21 14.025 34.001 -4.281 1.00 0.00 H new ATOM 0 HG12 VAL A 21 15.068 33.974 -2.839 1.00 0.00 H new ATOM 0 HG13 VAL A 21 15.702 34.589 -4.384 1.00 0.00 H new ATOM 0 HG21 VAL A 21 14.448 32.423 -6.159 1.00 0.00 H new ATOM 0 HG22 VAL A 21 16.125 33.008 -6.277 1.00 0.00 H new ATOM 0 HG23 VAL A 21 15.801 31.270 -6.072 1.00 0.00 H new ATOM 322 N ILE A 22 16.576 31.188 -1.609 1.00 0.00 N ATOM 323 CA ILE A 22 16.555 31.110 -0.155 1.00 0.00 C ATOM 324 C ILE A 22 17.962 31.355 0.390 1.00 0.00 C ATOM 325 O ILE A 22 18.166 32.283 1.174 1.00 0.00 O ATOM 326 CB ILE A 22 16.016 29.736 0.286 1.00 0.00 C ATOM 327 CG1 ILE A 22 14.573 29.562 -0.226 1.00 0.00 C ATOM 328 CG2 ILE A 22 16.033 29.648 1.820 1.00 0.00 C ATOM 329 CD1 ILE A 22 14.046 28.172 0.139 1.00 0.00 C ATOM 0 H ILE A 22 16.248 30.343 -2.077 1.00 0.00 H new ATOM 0 HA ILE A 22 15.893 31.877 0.247 1.00 0.00 H new ATOM 0 HB ILE A 22 16.644 28.948 -0.129 1.00 0.00 H new ATOM 0 HG12 ILE A 22 13.931 30.328 0.208 1.00 0.00 H new ATOM 0 HG13 ILE A 22 14.544 29.697 -1.307 1.00 0.00 H new ATOM 0 HG21 ILE A 22 15.652 28.676 2.133 1.00 0.00 H new ATOM 0 HG22 ILE A 22 17.055 29.770 2.180 1.00 0.00 H new ATOM 0 HG23 ILE A 22 15.405 30.435 2.237 1.00 0.00 H new ATOM 0 HD11 ILE A 22 13.026 28.062 -0.228 1.00 0.00 H new ATOM 0 HD12 ILE A 22 14.680 27.411 -0.317 1.00 0.00 H new ATOM 0 HD13 ILE A 22 14.057 28.052 1.222 1.00 0.00 H new ATOM 341 N ASN A 23 18.932 30.528 -0.025 1.00 0.00 N ATOM 342 CA ASN A 23 20.313 30.670 0.436 1.00 0.00 C ATOM 343 C ASN A 23 20.976 31.883 -0.234 1.00 0.00 C ATOM 344 O ASN A 23 22.025 32.339 0.217 1.00 0.00 O ATOM 345 CB ASN A 23 21.098 29.376 0.174 1.00 0.00 C ATOM 346 CG ASN A 23 21.044 28.954 -1.290 1.00 0.00 C ATOM 347 OD1 ASN A 23 21.174 29.781 -2.182 1.00 0.00 O ATOM 348 ND2 ASN A 23 20.855 27.657 -1.535 1.00 0.00 N ATOM 0 H ASN A 23 18.783 29.758 -0.677 1.00 0.00 H new ATOM 0 HA ASN A 23 20.315 30.845 1.512 1.00 0.00 H new ATOM 0 HB2 ASN A 23 22.137 29.517 0.471 1.00 0.00 H new ATOM 0 HB3 ASN A 23 20.695 28.577 0.796 1.00 0.00 H new ATOM 0 HD21 ASN A 23 20.814 27.320 -2.497 1.00 0.00 H new ATOM 0 HD22 ASN A 23 20.751 27.001 -0.760 1.00 0.00 H new ATOM 355 N LYS A 24 20.350 32.410 -1.301 1.00 0.00 N ATOM 356 CA LYS A 24 20.831 33.600 -1.997 1.00 0.00 C ATOM 357 C LYS A 24 22.223 33.365 -2.606 1.00 0.00 C ATOM 358 O LYS A 24 23.024 34.294 -2.704 1.00 0.00 O ATOM 359 CB LYS A 24 20.819 34.793 -1.018 1.00 0.00 C ATOM 360 CG LYS A 24 19.784 35.826 -1.482 1.00 0.00 C ATOM 361 CD LYS A 24 19.458 36.813 -0.346 1.00 0.00 C ATOM 362 CE LYS A 24 18.849 36.085 0.869 1.00 0.00 C ATOM 363 NZ LYS A 24 17.850 35.074 0.465 1.00 0.00 N ATOM 0 H LYS A 24 19.497 32.017 -1.699 1.00 0.00 H new ATOM 0 HA LYS A 24 20.168 33.827 -2.832 1.00 0.00 H new ATOM 0 HB2 LYS A 24 20.579 34.449 -0.012 1.00 0.00 H new ATOM 0 HB3 LYS A 24 21.808 35.249 -0.972 1.00 0.00 H new ATOM 0 HG2 LYS A 24 20.167 36.370 -2.345 1.00 0.00 H new ATOM 0 HG3 LYS A 24 18.874 35.319 -1.803 1.00 0.00 H new ATOM 0 HD2 LYS A 24 20.366 37.335 -0.043 1.00 0.00 H new ATOM 0 HD3 LYS A 24 18.761 37.569 -0.707 1.00 0.00 H new ATOM 0 HE2 LYS A 24 19.644 35.602 1.438 1.00 0.00 H new ATOM 0 HE3 LYS A 24 18.380 36.814 1.531 1.00 0.00 H new ATOM 0 HZ1 LYS A 24 17.132 34.978 1.211 1.00 0.00 H new ATOM 0 HZ2 LYS A 24 17.392 35.373 -0.420 1.00 0.00 H new ATOM 0 HZ3 LYS A 24 18.322 34.159 0.318 1.00 0.00 H new ATOM 377 N THR A 25 22.503 32.127 -3.033 1.00 0.00 N ATOM 378 CA THR A 25 23.773 31.807 -3.674 1.00 0.00 C ATOM 379 C THR A 25 23.814 32.460 -5.059 1.00 0.00 C ATOM 380 O THR A 25 24.886 32.806 -5.552 1.00 0.00 O ATOM 381 CB THR A 25 23.944 30.281 -3.767 1.00 0.00 C ATOM 382 OG1 THR A 25 25.254 29.980 -4.200 1.00 0.00 O ATOM 383 CG2 THR A 25 22.937 29.687 -4.756 1.00 0.00 C ATOM 0 H THR A 25 21.865 31.336 -2.944 1.00 0.00 H new ATOM 0 HA THR A 25 24.600 32.198 -3.081 1.00 0.00 H new ATOM 0 HB THR A 25 23.768 29.849 -2.782 1.00 0.00 H new ATOM 0 HG1 THR A 25 25.364 29.008 -4.258 1.00 0.00 H new ATOM 0 HG21 THR A 25 23.073 28.607 -4.809 1.00 0.00 H new ATOM 0 HG22 THR A 25 21.924 29.909 -4.421 1.00 0.00 H new ATOM 0 HG23 THR A 25 23.097 30.121 -5.743 1.00 0.00 H new ATOM 391 N ARG A 26 22.632 32.629 -5.674 1.00 0.00 N ATOM 392 CA ARG A 26 22.496 33.268 -6.974 1.00 0.00 C ATOM 393 C ARG A 26 21.230 34.116 -6.955 1.00 0.00 C ATOM 394 O ARG A 26 20.131 33.594 -7.140 1.00 0.00 O ATOM 395 CB ARG A 26 22.421 32.204 -8.078 1.00 0.00 C ATOM 396 CG ARG A 26 23.806 31.595 -8.319 1.00 0.00 C ATOM 397 CD ARG A 26 23.728 30.583 -9.466 1.00 0.00 C ATOM 398 NE ARG A 26 24.991 29.844 -9.601 1.00 0.00 N ATOM 399 CZ ARG A 26 25.323 28.795 -8.822 1.00 0.00 C ATOM 400 NH1 ARG A 26 24.494 28.380 -7.853 1.00 0.00 N ATOM 401 NH2 ARG A 26 26.490 28.166 -9.015 1.00 0.00 N ATOM 0 H ARG A 26 21.746 32.322 -5.274 1.00 0.00 H new ATOM 0 HA ARG A 26 23.360 33.901 -7.179 1.00 0.00 H new ATOM 0 HB2 ARG A 26 21.716 31.423 -7.793 1.00 0.00 H new ATOM 0 HB3 ARG A 26 22.047 32.651 -8.999 1.00 0.00 H new ATOM 0 HG2 ARG A 26 24.523 32.380 -8.561 1.00 0.00 H new ATOM 0 HG3 ARG A 26 24.162 31.106 -7.412 1.00 0.00 H new ATOM 0 HD2 ARG A 26 22.911 29.885 -9.285 1.00 0.00 H new ATOM 0 HD3 ARG A 26 23.504 31.101 -10.398 1.00 0.00 H new ATOM 0 HE ARG A 26 25.650 30.140 -10.321 1.00 0.00 H new ATOM 0 HH11 ARG A 26 23.606 28.859 -7.702 1.00 0.00 H new ATOM 0 HH12 ARG A 26 24.751 27.586 -7.267 1.00 0.00 H new ATOM 0 HH21 ARG A 26 27.124 28.481 -9.749 1.00 0.00 H new ATOM 0 HH22 ARG A 26 26.745 27.372 -8.428 1.00 0.00 H new ATOM 415 N PHE A 27 21.383 35.424 -6.722 1.00 0.00 N ATOM 416 CA PHE A 27 20.252 36.334 -6.649 1.00 0.00 C ATOM 417 C PHE A 27 19.568 36.437 -8.011 1.00 0.00 C ATOM 418 O PHE A 27 20.111 37.033 -8.940 1.00 0.00 O ATOM 419 CB PHE A 27 20.730 37.710 -6.180 1.00 0.00 C ATOM 420 CG PHE A 27 19.601 38.715 -6.044 1.00 0.00 C ATOM 421 CD1 PHE A 27 18.757 38.678 -4.920 1.00 0.00 C ATOM 422 CD2 PHE A 27 19.391 39.681 -7.047 1.00 0.00 C ATOM 423 CE1 PHE A 27 17.707 39.604 -4.798 1.00 0.00 C ATOM 424 CE2 PHE A 27 18.341 40.605 -6.923 1.00 0.00 C ATOM 425 CZ PHE A 27 17.499 40.567 -5.800 1.00 0.00 C ATOM 0 H PHE A 27 22.289 35.871 -6.581 1.00 0.00 H new ATOM 0 HA PHE A 27 19.527 35.950 -5.932 1.00 0.00 H new ATOM 0 HB2 PHE A 27 21.234 37.605 -5.219 1.00 0.00 H new ATOM 0 HB3 PHE A 27 21.467 38.093 -6.886 1.00 0.00 H new ATOM 0 HD1 PHE A 27 18.916 37.938 -4.150 1.00 0.00 H new ATOM 0 HD2 PHE A 27 20.038 39.711 -7.912 1.00 0.00 H new ATOM 0 HE1 PHE A 27 17.060 39.576 -3.934 1.00 0.00 H new ATOM 0 HE2 PHE A 27 18.181 41.346 -7.692 1.00 0.00 H new ATOM 0 HZ PHE A 27 16.691 41.278 -5.706 1.00 0.00 H new ATOM 435 N VAL A 28 18.369 35.856 -8.119 1.00 0.00 N ATOM 436 CA VAL A 28 17.584 35.906 -9.345 1.00 0.00 C ATOM 437 C VAL A 28 17.015 37.311 -9.529 1.00 0.00 C ATOM 438 O VAL A 28 17.129 38.156 -8.645 1.00 0.00 O ATOM 439 CB VAL A 28 16.443 34.874 -9.284 1.00 0.00 C ATOM 440 CG1 VAL A 28 17.027 33.457 -9.264 1.00 0.00 C ATOM 441 CG2 VAL A 28 15.591 35.095 -8.027 1.00 0.00 C ATOM 0 H VAL A 28 17.922 35.342 -7.360 1.00 0.00 H new ATOM 0 HA VAL A 28 18.225 35.666 -10.193 1.00 0.00 H new ATOM 0 HB VAL A 28 15.813 34.996 -10.165 1.00 0.00 H new ATOM 0 HG11 VAL A 28 16.216 32.730 -9.221 1.00 0.00 H new ATOM 0 HG12 VAL A 28 17.614 33.293 -10.168 1.00 0.00 H new ATOM 0 HG13 VAL A 28 17.667 33.339 -8.389 1.00 0.00 H new ATOM 0 HG21 VAL A 28 14.788 34.358 -7.997 1.00 0.00 H new ATOM 0 HG22 VAL A 28 16.216 34.987 -7.140 1.00 0.00 H new ATOM 0 HG23 VAL A 28 15.163 36.097 -8.049 1.00 0.00 H new ATOM 451 N ALA A 29 16.392 37.554 -10.687 1.00 0.00 N ATOM 452 CA ALA A 29 15.789 38.840 -10.976 1.00 0.00 C ATOM 453 C ALA A 29 14.627 39.091 -10.016 1.00 0.00 C ATOM 454 O ALA A 29 14.083 38.148 -9.433 1.00 0.00 O ATOM 455 CB ALA A 29 15.303 38.855 -12.427 1.00 0.00 C ATOM 0 H ALA A 29 16.297 36.868 -11.436 1.00 0.00 H new ATOM 0 HA ALA A 29 16.525 39.633 -10.842 1.00 0.00 H new ATOM 0 HB1 ALA A 29 14.849 39.821 -12.649 1.00 0.00 H new ATOM 0 HB2 ALA A 29 16.148 38.690 -13.095 1.00 0.00 H new ATOM 0 HB3 ALA A 29 14.566 38.065 -12.572 1.00 0.00 H new ATOM 461 N GLU A 30 14.250 40.365 -9.859 1.00 0.00 N ATOM 462 CA GLU A 30 13.151 40.749 -8.985 1.00 0.00 C ATOM 463 C GLU A 30 11.915 39.910 -9.295 1.00 0.00 C ATOM 464 O GLU A 30 11.233 39.453 -8.389 1.00 0.00 O ATOM 465 CB GLU A 30 12.849 42.241 -9.177 1.00 0.00 C ATOM 466 CG GLU A 30 13.755 43.079 -8.272 1.00 0.00 C ATOM 467 CD GLU A 30 13.366 42.910 -6.808 1.00 0.00 C ATOM 468 OE1 GLU A 30 12.243 43.341 -6.462 1.00 0.00 O ATOM 469 OE2 GLU A 30 14.191 42.348 -6.059 1.00 0.00 O ATOM 0 H GLU A 30 14.698 41.149 -10.333 1.00 0.00 H new ATOM 0 HA GLU A 30 13.433 40.572 -7.947 1.00 0.00 H new ATOM 0 HB2 GLU A 30 13.003 42.521 -10.219 1.00 0.00 H new ATOM 0 HB3 GLU A 30 11.803 42.442 -8.945 1.00 0.00 H new ATOM 0 HG2 GLU A 30 14.794 42.780 -8.413 1.00 0.00 H new ATOM 0 HG3 GLU A 30 13.684 44.130 -8.552 1.00 0.00 H new ATOM 476 N GLU A 31 11.629 39.712 -10.580 1.00 0.00 N ATOM 477 CA GLU A 31 10.474 38.944 -11.006 1.00 0.00 C ATOM 478 C GLU A 31 10.452 37.578 -10.319 1.00 0.00 C ATOM 479 O GLU A 31 9.444 37.202 -9.721 1.00 0.00 O ATOM 480 CB GLU A 31 10.522 38.793 -12.536 1.00 0.00 C ATOM 481 CG GLU A 31 9.377 37.889 -13.031 1.00 0.00 C ATOM 482 CD GLU A 31 9.719 36.403 -12.888 1.00 0.00 C ATOM 483 OE1 GLU A 31 10.893 36.053 -13.152 1.00 0.00 O ATOM 484 OE2 GLU A 31 8.798 35.646 -12.515 1.00 0.00 O ATOM 0 H GLU A 31 12.192 40.080 -11.347 1.00 0.00 H new ATOM 0 HA GLU A 31 9.559 39.464 -10.723 1.00 0.00 H new ATOM 0 HB2 GLU A 31 10.446 39.774 -13.006 1.00 0.00 H new ATOM 0 HB3 GLU A 31 11.481 38.370 -12.835 1.00 0.00 H new ATOM 0 HG2 GLU A 31 8.471 38.109 -12.466 1.00 0.00 H new ATOM 0 HG3 GLU A 31 9.163 38.113 -14.076 1.00 0.00 H new ATOM 491 N THR A 32 11.553 36.826 -10.416 1.00 0.00 N ATOM 492 CA THR A 32 11.607 35.483 -9.894 1.00 0.00 C ATOM 493 C THR A 32 11.484 35.470 -8.369 1.00 0.00 C ATOM 494 O THR A 32 10.645 34.749 -7.834 1.00 0.00 O ATOM 495 CB THR A 32 12.914 34.839 -10.350 1.00 0.00 C ATOM 496 OG1 THR A 32 13.102 35.081 -11.731 1.00 0.00 O ATOM 497 CG2 THR A 32 12.869 33.330 -10.099 1.00 0.00 C ATOM 0 H THR A 32 12.418 37.140 -10.857 1.00 0.00 H new ATOM 0 HA THR A 32 10.763 34.910 -10.278 1.00 0.00 H new ATOM 0 HB THR A 32 13.741 35.271 -9.786 1.00 0.00 H new ATOM 0 HG1 THR A 32 12.245 35.323 -12.140 1.00 0.00 H new ATOM 0 HG21 THR A 32 13.805 32.878 -10.427 1.00 0.00 H new ATOM 0 HG22 THR A 32 12.729 33.142 -9.034 1.00 0.00 H new ATOM 0 HG23 THR A 32 12.040 32.893 -10.656 1.00 0.00 H new ATOM 505 N ARG A 33 12.315 36.246 -7.658 1.00 0.00 N ATOM 506 CA ARG A 33 12.293 36.224 -6.200 1.00 0.00 C ATOM 507 C ARG A 33 10.932 36.685 -5.665 1.00 0.00 C ATOM 508 O ARG A 33 10.433 36.110 -4.698 1.00 0.00 O ATOM 509 CB ARG A 33 13.467 37.038 -5.614 1.00 0.00 C ATOM 510 CG ARG A 33 13.267 38.551 -5.783 1.00 0.00 C ATOM 511 CD ARG A 33 12.705 39.150 -4.487 1.00 0.00 C ATOM 512 NE ARG A 33 12.657 40.614 -4.562 1.00 0.00 N ATOM 513 CZ ARG A 33 12.023 41.374 -3.656 1.00 0.00 C ATOM 514 NH1 ARG A 33 11.504 40.818 -2.553 1.00 0.00 N ATOM 515 NH2 ARG A 33 11.909 42.693 -3.854 1.00 0.00 N ATOM 0 H ARG A 33 12.998 36.884 -8.066 1.00 0.00 H new ATOM 0 HA ARG A 33 12.430 35.195 -5.869 1.00 0.00 H new ATOM 0 HB2 ARG A 33 13.576 36.804 -4.555 1.00 0.00 H new ATOM 0 HB3 ARG A 33 14.394 36.739 -6.104 1.00 0.00 H new ATOM 0 HG2 ARG A 33 14.215 39.027 -6.033 1.00 0.00 H new ATOM 0 HG3 ARG A 33 12.585 38.747 -6.610 1.00 0.00 H new ATOM 0 HD2 ARG A 33 11.704 38.759 -4.305 1.00 0.00 H new ATOM 0 HD3 ARG A 33 13.324 38.846 -3.643 1.00 0.00 H new ATOM 0 HE ARG A 33 13.128 41.076 -5.340 1.00 0.00 H new ATOM 0 HH11 ARG A 33 11.590 39.813 -2.399 1.00 0.00 H new ATOM 0 HH12 ARG A 33 11.023 41.399 -1.867 1.00 0.00 H new ATOM 0 HH21 ARG A 33 12.304 43.119 -4.693 1.00 0.00 H new ATOM 0 HH22 ARG A 33 11.427 43.272 -3.166 1.00 0.00 H new ATOM 529 N ASN A 34 10.319 37.705 -6.282 1.00 0.00 N ATOM 530 CA ASN A 34 9.022 38.196 -5.825 1.00 0.00 C ATOM 531 C ASN A 34 7.959 37.131 -6.068 1.00 0.00 C ATOM 532 O ASN A 34 7.160 36.844 -5.180 1.00 0.00 O ATOM 533 CB ASN A 34 8.659 39.503 -6.543 1.00 0.00 C ATOM 534 CG ASN A 34 9.402 40.692 -5.931 1.00 0.00 C ATOM 535 OD1 ASN A 34 9.211 41.007 -4.759 1.00 0.00 O ATOM 536 ND2 ASN A 34 10.248 41.346 -6.725 1.00 0.00 N ATOM 0 H ASN A 34 10.700 38.198 -7.090 1.00 0.00 H new ATOM 0 HA ASN A 34 9.074 38.404 -4.756 1.00 0.00 H new ATOM 0 HB2 ASN A 34 8.907 39.421 -7.601 1.00 0.00 H new ATOM 0 HB3 ASN A 34 7.584 39.670 -6.479 1.00 0.00 H new ATOM 0 HD21 ASN A 34 10.770 42.145 -6.366 1.00 0.00 H new ATOM 0 HD22 ASN A 34 10.374 41.048 -7.692 1.00 0.00 H new ATOM 543 N ALA A 35 7.951 36.540 -7.270 1.00 0.00 N ATOM 544 CA ALA A 35 6.987 35.504 -7.617 1.00 0.00 C ATOM 545 C ALA A 35 7.104 34.326 -6.646 1.00 0.00 C ATOM 546 O ALA A 35 6.088 33.777 -6.216 1.00 0.00 O ATOM 547 CB ALA A 35 7.233 35.047 -9.055 1.00 0.00 C ATOM 0 H ALA A 35 8.607 36.768 -8.017 1.00 0.00 H new ATOM 0 HA ALA A 35 5.977 35.906 -7.540 1.00 0.00 H new ATOM 0 HB1 ALA A 35 6.514 34.272 -9.318 1.00 0.00 H new ATOM 0 HB2 ALA A 35 7.117 35.894 -9.731 1.00 0.00 H new ATOM 0 HB3 ALA A 35 8.244 34.649 -9.142 1.00 0.00 H new ATOM 553 N VAL A 36 8.340 33.941 -6.311 1.00 0.00 N ATOM 554 CA VAL A 36 8.592 32.828 -5.405 1.00 0.00 C ATOM 555 C VAL A 36 8.044 33.143 -4.011 1.00 0.00 C ATOM 556 O VAL A 36 7.210 32.399 -3.494 1.00 0.00 O ATOM 557 CB VAL A 36 10.108 32.550 -5.365 1.00 0.00 C ATOM 558 CG1 VAL A 36 10.467 31.710 -4.135 1.00 0.00 C ATOM 559 CG2 VAL A 36 10.519 31.788 -6.627 1.00 0.00 C ATOM 0 H VAL A 36 9.185 34.392 -6.660 1.00 0.00 H new ATOM 0 HA VAL A 36 8.080 31.934 -5.762 1.00 0.00 H new ATOM 0 HB VAL A 36 10.636 33.502 -5.313 1.00 0.00 H new ATOM 0 HG11 VAL A 36 11.541 31.523 -4.123 1.00 0.00 H new ATOM 0 HG12 VAL A 36 10.182 32.248 -3.231 1.00 0.00 H new ATOM 0 HG13 VAL A 36 9.934 30.760 -4.175 1.00 0.00 H new ATOM 0 HG21 VAL A 36 11.591 31.591 -6.600 1.00 0.00 H new ATOM 0 HG22 VAL A 36 9.977 30.843 -6.674 1.00 0.00 H new ATOM 0 HG23 VAL A 36 10.282 32.386 -7.507 1.00 0.00 H new ATOM 569 N TRP A 37 8.516 34.239 -3.397 1.00 0.00 N ATOM 570 CA TRP A 37 8.087 34.612 -2.052 1.00 0.00 C ATOM 571 C TRP A 37 6.570 34.791 -2.006 1.00 0.00 C ATOM 572 O TRP A 37 5.934 34.428 -1.016 1.00 0.00 O ATOM 573 CB TRP A 37 8.803 35.893 -1.611 1.00 0.00 C ATOM 574 CG TRP A 37 10.288 35.752 -1.427 1.00 0.00 C ATOM 575 CD1 TRP A 37 11.218 36.560 -1.960 1.00 0.00 C ATOM 576 CD2 TRP A 37 11.039 34.758 -0.654 1.00 0.00 C ATOM 577 NE1 TRP A 37 12.485 36.159 -1.606 1.00 0.00 N ATOM 578 CE2 TRP A 37 12.437 35.043 -0.793 1.00 0.00 C ATOM 579 CE3 TRP A 37 10.695 33.642 0.150 1.00 0.00 C ATOM 580 CZ2 TRP A 37 13.426 34.271 -0.179 1.00 0.00 C ATOM 581 CZ3 TRP A 37 11.693 32.861 0.773 1.00 0.00 C ATOM 582 CH2 TRP A 37 13.054 33.175 0.607 1.00 0.00 C ATOM 0 H TRP A 37 9.193 34.877 -3.814 1.00 0.00 H new ATOM 0 HA TRP A 37 8.352 33.812 -1.361 1.00 0.00 H new ATOM 0 HB2 TRP A 37 8.615 36.671 -2.351 1.00 0.00 H new ATOM 0 HB3 TRP A 37 8.365 36.233 -0.672 1.00 0.00 H new ATOM 0 HD1 TRP A 37 11.000 37.413 -2.585 1.00 0.00 H new ATOM 0 HE1 TRP A 37 13.344 36.623 -1.903 1.00 0.00 H new ATOM 0 HE3 TRP A 37 9.655 33.386 0.288 1.00 0.00 H new ATOM 0 HZ2 TRP A 37 14.469 34.518 -0.310 1.00 0.00 H new ATOM 0 HZ3 TRP A 37 11.409 32.016 1.382 1.00 0.00 H new ATOM 0 HH2 TRP A 37 13.811 32.571 1.086 1.00 0.00 H new ATOM 593 N ALA A 38 5.988 35.350 -3.069 1.00 0.00 N ATOM 594 CA ALA A 38 4.553 35.552 -3.136 1.00 0.00 C ATOM 595 C ALA A 38 3.842 34.200 -3.128 1.00 0.00 C ATOM 596 O ALA A 38 2.951 33.979 -2.321 1.00 0.00 O ATOM 597 CB ALA A 38 4.205 36.341 -4.399 1.00 0.00 C ATOM 0 H ALA A 38 6.497 35.669 -3.894 1.00 0.00 H new ATOM 0 HA ALA A 38 4.221 36.122 -2.268 1.00 0.00 H new ATOM 0 HB1 ALA A 38 3.127 36.492 -4.448 1.00 0.00 H new ATOM 0 HB2 ALA A 38 4.706 37.309 -4.373 1.00 0.00 H new ATOM 0 HB3 ALA A 38 4.534 35.785 -5.277 1.00 0.00 H new ATOM 603 N ALA A 39 4.243 33.300 -4.035 1.00 0.00 N ATOM 604 CA ALA A 39 3.629 31.984 -4.155 1.00 0.00 C ATOM 605 C ALA A 39 3.675 31.233 -2.823 1.00 0.00 C ATOM 606 O ALA A 39 2.682 30.640 -2.417 1.00 0.00 O ATOM 607 CB ALA A 39 4.356 31.184 -5.237 1.00 0.00 C ATOM 0 H ALA A 39 4.998 33.468 -4.700 1.00 0.00 H new ATOM 0 HA ALA A 39 2.582 32.109 -4.432 1.00 0.00 H new ATOM 0 HB1 ALA A 39 3.899 30.199 -5.330 1.00 0.00 H new ATOM 0 HB2 ALA A 39 4.282 31.709 -6.189 1.00 0.00 H new ATOM 0 HB3 ALA A 39 5.406 31.073 -4.964 1.00 0.00 H new ATOM 613 N ILE A 40 4.832 31.253 -2.152 1.00 0.00 N ATOM 614 CA ILE A 40 5.012 30.541 -0.891 1.00 0.00 C ATOM 615 C ILE A 40 3.951 30.961 0.133 1.00 0.00 C ATOM 616 O ILE A 40 3.396 30.110 0.827 1.00 0.00 O ATOM 617 CB ILE A 40 6.429 30.807 -0.356 1.00 0.00 C ATOM 618 CG1 ILE A 40 7.441 30.020 -1.203 1.00 0.00 C ATOM 619 CG2 ILE A 40 6.529 30.361 1.111 1.00 0.00 C ATOM 620 CD1 ILE A 40 8.843 30.610 -1.037 1.00 0.00 C ATOM 0 H ILE A 40 5.660 31.759 -2.467 1.00 0.00 H new ATOM 0 HA ILE A 40 4.891 29.472 -1.064 1.00 0.00 H new ATOM 0 HB ILE A 40 6.645 31.874 -0.417 1.00 0.00 H new ATOM 0 HG12 ILE A 40 7.442 28.973 -0.901 1.00 0.00 H new ATOM 0 HG13 ILE A 40 7.148 30.049 -2.253 1.00 0.00 H new ATOM 0 HG21 ILE A 40 7.536 30.553 1.482 1.00 0.00 H new ATOM 0 HG22 ILE A 40 5.809 30.918 1.711 1.00 0.00 H new ATOM 0 HG23 ILE A 40 6.313 29.295 1.183 1.00 0.00 H new ATOM 0 HD11 ILE A 40 9.550 30.043 -1.642 1.00 0.00 H new ATOM 0 HD12 ILE A 40 8.841 31.651 -1.361 1.00 0.00 H new ATOM 0 HD13 ILE A 40 9.138 30.557 0.011 1.00 0.00 H new ATOM 632 N LYS A 41 3.674 32.264 0.236 1.00 0.00 N ATOM 633 CA LYS A 41 2.725 32.769 1.210 1.00 0.00 C ATOM 634 C LYS A 41 1.303 32.534 0.721 1.00 0.00 C ATOM 635 O LYS A 41 0.444 32.119 1.494 1.00 0.00 O ATOM 636 CB LYS A 41 2.976 34.263 1.437 1.00 0.00 C ATOM 637 CG LYS A 41 4.322 34.457 2.148 1.00 0.00 C ATOM 638 CD LYS A 41 4.445 35.899 2.669 1.00 0.00 C ATOM 639 CE LYS A 41 4.396 36.905 1.511 1.00 0.00 C ATOM 640 NZ LYS A 41 5.484 36.670 0.544 1.00 0.00 N ATOM 0 H LYS A 41 4.099 32.983 -0.349 1.00 0.00 H new ATOM 0 HA LYS A 41 2.855 32.240 2.154 1.00 0.00 H new ATOM 0 HB2 LYS A 41 2.978 34.791 0.483 1.00 0.00 H new ATOM 0 HB3 LYS A 41 2.172 34.690 2.036 1.00 0.00 H new ATOM 0 HG2 LYS A 41 4.408 33.755 2.977 1.00 0.00 H new ATOM 0 HG3 LYS A 41 5.139 34.240 1.460 1.00 0.00 H new ATOM 0 HD2 LYS A 41 3.637 36.107 3.371 1.00 0.00 H new ATOM 0 HD3 LYS A 41 5.381 36.014 3.217 1.00 0.00 H new ATOM 0 HE2 LYS A 41 3.434 36.830 1.003 1.00 0.00 H new ATOM 0 HE3 LYS A 41 4.471 37.919 1.905 1.00 0.00 H new ATOM 0 HZ1 LYS A 41 5.527 37.461 -0.129 1.00 0.00 H new ATOM 0 HZ2 LYS A 41 6.389 36.597 1.051 1.00 0.00 H new ATOM 0 HZ3 LYS A 41 5.304 35.785 0.028 1.00 0.00 H new ATOM 654 N GLU A 42 1.060 32.805 -0.562 1.00 0.00 N ATOM 655 CA GLU A 42 -0.256 32.657 -1.148 1.00 0.00 C ATOM 656 C GLU A 42 -0.770 31.228 -0.972 1.00 0.00 C ATOM 657 O GLU A 42 -1.910 31.024 -0.562 1.00 0.00 O ATOM 658 CB GLU A 42 -0.198 33.030 -2.635 1.00 0.00 C ATOM 659 CG GLU A 42 -0.071 34.551 -2.791 1.00 0.00 C ATOM 660 CD GLU A 42 -1.413 35.239 -2.562 1.00 0.00 C ATOM 661 OE1 GLU A 42 -2.271 35.121 -3.463 1.00 0.00 O ATOM 662 OE2 GLU A 42 -1.552 35.871 -1.492 1.00 0.00 O ATOM 0 H GLU A 42 1.772 33.131 -1.215 1.00 0.00 H new ATOM 0 HA GLU A 42 -0.949 33.326 -0.638 1.00 0.00 H new ATOM 0 HB2 GLU A 42 0.650 32.536 -3.109 1.00 0.00 H new ATOM 0 HB3 GLU A 42 -1.097 32.678 -3.142 1.00 0.00 H new ATOM 0 HG2 GLU A 42 0.663 34.933 -2.081 1.00 0.00 H new ATOM 0 HG3 GLU A 42 0.297 34.788 -3.789 1.00 0.00 H new ATOM 669 N LEU A 43 0.071 30.235 -1.290 1.00 0.00 N ATOM 670 CA LEU A 43 -0.314 28.832 -1.187 1.00 0.00 C ATOM 671 C LEU A 43 -0.084 28.311 0.239 1.00 0.00 C ATOM 672 O LEU A 43 -0.372 27.148 0.516 1.00 0.00 O ATOM 673 CB LEU A 43 0.491 27.998 -2.201 1.00 0.00 C ATOM 674 CG LEU A 43 -0.128 28.055 -3.618 1.00 0.00 C ATOM 675 CD1 LEU A 43 -1.447 27.275 -3.651 1.00 0.00 C ATOM 676 CD2 LEU A 43 -0.372 29.503 -4.055 1.00 0.00 C ATOM 0 H LEU A 43 1.024 30.384 -1.621 1.00 0.00 H new ATOM 0 HA LEU A 43 -1.376 28.740 -1.413 1.00 0.00 H new ATOM 0 HB2 LEU A 43 1.517 28.364 -2.238 1.00 0.00 H new ATOM 0 HB3 LEU A 43 0.534 26.962 -1.865 1.00 0.00 H new ATOM 0 HG LEU A 43 0.578 27.600 -4.312 1.00 0.00 H new ATOM 0 HD11 LEU A 43 -1.873 27.323 -4.653 1.00 0.00 H new ATOM 0 HD12 LEU A 43 -1.261 26.235 -3.385 1.00 0.00 H new ATOM 0 HD13 LEU A 43 -2.146 27.713 -2.939 1.00 0.00 H new ATOM 0 HD21 LEU A 43 -0.807 29.513 -5.054 1.00 0.00 H new ATOM 0 HD22 LEU A 43 -1.057 29.984 -3.356 1.00 0.00 H new ATOM 0 HD23 LEU A 43 0.574 30.044 -4.066 1.00 0.00 H new ATOM 688 N HIS A 44 0.426 29.168 1.142 1.00 0.00 N ATOM 689 CA HIS A 44 0.663 28.796 2.538 1.00 0.00 C ATOM 690 C HIS A 44 1.592 27.584 2.624 1.00 0.00 C ATOM 691 O HIS A 44 1.406 26.708 3.469 1.00 0.00 O ATOM 692 CB HIS A 44 -0.671 28.489 3.206 1.00 0.00 C ATOM 693 CG HIS A 44 -1.722 29.529 2.918 1.00 0.00 C ATOM 694 ND1 HIS A 44 -2.807 29.290 2.084 1.00 0.00 N ATOM 695 CD2 HIS A 44 -1.876 30.825 3.336 1.00 0.00 C ATOM 696 CE1 HIS A 44 -3.532 30.426 2.054 1.00 0.00 C ATOM 697 NE2 HIS A 44 -3.017 31.405 2.800 1.00 0.00 N ATOM 0 H HIS A 44 0.682 30.130 0.921 1.00 0.00 H new ATOM 0 HA HIS A 44 1.146 29.626 3.053 1.00 0.00 H new ATOM 0 HB2 HIS A 44 -1.027 27.516 2.866 1.00 0.00 H new ATOM 0 HB3 HIS A 44 -0.524 28.416 4.284 1.00 0.00 H new ATOM 0 HD2 HIS A 44 -1.193 31.333 4.001 1.00 0.00 H new ATOM 0 HE1 HIS A 44 -4.442 30.533 1.482 1.00 0.00 H new ATOM 0 HE2 HIS A 44 -3.375 32.350 2.942 1.00 0.00 H new ATOM 705 N TYR A 45 2.587 27.546 1.747 1.00 0.00 N ATOM 706 CA TYR A 45 3.560 26.460 1.703 1.00 0.00 C ATOM 707 C TYR A 45 4.282 26.343 3.042 1.00 0.00 C ATOM 708 O TYR A 45 5.111 27.184 3.384 1.00 0.00 O ATOM 709 CB TYR A 45 4.560 26.719 0.572 1.00 0.00 C ATOM 710 CG TYR A 45 4.241 25.945 -0.685 1.00 0.00 C ATOM 711 CD1 TYR A 45 2.902 25.758 -1.081 1.00 0.00 C ATOM 712 CD2 TYR A 45 5.278 25.391 -1.448 1.00 0.00 C ATOM 713 CE1 TYR A 45 2.611 25.016 -2.232 1.00 0.00 C ATOM 714 CE2 TYR A 45 4.980 24.654 -2.597 1.00 0.00 C ATOM 715 CZ TYR A 45 3.654 24.465 -2.984 1.00 0.00 C ATOM 716 OH TYR A 45 3.385 23.734 -4.087 1.00 0.00 O ATOM 0 H TYR A 45 2.743 28.269 1.044 1.00 0.00 H new ATOM 0 HA TYR A 45 3.044 25.519 1.513 1.00 0.00 H new ATOM 0 HB2 TYR A 45 4.573 27.785 0.343 1.00 0.00 H new ATOM 0 HB3 TYR A 45 5.561 26.454 0.912 1.00 0.00 H new ATOM 0 HD1 TYR A 45 2.101 26.187 -0.497 1.00 0.00 H new ATOM 0 HD2 TYR A 45 6.306 25.534 -1.148 1.00 0.00 H new ATOM 0 HE1 TYR A 45 1.586 24.870 -2.538 1.00 0.00 H new ATOM 0 HE2 TYR A 45 5.779 24.230 -3.187 1.00 0.00 H new ATOM 0 HH TYR A 45 2.415 23.659 -4.201 1.00 0.00 H new