USER MOD reduce.3.24.130724 H: found=0, std=0, add=155, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 152 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 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 1 MET N :NH3+ -156:sc= -2.07 (180deg=-3.34!) USER MOD Single : A 2 THR OG1 : rot 180:sc= 0 USER MOD Single : A 4 TYR OH : rot 180:sc= -0.0939 USER MOD Single : A 5 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 16 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 17 SER OG : rot -170:sc= -0.0107 USER MOD Single : A 18 HIS : no HD1:sc= -0.789 X(o=-0.79,f=-0.32) USER MOD ----------------------------------------------------------------- ATOM 1 N MET A 1 1.166 0.035 0.167 1.00 32.11 N ATOM 2 CA MET A 1 1.880 0.114 -1.102 1.00 24.43 C ATOM 3 C MET A 1 2.976 -0.946 -1.175 1.00 53.52 C ATOM 4 O MET A 1 4.139 -0.634 -1.436 1.00 34.55 O ATOM 5 CB MET A 1 2.488 1.506 -1.284 1.00 31.21 C ATOM 6 CG MET A 1 3.044 1.748 -2.677 1.00 44.45 C ATOM 7 SD MET A 1 4.384 2.956 -2.690 1.00 74.32 S ATOM 8 CE MET A 1 5.633 2.066 -3.615 1.00 20.43 C ATOM 0 H1 MET A 1 0.216 0.443 0.057 1.00 32.11 H new ATOM 0 H2 MET A 1 1.084 -0.960 0.458 1.00 32.11 H new ATOM 0 H3 MET A 1 1.689 0.565 0.893 1.00 32.11 H new ATOM 0 HA MET A 1 1.166 -0.070 -1.905 1.00 24.43 H new ATOM 0 HB2 MET A 1 1.727 2.257 -1.070 1.00 31.21 H new ATOM 0 HB3 MET A 1 3.286 1.643 -0.554 1.00 31.21 H new ATOM 0 HG2 MET A 1 3.406 0.806 -3.088 1.00 44.45 H new ATOM 0 HG3 MET A 1 2.242 2.094 -3.329 1.00 44.45 H new ATOM 0 HE1 MET A 1 6.526 2.684 -3.708 1.00 20.43 H new ATOM 0 HE2 MET A 1 5.884 1.143 -3.093 1.00 20.43 H new ATOM 0 HE3 MET A 1 5.251 1.829 -4.608 1.00 20.43 H new ATOM 18 N THR A 2 2.598 -2.199 -0.944 1.00 14.10 N ATOM 19 CA THR A 2 3.548 -3.303 -0.983 1.00 34.44 C ATOM 20 C THR A 2 3.189 -4.299 -2.080 1.00 44.32 C ATOM 21 O THR A 2 4.061 -4.974 -2.626 1.00 61.11 O ATOM 22 CB THR A 2 3.604 -4.043 0.367 1.00 20.42 C ATOM 23 OG1 THR A 2 4.690 -4.976 0.370 1.00 64.25 O ATOM 24 CG2 THR A 2 2.299 -4.777 0.637 1.00 12.44 C ATOM 0 H THR A 2 1.640 -2.474 -0.728 1.00 14.10 H new ATOM 0 HA THR A 2 4.526 -2.871 -1.194 1.00 34.44 H new ATOM 0 HB THR A 2 3.757 -3.305 1.154 1.00 20.42 H new ATOM 0 HG1 THR A 2 4.719 -5.441 1.232 1.00 64.25 H new ATOM 0 HG21 THR A 2 2.363 -5.292 1.596 1.00 12.44 H new ATOM 0 HG22 THR A 2 1.478 -4.061 0.664 1.00 12.44 H new ATOM 0 HG23 THR A 2 2.120 -5.505 -0.155 1.00 12.44 H new ATOM 32 N GLU A 3 1.901 -4.383 -2.399 1.00 25.32 N ATOM 33 CA GLU A 3 1.429 -5.297 -3.432 1.00 63.22 C ATOM 34 C GLU A 3 0.129 -4.793 -4.051 1.00 72.34 C ATOM 35 O GLU A 3 0.090 -4.422 -5.225 1.00 2.34 O ATOM 36 CB GLU A 3 1.221 -6.697 -2.850 1.00 41.11 C ATOM 37 CG GLU A 3 0.438 -7.626 -3.763 1.00 45.41 C ATOM 38 CD GLU A 3 1.138 -7.869 -5.086 1.00 42.12 C ATOM 39 OE1 GLU A 3 2.349 -8.175 -5.070 1.00 75.35 O ATOM 40 OE2 GLU A 3 0.474 -7.753 -6.138 1.00 3.12 O ATOM 0 H GLU A 3 1.167 -3.830 -1.957 1.00 25.32 H new ATOM 0 HA GLU A 3 2.188 -5.346 -4.213 1.00 63.22 H new ATOM 0 HB2 GLU A 3 2.194 -7.142 -2.640 1.00 41.11 H new ATOM 0 HB3 GLU A 3 0.698 -6.611 -1.898 1.00 41.11 H new ATOM 0 HG2 GLU A 3 0.282 -8.579 -3.258 1.00 45.41 H new ATOM 0 HG3 GLU A 3 -0.548 -7.200 -3.950 1.00 45.41 H new ATOM 47 N TYR A 4 -0.934 -4.785 -3.255 1.00 11.52 N ATOM 48 CA TYR A 4 -2.237 -4.330 -3.724 1.00 54.42 C ATOM 49 C TYR A 4 -2.597 -2.980 -3.110 1.00 33.44 C ATOM 50 O TYR A 4 -3.420 -2.239 -3.648 1.00 2.25 O ATOM 51 CB TYR A 4 -3.314 -5.361 -3.384 1.00 31.33 C ATOM 52 CG TYR A 4 -3.144 -5.985 -2.017 1.00 70.41 C ATOM 53 CD1 TYR A 4 -3.314 -5.233 -0.862 1.00 4.23 C ATOM 54 CD2 TYR A 4 -2.815 -7.329 -1.881 1.00 43.45 C ATOM 55 CE1 TYR A 4 -3.158 -5.799 0.389 1.00 54.12 C ATOM 56 CE2 TYR A 4 -2.659 -7.903 -0.635 1.00 21.50 C ATOM 57 CZ TYR A 4 -2.831 -7.134 0.497 1.00 73.50 C ATOM 58 OH TYR A 4 -2.677 -7.702 1.741 1.00 72.51 O ATOM 0 H TYR A 4 -0.919 -5.089 -2.281 1.00 11.52 H new ATOM 0 HA TYR A 4 -2.184 -4.214 -4.806 1.00 54.42 H new ATOM 0 HB2 TYR A 4 -4.292 -4.883 -3.437 1.00 31.33 H new ATOM 0 HB3 TYR A 4 -3.302 -6.148 -4.138 1.00 31.33 H new ATOM 0 HD1 TYR A 4 -3.573 -4.188 -0.943 1.00 4.23 H new ATOM 0 HD2 TYR A 4 -2.679 -7.934 -2.765 1.00 43.45 H new ATOM 0 HE1 TYR A 4 -3.291 -5.199 1.277 1.00 54.12 H new ATOM 0 HE2 TYR A 4 -2.404 -8.949 -0.547 1.00 21.50 H new ATOM 0 HH TYR A 4 -2.448 -8.650 1.642 1.00 72.51 H new ATOM 68 N LYS A 5 -1.974 -2.668 -1.978 1.00 74.23 N ATOM 69 CA LYS A 5 -2.225 -1.408 -1.289 1.00 34.23 C ATOM 70 C LYS A 5 -1.750 -0.225 -2.127 1.00 35.44 C ATOM 71 O LYS A 5 -2.104 0.923 -1.855 1.00 22.13 O ATOM 72 CB LYS A 5 -1.523 -1.398 0.071 1.00 61.41 C ATOM 73 CG LYS A 5 -2.235 -2.223 1.129 1.00 10.34 C ATOM 74 CD LYS A 5 -1.250 -2.863 2.094 1.00 54.35 C ATOM 75 CE LYS A 5 -1.850 -3.016 3.483 1.00 52.02 C ATOM 76 NZ LYS A 5 -1.864 -1.726 4.227 1.00 42.15 N ATOM 0 H LYS A 5 -1.292 -3.271 -1.519 1.00 74.23 H new ATOM 0 HA LYS A 5 -3.300 -1.314 -1.137 1.00 34.23 H new ATOM 0 HB2 LYS A 5 -0.508 -1.776 -0.051 1.00 61.41 H new ATOM 0 HB3 LYS A 5 -1.440 -0.369 0.420 1.00 61.41 H new ATOM 0 HG2 LYS A 5 -2.927 -1.588 1.682 1.00 10.34 H new ATOM 0 HG3 LYS A 5 -2.830 -2.999 0.647 1.00 10.34 H new ATOM 0 HD2 LYS A 5 -0.952 -3.841 1.716 1.00 54.35 H new ATOM 0 HD3 LYS A 5 -0.348 -2.254 2.151 1.00 54.35 H new ATOM 0 HE2 LYS A 5 -2.868 -3.398 3.399 1.00 52.02 H new ATOM 0 HE3 LYS A 5 -1.278 -3.754 4.046 1.00 52.02 H new ATOM 0 HZ1 LYS A 5 -2.280 -1.873 5.169 1.00 42.15 H new ATOM 0 HZ2 LYS A 5 -0.891 -1.374 4.330 1.00 42.15 H new ATOM 0 HZ3 LYS A 5 -2.431 -1.029 3.703 1.00 42.15 H new ATOM 90 N LEU A 6 -0.950 -0.513 -3.147 1.00 4.32 N ATOM 91 CA LEU A 6 -0.427 0.528 -4.026 1.00 74.41 C ATOM 92 C LEU A 6 -1.431 0.868 -5.123 1.00 60.53 C ATOM 93 O LEU A 6 -1.361 1.934 -5.735 1.00 31.15 O ATOM 94 CB LEU A 6 0.895 0.079 -4.650 1.00 62.01 C ATOM 95 CG LEU A 6 0.845 -1.205 -5.479 1.00 51.33 C ATOM 96 CD1 LEU A 6 0.899 -0.883 -6.965 1.00 22.13 C ATOM 97 CD2 LEU A 6 1.985 -2.135 -5.091 1.00 74.42 C ATOM 0 H LEU A 6 -0.649 -1.458 -3.386 1.00 4.32 H new ATOM 0 HA LEU A 6 -0.254 1.422 -3.427 1.00 74.41 H new ATOM 0 HB2 LEU A 6 1.265 0.884 -5.285 1.00 62.01 H new ATOM 0 HB3 LEU A 6 1.623 -0.057 -3.850 1.00 62.01 H new ATOM 0 HG LEU A 6 -0.097 -1.712 -5.272 1.00 51.33 H new ATOM 0 HD11 LEU A 6 0.862 -1.809 -7.539 1.00 22.13 H new ATOM 0 HD12 LEU A 6 0.048 -0.256 -7.233 1.00 22.13 H new ATOM 0 HD13 LEU A 6 1.825 -0.353 -7.189 1.00 22.13 H new ATOM 0 HD21 LEU A 6 1.934 -3.044 -5.691 1.00 74.42 H new ATOM 0 HD22 LEU A 6 2.938 -1.636 -5.268 1.00 74.42 H new ATOM 0 HD23 LEU A 6 1.901 -2.392 -4.035 1.00 74.42 H new ATOM 109 N VAL A 7 -2.366 -0.046 -5.367 1.00 1.43 N ATOM 110 CA VAL A 7 -3.386 0.159 -6.388 1.00 34.43 C ATOM 111 C VAL A 7 -4.759 0.368 -5.759 1.00 12.24 C ATOM 112 O VAL A 7 -5.411 1.387 -5.989 1.00 61.22 O ATOM 113 CB VAL A 7 -3.456 -1.035 -7.359 1.00 23.24 C ATOM 114 CG1 VAL A 7 -4.547 -0.818 -8.396 1.00 0.34 C ATOM 115 CG2 VAL A 7 -2.108 -1.255 -8.029 1.00 20.21 C ATOM 0 H VAL A 7 -2.438 -0.935 -4.872 1.00 1.43 H new ATOM 0 HA VAL A 7 -3.103 1.054 -6.943 1.00 34.43 H new ATOM 0 HB VAL A 7 -3.704 -1.930 -6.789 1.00 23.24 H new ATOM 0 HG11 VAL A 7 -4.581 -1.672 -9.073 1.00 0.34 H new ATOM 0 HG12 VAL A 7 -5.509 -0.714 -7.895 1.00 0.34 H new ATOM 0 HG13 VAL A 7 -4.334 0.087 -8.965 1.00 0.34 H new ATOM 0 HG21 VAL A 7 -2.175 -2.102 -8.712 1.00 20.21 H new ATOM 0 HG22 VAL A 7 -1.829 -0.361 -8.586 1.00 20.21 H new ATOM 0 HG23 VAL A 7 -1.353 -1.460 -7.270 1.00 20.21 H new ATOM 125 N VAL A 8 -5.193 -0.603 -4.961 1.00 53.04 N ATOM 126 CA VAL A 8 -6.489 -0.525 -4.297 1.00 4.34 C ATOM 127 C VAL A 8 -6.548 0.667 -3.348 1.00 31.14 C ATOM 128 O VAL A 8 -7.451 1.499 -3.434 1.00 52.03 O ATOM 129 CB VAL A 8 -6.793 -1.812 -3.507 1.00 2.41 C ATOM 130 CG1 VAL A 8 -8.154 -1.717 -2.836 1.00 34.15 C ATOM 131 CG2 VAL A 8 -6.723 -3.026 -4.421 1.00 1.14 C ATOM 0 H VAL A 8 -4.666 -1.453 -4.759 1.00 53.04 H new ATOM 0 HA VAL A 8 -7.239 -0.402 -5.078 1.00 4.34 H new ATOM 0 HB VAL A 8 -6.039 -1.928 -2.729 1.00 2.41 H new ATOM 0 HG11 VAL A 8 -8.352 -2.635 -2.283 1.00 34.15 H new ATOM 0 HG12 VAL A 8 -8.163 -0.870 -2.149 1.00 34.15 H new ATOM 0 HG13 VAL A 8 -8.925 -1.577 -3.594 1.00 34.15 H new ATOM 0 HG21 VAL A 8 -6.940 -3.927 -3.847 1.00 1.14 H new ATOM 0 HG22 VAL A 8 -7.455 -2.921 -5.222 1.00 1.14 H new ATOM 0 HG23 VAL A 8 -5.724 -3.101 -4.850 1.00 1.14 H new ATOM 141 N VAL A 9 -5.579 0.743 -2.441 1.00 41.50 N ATOM 142 CA VAL A 9 -5.519 1.835 -1.476 1.00 34.53 C ATOM 143 C VAL A 9 -4.746 3.023 -2.036 1.00 73.24 C ATOM 144 O VAL A 9 -4.969 4.165 -1.638 1.00 4.31 O ATOM 145 CB VAL A 9 -4.861 1.383 -0.158 1.00 51.24 C ATOM 146 CG1 VAL A 9 -4.992 2.466 0.902 1.00 23.43 C ATOM 147 CG2 VAL A 9 -5.474 0.077 0.323 1.00 74.11 C ATOM 0 H VAL A 9 -4.825 0.062 -2.354 1.00 41.50 H new ATOM 0 HA VAL A 9 -6.547 2.137 -1.276 1.00 34.53 H new ATOM 0 HB VAL A 9 -3.800 1.213 -0.341 1.00 51.24 H new ATOM 0 HG11 VAL A 9 -4.522 2.130 1.826 1.00 23.43 H new ATOM 0 HG12 VAL A 9 -4.501 3.376 0.555 1.00 23.43 H new ATOM 0 HG13 VAL A 9 -6.047 2.670 1.085 1.00 23.43 H new ATOM 0 HG21 VAL A 9 -4.997 -0.227 1.255 1.00 74.11 H new ATOM 0 HG22 VAL A 9 -6.542 0.216 0.490 1.00 74.11 H new ATOM 0 HG23 VAL A 9 -5.323 -0.695 -0.431 1.00 74.11 H new ATOM 157 N GLY A 10 -3.836 2.745 -2.965 1.00 72.01 N ATOM 158 CA GLY A 10 -3.044 3.801 -3.566 1.00 45.45 C ATOM 159 C GLY A 10 -3.873 4.724 -4.438 1.00 65.32 C ATOM 160 O GLY A 10 -3.463 5.847 -4.730 1.00 14.14 O ATOM 0 H GLY A 10 -3.634 1.807 -3.312 1.00 72.01 H new ATOM 0 HA2 GLY A 10 -2.564 4.383 -2.779 1.00 45.45 H new ATOM 0 HA3 GLY A 10 -2.248 3.358 -4.165 1.00 45.45 H new ATOM 164 N ALA A 11 -5.041 4.248 -4.857 1.00 23.11 N ATOM 165 CA ALA A 11 -5.929 5.038 -5.700 1.00 72.22 C ATOM 166 C ALA A 11 -6.893 5.867 -4.858 1.00 24.24 C ATOM 167 O ALA A 11 -7.199 7.010 -5.192 1.00 53.22 O ATOM 168 CB ALA A 11 -6.700 4.132 -6.649 1.00 31.32 C ATOM 0 H ALA A 11 -5.394 3.319 -4.626 1.00 23.11 H new ATOM 0 HA ALA A 11 -5.317 5.724 -6.286 1.00 72.22 H new ATOM 0 HB1 ALA A 11 -7.359 4.735 -7.273 1.00 31.32 H new ATOM 0 HB2 ALA A 11 -5.999 3.588 -7.282 1.00 31.32 H new ATOM 0 HB3 ALA A 11 -7.294 3.423 -6.073 1.00 31.32 H new ATOM 174 N GLY A 12 -7.368 5.282 -3.762 1.00 64.31 N ATOM 175 CA GLY A 12 -8.292 5.981 -2.889 1.00 53.11 C ATOM 176 C GLY A 12 -8.859 5.084 -1.807 1.00 20.13 C ATOM 177 O GLY A 12 -9.052 5.515 -0.671 1.00 5.32 O ATOM 0 H GLY A 12 -7.129 4.336 -3.464 1.00 64.31 H new ATOM 0 HA2 GLY A 12 -7.781 6.825 -2.426 1.00 53.11 H new ATOM 0 HA3 GLY A 12 -9.109 6.390 -3.483 1.00 53.11 H new ATOM 181 N GLY A 13 -9.129 3.831 -2.160 1.00 23.31 N ATOM 182 CA GLY A 13 -9.676 2.891 -1.199 1.00 70.31 C ATOM 183 C GLY A 13 -10.905 2.175 -1.724 1.00 21.03 C ATOM 184 O GLY A 13 -12.030 2.640 -1.538 1.00 63.22 O ATOM 0 H GLY A 13 -8.979 3.450 -3.094 1.00 23.31 H new ATOM 0 HA2 GLY A 13 -8.914 2.156 -0.940 1.00 70.31 H new ATOM 0 HA3 GLY A 13 -9.932 3.421 -0.282 1.00 70.31 H new ATOM 188 N VAL A 14 -10.691 1.040 -2.383 1.00 0.53 N ATOM 189 CA VAL A 14 -11.790 0.259 -2.937 1.00 12.23 C ATOM 190 C VAL A 14 -12.362 -0.698 -1.897 1.00 73.45 C ATOM 191 O VAL A 14 -13.572 -0.916 -1.838 1.00 24.13 O ATOM 192 CB VAL A 14 -11.340 -0.547 -4.169 1.00 72.42 C ATOM 193 CG1 VAL A 14 -12.533 -1.216 -4.835 1.00 33.44 C ATOM 194 CG2 VAL A 14 -10.604 0.350 -5.153 1.00 75.20 C ATOM 0 H VAL A 14 -9.766 0.641 -2.546 1.00 0.53 H new ATOM 0 HA VAL A 14 -12.562 0.967 -3.238 1.00 12.23 H new ATOM 0 HB VAL A 14 -10.653 -1.327 -3.840 1.00 72.42 H new ATOM 0 HG11 VAL A 14 -12.195 -1.781 -5.704 1.00 33.44 H new ATOM 0 HG12 VAL A 14 -13.013 -1.892 -4.127 1.00 33.44 H new ATOM 0 HG13 VAL A 14 -13.247 -0.455 -5.152 1.00 33.44 H new ATOM 0 HG21 VAL A 14 -10.293 -0.236 -6.018 1.00 75.20 H new ATOM 0 HG22 VAL A 14 -11.265 1.153 -5.478 1.00 75.20 H new ATOM 0 HG23 VAL A 14 -9.725 0.777 -4.669 1.00 75.20 H new ATOM 204 N GLY A 15 -11.483 -1.268 -1.079 1.00 34.45 N ATOM 205 CA GLY A 15 -11.920 -2.196 -0.052 1.00 22.35 C ATOM 206 C GLY A 15 -11.511 -3.625 -0.350 1.00 33.23 C ATOM 207 O GLY A 15 -12.141 -4.571 0.125 1.00 63.11 O ATOM 0 H GLY A 15 -10.477 -1.104 -1.109 1.00 34.45 H new ATOM 0 HA2 GLY A 15 -11.501 -1.894 0.908 1.00 22.35 H new ATOM 0 HA3 GLY A 15 -13.005 -2.144 0.043 1.00 22.35 H new ATOM 211 N LYS A 16 -10.455 -3.784 -1.140 1.00 30.32 N ATOM 212 CA LYS A 16 -9.962 -5.108 -1.502 1.00 53.11 C ATOM 213 C LYS A 16 -8.907 -5.586 -0.510 1.00 32.22 C ATOM 214 O LYS A 16 -8.989 -6.700 0.009 1.00 44.44 O ATOM 215 CB LYS A 16 -9.376 -5.087 -2.916 1.00 31.24 C ATOM 216 CG LYS A 16 -10.325 -4.524 -3.959 1.00 42.34 C ATOM 217 CD LYS A 16 -11.642 -5.280 -3.981 1.00 75.14 C ATOM 218 CE LYS A 16 -11.437 -6.747 -4.328 1.00 55.21 C ATOM 219 NZ LYS A 16 -12.709 -7.402 -4.741 1.00 34.34 N ATOM 0 H LYS A 16 -9.923 -3.012 -1.542 1.00 30.32 H new ATOM 0 HA LYS A 16 -10.802 -5.802 -1.473 1.00 53.11 H new ATOM 0 HB2 LYS A 16 -8.461 -4.495 -2.912 1.00 31.24 H new ATOM 0 HB3 LYS A 16 -9.098 -6.102 -3.200 1.00 31.24 H new ATOM 0 HG2 LYS A 16 -10.513 -3.471 -3.751 1.00 42.34 H new ATOM 0 HG3 LYS A 16 -9.858 -4.576 -4.943 1.00 42.34 H new ATOM 0 HD2 LYS A 16 -12.125 -5.199 -3.007 1.00 75.14 H new ATOM 0 HD3 LYS A 16 -12.313 -4.823 -4.709 1.00 75.14 H new ATOM 0 HE2 LYS A 16 -10.707 -6.831 -5.133 1.00 55.21 H new ATOM 0 HE3 LYS A 16 -11.023 -7.270 -3.466 1.00 55.21 H new ATOM 0 HZ1 LYS A 16 -12.527 -8.400 -4.969 1.00 34.34 H new ATOM 0 HZ2 LYS A 16 -13.398 -7.344 -3.964 1.00 34.34 H new ATOM 0 HZ3 LYS A 16 -13.092 -6.920 -5.579 1.00 34.34 H new ATOM 233 N SER A 17 -7.919 -4.737 -0.249 1.00 5.10 N ATOM 234 CA SER A 17 -6.846 -5.074 0.680 1.00 71.22 C ATOM 235 C SER A 17 -7.413 -5.545 2.016 1.00 3.50 C ATOM 236 O SER A 17 -6.805 -6.361 2.708 1.00 25.44 O ATOM 237 CB SER A 17 -5.932 -3.867 0.897 1.00 13.41 C ATOM 238 OG SER A 17 -5.170 -4.011 2.083 1.00 14.51 O ATOM 0 H SER A 17 -7.839 -3.810 -0.668 1.00 5.10 H new ATOM 0 HA SER A 17 -6.264 -5.887 0.245 1.00 71.22 H new ATOM 0 HB2 SER A 17 -5.264 -3.755 0.043 1.00 13.41 H new ATOM 0 HB3 SER A 17 -6.532 -2.959 0.954 1.00 13.41 H new ATOM 0 HG SER A 17 -4.715 -3.167 2.284 1.00 14.51 H new ATOM 244 N HIS A 18 -8.582 -5.023 2.372 1.00 11.44 N ATOM 245 CA HIS A 18 -9.233 -5.389 3.626 1.00 44.44 C ATOM 246 C HIS A 18 -9.398 -6.902 3.730 1.00 11.31 C ATOM 247 O HIS A 18 -9.421 -7.460 4.827 1.00 2.21 O ATOM 248 CB HIS A 18 -10.596 -4.706 3.735 1.00 13.02 C ATOM 249 CG HIS A 18 -10.521 -3.210 3.713 1.00 61.32 C ATOM 250 ND1 HIS A 18 -9.359 -2.511 3.964 1.00 71.41 N ATOM 251 CD2 HIS A 18 -11.472 -2.280 3.465 1.00 10.44 C ATOM 252 CE1 HIS A 18 -9.599 -1.216 3.874 1.00 51.53 C ATOM 253 NE2 HIS A 18 -10.874 -1.048 3.572 1.00 50.04 N ATOM 0 H HIS A 18 -9.098 -4.346 1.811 1.00 11.44 H new ATOM 0 HA HIS A 18 -8.601 -5.053 4.448 1.00 44.44 H new ATOM 0 HB2 HIS A 18 -11.228 -5.042 2.913 1.00 13.02 H new ATOM 0 HB3 HIS A 18 -11.079 -5.024 4.659 1.00 13.02 H new ATOM 0 HD2 HIS A 18 -12.508 -2.471 3.227 1.00 10.44 H new ATOM 0 HE1 HIS A 18 -8.876 -0.428 4.022 1.00 51.53 H new ATOM 0 HE2 HIS A 18 -11.339 -0.150 3.440 1.00 50.04 H new ATOM 261 N VAL A 19 -9.514 -7.560 2.581 1.00 30.32 N ATOM 262 CA VAL A 19 -9.677 -9.009 2.543 1.00 12.34 C ATOM 263 C VAL A 19 -8.399 -9.717 2.977 1.00 63.23 C ATOM 264 O VAL A 19 -8.417 -10.556 3.878 1.00 41.24 O ATOM 265 CB VAL A 19 -10.067 -9.493 1.134 1.00 11.12 C ATOM 266 CG1 VAL A 19 -10.218 -11.006 1.112 1.00 30.32 C ATOM 267 CG2 VAL A 19 -11.348 -8.814 0.674 1.00 73.34 C ATOM 0 H VAL A 19 -9.498 -7.113 1.664 1.00 30.32 H new ATOM 0 HA VAL A 19 -10.479 -9.256 3.238 1.00 12.34 H new ATOM 0 HB VAL A 19 -9.270 -9.222 0.442 1.00 11.12 H new ATOM 0 HG11 VAL A 19 -10.494 -11.330 0.108 1.00 30.32 H new ATOM 0 HG12 VAL A 19 -9.274 -11.470 1.396 1.00 30.32 H new ATOM 0 HG13 VAL A 19 -10.995 -11.304 1.816 1.00 30.32 H new ATOM 0 HG21 VAL A 19 -11.609 -9.167 -0.323 1.00 73.34 H new ATOM 0 HG22 VAL A 19 -12.155 -9.053 1.366 1.00 73.34 H new ATOM 0 HG23 VAL A 19 -11.199 -7.735 0.649 1.00 73.34 H new ATOM 277 N TRP A 20 -7.291 -9.374 2.330 1.00 62.11 N ATOM 278 CA TRP A 20 -6.002 -9.977 2.649 1.00 62.40 C ATOM 279 C TRP A 20 -5.436 -9.400 3.942 1.00 64.14 C ATOM 280 O TRP A 20 -5.869 -8.344 4.404 1.00 24.51 O ATOM 281 CB TRP A 20 -5.014 -9.757 1.502 1.00 54.02 C ATOM 282 CG TRP A 20 -5.439 -10.406 0.219 1.00 15.43 C ATOM 283 CD1 TRP A 20 -6.254 -9.872 -0.739 1.00 5.14 C ATOM 284 CD2 TRP A 20 -5.073 -11.710 -0.244 1.00 34.03 C ATOM 285 NE1 TRP A 20 -6.416 -10.766 -1.769 1.00 63.03 N ATOM 286 CE2 TRP A 20 -5.701 -11.901 -1.490 1.00 52.12 C ATOM 287 CE3 TRP A 20 -4.275 -12.734 0.272 1.00 61.30 C ATOM 288 CZ2 TRP A 20 -5.555 -13.074 -2.225 1.00 61.50 C ATOM 289 CZ3 TRP A 20 -4.131 -13.899 -0.458 1.00 50.53 C ATOM 290 CH2 TRP A 20 -4.768 -14.061 -1.696 1.00 45.21 C ATOM 0 H TRP A 20 -7.259 -8.682 1.582 1.00 62.11 H new ATOM 0 HA TRP A 20 -6.154 -11.047 2.787 1.00 62.40 H new ATOM 0 HB2 TRP A 20 -4.893 -8.686 1.337 1.00 54.02 H new ATOM 0 HB3 TRP A 20 -4.038 -10.147 1.792 1.00 54.02 H new ATOM 0 HD1 TRP A 20 -6.704 -8.891 -0.693 1.00 5.14 H new ATOM 0 HE1 TRP A 20 -6.978 -10.610 -2.606 1.00 63.03 H new ATOM 0 HE3 TRP A 20 -3.779 -12.617 1.224 1.00 61.30 H new ATOM 0 HZ2 TRP A 20 -6.045 -13.201 -3.179 1.00 61.50 H new ATOM 0 HZ3 TRP A 20 -3.517 -14.698 -0.068 1.00 50.53 H new ATOM 0 HH2 TRP A 20 -4.635 -14.983 -2.243 1.00 45.21 H new TER 301 TRP A 20