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+ -160:sc= -2.06 (180deg=-3.44!) USER MOD Single : A 2 THR OG1 : rot 180:sc= 0 USER MOD Single : A 4 TYR OH : rot 180:sc= -0.624 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 88:sc= 1.1 USER MOD Single : A 18 HIS : no HD1:sc= 0 X(o=0,f=-0.097) USER MOD ----------------------------------------------------------------- ATOM 1 N MET A 1 1.133 0.042 0.358 1.00 44.14 N ATOM 2 CA MET A 1 1.969 0.140 -0.834 1.00 34.51 C ATOM 3 C MET A 1 3.100 -0.883 -0.790 1.00 73.00 C ATOM 4 O MET A 1 4.274 -0.530 -0.901 1.00 25.51 O ATOM 5 CB MET A 1 2.546 1.550 -0.964 1.00 53.43 C ATOM 6 CG MET A 1 3.216 1.811 -2.303 1.00 42.33 C ATOM 7 SD MET A 1 4.387 3.181 -2.239 1.00 24.35 S ATOM 8 CE MET A 1 3.442 4.473 -3.040 1.00 54.32 C ATOM 0 H1 MET A 1 0.209 0.480 0.171 1.00 44.14 H new ATOM 0 H2 MET A 1 0.998 -0.959 0.606 1.00 44.14 H new ATOM 0 H3 MET A 1 1.596 0.535 1.148 1.00 44.14 H new ATOM 0 HA MET A 1 1.346 -0.071 -1.703 1.00 34.51 H new ATOM 0 HB2 MET A 1 1.746 2.276 -0.820 1.00 53.43 H new ATOM 0 HB3 MET A 1 3.271 1.712 -0.166 1.00 53.43 H new ATOM 0 HG2 MET A 1 3.735 0.909 -2.627 1.00 42.33 H new ATOM 0 HG3 MET A 1 2.453 2.025 -3.051 1.00 42.33 H new ATOM 0 HE1 MET A 1 4.034 5.387 -3.077 1.00 54.32 H new ATOM 0 HE2 MET A 1 3.189 4.163 -4.054 1.00 54.32 H new ATOM 0 HE3 MET A 1 2.526 4.656 -2.478 1.00 54.32 H new ATOM 18 N THR A 2 2.738 -2.152 -0.627 1.00 65.11 N ATOM 19 CA THR A 2 3.723 -3.225 -0.567 1.00 73.21 C ATOM 20 C THR A 2 3.517 -4.224 -1.700 1.00 34.31 C ATOM 21 O THR A 2 4.467 -4.850 -2.167 1.00 62.43 O ATOM 22 CB THR A 2 3.658 -3.972 0.779 1.00 44.23 C ATOM 23 OG1 THR A 2 4.773 -4.862 0.899 1.00 63.44 O ATOM 24 CG2 THR A 2 2.361 -4.756 0.901 1.00 72.31 C ATOM 0 H THR A 2 1.771 -2.462 -0.534 1.00 65.11 H new ATOM 0 HA THR A 2 4.704 -2.760 -0.670 1.00 73.21 H new ATOM 0 HB THR A 2 3.694 -3.235 1.581 1.00 44.23 H new ATOM 0 HG1 THR A 2 4.726 -5.332 1.758 1.00 63.44 H new ATOM 0 HG21 THR A 2 2.338 -5.275 1.859 1.00 72.31 H new ATOM 0 HG22 THR A 2 1.515 -4.072 0.839 1.00 72.31 H new ATOM 0 HG23 THR A 2 2.299 -5.484 0.093 1.00 72.31 H new ATOM 32 N GLU A 3 2.269 -4.368 -2.137 1.00 3.42 N ATOM 33 CA GLU A 3 1.940 -5.292 -3.216 1.00 0.33 C ATOM 34 C GLU A 3 0.696 -4.829 -3.968 1.00 13.31 C ATOM 35 O GLU A 3 0.764 -4.478 -5.146 1.00 72.53 O ATOM 36 CB GLU A 3 1.719 -6.700 -2.661 1.00 21.52 C ATOM 37 CG GLU A 3 1.068 -7.650 -3.652 1.00 54.12 C ATOM 38 CD GLU A 3 1.092 -9.091 -3.182 1.00 31.31 C ATOM 39 OE1 GLU A 3 0.976 -9.318 -1.959 1.00 42.31 O ATOM 40 OE2 GLU A 3 1.227 -9.992 -4.036 1.00 32.43 O ATOM 0 H GLU A 3 1.470 -3.857 -1.761 1.00 3.42 H new ATOM 0 HA GLU A 3 2.778 -5.311 -3.912 1.00 0.33 H new ATOM 0 HB2 GLU A 3 2.678 -7.114 -2.351 1.00 21.52 H new ATOM 0 HB3 GLU A 3 1.096 -6.636 -1.769 1.00 21.52 H new ATOM 0 HG2 GLU A 3 0.035 -7.343 -3.819 1.00 54.12 H new ATOM 0 HG3 GLU A 3 1.581 -7.576 -4.611 1.00 54.12 H new ATOM 47 N TYR A 4 -0.440 -4.830 -3.279 1.00 23.44 N ATOM 48 CA TYR A 4 -1.700 -4.414 -3.881 1.00 54.32 C ATOM 49 C TYR A 4 -2.179 -3.093 -3.286 1.00 5.11 C ATOM 50 O TYR A 4 -2.959 -2.367 -3.901 1.00 54.24 O ATOM 51 CB TYR A 4 -2.767 -5.492 -3.681 1.00 4.03 C ATOM 52 CG TYR A 4 -2.718 -6.146 -2.318 1.00 64.14 C ATOM 53 CD1 TYR A 4 -3.043 -5.433 -1.171 1.00 62.02 C ATOM 54 CD2 TYR A 4 -2.347 -7.478 -2.179 1.00 20.03 C ATOM 55 CE1 TYR A 4 -2.999 -6.027 0.075 1.00 5.44 C ATOM 56 CE2 TYR A 4 -2.301 -8.080 -0.936 1.00 74.22 C ATOM 57 CZ TYR A 4 -2.628 -7.350 0.188 1.00 65.33 C ATOM 58 OH TYR A 4 -2.584 -7.946 1.428 1.00 44.44 O ATOM 0 H TYR A 4 -0.513 -5.115 -2.302 1.00 23.44 H new ATOM 0 HA TYR A 4 -1.532 -4.272 -4.949 1.00 54.32 H new ATOM 0 HB2 TYR A 4 -3.752 -5.048 -3.827 1.00 4.03 H new ATOM 0 HB3 TYR A 4 -2.646 -6.258 -4.447 1.00 4.03 H new ATOM 0 HD1 TYR A 4 -3.335 -4.397 -1.255 1.00 62.02 H new ATOM 0 HD2 TYR A 4 -2.090 -8.052 -3.057 1.00 20.03 H new ATOM 0 HE1 TYR A 4 -3.254 -5.458 0.957 1.00 5.44 H new ATOM 0 HE2 TYR A 4 -2.011 -9.116 -0.845 1.00 74.22 H new ATOM 0 HH TYR A 4 -2.305 -8.881 1.332 1.00 44.44 H new ATOM 68 N LYS A 5 -1.703 -2.787 -2.083 1.00 73.23 N ATOM 69 CA LYS A 5 -2.079 -1.554 -1.403 1.00 4.43 C ATOM 70 C LYS A 5 -1.630 -0.334 -2.201 1.00 5.44 C ATOM 71 O LYS A 5 -2.112 0.778 -1.979 1.00 4.04 O ATOM 72 CB LYS A 5 -1.466 -1.513 -0.001 1.00 64.40 C ATOM 73 CG LYS A 5 -2.173 -2.413 0.998 1.00 65.00 C ATOM 74 CD LYS A 5 -1.204 -2.973 2.026 1.00 33.15 C ATOM 75 CE LYS A 5 -0.960 -1.986 3.157 1.00 2.14 C ATOM 76 NZ LYS A 5 -0.376 -2.649 4.356 1.00 34.23 N ATOM 0 H LYS A 5 -1.056 -3.377 -1.560 1.00 73.23 H new ATOM 0 HA LYS A 5 -3.166 -1.532 -1.319 1.00 4.43 H new ATOM 0 HB2 LYS A 5 -0.418 -1.806 -0.063 1.00 64.40 H new ATOM 0 HB3 LYS A 5 -1.489 -0.487 0.367 1.00 64.40 H new ATOM 0 HG2 LYS A 5 -2.957 -1.851 1.504 1.00 65.00 H new ATOM 0 HG3 LYS A 5 -2.659 -3.233 0.470 1.00 65.00 H new ATOM 0 HD2 LYS A 5 -1.601 -3.903 2.433 1.00 33.15 H new ATOM 0 HD3 LYS A 5 -0.258 -3.215 1.542 1.00 33.15 H new ATOM 0 HE2 LYS A 5 -0.288 -1.199 2.814 1.00 2.14 H new ATOM 0 HE3 LYS A 5 -1.900 -1.506 3.429 1.00 2.14 H new ATOM 0 HZ1 LYS A 5 -0.225 -1.943 5.104 1.00 34.23 H new ATOM 0 HZ2 LYS A 5 -1.028 -3.383 4.699 1.00 34.23 H new ATOM 0 HZ3 LYS A 5 0.533 -3.085 4.103 1.00 34.23 H new ATOM 90 N LEU A 6 -0.705 -0.548 -3.130 1.00 74.14 N ATOM 91 CA LEU A 6 -0.192 0.534 -3.963 1.00 52.31 C ATOM 92 C LEU A 6 -1.127 0.809 -5.136 1.00 55.03 C ATOM 93 O LEU A 6 -1.022 1.840 -5.800 1.00 44.50 O ATOM 94 CB LEU A 6 1.205 0.188 -4.480 1.00 60.23 C ATOM 95 CG LEU A 6 1.305 -1.058 -5.362 1.00 12.24 C ATOM 96 CD1 LEU A 6 1.360 -0.669 -6.831 1.00 25.02 C ATOM 97 CD2 LEU A 6 2.524 -1.885 -4.980 1.00 51.33 C ATOM 0 H LEU A 6 -0.295 -1.461 -3.325 1.00 74.14 H new ATOM 0 HA LEU A 6 -0.133 1.434 -3.351 1.00 52.31 H new ATOM 0 HB2 LEU A 6 1.583 1.040 -5.045 1.00 60.23 H new ATOM 0 HB3 LEU A 6 1.865 0.056 -3.623 1.00 60.23 H new ATOM 0 HG LEU A 6 0.414 -1.666 -5.202 1.00 12.24 H new ATOM 0 HD11 LEU A 6 1.431 -1.568 -7.443 1.00 25.02 H new ATOM 0 HD12 LEU A 6 0.456 -0.120 -7.096 1.00 25.02 H new ATOM 0 HD13 LEU A 6 2.232 -0.040 -7.008 1.00 25.02 H new ATOM 0 HD21 LEU A 6 2.579 -2.767 -5.618 1.00 51.33 H new ATOM 0 HD22 LEU A 6 3.425 -1.286 -5.110 1.00 51.33 H new ATOM 0 HD23 LEU A 6 2.442 -2.195 -3.938 1.00 51.33 H new ATOM 109 N VAL A 7 -2.045 -0.120 -5.385 1.00 61.23 N ATOM 110 CA VAL A 7 -3.002 0.023 -6.476 1.00 44.12 C ATOM 111 C VAL A 7 -4.424 0.160 -5.945 1.00 51.23 C ATOM 112 O VAL A 7 -5.118 1.132 -6.243 1.00 14.33 O ATOM 113 CB VAL A 7 -2.938 -1.177 -7.439 1.00 74.24 C ATOM 114 CG1 VAL A 7 -3.967 -1.026 -8.550 1.00 3.31 C ATOM 115 CG2 VAL A 7 -1.538 -1.325 -8.015 1.00 1.31 C ATOM 0 H VAL A 7 -2.146 -0.980 -4.846 1.00 61.23 H new ATOM 0 HA VAL A 7 -2.731 0.929 -7.018 1.00 44.12 H new ATOM 0 HB VAL A 7 -3.173 -2.082 -6.879 1.00 74.24 H new ATOM 0 HG11 VAL A 7 -3.907 -1.883 -9.221 1.00 3.31 H new ATOM 0 HG12 VAL A 7 -4.966 -0.974 -8.116 1.00 3.31 H new ATOM 0 HG13 VAL A 7 -3.766 -0.113 -9.110 1.00 3.31 H new ATOM 0 HG21 VAL A 7 -1.512 -2.178 -8.693 1.00 1.31 H new ATOM 0 HG22 VAL A 7 -1.271 -0.420 -8.560 1.00 1.31 H new ATOM 0 HG23 VAL A 7 -0.826 -1.484 -7.205 1.00 1.31 H new ATOM 125 N VAL A 8 -4.853 -0.820 -5.156 1.00 65.24 N ATOM 126 CA VAL A 8 -6.192 -0.809 -4.582 1.00 14.33 C ATOM 127 C VAL A 8 -6.357 0.340 -3.593 1.00 44.22 C ATOM 128 O VAL A 8 -7.229 1.193 -3.756 1.00 12.45 O ATOM 129 CB VAL A 8 -6.508 -2.136 -3.866 1.00 43.13 C ATOM 130 CG1 VAL A 8 -7.910 -2.106 -3.278 1.00 51.41 C ATOM 131 CG2 VAL A 8 -6.347 -3.308 -4.823 1.00 51.41 C ATOM 0 H VAL A 8 -4.291 -1.632 -4.900 1.00 65.24 H new ATOM 0 HA VAL A 8 -6.889 -0.676 -5.410 1.00 14.33 H new ATOM 0 HB VAL A 8 -5.800 -2.264 -3.047 1.00 43.13 H new ATOM 0 HG11 VAL A 8 -8.115 -3.052 -2.777 1.00 51.41 H new ATOM 0 HG12 VAL A 8 -7.986 -1.290 -2.559 1.00 51.41 H new ATOM 0 HG13 VAL A 8 -8.636 -1.954 -4.076 1.00 51.41 H new ATOM 0 HG21 VAL A 8 -6.574 -4.238 -4.301 1.00 51.41 H new ATOM 0 HG22 VAL A 8 -7.030 -3.188 -5.664 1.00 51.41 H new ATOM 0 HG23 VAL A 8 -5.321 -3.339 -5.191 1.00 51.41 H new ATOM 141 N VAL A 9 -5.511 0.357 -2.568 1.00 31.34 N ATOM 142 CA VAL A 9 -5.561 1.402 -1.552 1.00 41.15 C ATOM 143 C VAL A 9 -4.901 2.683 -2.050 1.00 55.43 C ATOM 144 O VAL A 9 -5.232 3.779 -1.600 1.00 4.52 O ATOM 145 CB VAL A 9 -4.869 0.954 -0.251 1.00 55.11 C ATOM 146 CG1 VAL A 9 -5.110 1.967 0.858 1.00 51.33 C ATOM 147 CG2 VAL A 9 -5.356 -0.427 0.162 1.00 12.43 C ATOM 0 H VAL A 9 -4.783 -0.341 -2.419 1.00 31.34 H new ATOM 0 HA VAL A 9 -6.614 1.594 -1.347 1.00 41.15 H new ATOM 0 HB VAL A 9 -3.796 0.897 -0.431 1.00 55.11 H new ATOM 0 HG11 VAL A 9 -4.614 1.634 1.769 1.00 51.33 H new ATOM 0 HG12 VAL A 9 -4.709 2.936 0.560 1.00 51.33 H new ATOM 0 HG13 VAL A 9 -6.181 2.059 1.041 1.00 51.33 H new ATOM 0 HG21 VAL A 9 -4.857 -0.728 1.083 1.00 12.43 H new ATOM 0 HG22 VAL A 9 -6.433 -0.399 0.325 1.00 12.43 H new ATOM 0 HG23 VAL A 9 -5.127 -1.144 -0.626 1.00 12.43 H new ATOM 157 N GLY A 10 -3.966 2.537 -2.984 1.00 54.13 N ATOM 158 CA GLY A 10 -3.275 3.691 -3.529 1.00 30.01 C ATOM 159 C GLY A 10 -4.209 4.635 -4.259 1.00 13.41 C ATOM 160 O GLY A 10 -3.883 5.803 -4.468 1.00 12.53 O ATOM 0 H GLY A 10 -3.675 1.640 -3.373 1.00 54.13 H new ATOM 0 HA2 GLY A 10 -2.779 4.229 -2.721 1.00 30.01 H new ATOM 0 HA3 GLY A 10 -2.496 3.354 -4.213 1.00 30.01 H new ATOM 164 N ALA A 11 -5.374 4.128 -4.650 1.00 0.43 N ATOM 165 CA ALA A 11 -6.358 4.935 -5.360 1.00 53.13 C ATOM 166 C ALA A 11 -7.207 5.747 -4.388 1.00 52.54 C ATOM 167 O ALA A 11 -7.480 6.924 -4.621 1.00 41.30 O ATOM 168 CB ALA A 11 -7.244 4.048 -6.223 1.00 44.13 C ATOM 0 H ALA A 11 -5.659 3.162 -4.487 1.00 0.43 H new ATOM 0 HA ALA A 11 -5.823 5.633 -6.004 1.00 53.13 H new ATOM 0 HB1 ALA A 11 -7.974 4.664 -6.748 1.00 44.13 H new ATOM 0 HB2 ALA A 11 -6.629 3.516 -6.949 1.00 44.13 H new ATOM 0 HB3 ALA A 11 -7.764 3.328 -5.591 1.00 44.13 H new ATOM 174 N GLY A 12 -7.623 5.111 -3.298 1.00 34.41 N ATOM 175 CA GLY A 12 -8.438 5.790 -2.307 1.00 70.15 C ATOM 176 C GLY A 12 -9.060 4.831 -1.312 1.00 11.01 C ATOM 177 O GLY A 12 -9.274 5.181 -0.152 1.00 42.41 O ATOM 0 H GLY A 12 -7.410 4.137 -3.083 1.00 34.41 H new ATOM 0 HA2 GLY A 12 -7.825 6.516 -1.773 1.00 70.15 H new ATOM 0 HA3 GLY A 12 -9.227 6.348 -2.811 1.00 70.15 H new ATOM 181 N GLY A 13 -9.353 3.616 -1.766 1.00 53.21 N ATOM 182 CA GLY A 13 -9.954 2.623 -0.894 1.00 44.25 C ATOM 183 C GLY A 13 -11.186 1.985 -1.505 1.00 1.45 C ATOM 184 O GLY A 13 -12.303 2.464 -1.309 1.00 32.34 O ATOM 0 H GLY A 13 -9.185 3.302 -2.722 1.00 53.21 H new ATOM 0 HA2 GLY A 13 -9.220 1.848 -0.671 1.00 44.25 H new ATOM 0 HA3 GLY A 13 -10.223 3.091 0.053 1.00 44.25 H new ATOM 188 N VAL A 14 -10.983 0.902 -2.248 1.00 53.43 N ATOM 189 CA VAL A 14 -12.087 0.198 -2.890 1.00 1.11 C ATOM 190 C VAL A 14 -12.716 -0.818 -1.943 1.00 5.44 C ATOM 191 O VAL A 14 -13.934 -0.981 -1.911 1.00 34.21 O ATOM 192 CB VAL A 14 -11.623 -0.526 -4.168 1.00 33.44 C ATOM 193 CG1 VAL A 14 -12.815 -1.101 -4.918 1.00 21.51 C ATOM 194 CG2 VAL A 14 -10.828 0.418 -5.057 1.00 15.25 C ATOM 0 H VAL A 14 -10.065 0.493 -2.420 1.00 53.43 H new ATOM 0 HA VAL A 14 -12.830 0.950 -3.157 1.00 1.11 H new ATOM 0 HB VAL A 14 -10.972 -1.352 -3.881 1.00 33.44 H new ATOM 0 HG11 VAL A 14 -12.468 -1.609 -5.818 1.00 21.51 H new ATOM 0 HG12 VAL A 14 -13.338 -1.812 -4.279 1.00 21.51 H new ATOM 0 HG13 VAL A 14 -13.494 -0.295 -5.195 1.00 21.51 H new ATOM 0 HG21 VAL A 14 -10.508 -0.111 -5.955 1.00 15.25 H new ATOM 0 HG22 VAL A 14 -11.453 1.266 -5.338 1.00 15.25 H new ATOM 0 HG23 VAL A 14 -9.952 0.776 -4.516 1.00 15.25 H new ATOM 204 N GLY A 15 -11.874 -1.498 -1.170 1.00 60.43 N ATOM 205 CA GLY A 15 -12.366 -2.490 -0.232 1.00 24.04 C ATOM 206 C GLY A 15 -11.986 -3.903 -0.629 1.00 3.33 C ATOM 207 O GLY A 15 -12.596 -4.870 -0.172 1.00 41.31 O ATOM 0 H GLY A 15 -10.861 -1.380 -1.177 1.00 60.43 H new ATOM 0 HA2 GLY A 15 -11.969 -2.276 0.760 1.00 24.04 H new ATOM 0 HA3 GLY A 15 -13.451 -2.414 -0.164 1.00 24.04 H new ATOM 211 N LYS A 16 -10.976 -4.024 -1.483 1.00 64.03 N ATOM 212 CA LYS A 16 -10.514 -5.328 -1.943 1.00 74.53 C ATOM 213 C LYS A 16 -9.274 -5.769 -1.173 1.00 63.53 C ATOM 214 O LYS A 16 -9.284 -6.798 -0.497 1.00 15.44 O ATOM 215 CB LYS A 16 -10.209 -5.285 -3.442 1.00 44.22 C ATOM 216 CG LYS A 16 -11.285 -4.596 -4.263 1.00 34.22 C ATOM 217 CD LYS A 16 -12.586 -5.381 -4.246 1.00 54.13 C ATOM 218 CE LYS A 16 -13.554 -4.834 -3.208 1.00 22.34 C ATOM 219 NZ LYS A 16 -14.973 -5.014 -3.622 1.00 63.51 N ATOM 0 H LYS A 16 -10.461 -3.234 -1.871 1.00 64.03 H new ATOM 0 HA LYS A 16 -11.309 -6.052 -1.761 1.00 74.53 H new ATOM 0 HB2 LYS A 16 -9.261 -4.770 -3.596 1.00 44.22 H new ATOM 0 HB3 LYS A 16 -10.082 -6.304 -3.808 1.00 44.22 H new ATOM 0 HG2 LYS A 16 -11.458 -3.594 -3.870 1.00 34.22 H new ATOM 0 HG3 LYS A 16 -10.942 -4.481 -5.291 1.00 34.22 H new ATOM 0 HD2 LYS A 16 -13.048 -5.342 -5.232 1.00 54.13 H new ATOM 0 HD3 LYS A 16 -12.377 -6.429 -4.033 1.00 54.13 H new ATOM 0 HE2 LYS A 16 -13.387 -5.337 -2.256 1.00 22.34 H new ATOM 0 HE3 LYS A 16 -13.354 -3.774 -3.048 1.00 22.34 H new ATOM 0 HZ1 LYS A 16 -15.600 -4.628 -2.888 1.00 63.51 H new ATOM 0 HZ2 LYS A 16 -15.139 -4.513 -4.518 1.00 63.51 H new ATOM 0 HZ3 LYS A 16 -15.172 -6.027 -3.750 1.00 63.51 H new ATOM 233 N SER A 17 -8.206 -4.985 -1.280 1.00 53.51 N ATOM 234 CA SER A 17 -6.957 -5.296 -0.595 1.00 50.25 C ATOM 235 C SER A 17 -7.199 -5.545 0.890 1.00 12.22 C ATOM 236 O SER A 17 -6.480 -6.314 1.528 1.00 63.31 O ATOM 237 CB SER A 17 -5.954 -4.155 -0.776 1.00 40.21 C ATOM 238 OG SER A 17 -5.099 -4.045 0.348 1.00 25.03 O ATOM 0 H SER A 17 -8.181 -4.129 -1.835 1.00 53.51 H new ATOM 0 HA SER A 17 -6.546 -6.205 -1.035 1.00 50.25 H new ATOM 0 HB2 SER A 17 -5.360 -4.328 -1.673 1.00 40.21 H new ATOM 0 HB3 SER A 17 -6.489 -3.217 -0.923 1.00 40.21 H new ATOM 0 HG SER A 17 -4.323 -4.631 0.227 1.00 25.03 H new ATOM 244 N HIS A 18 -8.218 -4.888 1.436 1.00 41.35 N ATOM 245 CA HIS A 18 -8.557 -5.037 2.846 1.00 23.34 C ATOM 246 C HIS A 18 -8.704 -6.510 3.216 1.00 30.15 C ATOM 247 O HIS A 18 -8.443 -6.904 4.353 1.00 34.23 O ATOM 248 CB HIS A 18 -9.851 -4.288 3.164 1.00 2.31 C ATOM 249 CG HIS A 18 -9.662 -2.812 3.335 1.00 44.22 C ATOM 250 ND1 HIS A 18 -9.134 -2.002 2.351 1.00 0.02 N ATOM 251 CD2 HIS A 18 -9.935 -1.999 4.382 1.00 24.55 C ATOM 252 CE1 HIS A 18 -9.089 -0.756 2.787 1.00 10.22 C ATOM 253 NE2 HIS A 18 -9.570 -0.727 4.017 1.00 24.02 N ATOM 0 H HIS A 18 -8.823 -4.247 0.923 1.00 41.35 H new ATOM 0 HA HIS A 18 -7.746 -4.611 3.436 1.00 23.34 H new ATOM 0 HB2 HIS A 18 -10.569 -4.464 2.363 1.00 2.31 H new ATOM 0 HB3 HIS A 18 -10.284 -4.699 4.076 1.00 2.31 H new ATOM 0 HD2 HIS A 18 -10.361 -2.296 5.329 1.00 24.55 H new ATOM 0 HE1 HIS A 18 -8.721 0.095 2.232 1.00 10.22 H new ATOM 0 HE2 HIS A 18 -9.656 0.105 4.601 1.00 24.02 H new ATOM 261 N VAL A 19 -9.124 -7.319 2.249 1.00 33.32 N ATOM 262 CA VAL A 19 -9.306 -8.748 2.473 1.00 31.52 C ATOM 263 C VAL A 19 -8.012 -9.399 2.948 1.00 62.43 C ATOM 264 O VAL A 19 -8.007 -10.162 3.914 1.00 62.10 O ATOM 265 CB VAL A 19 -9.787 -9.460 1.195 1.00 71.23 C ATOM 266 CG1 VAL A 19 -9.951 -10.952 1.443 1.00 3.12 C ATOM 267 CG2 VAL A 19 -11.089 -8.847 0.702 1.00 34.41 C ATOM 0 H VAL A 19 -9.345 -7.009 1.303 1.00 33.32 H new ATOM 0 HA VAL A 19 -10.067 -8.853 3.246 1.00 31.52 H new ATOM 0 HB VAL A 19 -9.032 -9.326 0.420 1.00 71.23 H new ATOM 0 HG11 VAL A 19 -10.291 -11.438 0.528 1.00 3.12 H new ATOM 0 HG12 VAL A 19 -8.994 -11.378 1.745 1.00 3.12 H new ATOM 0 HG13 VAL A 19 -10.685 -11.111 2.233 1.00 3.12 H new ATOM 0 HG21 VAL A 19 -11.414 -9.362 -0.202 1.00 34.41 H new ATOM 0 HG22 VAL A 19 -11.853 -8.948 1.472 1.00 34.41 H new ATOM 0 HG23 VAL A 19 -10.933 -7.791 0.482 1.00 34.41 H new ATOM 277 N TRP A 20 -6.916 -9.093 2.262 1.00 14.14 N ATOM 278 CA TRP A 20 -5.614 -9.648 2.614 1.00 34.24 C ATOM 279 C TRP A 20 -4.825 -8.676 3.484 1.00 41.33 C ATOM 280 O TRP A 20 -5.193 -7.509 3.619 1.00 1.42 O ATOM 281 CB TRP A 20 -4.821 -9.982 1.350 1.00 5.42 C ATOM 282 CG TRP A 20 -5.594 -10.801 0.362 1.00 21.41 C ATOM 283 CD1 TRP A 20 -6.347 -10.336 -0.678 1.00 12.14 C ATOM 284 CD2 TRP A 20 -5.691 -12.229 0.323 1.00 63.33 C ATOM 285 NE1 TRP A 20 -6.907 -11.389 -1.361 1.00 45.40 N ATOM 286 CE2 TRP A 20 -6.518 -12.561 -0.768 1.00 15.31 C ATOM 287 CE3 TRP A 20 -5.157 -13.260 1.101 1.00 72.12 C ATOM 288 CZ2 TRP A 20 -6.824 -13.879 -1.096 1.00 53.33 C ATOM 289 CZ3 TRP A 20 -5.462 -14.568 0.774 1.00 50.42 C ATOM 290 CH2 TRP A 20 -6.289 -14.868 -0.317 1.00 45.12 C ATOM 0 H TRP A 20 -6.903 -8.464 1.459 1.00 14.14 H new ATOM 0 HA TRP A 20 -5.778 -10.563 3.183 1.00 34.24 H new ATOM 0 HB2 TRP A 20 -4.504 -9.055 0.873 1.00 5.42 H new ATOM 0 HB3 TRP A 20 -3.916 -10.522 1.630 1.00 5.42 H new ATOM 0 HD1 TRP A 20 -6.483 -9.294 -0.927 1.00 12.14 H new ATOM 0 HE1 TRP A 20 -7.514 -11.311 -2.177 1.00 45.40 H new ATOM 0 HE3 TRP A 20 -4.517 -13.039 1.943 1.00 72.12 H new ATOM 0 HZ2 TRP A 20 -7.461 -14.112 -1.936 1.00 53.33 H new ATOM 0 HZ3 TRP A 20 -5.056 -15.372 1.369 1.00 50.42 H new ATOM 0 HH2 TRP A 20 -6.508 -15.900 -0.547 1.00 45.12 H new