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+ -161:sc= -2.11 (180deg=-3.37!) USER MOD Single : A 2 THR OG1 : rot 180:sc= 0 USER MOD Single : A 4 TYR OH : rot 30:sc= -0.735 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= -0.188 USER MOD Single : A 18 HIS : no HD1:sc= 0 X(o=0,f=-0.038) USER MOD ----------------------------------------------------------------- ATOM 1 N MET A 1 1.309 0.006 0.083 1.00 74.30 N ATOM 2 CA MET A 1 2.136 0.071 -1.116 1.00 74.14 C ATOM 3 C MET A 1 3.187 -1.034 -1.112 1.00 45.32 C ATOM 4 O MET A 1 4.377 -0.773 -1.294 1.00 64.51 O ATOM 5 CB MET A 1 2.815 1.438 -1.220 1.00 30.24 C ATOM 6 CG MET A 1 3.006 1.915 -2.650 1.00 53.21 C ATOM 7 SD MET A 1 3.651 3.596 -2.741 1.00 51.40 S ATOM 8 CE MET A 1 5.378 3.278 -3.092 1.00 61.34 C ATOM 0 H1 MET A 1 0.425 0.531 -0.076 1.00 74.30 H new ATOM 0 H2 MET A 1 1.088 -0.987 0.299 1.00 74.30 H new ATOM 0 H3 MET A 1 1.823 0.428 0.883 1.00 74.30 H new ATOM 0 HA MET A 1 1.489 -0.071 -1.982 1.00 74.14 H new ATOM 0 HB2 MET A 1 2.220 2.172 -0.677 1.00 30.24 H new ATOM 0 HB3 MET A 1 3.787 1.390 -0.729 1.00 30.24 H new ATOM 0 HG2 MET A 1 3.688 1.240 -3.166 1.00 53.21 H new ATOM 0 HG3 MET A 1 2.052 1.867 -3.175 1.00 53.21 H new ATOM 0 HE1 MET A 1 5.912 4.224 -3.177 1.00 61.34 H new ATOM 0 HE2 MET A 1 5.811 2.688 -2.284 1.00 61.34 H new ATOM 0 HE3 MET A 1 5.463 2.727 -4.029 1.00 61.34 H new ATOM 18 N THR A 2 2.742 -2.269 -0.903 1.00 52.32 N ATOM 19 CA THR A 2 3.645 -3.412 -0.874 1.00 34.42 C ATOM 20 C THR A 2 3.304 -4.410 -1.975 1.00 45.22 C ATOM 21 O THR A 2 4.182 -5.102 -2.490 1.00 51.34 O ATOM 22 CB THR A 2 3.596 -4.132 0.487 1.00 10.34 C ATOM 23 OG1 THR A 2 4.644 -5.104 0.565 1.00 23.05 O ATOM 24 CG2 THR A 2 2.251 -4.811 0.693 1.00 74.55 C ATOM 0 H THR A 2 1.761 -2.503 -0.751 1.00 52.32 H new ATOM 0 HA THR A 2 4.651 -3.024 -1.037 1.00 34.42 H new ATOM 0 HB THR A 2 3.732 -3.388 1.271 1.00 10.34 H new ATOM 0 HG1 THR A 2 4.607 -5.556 1.434 1.00 23.05 H new ATOM 0 HG21 THR A 2 2.241 -5.312 1.661 1.00 74.55 H new ATOM 0 HG22 THR A 2 1.458 -4.064 0.663 1.00 74.55 H new ATOM 0 HG23 THR A 2 2.089 -5.544 -0.097 1.00 74.55 H new ATOM 32 N GLU A 3 2.026 -4.478 -2.332 1.00 15.43 N ATOM 33 CA GLU A 3 1.571 -5.392 -3.373 1.00 11.41 C ATOM 34 C GLU A 3 0.308 -4.863 -4.048 1.00 4.13 C ATOM 35 O GLU A 3 0.325 -4.505 -5.226 1.00 14.23 O ATOM 36 CB GLU A 3 1.305 -6.779 -2.784 1.00 50.23 C ATOM 37 CG GLU A 3 0.547 -7.703 -3.722 1.00 54.23 C ATOM 38 CD GLU A 3 0.376 -9.098 -3.154 1.00 72.44 C ATOM 39 OE1 GLU A 3 1.179 -9.485 -2.280 1.00 4.21 O ATOM 40 OE2 GLU A 3 -0.561 -9.804 -3.584 1.00 45.12 O ATOM 0 H GLU A 3 1.287 -3.911 -1.916 1.00 15.43 H new ATOM 0 HA GLU A 3 2.358 -5.468 -4.123 1.00 11.41 H new ATOM 0 HB2 GLU A 3 2.256 -7.242 -2.522 1.00 50.23 H new ATOM 0 HB3 GLU A 3 0.739 -6.669 -1.859 1.00 50.23 H new ATOM 0 HG2 GLU A 3 -0.434 -7.277 -3.931 1.00 54.23 H new ATOM 0 HG3 GLU A 3 1.077 -7.764 -4.673 1.00 54.23 H new ATOM 47 N TYR A 4 -0.784 -4.818 -3.293 1.00 43.41 N ATOM 48 CA TYR A 4 -2.056 -4.336 -3.818 1.00 1.11 C ATOM 49 C TYR A 4 -2.425 -2.990 -3.202 1.00 44.41 C ATOM 50 O TYR A 4 -3.208 -2.227 -3.769 1.00 63.20 O ATOM 51 CB TYR A 4 -3.163 -5.355 -3.544 1.00 13.00 C ATOM 52 CG TYR A 4 -3.068 -6.001 -2.180 1.00 65.44 C ATOM 53 CD1 TYR A 4 -3.281 -5.263 -1.023 1.00 73.11 C ATOM 54 CD2 TYR A 4 -2.764 -7.351 -2.050 1.00 31.13 C ATOM 55 CE1 TYR A 4 -3.194 -5.849 0.225 1.00 60.54 C ATOM 56 CE2 TYR A 4 -2.676 -7.946 -0.806 1.00 72.31 C ATOM 57 CZ TYR A 4 -2.891 -7.191 0.328 1.00 75.21 C ATOM 58 OH TYR A 4 -2.805 -7.779 1.569 1.00 70.40 O ATOM 0 H TYR A 4 -0.814 -5.109 -2.316 1.00 43.41 H new ATOM 0 HA TYR A 4 -1.949 -4.205 -4.895 1.00 1.11 H new ATOM 0 HB2 TYR A 4 -4.130 -4.861 -3.636 1.00 13.00 H new ATOM 0 HB3 TYR A 4 -3.127 -6.132 -4.308 1.00 13.00 H new ATOM 0 HD1 TYR A 4 -3.519 -4.212 -1.100 1.00 73.11 H new ATOM 0 HD2 TYR A 4 -2.594 -7.945 -2.936 1.00 31.13 H new ATOM 0 HE1 TYR A 4 -3.362 -5.260 1.115 1.00 60.54 H new ATOM 0 HE2 TYR A 4 -2.440 -8.997 -0.722 1.00 72.31 H new ATOM 0 HH TYR A 4 -3.407 -7.320 2.191 1.00 70.40 H new ATOM 68 N LYS A 5 -1.854 -2.703 -2.037 1.00 64.30 N ATOM 69 CA LYS A 5 -2.119 -1.449 -1.342 1.00 45.04 C ATOM 70 C LYS A 5 -1.693 -0.256 -2.192 1.00 53.14 C ATOM 71 O LYS A 5 -2.127 0.873 -1.958 1.00 32.23 O ATOM 72 CB LYS A 5 -1.384 -1.420 0.000 1.00 64.34 C ATOM 73 CG LYS A 5 -2.126 -2.137 1.115 1.00 45.52 C ATOM 74 CD LYS A 5 -1.166 -2.825 2.070 1.00 22.35 C ATOM 75 CE LYS A 5 -0.360 -1.816 2.874 1.00 22.53 C ATOM 76 NZ LYS A 5 -1.058 -1.423 4.130 1.00 45.04 N ATOM 0 H LYS A 5 -1.204 -3.323 -1.554 1.00 64.30 H new ATOM 0 HA LYS A 5 -3.192 -1.382 -1.163 1.00 45.04 H new ATOM 0 HB2 LYS A 5 -0.402 -1.876 -0.123 1.00 64.34 H new ATOM 0 HB3 LYS A 5 -1.220 -0.383 0.292 1.00 64.34 H new ATOM 0 HG2 LYS A 5 -2.738 -1.422 1.665 1.00 45.52 H new ATOM 0 HG3 LYS A 5 -2.805 -2.874 0.686 1.00 45.52 H new ATOM 0 HD2 LYS A 5 -1.725 -3.469 2.749 1.00 22.35 H new ATOM 0 HD3 LYS A 5 -0.489 -3.467 1.507 1.00 22.35 H new ATOM 0 HE2 LYS A 5 0.614 -2.240 3.117 1.00 22.53 H new ATOM 0 HE3 LYS A 5 -0.179 -0.929 2.267 1.00 22.53 H new ATOM 0 HZ1 LYS A 5 -0.477 -0.735 4.649 1.00 45.04 H new ATOM 0 HZ2 LYS A 5 -1.977 -0.995 3.897 1.00 45.04 H new ATOM 0 HZ3 LYS A 5 -1.209 -2.265 4.722 1.00 45.04 H new ATOM 90 N LEU A 6 -0.844 -0.513 -3.181 1.00 1.40 N ATOM 91 CA LEU A 6 -0.361 0.540 -4.068 1.00 11.53 C ATOM 92 C LEU A 6 -1.395 0.865 -5.141 1.00 12.32 C ATOM 93 O LEU A 6 -1.322 1.906 -5.794 1.00 44.12 O ATOM 94 CB LEU A 6 0.955 0.119 -4.723 1.00 4.02 C ATOM 95 CG LEU A 6 0.945 -1.229 -5.444 1.00 33.30 C ATOM 96 CD1 LEU A 6 1.086 -1.033 -6.945 1.00 54.34 C ATOM 97 CD2 LEU A 6 2.055 -2.126 -4.915 1.00 51.32 C ATOM 0 H LEU A 6 -0.476 -1.441 -3.389 1.00 1.40 H new ATOM 0 HA LEU A 6 -0.192 1.435 -3.470 1.00 11.53 H new ATOM 0 HB2 LEU A 6 1.244 0.889 -5.438 1.00 4.02 H new ATOM 0 HB3 LEU A 6 1.728 0.092 -3.955 1.00 4.02 H new ATOM 0 HG LEU A 6 -0.011 -1.715 -5.250 1.00 33.30 H new ATOM 0 HD11 LEU A 6 1.077 -2.004 -7.441 1.00 54.34 H new ATOM 0 HD12 LEU A 6 0.256 -0.430 -7.313 1.00 54.34 H new ATOM 0 HD13 LEU A 6 2.026 -0.525 -7.159 1.00 54.34 H new ATOM 0 HD21 LEU A 6 2.032 -3.081 -5.440 1.00 51.32 H new ATOM 0 HD22 LEU A 6 3.020 -1.645 -5.078 1.00 51.32 H new ATOM 0 HD23 LEU A 6 1.909 -2.295 -3.848 1.00 51.32 H new ATOM 109 N VAL A 7 -2.360 -0.032 -5.316 1.00 54.21 N ATOM 110 CA VAL A 7 -3.412 0.161 -6.308 1.00 31.45 C ATOM 111 C VAL A 7 -4.771 0.336 -5.640 1.00 34.52 C ATOM 112 O VAL A 7 -5.436 1.356 -5.818 1.00 0.41 O ATOM 113 CB VAL A 7 -3.483 -1.025 -7.288 1.00 62.01 C ATOM 114 CG1 VAL A 7 -4.613 -0.826 -8.287 1.00 3.33 C ATOM 115 CG2 VAL A 7 -2.153 -1.204 -8.004 1.00 44.42 C ATOM 0 H VAL A 7 -2.435 -0.899 -4.784 1.00 54.21 H new ATOM 0 HA VAL A 7 -3.163 1.066 -6.862 1.00 31.45 H new ATOM 0 HB VAL A 7 -3.689 -1.932 -6.719 1.00 62.01 H new ATOM 0 HG11 VAL A 7 -4.647 -1.674 -8.971 1.00 3.33 H new ATOM 0 HG12 VAL A 7 -5.561 -0.751 -7.754 1.00 3.33 H new ATOM 0 HG13 VAL A 7 -4.441 0.090 -8.853 1.00 3.33 H new ATOM 0 HG21 VAL A 7 -2.221 -2.046 -8.693 1.00 44.42 H new ATOM 0 HG22 VAL A 7 -1.915 -0.298 -8.561 1.00 44.42 H new ATOM 0 HG23 VAL A 7 -1.369 -1.396 -7.272 1.00 44.42 H new ATOM 125 N VAL A 8 -5.180 -0.668 -4.869 1.00 44.23 N ATOM 126 CA VAL A 8 -6.460 -0.625 -4.173 1.00 3.14 C ATOM 127 C VAL A 8 -6.525 0.560 -3.216 1.00 12.21 C ATOM 128 O VAL A 8 -7.466 1.354 -3.257 1.00 24.34 O ATOM 129 CB VAL A 8 -6.713 -1.923 -3.383 1.00 3.21 C ATOM 130 CG1 VAL A 8 -8.079 -1.884 -2.715 1.00 4.24 C ATOM 131 CG2 VAL A 8 -6.591 -3.134 -4.296 1.00 1.34 C ATOM 0 H VAL A 8 -4.643 -1.521 -4.711 1.00 44.23 H new ATOM 0 HA VAL A 8 -7.232 -0.516 -4.935 1.00 3.14 H new ATOM 0 HB VAL A 8 -5.956 -2.007 -2.603 1.00 3.21 H new ATOM 0 HG11 VAL A 8 -8.240 -2.809 -2.162 1.00 4.24 H new ATOM 0 HG12 VAL A 8 -8.124 -1.038 -2.029 1.00 4.24 H new ATOM 0 HG13 VAL A 8 -8.853 -1.777 -3.475 1.00 4.24 H new ATOM 0 HG21 VAL A 8 -6.773 -4.042 -3.722 1.00 1.34 H new ATOM 0 HG22 VAL A 8 -7.324 -3.060 -5.099 1.00 1.34 H new ATOM 0 HG23 VAL A 8 -5.588 -3.169 -4.722 1.00 1.34 H new ATOM 141 N VAL A 9 -5.519 0.675 -2.355 1.00 31.14 N ATOM 142 CA VAL A 9 -5.461 1.764 -1.388 1.00 1.54 C ATOM 143 C VAL A 9 -4.745 2.978 -1.970 1.00 14.32 C ATOM 144 O VAL A 9 -4.969 4.109 -1.540 1.00 51.11 O ATOM 145 CB VAL A 9 -4.744 1.330 -0.095 1.00 43.45 C ATOM 146 CG1 VAL A 9 -4.884 2.399 0.978 1.00 32.21 C ATOM 147 CG2 VAL A 9 -5.288 -0.003 0.393 1.00 34.24 C ATOM 0 H VAL A 9 -4.733 0.027 -2.308 1.00 31.14 H new ATOM 0 HA VAL A 9 -6.491 2.032 -1.151 1.00 1.54 H new ATOM 0 HB VAL A 9 -3.683 1.205 -0.312 1.00 43.45 H new ATOM 0 HG11 VAL A 9 -4.371 2.075 1.884 1.00 32.21 H new ATOM 0 HG12 VAL A 9 -4.441 3.330 0.624 1.00 32.21 H new ATOM 0 HG13 VAL A 9 -5.940 2.559 1.196 1.00 32.21 H new ATOM 0 HG21 VAL A 9 -4.771 -0.295 1.307 1.00 34.24 H new ATOM 0 HG22 VAL A 9 -6.355 0.091 0.594 1.00 34.24 H new ATOM 0 HG23 VAL A 9 -5.129 -0.763 -0.372 1.00 34.24 H new ATOM 157 N GLY A 10 -3.883 2.735 -2.952 1.00 42.32 N ATOM 158 CA GLY A 10 -3.147 3.818 -3.578 1.00 53.43 C ATOM 159 C GLY A 10 -4.038 4.718 -4.412 1.00 41.10 C ATOM 160 O GLY A 10 -3.673 5.853 -4.717 1.00 72.04 O ATOM 0 H GLY A 10 -3.681 1.808 -3.325 1.00 42.32 H new ATOM 0 HA2 GLY A 10 -2.655 4.412 -2.808 1.00 53.43 H new ATOM 0 HA3 GLY A 10 -2.362 3.402 -4.210 1.00 53.43 H new ATOM 164 N ALA A 11 -5.209 4.210 -4.783 1.00 2.04 N ATOM 165 CA ALA A 11 -6.154 4.976 -5.586 1.00 21.32 C ATOM 166 C ALA A 11 -7.166 5.698 -4.703 1.00 22.02 C ATOM 167 O ALA A 11 -7.350 6.909 -4.816 1.00 2.14 O ATOM 168 CB ALA A 11 -6.868 4.064 -6.573 1.00 23.13 C ATOM 0 H ALA A 11 -5.526 3.271 -4.540 1.00 2.04 H new ATOM 0 HA ALA A 11 -5.594 5.728 -6.142 1.00 21.32 H new ATOM 0 HB1 ALA A 11 -7.571 4.649 -7.166 1.00 23.13 H new ATOM 0 HB2 ALA A 11 -6.136 3.598 -7.233 1.00 23.13 H new ATOM 0 HB3 ALA A 11 -7.409 3.291 -6.028 1.00 23.13 H new ATOM 174 N GLY A 12 -7.821 4.946 -3.824 1.00 22.35 N ATOM 175 CA GLY A 12 -8.807 5.532 -2.935 1.00 21.13 C ATOM 176 C GLY A 12 -9.472 4.500 -2.045 1.00 43.22 C ATOM 177 O GLY A 12 -10.647 4.629 -1.705 1.00 21.41 O ATOM 0 H GLY A 12 -7.686 3.941 -3.712 1.00 22.35 H new ATOM 0 HA2 GLY A 12 -8.327 6.288 -2.313 1.00 21.13 H new ATOM 0 HA3 GLY A 12 -9.568 6.041 -3.527 1.00 21.13 H new ATOM 181 N GLY A 13 -8.718 3.472 -1.668 1.00 63.23 N ATOM 182 CA GLY A 13 -9.259 2.428 -0.818 1.00 23.31 C ATOM 183 C GLY A 13 -10.502 1.789 -1.404 1.00 60.51 C ATOM 184 O GLY A 13 -11.605 1.972 -0.889 1.00 50.33 O ATOM 0 H GLY A 13 -7.742 3.344 -1.936 1.00 63.23 H new ATOM 0 HA2 GLY A 13 -8.500 1.662 -0.661 1.00 23.31 H new ATOM 0 HA3 GLY A 13 -9.496 2.847 0.160 1.00 23.31 H new ATOM 188 N VAL A 14 -10.325 1.036 -2.486 1.00 0.33 N ATOM 189 CA VAL A 14 -11.442 0.368 -3.143 1.00 44.13 C ATOM 190 C VAL A 14 -12.196 -0.529 -2.169 1.00 31.32 C ATOM 191 O VAL A 14 -13.417 -0.659 -2.246 1.00 30.11 O ATOM 192 CB VAL A 14 -10.964 -0.478 -4.339 1.00 14.33 C ATOM 193 CG1 VAL A 14 -12.150 -1.096 -5.063 1.00 35.22 C ATOM 194 CG2 VAL A 14 -10.130 0.367 -5.290 1.00 13.44 C ATOM 0 H VAL A 14 -9.419 0.874 -2.925 1.00 0.33 H new ATOM 0 HA VAL A 14 -12.111 1.149 -3.504 1.00 44.13 H new ATOM 0 HB VAL A 14 -10.337 -1.286 -3.963 1.00 14.33 H new ATOM 0 HG11 VAL A 14 -11.793 -1.690 -5.905 1.00 35.22 H new ATOM 0 HG12 VAL A 14 -12.703 -1.736 -4.375 1.00 35.22 H new ATOM 0 HG13 VAL A 14 -12.805 -0.305 -5.429 1.00 35.22 H new ATOM 0 HG21 VAL A 14 -9.801 -0.247 -6.129 1.00 13.44 H new ATOM 0 HG22 VAL A 14 -10.731 1.197 -5.662 1.00 13.44 H new ATOM 0 HG23 VAL A 14 -9.260 0.757 -4.762 1.00 13.44 H new ATOM 204 N GLY A 15 -11.460 -1.147 -1.250 1.00 64.42 N ATOM 205 CA GLY A 15 -12.076 -2.025 -0.273 1.00 31.03 C ATOM 206 C GLY A 15 -11.775 -3.487 -0.535 1.00 32.30 C ATOM 207 O GLY A 15 -12.463 -4.372 -0.026 1.00 34.14 O ATOM 0 H GLY A 15 -10.448 -1.055 -1.165 1.00 64.42 H new ATOM 0 HA2 GLY A 15 -11.724 -1.758 0.724 1.00 31.03 H new ATOM 0 HA3 GLY A 15 -13.155 -1.872 -0.282 1.00 31.03 H new ATOM 211 N LYS A 16 -10.745 -3.744 -1.334 1.00 3.43 N ATOM 212 CA LYS A 16 -10.353 -5.109 -1.664 1.00 52.42 C ATOM 213 C LYS A 16 -9.244 -5.596 -0.737 1.00 73.32 C ATOM 214 O LYS A 16 -9.317 -6.698 -0.193 1.00 11.12 O ATOM 215 CB LYS A 16 -9.888 -5.189 -3.120 1.00 23.32 C ATOM 216 CG LYS A 16 -10.875 -4.593 -4.108 1.00 41.30 C ATOM 217 CD LYS A 16 -12.244 -5.240 -3.988 1.00 73.20 C ATOM 218 CE LYS A 16 -12.181 -6.734 -4.266 1.00 62.25 C ATOM 219 NZ LYS A 16 -13.518 -7.378 -4.147 1.00 32.02 N ATOM 0 H LYS A 16 -10.166 -3.024 -1.766 1.00 3.43 H new ATOM 0 HA LYS A 16 -11.222 -5.753 -1.530 1.00 52.42 H new ATOM 0 HB2 LYS A 16 -8.933 -4.672 -3.216 1.00 23.32 H new ATOM 0 HB3 LYS A 16 -9.713 -6.233 -3.380 1.00 23.32 H new ATOM 0 HG2 LYS A 16 -10.962 -3.520 -3.934 1.00 41.30 H new ATOM 0 HG3 LYS A 16 -10.498 -4.722 -5.123 1.00 41.30 H new ATOM 0 HD2 LYS A 16 -12.641 -5.072 -2.987 1.00 73.20 H new ATOM 0 HD3 LYS A 16 -12.933 -4.767 -4.688 1.00 73.20 H new ATOM 0 HE2 LYS A 16 -11.786 -6.900 -5.268 1.00 62.25 H new ATOM 0 HE3 LYS A 16 -11.488 -7.204 -3.568 1.00 62.25 H new ATOM 0 HZ1 LYS A 16 -13.432 -8.396 -4.344 1.00 32.02 H new ATOM 0 HZ2 LYS A 16 -13.884 -7.242 -3.183 1.00 32.02 H new ATOM 0 HZ3 LYS A 16 -14.173 -6.947 -4.831 1.00 32.02 H new ATOM 233 N SER A 17 -8.219 -4.768 -0.561 1.00 75.31 N ATOM 234 CA SER A 17 -7.094 -5.117 0.299 1.00 54.34 C ATOM 235 C SER A 17 -7.579 -5.551 1.678 1.00 32.53 C ATOM 236 O SER A 17 -6.941 -6.367 2.345 1.00 42.30 O ATOM 237 CB SER A 17 -6.140 -3.928 0.432 1.00 71.30 C ATOM 238 OG SER A 17 -5.288 -4.082 1.554 1.00 15.52 O ATOM 0 H SER A 17 -8.144 -3.851 -1.002 1.00 75.31 H new ATOM 0 HA SER A 17 -6.563 -5.951 -0.159 1.00 54.34 H new ATOM 0 HB2 SER A 17 -5.541 -3.835 -0.474 1.00 71.30 H new ATOM 0 HB3 SER A 17 -6.714 -3.006 0.531 1.00 71.30 H new ATOM 0 HG SER A 17 -4.800 -3.247 1.712 1.00 15.52 H new ATOM 244 N HIS A 18 -8.713 -5.001 2.101 1.00 70.12 N ATOM 245 CA HIS A 18 -9.285 -5.332 3.401 1.00 12.31 C ATOM 246 C HIS A 18 -9.424 -6.842 3.565 1.00 30.24 C ATOM 247 O HIS A 18 -9.364 -7.364 4.679 1.00 64.02 O ATOM 248 CB HIS A 18 -10.649 -4.661 3.567 1.00 74.42 C ATOM 249 CG HIS A 18 -10.564 -3.213 3.937 1.00 40.31 C ATOM 250 ND1 HIS A 18 -9.979 -2.262 3.127 1.00 73.21 N ATOM 251 CD2 HIS A 18 -10.995 -2.553 5.038 1.00 71.25 C ATOM 252 CE1 HIS A 18 -10.053 -1.081 3.714 1.00 22.10 C ATOM 253 NE2 HIS A 18 -10.665 -1.230 4.875 1.00 73.13 N ATOM 0 H HIS A 18 -9.254 -4.324 1.562 1.00 70.12 H new ATOM 0 HA HIS A 18 -8.610 -4.962 4.173 1.00 12.31 H new ATOM 0 HB2 HIS A 18 -11.208 -4.757 2.636 1.00 74.42 H new ATOM 0 HB3 HIS A 18 -11.214 -5.191 4.334 1.00 74.42 H new ATOM 0 HD2 HIS A 18 -11.504 -2.986 5.886 1.00 71.25 H new ATOM 0 HE1 HIS A 18 -9.677 -0.151 3.313 1.00 22.10 H new ATOM 0 HE2 HIS A 18 -10.861 -0.484 5.542 1.00 73.13 H new ATOM 261 N VAL A 19 -9.611 -7.539 2.449 1.00 32.42 N ATOM 262 CA VAL A 19 -9.758 -8.990 2.469 1.00 13.24 C ATOM 263 C VAL A 19 -8.440 -9.671 2.817 1.00 24.22 C ATOM 264 O VAL A 19 -8.404 -10.606 3.618 1.00 55.24 O ATOM 265 CB VAL A 19 -10.257 -9.522 1.113 1.00 64.42 C ATOM 266 CG1 VAL A 19 -10.468 -11.027 1.175 1.00 73.41 C ATOM 267 CG2 VAL A 19 -11.537 -8.812 0.700 1.00 61.22 C ATOM 0 H VAL A 19 -9.664 -7.123 1.519 1.00 32.42 H new ATOM 0 HA VAL A 19 -10.497 -9.223 3.236 1.00 13.24 H new ATOM 0 HB VAL A 19 -9.496 -9.317 0.360 1.00 64.42 H new ATOM 0 HG11 VAL A 19 -10.821 -11.385 0.208 1.00 73.41 H new ATOM 0 HG12 VAL A 19 -9.526 -11.517 1.422 1.00 73.41 H new ATOM 0 HG13 VAL A 19 -11.209 -11.259 1.940 1.00 73.41 H new ATOM 0 HG21 VAL A 19 -11.875 -9.201 -0.261 1.00 61.22 H new ATOM 0 HG22 VAL A 19 -12.307 -8.983 1.452 1.00 61.22 H new ATOM 0 HG23 VAL A 19 -11.348 -7.742 0.612 1.00 61.22 H new ATOM 277 N TRP A 20 -7.357 -9.197 2.211 1.00 14.20 N ATOM 278 CA TRP A 20 -6.035 -9.760 2.457 1.00 22.41 C ATOM 279 C TRP A 20 -5.418 -9.170 3.720 1.00 10.03 C ATOM 280 O TRP A 20 -5.308 -9.845 4.744 1.00 61.31 O ATOM 281 CB TRP A 20 -5.118 -9.505 1.260 1.00 52.13 C ATOM 282 CG TRP A 20 -5.511 -10.275 0.036 1.00 74.24 C ATOM 283 CD1 TRP A 20 -6.383 -9.878 -0.938 1.00 2.20 C ATOM 284 CD2 TRP A 20 -5.049 -11.576 -0.344 1.00 4.21 C ATOM 285 NE1 TRP A 20 -6.490 -10.853 -1.900 1.00 23.21 N ATOM 286 CE2 TRP A 20 -5.681 -11.905 -1.559 1.00 45.42 C ATOM 287 CE3 TRP A 20 -4.161 -12.494 0.223 1.00 4.33 C ATOM 288 CZ2 TRP A 20 -5.452 -13.112 -2.214 1.00 31.13 C ATOM 289 CZ3 TRP A 20 -3.935 -13.692 -0.427 1.00 53.24 C ATOM 290 CH2 TRP A 20 -4.578 -13.992 -1.636 1.00 20.23 C ATOM 0 H TRP A 20 -7.369 -8.424 1.546 1.00 14.20 H new ATOM 0 HA TRP A 20 -6.147 -10.835 2.598 1.00 22.41 H new ATOM 0 HB2 TRP A 20 -5.123 -8.440 1.028 1.00 52.13 H new ATOM 0 HB3 TRP A 20 -4.096 -9.767 1.532 1.00 52.13 H new ATOM 0 HD1 TRP A 20 -6.911 -8.936 -0.950 1.00 2.20 H new ATOM 0 HE1 TRP A 20 -7.077 -10.802 -2.733 1.00 23.21 H new ATOM 0 HE3 TRP A 20 -3.660 -12.271 1.153 1.00 4.33 H new ATOM 0 HZ2 TRP A 20 -5.947 -13.345 -3.145 1.00 31.13 H new ATOM 0 HZ3 TRP A 20 -3.252 -14.409 0.003 1.00 53.24 H new ATOM 0 HH2 TRP A 20 -4.380 -14.936 -2.121 1.00 20.23 H new TER 301 TRP A 20