USER MOD reduce.3.24.130724 H: found=0, std=0, add=155, rem=0, adj=5 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+ -157:sc= -2.01 (180deg=-3.16!) USER MOD Single : A 2 THR OG1 : rot 180:sc= 0 USER MOD Single : A 4 TYR OH : rot 180:sc= -0.715 USER MOD Single : A 5 LYS NZ :NH3+ 178:sc= 0 (180deg=-0.0054) USER MOD Single : A 16 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 17 SER OG : rot -150:sc= -0.0762 USER MOD Single : A 18 HIS : no HD1:sc= -0.0994 K(o=-0.099,f=-0.77) USER MOD ----------------------------------------------------------------- ATOM 1 N MET A 1 1.183 -0.053 0.306 1.00 53.33 N ATOM 2 CA MET A 1 1.983 0.051 -0.909 1.00 24.23 C ATOM 3 C MET A 1 3.098 -0.991 -0.916 1.00 11.45 C ATOM 4 O MET A 1 4.275 -0.655 -1.047 1.00 44.41 O ATOM 5 CB MET A 1 2.580 1.454 -1.034 1.00 12.11 C ATOM 6 CG MET A 1 3.245 1.714 -2.376 1.00 2.24 C ATOM 7 SD MET A 1 4.572 2.930 -2.269 1.00 2.22 S ATOM 8 CE MET A 1 4.003 4.157 -3.443 1.00 72.23 C ATOM 0 H1 MET A 1 0.242 0.358 0.138 1.00 53.33 H new ATOM 0 H2 MET A 1 1.082 -1.054 0.571 1.00 53.33 H new ATOM 0 H3 MET A 1 1.654 0.463 1.077 1.00 53.33 H new ATOM 0 HA MET A 1 1.330 -0.135 -1.761 1.00 24.23 H new ATOM 0 HB2 MET A 1 1.791 2.191 -0.880 1.00 12.11 H new ATOM 0 HB3 MET A 1 3.313 1.600 -0.240 1.00 12.11 H new ATOM 0 HG2 MET A 1 3.645 0.778 -2.766 1.00 2.24 H new ATOM 0 HG3 MET A 1 2.496 2.061 -3.087 1.00 2.24 H new ATOM 0 HE1 MET A 1 4.720 4.976 -3.490 1.00 72.23 H new ATOM 0 HE2 MET A 1 3.908 3.701 -4.429 1.00 72.23 H new ATOM 0 HE3 MET A 1 3.033 4.541 -3.126 1.00 72.23 H new ATOM 18 N THR A 2 2.720 -2.257 -0.773 1.00 34.04 N ATOM 19 CA THR A 2 3.687 -3.347 -0.761 1.00 31.03 C ATOM 20 C THR A 2 3.436 -4.317 -1.910 1.00 5.12 C ATOM 21 O THR A 2 4.365 -4.945 -2.417 1.00 2.21 O ATOM 22 CB THR A 2 3.643 -4.123 0.569 1.00 2.44 C ATOM 23 OG1 THR A 2 4.746 -5.034 0.642 1.00 55.42 O ATOM 24 CG2 THR A 2 2.336 -4.888 0.707 1.00 71.44 C ATOM 0 H THR A 2 1.750 -2.553 -0.664 1.00 34.04 H new ATOM 0 HA THR A 2 4.672 -2.896 -0.878 1.00 31.03 H new ATOM 0 HB THR A 2 3.712 -3.404 1.386 1.00 2.44 H new ATOM 0 HG1 THR A 2 4.711 -5.522 1.491 1.00 55.42 H new ATOM 0 HG21 THR A 2 2.329 -5.428 1.654 1.00 71.44 H new ATOM 0 HG22 THR A 2 1.501 -4.188 0.682 1.00 71.44 H new ATOM 0 HG23 THR A 2 2.241 -5.597 -0.116 1.00 71.44 H new ATOM 32 N GLU A 3 2.176 -4.433 -2.316 1.00 30.42 N ATOM 33 CA GLU A 3 1.805 -5.328 -3.406 1.00 11.10 C ATOM 34 C GLU A 3 0.550 -4.828 -4.117 1.00 22.34 C ATOM 35 O GLU A 3 0.595 -4.454 -5.289 1.00 31.13 O ATOM 36 CB GLU A 3 1.574 -6.745 -2.877 1.00 4.15 C ATOM 37 CG GLU A 3 0.881 -7.661 -3.871 1.00 13.21 C ATOM 38 CD GLU A 3 0.833 -9.102 -3.402 1.00 10.14 C ATOM 39 OE1 GLU A 3 1.829 -9.565 -2.808 1.00 24.20 O ATOM 40 OE2 GLU A 3 -0.200 -9.766 -3.628 1.00 22.32 O ATOM 0 H GLU A 3 1.395 -3.919 -1.907 1.00 30.42 H new ATOM 0 HA GLU A 3 2.626 -5.345 -4.123 1.00 11.10 H new ATOM 0 HB2 GLU A 3 2.534 -7.182 -2.602 1.00 4.15 H new ATOM 0 HB3 GLU A 3 0.976 -6.691 -1.967 1.00 4.15 H new ATOM 0 HG2 GLU A 3 -0.135 -7.304 -4.041 1.00 13.21 H new ATOM 0 HG3 GLU A 3 1.400 -7.612 -4.828 1.00 13.21 H new ATOM 47 N TYR A 4 -0.568 -4.826 -3.399 1.00 25.11 N ATOM 48 CA TYR A 4 -1.835 -4.376 -3.961 1.00 15.25 C ATOM 49 C TYR A 4 -2.276 -3.061 -3.325 1.00 52.44 C ATOM 50 O TYR A 4 -3.062 -2.310 -3.904 1.00 72.00 O ATOM 51 CB TYR A 4 -2.915 -5.441 -3.756 1.00 45.52 C ATOM 52 CG TYR A 4 -2.844 -6.123 -2.409 1.00 32.21 C ATOM 53 CD1 TYR A 4 -3.128 -5.428 -1.240 1.00 32.00 C ATOM 54 CD2 TYR A 4 -2.495 -7.464 -2.305 1.00 63.01 C ATOM 55 CE1 TYR A 4 -3.064 -6.048 -0.007 1.00 53.40 C ATOM 56 CE2 TYR A 4 -2.430 -8.092 -1.076 1.00 63.24 C ATOM 57 CZ TYR A 4 -2.715 -7.380 0.070 1.00 41.34 C ATOM 58 OH TYR A 4 -2.652 -8.001 1.296 1.00 44.01 O ATOM 0 H TYR A 4 -0.622 -5.131 -2.427 1.00 25.11 H new ATOM 0 HA TYR A 4 -1.692 -4.213 -5.029 1.00 15.25 H new ATOM 0 HB2 TYR A 4 -3.896 -4.979 -3.869 1.00 45.52 H new ATOM 0 HB3 TYR A 4 -2.825 -6.193 -4.540 1.00 45.52 H new ATOM 0 HD1 TYR A 4 -3.404 -4.385 -1.296 1.00 32.00 H new ATOM 0 HD2 TYR A 4 -2.271 -8.025 -3.200 1.00 63.01 H new ATOM 0 HE1 TYR A 4 -3.286 -5.492 0.892 1.00 53.40 H new ATOM 0 HE2 TYR A 4 -2.157 -9.135 -1.013 1.00 63.24 H new ATOM 0 HH TYR A 4 -2.393 -8.938 1.175 1.00 44.01 H new ATOM 68 N LYS A 5 -1.763 -2.787 -2.131 1.00 34.25 N ATOM 69 CA LYS A 5 -2.100 -1.562 -1.415 1.00 35.43 C ATOM 70 C LYS A 5 -1.657 -0.333 -2.201 1.00 61.01 C ATOM 71 O LYS A 5 -2.117 0.780 -1.944 1.00 51.31 O ATOM 72 CB LYS A 5 -1.446 -1.559 -0.031 1.00 73.42 C ATOM 73 CG LYS A 5 -2.192 -2.393 0.996 1.00 31.31 C ATOM 74 CD LYS A 5 -1.242 -3.012 2.008 1.00 13.31 C ATOM 75 CE LYS A 5 -0.679 -1.964 2.956 1.00 30.23 C ATOM 76 NZ LYS A 5 -1.670 -1.564 3.993 1.00 55.12 N ATOM 0 H LYS A 5 -1.111 -3.397 -1.638 1.00 34.25 H new ATOM 0 HA LYS A 5 -3.183 -1.526 -1.298 1.00 35.43 H new ATOM 0 HB2 LYS A 5 -0.426 -1.934 -0.119 1.00 73.42 H new ATOM 0 HB3 LYS A 5 -1.378 -0.532 0.327 1.00 73.42 H new ATOM 0 HG2 LYS A 5 -2.920 -1.769 1.514 1.00 31.31 H new ATOM 0 HG3 LYS A 5 -2.750 -3.181 0.490 1.00 31.31 H new ATOM 0 HD2 LYS A 5 -1.766 -3.778 2.580 1.00 13.31 H new ATOM 0 HD3 LYS A 5 -0.424 -3.508 1.485 1.00 13.31 H new ATOM 0 HE2 LYS A 5 0.215 -2.356 3.440 1.00 30.23 H new ATOM 0 HE3 LYS A 5 -0.374 -1.086 2.387 1.00 30.23 H new ATOM 0 HZ1 LYS A 5 -1.237 -0.874 4.639 1.00 55.12 H new ATOM 0 HZ2 LYS A 5 -2.499 -1.136 3.534 1.00 55.12 H new ATOM 0 HZ3 LYS A 5 -1.967 -2.403 4.531 1.00 55.12 H new ATOM 90 N LEU A 6 -0.762 -0.541 -3.161 1.00 32.43 N ATOM 91 CA LEU A 6 -0.258 0.550 -3.986 1.00 45.34 C ATOM 92 C LEU A 6 -1.213 0.849 -5.138 1.00 24.34 C ATOM 93 O LEU A 6 -1.098 1.879 -5.802 1.00 32.10 O ATOM 94 CB LEU A 6 1.128 0.203 -4.535 1.00 14.03 C ATOM 95 CG LEU A 6 1.199 -1.015 -5.456 1.00 54.14 C ATOM 96 CD1 LEU A 6 1.204 -0.582 -6.914 1.00 52.42 C ATOM 97 CD2 LEU A 6 2.431 -1.851 -5.142 1.00 51.42 C ATOM 0 H LEU A 6 -0.371 -1.456 -3.387 1.00 32.43 H new ATOM 0 HA LEU A 6 -0.183 1.440 -3.361 1.00 45.34 H new ATOM 0 HB2 LEU A 6 1.508 1.068 -5.079 1.00 14.03 H new ATOM 0 HB3 LEU A 6 1.799 0.036 -3.693 1.00 14.03 H new ATOM 0 HG LEU A 6 0.315 -1.629 -5.283 1.00 54.14 H new ATOM 0 HD11 LEU A 6 1.255 -1.462 -7.555 1.00 52.42 H new ATOM 0 HD12 LEU A 6 0.292 -0.027 -7.132 1.00 52.42 H new ATOM 0 HD13 LEU A 6 2.069 0.054 -7.102 1.00 52.42 H new ATOM 0 HD21 LEU A 6 2.465 -2.714 -5.808 1.00 51.42 H new ATOM 0 HD22 LEU A 6 3.327 -1.247 -5.285 1.00 51.42 H new ATOM 0 HD23 LEU A 6 2.385 -2.192 -4.108 1.00 51.42 H new ATOM 109 N VAL A 7 -2.156 -0.059 -5.367 1.00 54.32 N ATOM 110 CA VAL A 7 -3.134 0.109 -6.436 1.00 30.41 C ATOM 111 C VAL A 7 -4.543 0.262 -5.873 1.00 64.42 C ATOM 112 O VAL A 7 -5.230 1.245 -6.149 1.00 43.12 O ATOM 113 CB VAL A 7 -3.109 -1.084 -7.411 1.00 12.51 C ATOM 114 CG1 VAL A 7 -4.160 -0.907 -8.497 1.00 22.53 C ATOM 115 CG2 VAL A 7 -1.724 -1.245 -8.019 1.00 32.31 C ATOM 0 H VAL A 7 -2.264 -0.918 -4.827 1.00 54.32 H new ATOM 0 HA VAL A 7 -2.861 1.016 -6.976 1.00 30.41 H new ATOM 0 HB VAL A 7 -3.344 -1.992 -6.855 1.00 12.51 H new ATOM 0 HG11 VAL A 7 -4.128 -1.759 -9.177 1.00 22.53 H new ATOM 0 HG12 VAL A 7 -5.148 -0.844 -8.041 1.00 22.53 H new ATOM 0 HG13 VAL A 7 -3.958 0.009 -9.053 1.00 22.53 H new ATOM 0 HG21 VAL A 7 -1.724 -2.092 -8.705 1.00 32.31 H new ATOM 0 HG22 VAL A 7 -1.457 -0.338 -8.562 1.00 32.31 H new ATOM 0 HG23 VAL A 7 -0.997 -1.420 -7.226 1.00 32.31 H new ATOM 125 N VAL A 8 -4.967 -0.718 -5.082 1.00 34.15 N ATOM 126 CA VAL A 8 -6.294 -0.692 -4.478 1.00 32.23 C ATOM 127 C VAL A 8 -6.423 0.455 -3.482 1.00 44.10 C ATOM 128 O VAL A 8 -7.289 1.319 -3.622 1.00 24.23 O ATOM 129 CB VAL A 8 -6.610 -2.018 -3.760 1.00 53.11 C ATOM 130 CG1 VAL A 8 -8.019 -1.993 -3.188 1.00 14.32 C ATOM 131 CG2 VAL A 8 -6.433 -3.193 -4.710 1.00 3.11 C ATOM 0 H VAL A 8 -4.411 -1.540 -4.844 1.00 34.15 H new ATOM 0 HA VAL A 8 -7.008 -0.547 -5.289 1.00 32.23 H new ATOM 0 HB VAL A 8 -5.910 -2.139 -2.933 1.00 53.11 H new ATOM 0 HG11 VAL A 8 -8.224 -2.938 -2.685 1.00 14.32 H new ATOM 0 HG12 VAL A 8 -8.107 -1.175 -2.473 1.00 14.32 H new ATOM 0 HG13 VAL A 8 -8.737 -1.849 -3.995 1.00 14.32 H new ATOM 0 HG21 VAL A 8 -6.660 -4.122 -4.186 1.00 3.11 H new ATOM 0 HG22 VAL A 8 -7.108 -3.080 -5.558 1.00 3.11 H new ATOM 0 HG23 VAL A 8 -5.403 -3.220 -5.067 1.00 3.11 H new ATOM 141 N VAL A 9 -5.554 0.458 -2.476 1.00 2.21 N ATOM 142 CA VAL A 9 -5.568 1.501 -1.457 1.00 33.45 C ATOM 143 C VAL A 9 -4.911 2.778 -1.967 1.00 72.13 C ATOM 144 O VAL A 9 -5.277 3.881 -1.564 1.00 30.13 O ATOM 145 CB VAL A 9 -4.847 1.042 -0.175 1.00 13.41 C ATOM 146 CG1 VAL A 9 -5.056 2.050 0.945 1.00 15.20 C ATOM 147 CG2 VAL A 9 -5.330 -0.339 0.242 1.00 3.45 C ATOM 0 H VAL A 9 -4.832 -0.250 -2.345 1.00 2.21 H new ATOM 0 HA VAL A 9 -6.614 1.703 -1.225 1.00 33.45 H new ATOM 0 HB VAL A 9 -3.778 0.981 -0.381 1.00 13.41 H new ATOM 0 HG11 VAL A 9 -4.540 1.709 1.842 1.00 15.20 H new ATOM 0 HG12 VAL A 9 -4.657 3.018 0.642 1.00 15.20 H new ATOM 0 HG13 VAL A 9 -6.121 2.146 1.154 1.00 15.20 H new ATOM 0 HG21 VAL A 9 -4.810 -0.648 1.149 1.00 3.45 H new ATOM 0 HG22 VAL A 9 -6.403 -0.307 0.431 1.00 3.45 H new ATOM 0 HG23 VAL A 9 -5.123 -1.053 -0.555 1.00 3.45 H new ATOM 157 N GLY A 10 -3.938 2.620 -2.859 1.00 44.42 N ATOM 158 CA GLY A 10 -3.245 3.770 -3.411 1.00 65.44 C ATOM 159 C GLY A 10 -4.174 4.701 -4.164 1.00 32.03 C ATOM 160 O GLY A 10 -3.852 5.868 -4.381 1.00 44.50 O ATOM 0 H GLY A 10 -3.617 1.717 -3.209 1.00 44.42 H new ATOM 0 HA2 GLY A 10 -2.760 4.320 -2.604 1.00 65.44 H new ATOM 0 HA3 GLY A 10 -2.457 3.428 -4.082 1.00 65.44 H new ATOM 164 N ALA A 11 -5.331 4.184 -4.564 1.00 31.52 N ATOM 165 CA ALA A 11 -6.310 4.977 -5.296 1.00 14.02 C ATOM 166 C ALA A 11 -7.194 5.775 -4.343 1.00 24.05 C ATOM 167 O ALA A 11 -7.450 6.958 -4.562 1.00 75.12 O ATOM 168 CB ALA A 11 -7.162 4.079 -6.181 1.00 33.04 C ATOM 0 H ALA A 11 -5.613 3.219 -4.393 1.00 31.52 H new ATOM 0 HA ALA A 11 -5.770 5.683 -5.926 1.00 14.02 H new ATOM 0 HB1 ALA A 11 -7.889 4.685 -6.722 1.00 33.04 H new ATOM 0 HB2 ALA A 11 -6.523 3.558 -6.893 1.00 33.04 H new ATOM 0 HB3 ALA A 11 -7.686 3.350 -5.563 1.00 33.04 H new ATOM 174 N GLY A 12 -7.657 5.119 -3.283 1.00 25.03 N ATOM 175 CA GLY A 12 -8.507 5.783 -2.312 1.00 41.33 C ATOM 176 C GLY A 12 -9.154 4.811 -1.346 1.00 60.44 C ATOM 177 O GLY A 12 -9.448 5.162 -0.204 1.00 64.34 O ATOM 0 H GLY A 12 -7.458 4.139 -3.080 1.00 25.03 H new ATOM 0 HA2 GLY A 12 -7.916 6.508 -1.752 1.00 41.33 H new ATOM 0 HA3 GLY A 12 -9.283 6.341 -2.835 1.00 41.33 H new ATOM 181 N GLY A 13 -9.379 3.583 -1.806 1.00 43.31 N ATOM 182 CA GLY A 13 -9.996 2.577 -0.962 1.00 64.54 C ATOM 183 C GLY A 13 -11.171 1.897 -1.636 1.00 33.02 C ATOM 184 O GLY A 13 -12.306 2.365 -1.540 1.00 71.52 O ATOM 0 H GLY A 13 -9.145 3.268 -2.747 1.00 43.31 H new ATOM 0 HA2 GLY A 13 -9.252 1.827 -0.692 1.00 64.54 H new ATOM 0 HA3 GLY A 13 -10.332 3.041 -0.035 1.00 64.54 H new ATOM 188 N VAL A 14 -10.900 0.790 -2.321 1.00 14.42 N ATOM 189 CA VAL A 14 -11.945 0.045 -3.014 1.00 3.42 C ATOM 190 C VAL A 14 -12.570 -1.003 -2.101 1.00 22.25 C ATOM 191 O VAL A 14 -13.772 -1.258 -2.162 1.00 63.45 O ATOM 192 CB VAL A 14 -11.396 -0.649 -4.274 1.00 73.05 C ATOM 193 CG1 VAL A 14 -12.516 -1.350 -5.028 1.00 32.52 C ATOM 194 CG2 VAL A 14 -10.688 0.356 -5.170 1.00 61.12 C ATOM 0 H VAL A 14 -9.966 0.390 -2.411 1.00 14.42 H new ATOM 0 HA VAL A 14 -12.707 0.767 -3.308 1.00 3.42 H new ATOM 0 HB VAL A 14 -10.670 -1.402 -3.966 1.00 73.05 H new ATOM 0 HG11 VAL A 14 -12.109 -1.835 -5.915 1.00 32.52 H new ATOM 0 HG12 VAL A 14 -12.975 -2.099 -4.383 1.00 32.52 H new ATOM 0 HG13 VAL A 14 -13.267 -0.619 -5.326 1.00 32.52 H new ATOM 0 HG21 VAL A 14 -10.306 -0.152 -6.056 1.00 61.12 H new ATOM 0 HG22 VAL A 14 -11.391 1.133 -5.472 1.00 61.12 H new ATOM 0 HG23 VAL A 14 -9.859 0.808 -4.626 1.00 61.12 H new ATOM 204 N GLY A 15 -11.745 -1.609 -1.252 1.00 4.54 N ATOM 205 CA GLY A 15 -12.235 -2.623 -0.337 1.00 3.24 C ATOM 206 C GLY A 15 -11.707 -4.005 -0.667 1.00 34.02 C ATOM 207 O GLY A 15 -12.281 -5.012 -0.251 1.00 64.45 O ATOM 0 H GLY A 15 -10.746 -1.415 -1.182 1.00 4.54 H new ATOM 0 HA2 GLY A 15 -11.946 -2.360 0.681 1.00 3.24 H new ATOM 0 HA3 GLY A 15 -13.325 -2.637 -0.365 1.00 3.24 H new ATOM 211 N LYS A 16 -10.612 -4.055 -1.418 1.00 15.01 N ATOM 212 CA LYS A 16 -10.007 -5.324 -1.805 1.00 41.51 C ATOM 213 C LYS A 16 -8.877 -5.700 -0.852 1.00 63.15 C ATOM 214 O LYS A 16 -8.904 -6.762 -0.231 1.00 33.14 O ATOM 215 CB LYS A 16 -9.475 -5.242 -3.238 1.00 2.03 C ATOM 216 CG LYS A 16 -10.446 -4.597 -4.211 1.00 43.24 C ATOM 217 CD LYS A 16 -11.729 -5.401 -4.334 1.00 52.11 C ATOM 218 CE LYS A 16 -12.835 -4.823 -3.464 1.00 5.41 C ATOM 219 NZ LYS A 16 -14.180 -5.029 -4.067 1.00 54.30 N ATOM 0 H LYS A 16 -10.125 -3.231 -1.771 1.00 15.01 H new ATOM 0 HA LYS A 16 -10.775 -6.096 -1.753 1.00 41.51 H new ATOM 0 HB2 LYS A 16 -8.543 -4.676 -3.239 1.00 2.03 H new ATOM 0 HB3 LYS A 16 -9.238 -6.247 -3.587 1.00 2.03 H new ATOM 0 HG2 LYS A 16 -10.680 -3.586 -3.877 1.00 43.24 H new ATOM 0 HG3 LYS A 16 -9.976 -4.508 -5.190 1.00 43.24 H new ATOM 0 HD2 LYS A 16 -12.053 -5.414 -5.375 1.00 52.11 H new ATOM 0 HD3 LYS A 16 -11.541 -6.435 -4.045 1.00 52.11 H new ATOM 0 HE2 LYS A 16 -12.803 -5.289 -2.479 1.00 5.41 H new ATOM 0 HE3 LYS A 16 -12.662 -3.757 -3.318 1.00 5.41 H new ATOM 0 HZ1 LYS A 16 -14.906 -4.621 -3.444 1.00 54.30 H new ATOM 0 HZ2 LYS A 16 -14.219 -4.563 -4.996 1.00 54.30 H new ATOM 0 HZ3 LYS A 16 -14.356 -6.047 -4.183 1.00 54.30 H new ATOM 233 N SER A 17 -7.885 -4.822 -0.742 1.00 64.41 N ATOM 234 CA SER A 17 -6.744 -5.064 0.133 1.00 22.44 C ATOM 235 C SER A 17 -7.207 -5.418 1.544 1.00 44.44 C ATOM 236 O SER A 17 -6.537 -6.162 2.261 1.00 12.21 O ATOM 237 CB SER A 17 -5.836 -3.833 0.176 1.00 73.44 C ATOM 238 OG SER A 17 -4.990 -3.862 1.312 1.00 71.41 O ATOM 0 H SER A 17 -7.849 -3.937 -1.248 1.00 64.41 H new ATOM 0 HA SER A 17 -6.182 -5.907 -0.269 1.00 22.44 H new ATOM 0 HB2 SER A 17 -5.232 -3.791 -0.730 1.00 73.44 H new ATOM 0 HB3 SER A 17 -6.445 -2.929 0.195 1.00 73.44 H new ATOM 0 HG SER A 17 -4.789 -2.945 1.594 1.00 71.41 H new ATOM 244 N HIS A 18 -8.357 -4.878 1.935 1.00 62.12 N ATOM 245 CA HIS A 18 -8.911 -5.136 3.259 1.00 21.01 C ATOM 246 C HIS A 18 -9.028 -6.635 3.517 1.00 64.33 C ATOM 247 O HIS A 18 -8.961 -7.086 4.660 1.00 34.24 O ATOM 248 CB HIS A 18 -10.282 -4.474 3.399 1.00 32.51 C ATOM 249 CG HIS A 18 -10.217 -2.985 3.543 1.00 61.11 C ATOM 250 ND1 HIS A 18 -9.302 -2.203 2.869 1.00 31.45 N ATOM 251 CD2 HIS A 18 -10.961 -2.134 4.287 1.00 21.15 C ATOM 252 CE1 HIS A 18 -9.485 -0.936 3.195 1.00 71.21 C ATOM 253 NE2 HIS A 18 -10.486 -0.867 4.054 1.00 52.13 N ATOM 0 H HIS A 18 -8.923 -4.259 1.354 1.00 62.12 H new ATOM 0 HA HIS A 18 -8.233 -4.710 3.999 1.00 21.01 H new ATOM 0 HB2 HIS A 18 -10.886 -4.720 2.526 1.00 32.51 H new ATOM 0 HB3 HIS A 18 -10.791 -4.893 4.267 1.00 32.51 H new ATOM 0 HD2 HIS A 18 -11.777 -2.402 4.942 1.00 21.15 H new ATOM 0 HE1 HIS A 18 -8.913 -0.099 2.822 1.00 71.21 H new ATOM 0 HE2 HIS A 18 -10.847 -0.011 4.476 1.00 52.13 H new ATOM 261 N VAL A 19 -9.203 -7.403 2.446 1.00 65.13 N ATOM 262 CA VAL A 19 -9.328 -8.851 2.556 1.00 72.53 C ATOM 263 C VAL A 19 -8.007 -9.488 2.973 1.00 11.41 C ATOM 264 O VAL A 19 -7.959 -10.282 3.912 1.00 5.24 O ATOM 265 CB VAL A 19 -9.789 -9.477 1.226 1.00 33.41 C ATOM 266 CG1 VAL A 19 -9.965 -10.981 1.376 1.00 11.20 C ATOM 267 CG2 VAL A 19 -11.079 -8.826 0.750 1.00 32.33 C ATOM 0 H VAL A 19 -9.261 -7.046 1.492 1.00 65.13 H new ATOM 0 HA VAL A 19 -10.079 -9.046 3.321 1.00 72.53 H new ATOM 0 HB VAL A 19 -9.020 -9.299 0.475 1.00 33.41 H new ATOM 0 HG11 VAL A 19 -10.291 -11.406 0.427 1.00 11.20 H new ATOM 0 HG12 VAL A 19 -9.016 -11.431 1.668 1.00 11.20 H new ATOM 0 HG13 VAL A 19 -10.714 -11.185 2.141 1.00 11.20 H new ATOM 0 HG21 VAL A 19 -11.390 -9.280 -0.191 1.00 32.33 H new ATOM 0 HG22 VAL A 19 -11.858 -8.972 1.499 1.00 32.33 H new ATOM 0 HG23 VAL A 19 -10.914 -7.759 0.601 1.00 32.33 H new ATOM 277 N TRP A 20 -6.938 -9.133 2.270 1.00 51.04 N ATOM 278 CA TRP A 20 -5.615 -9.669 2.568 1.00 62.24 C ATOM 279 C TRP A 20 -4.791 -8.670 3.372 1.00 11.03 C ATOM 280 O TRP A 20 -4.077 -9.045 4.303 1.00 51.23 O ATOM 281 CB TRP A 20 -4.883 -10.026 1.273 1.00 73.53 C ATOM 282 CG TRP A 20 -5.715 -10.835 0.324 1.00 34.21 C ATOM 283 CD1 TRP A 20 -6.504 -10.360 -0.685 1.00 2.34 C ATOM 284 CD2 TRP A 20 -5.843 -12.261 0.297 1.00 24.14 C ATOM 285 NE1 TRP A 20 -7.114 -11.404 -1.337 1.00 24.22 N ATOM 286 CE2 TRP A 20 -6.724 -12.581 -0.754 1.00 43.01 C ATOM 287 CE3 TRP A 20 -5.297 -13.299 1.058 1.00 44.44 C ATOM 288 CZ2 TRP A 20 -7.070 -13.894 -1.061 1.00 72.11 C ATOM 289 CZ3 TRP A 20 -5.642 -14.601 0.752 1.00 63.30 C ATOM 290 CH2 TRP A 20 -6.521 -14.890 -0.300 1.00 61.12 C ATOM 0 H TRP A 20 -6.961 -8.476 1.490 1.00 51.04 H new ATOM 0 HA TRP A 20 -5.743 -10.571 3.166 1.00 62.24 H new ATOM 0 HB2 TRP A 20 -4.568 -9.108 0.777 1.00 73.53 H new ATOM 0 HB3 TRP A 20 -3.978 -10.583 1.517 1.00 73.53 H new ATOM 0 HD1 TRP A 20 -6.630 -9.317 -0.934 1.00 2.34 H new ATOM 0 HE1 TRP A 20 -7.753 -11.317 -2.127 1.00 24.22 H new ATOM 0 HE3 TRP A 20 -4.618 -13.087 1.870 1.00 44.44 H new ATOM 0 HZ2 TRP A 20 -7.748 -14.119 -1.871 1.00 72.11 H new ATOM 0 HZ3 TRP A 20 -5.227 -15.411 1.334 1.00 63.30 H new ATOM 0 HH2 TRP A 20 -6.770 -15.919 -0.514 1.00 61.12 H new TER 301 TRP A 20