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+ -159:sc= -2.12 (180deg=-3.35!) USER MOD Single : A 2 THR OG1 : rot 180:sc= 0 USER MOD Single : A 4 TYR OH : rot 180:sc= -0.453 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 -140:sc= 0 USER MOD Single : A 18 HIS : no HD1:sc= -0.0115 X(o=-0.012,f=-0.31) USER MOD ----------------------------------------------------------------- ATOM 1 N MET A 1 1.094 -0.011 0.357 1.00 34.35 N ATOM 2 CA MET A 1 1.884 0.125 -0.860 1.00 45.12 C ATOM 3 C MET A 1 3.024 -0.889 -0.885 1.00 13.11 C ATOM 4 O MET A 1 4.191 -0.524 -1.032 1.00 72.34 O ATOM 5 CB MET A 1 2.446 1.544 -0.973 1.00 22.42 C ATOM 6 CG MET A 1 3.076 1.842 -2.323 1.00 44.35 C ATOM 7 SD MET A 1 4.295 3.169 -2.243 1.00 71.13 S ATOM 8 CE MET A 1 4.217 3.802 -3.917 1.00 73.00 C ATOM 0 H1 MET A 1 0.154 0.409 0.209 1.00 34.35 H new ATOM 0 H2 MET A 1 0.990 -1.019 0.593 1.00 34.35 H new ATOM 0 H3 MET A 1 1.573 0.480 1.139 1.00 34.35 H new ATOM 0 HA MET A 1 1.231 -0.068 -1.711 1.00 45.12 H new ATOM 0 HB2 MET A 1 1.644 2.259 -0.790 1.00 22.42 H new ATOM 0 HB3 MET A 1 3.192 1.694 -0.192 1.00 22.42 H new ATOM 0 HG2 MET A 1 3.552 0.939 -2.705 1.00 44.35 H new ATOM 0 HG3 MET A 1 2.294 2.114 -3.032 1.00 44.35 H new ATOM 0 HE1 MET A 1 4.917 4.630 -4.026 1.00 73.00 H new ATOM 0 HE2 MET A 1 4.480 3.010 -4.618 1.00 73.00 H new ATOM 0 HE3 MET A 1 3.206 4.151 -4.127 1.00 73.00 H new ATOM 18 N THR A 2 2.678 -2.164 -0.739 1.00 63.51 N ATOM 19 CA THR A 2 3.672 -3.231 -0.743 1.00 52.33 C ATOM 20 C THR A 2 3.428 -4.205 -1.890 1.00 33.33 C ATOM 21 O THR A 2 4.365 -4.798 -2.422 1.00 44.45 O ATOM 22 CB THR A 2 3.667 -4.008 0.586 1.00 31.34 C ATOM 23 OG1 THR A 2 4.792 -4.893 0.641 1.00 52.31 O ATOM 24 CG2 THR A 2 2.381 -4.805 0.742 1.00 34.44 C ATOM 0 H THR A 2 1.717 -2.483 -0.616 1.00 63.51 H new ATOM 0 HA THR A 2 4.645 -2.757 -0.874 1.00 52.33 H new ATOM 0 HB THR A 2 3.731 -3.288 1.402 1.00 31.34 H new ATOM 0 HG1 THR A 2 4.782 -5.382 1.490 1.00 52.31 H new ATOM 0 HG21 THR A 2 2.401 -5.346 1.688 1.00 34.44 H new ATOM 0 HG22 THR A 2 1.528 -4.126 0.729 1.00 34.44 H new ATOM 0 HG23 THR A 2 2.291 -5.515 -0.080 1.00 34.44 H new ATOM 32 N GLU A 3 2.162 -4.366 -2.265 1.00 4.14 N ATOM 33 CA GLU A 3 1.797 -5.270 -3.349 1.00 15.22 C ATOM 34 C GLU A 3 0.527 -4.794 -4.049 1.00 40.30 C ATOM 35 O GLU A 3 0.559 -4.399 -5.215 1.00 31.21 O ATOM 36 CB GLU A 3 1.595 -6.689 -2.813 1.00 41.04 C ATOM 37 CG GLU A 3 0.907 -7.619 -3.798 1.00 63.24 C ATOM 38 CD GLU A 3 1.699 -7.801 -5.079 1.00 55.01 C ATOM 39 OE1 GLU A 3 1.829 -6.819 -5.839 1.00 41.25 O ATOM 40 OE2 GLU A 3 2.187 -8.924 -5.321 1.00 73.43 O ATOM 0 H GLU A 3 1.374 -3.883 -1.834 1.00 4.14 H new ATOM 0 HA GLU A 3 2.611 -5.275 -4.074 1.00 15.22 H new ATOM 0 HB2 GLU A 3 2.565 -7.109 -2.546 1.00 41.04 H new ATOM 0 HB3 GLU A 3 1.005 -6.642 -1.898 1.00 41.04 H new ATOM 0 HG2 GLU A 3 0.754 -8.591 -3.329 1.00 63.24 H new ATOM 0 HG3 GLU A 3 -0.079 -7.222 -4.038 1.00 63.24 H new ATOM 47 N TYR A 4 -0.589 -4.834 -3.330 1.00 22.24 N ATOM 48 CA TYR A 4 -1.870 -4.410 -3.882 1.00 30.24 C ATOM 49 C TYR A 4 -2.314 -3.084 -3.272 1.00 43.11 C ATOM 50 O TYR A 4 -3.121 -2.359 -3.853 1.00 54.32 O ATOM 51 CB TYR A 4 -2.935 -5.480 -3.634 1.00 10.22 C ATOM 52 CG TYR A 4 -2.842 -6.122 -2.268 1.00 64.33 C ATOM 53 CD1 TYR A 4 -3.113 -5.395 -1.116 1.00 51.12 C ATOM 54 CD2 TYR A 4 -2.483 -7.458 -2.130 1.00 43.35 C ATOM 55 CE1 TYR A 4 -3.028 -5.978 0.133 1.00 12.23 C ATOM 56 CE2 TYR A 4 -2.397 -8.049 -0.885 1.00 63.30 C ATOM 57 CZ TYR A 4 -2.670 -7.305 0.244 1.00 62.23 C ATOM 58 OH TYR A 4 -2.586 -7.890 1.487 1.00 45.15 O ATOM 0 H TYR A 4 -0.632 -5.156 -2.363 1.00 22.24 H new ATOM 0 HA TYR A 4 -1.746 -4.272 -4.956 1.00 30.24 H new ATOM 0 HB2 TYR A 4 -3.922 -5.032 -3.749 1.00 10.22 H new ATOM 0 HB3 TYR A 4 -2.845 -6.254 -4.397 1.00 10.22 H new ATOM 0 HD1 TYR A 4 -3.395 -4.356 -1.198 1.00 51.12 H new ATOM 0 HD2 TYR A 4 -2.268 -8.044 -3.012 1.00 43.35 H new ATOM 0 HE1 TYR A 4 -3.241 -5.397 1.018 1.00 12.23 H new ATOM 0 HE2 TYR A 4 -2.117 -9.088 -0.796 1.00 63.30 H new ATOM 0 HH TYR A 4 -2.323 -8.829 1.390 1.00 45.15 H new ATOM 68 N LYS A 5 -1.779 -2.773 -2.096 1.00 51.52 N ATOM 69 CA LYS A 5 -2.116 -1.533 -1.406 1.00 33.31 C ATOM 70 C LYS A 5 -1.609 -0.322 -2.183 1.00 30.44 C ATOM 71 O LYS A 5 -2.003 0.812 -1.910 1.00 51.41 O ATOM 72 CB LYS A 5 -1.522 -1.533 0.005 1.00 74.15 C ATOM 73 CG LYS A 5 -2.267 -2.430 0.978 1.00 13.01 C ATOM 74 CD LYS A 5 -1.335 -3.004 2.032 1.00 15.34 C ATOM 75 CE LYS A 5 -0.841 -1.926 2.985 1.00 33.24 C ATOM 76 NZ LYS A 5 -1.829 -1.643 4.063 1.00 33.42 N ATOM 0 H LYS A 5 -1.110 -3.363 -1.601 1.00 51.52 H new ATOM 0 HA LYS A 5 -3.202 -1.469 -1.337 1.00 33.31 H new ATOM 0 HB2 LYS A 5 -0.481 -1.853 -0.048 1.00 74.15 H new ATOM 0 HB3 LYS A 5 -1.522 -0.513 0.390 1.00 74.15 H new ATOM 0 HG2 LYS A 5 -3.061 -1.862 1.463 1.00 13.01 H new ATOM 0 HG3 LYS A 5 -2.745 -3.243 0.432 1.00 13.01 H new ATOM 0 HD2 LYS A 5 -1.854 -3.779 2.595 1.00 15.34 H new ATOM 0 HD3 LYS A 5 -0.483 -3.480 1.546 1.00 15.34 H new ATOM 0 HE2 LYS A 5 0.103 -2.240 3.431 1.00 33.24 H new ATOM 0 HE3 LYS A 5 -0.641 -1.012 2.427 1.00 33.24 H new ATOM 0 HZ1 LYS A 5 -1.455 -0.903 4.691 1.00 33.42 H new ATOM 0 HZ2 LYS A 5 -2.722 -1.319 3.639 1.00 33.42 H new ATOM 0 HZ3 LYS A 5 -2.001 -2.509 4.612 1.00 33.42 H new ATOM 90 N LEU A 6 -0.735 -0.571 -3.151 1.00 44.33 N ATOM 91 CA LEU A 6 -0.174 0.500 -3.969 1.00 74.42 C ATOM 92 C LEU A 6 -1.083 0.812 -5.154 1.00 12.23 C ATOM 93 O LEU A 6 -0.968 1.868 -5.776 1.00 70.03 O ATOM 94 CB LEU A 6 1.218 0.111 -4.469 1.00 21.22 C ATOM 95 CG LEU A 6 1.292 -1.140 -5.346 1.00 13.43 C ATOM 96 CD1 LEU A 6 1.433 -0.757 -6.811 1.00 2.33 C ATOM 97 CD2 LEU A 6 2.448 -2.029 -4.911 1.00 13.31 C ATOM 0 H LEU A 6 -0.399 -1.504 -3.389 1.00 44.33 H new ATOM 0 HA LEU A 6 -0.094 1.393 -3.350 1.00 74.42 H new ATOM 0 HB2 LEU A 6 1.627 0.950 -5.032 1.00 21.22 H new ATOM 0 HB3 LEU A 6 1.864 -0.038 -3.604 1.00 21.22 H new ATOM 0 HG LEU A 6 0.365 -1.700 -5.226 1.00 13.43 H new ATOM 0 HD11 LEU A 6 1.484 -1.660 -7.420 1.00 2.33 H new ATOM 0 HD12 LEU A 6 0.572 -0.162 -7.116 1.00 2.33 H new ATOM 0 HD13 LEU A 6 2.344 -0.174 -6.949 1.00 2.33 H new ATOM 0 HD21 LEU A 6 2.485 -2.914 -5.546 1.00 13.31 H new ATOM 0 HD22 LEU A 6 3.384 -1.478 -5.001 1.00 13.31 H new ATOM 0 HD23 LEU A 6 2.304 -2.332 -3.874 1.00 13.31 H new ATOM 109 N VAL A 7 -1.989 -0.112 -5.459 1.00 24.05 N ATOM 110 CA VAL A 7 -2.920 0.066 -6.566 1.00 41.11 C ATOM 111 C VAL A 7 -4.350 0.219 -6.062 1.00 15.51 C ATOM 112 O VAL A 7 -5.012 1.222 -6.333 1.00 61.35 O ATOM 113 CB VAL A 7 -2.858 -1.119 -7.548 1.00 4.01 C ATOM 114 CG1 VAL A 7 -3.859 -0.930 -8.677 1.00 34.51 C ATOM 115 CG2 VAL A 7 -1.448 -1.282 -8.096 1.00 71.35 C ATOM 0 H VAL A 7 -2.098 -0.992 -4.954 1.00 24.05 H new ATOM 0 HA VAL A 7 -2.622 0.976 -7.087 1.00 41.11 H new ATOM 0 HB VAL A 7 -3.122 -2.029 -7.010 1.00 4.01 H new ATOM 0 HG11 VAL A 7 -3.801 -1.777 -9.361 1.00 34.51 H new ATOM 0 HG12 VAL A 7 -4.866 -0.866 -8.264 1.00 34.51 H new ATOM 0 HG13 VAL A 7 -3.629 -0.011 -9.217 1.00 34.51 H new ATOM 0 HG21 VAL A 7 -1.422 -2.124 -8.788 1.00 71.35 H new ATOM 0 HG22 VAL A 7 -1.154 -0.372 -8.619 1.00 71.35 H new ATOM 0 HG23 VAL A 7 -0.757 -1.467 -7.273 1.00 71.35 H new ATOM 125 N VAL A 8 -4.823 -0.781 -5.325 1.00 60.02 N ATOM 126 CA VAL A 8 -6.175 -0.757 -4.781 1.00 34.22 C ATOM 127 C VAL A 8 -6.330 0.348 -3.742 1.00 32.21 C ATOM 128 O VAL A 8 -7.169 1.237 -3.886 1.00 13.02 O ATOM 129 CB VAL A 8 -6.545 -2.107 -4.138 1.00 13.03 C ATOM 130 CG1 VAL A 8 -7.960 -2.063 -3.580 1.00 22.01 C ATOM 131 CG2 VAL A 8 -6.396 -3.236 -5.146 1.00 41.12 C ATOM 0 H VAL A 8 -4.289 -1.618 -5.091 1.00 60.02 H new ATOM 0 HA VAL A 8 -6.849 -0.564 -5.616 1.00 34.22 H new ATOM 0 HB VAL A 8 -5.860 -2.296 -3.312 1.00 13.03 H new ATOM 0 HG11 VAL A 8 -8.204 -3.025 -3.130 1.00 22.01 H new ATOM 0 HG12 VAL A 8 -8.029 -1.281 -2.824 1.00 22.01 H new ATOM 0 HG13 VAL A 8 -8.663 -1.851 -4.386 1.00 22.01 H new ATOM 0 HG21 VAL A 8 -6.661 -4.182 -4.674 1.00 41.12 H new ATOM 0 HG22 VAL A 8 -7.056 -3.056 -5.995 1.00 41.12 H new ATOM 0 HG23 VAL A 8 -5.364 -3.280 -5.493 1.00 41.12 H new ATOM 141 N VAL A 9 -5.514 0.286 -2.694 1.00 75.11 N ATOM 142 CA VAL A 9 -5.559 1.282 -1.631 1.00 12.34 C ATOM 143 C VAL A 9 -4.873 2.574 -2.059 1.00 2.40 C ATOM 144 O VAL A 9 -5.194 3.654 -1.564 1.00 22.11 O ATOM 145 CB VAL A 9 -4.891 0.761 -0.345 1.00 21.24 C ATOM 146 CG1 VAL A 9 -5.125 1.726 0.808 1.00 61.41 C ATOM 147 CG2 VAL A 9 -5.408 -0.628 -0.001 1.00 51.04 C ATOM 0 H VAL A 9 -4.814 -0.444 -2.559 1.00 75.11 H new ATOM 0 HA VAL A 9 -6.611 1.482 -1.430 1.00 12.34 H new ATOM 0 HB VAL A 9 -3.817 0.692 -0.517 1.00 21.24 H new ATOM 0 HG11 VAL A 9 -4.646 1.341 1.708 1.00 61.41 H new ATOM 0 HG12 VAL A 9 -4.702 2.699 0.560 1.00 61.41 H new ATOM 0 HG13 VAL A 9 -6.196 1.830 0.984 1.00 61.41 H new ATOM 0 HG21 VAL A 9 -4.925 -0.981 0.910 1.00 51.04 H new ATOM 0 HG22 VAL A 9 -6.486 -0.587 0.152 1.00 51.04 H new ATOM 0 HG23 VAL A 9 -5.183 -1.313 -0.819 1.00 51.04 H new ATOM 157 N GLY A 10 -3.925 2.456 -2.984 1.00 51.31 N ATOM 158 CA GLY A 10 -3.208 3.623 -3.465 1.00 22.15 C ATOM 159 C GLY A 10 -4.124 4.636 -4.122 1.00 5.42 C ATOM 160 O GLY A 10 -3.772 5.809 -4.250 1.00 70.34 O ATOM 0 H GLY A 10 -3.641 1.573 -3.409 1.00 51.31 H new ATOM 0 HA2 GLY A 10 -2.688 4.095 -2.632 1.00 22.15 H new ATOM 0 HA3 GLY A 10 -2.447 3.309 -4.179 1.00 22.15 H new ATOM 164 N ALA A 11 -5.301 4.184 -4.540 1.00 61.14 N ATOM 165 CA ALA A 11 -6.270 5.060 -5.188 1.00 24.23 C ATOM 166 C ALA A 11 -7.123 5.791 -4.157 1.00 51.11 C ATOM 167 O ALA A 11 -7.395 6.983 -4.295 1.00 72.13 O ATOM 168 CB ALA A 11 -7.152 4.261 -6.136 1.00 11.43 C ATOM 0 H ALA A 11 -5.607 3.216 -4.442 1.00 61.14 H new ATOM 0 HA ALA A 11 -5.722 5.807 -5.763 1.00 24.23 H new ATOM 0 HB1 ALA A 11 -7.871 4.927 -6.613 1.00 11.43 H new ATOM 0 HB2 ALA A 11 -6.533 3.790 -6.899 1.00 11.43 H new ATOM 0 HB3 ALA A 11 -7.685 3.493 -5.576 1.00 11.43 H new ATOM 174 N GLY A 12 -7.544 5.068 -3.123 1.00 44.33 N ATOM 175 CA GLY A 12 -8.363 5.665 -2.085 1.00 2.41 C ATOM 176 C GLY A 12 -8.932 4.634 -1.131 1.00 14.30 C ATOM 177 O GLY A 12 -9.028 4.877 0.071 1.00 35.33 O ATOM 0 H GLY A 12 -7.332 4.080 -2.986 1.00 44.33 H new ATOM 0 HA2 GLY A 12 -7.766 6.384 -1.524 1.00 2.41 H new ATOM 0 HA3 GLY A 12 -9.181 6.220 -2.546 1.00 2.41 H new ATOM 181 N GLY A 13 -9.313 3.479 -1.669 1.00 13.34 N ATOM 182 CA GLY A 13 -9.874 2.426 -0.843 1.00 24.31 C ATOM 183 C GLY A 13 -11.129 1.825 -1.443 1.00 34.14 C ATOM 184 O GLY A 13 -12.235 2.309 -1.200 1.00 50.24 O ATOM 0 H GLY A 13 -9.243 3.254 -2.661 1.00 13.34 H new ATOM 0 HA2 GLY A 13 -9.130 1.642 -0.704 1.00 24.31 H new ATOM 0 HA3 GLY A 13 -10.103 2.826 0.145 1.00 24.31 H new ATOM 188 N VAL A 14 -10.960 0.767 -2.230 1.00 10.14 N ATOM 189 CA VAL A 14 -12.089 0.100 -2.867 1.00 21.43 C ATOM 190 C VAL A 14 -12.689 -0.961 -1.950 1.00 41.22 C ATOM 191 O VAL A 14 -13.891 -1.222 -1.989 1.00 5.45 O ATOM 192 CB VAL A 14 -11.674 -0.561 -4.195 1.00 2.12 C ATOM 193 CG1 VAL A 14 -12.884 -1.160 -4.895 1.00 31.25 C ATOM 194 CG2 VAL A 14 -10.972 0.446 -5.094 1.00 14.23 C ATOM 0 H VAL A 14 -10.052 0.354 -2.442 1.00 10.14 H new ATOM 0 HA VAL A 14 -12.837 0.867 -3.069 1.00 21.43 H new ATOM 0 HB VAL A 14 -10.975 -1.368 -3.976 1.00 2.12 H new ATOM 0 HG11 VAL A 14 -12.571 -1.622 -5.831 1.00 31.25 H new ATOM 0 HG12 VAL A 14 -13.340 -1.914 -4.253 1.00 31.25 H new ATOM 0 HG13 VAL A 14 -13.610 -0.374 -5.104 1.00 31.25 H new ATOM 0 HG21 VAL A 14 -10.686 -0.038 -6.028 1.00 14.23 H new ATOM 0 HG22 VAL A 14 -11.646 1.276 -5.307 1.00 14.23 H new ATOM 0 HG23 VAL A 14 -10.081 0.822 -4.592 1.00 14.23 H new ATOM 204 N GLY A 15 -11.842 -1.570 -1.125 1.00 55.11 N ATOM 205 CA GLY A 15 -12.308 -2.595 -0.209 1.00 64.25 C ATOM 206 C GLY A 15 -11.787 -3.973 -0.569 1.00 54.21 C ATOM 207 O GLY A 15 -12.341 -4.986 -0.141 1.00 14.52 O ATOM 0 H GLY A 15 -10.843 -1.372 -1.075 1.00 55.11 H new ATOM 0 HA2 GLY A 15 -11.993 -2.344 0.804 1.00 64.25 H new ATOM 0 HA3 GLY A 15 -13.398 -2.610 -0.209 1.00 64.25 H new ATOM 211 N LYS A 16 -10.720 -4.013 -1.360 1.00 14.22 N ATOM 212 CA LYS A 16 -10.124 -5.276 -1.778 1.00 75.03 C ATOM 213 C LYS A 16 -8.996 -5.684 -0.836 1.00 53.13 C ATOM 214 O LYS A 16 -9.042 -6.751 -0.224 1.00 4.55 O ATOM 215 CB LYS A 16 -9.593 -5.164 -3.209 1.00 50.40 C ATOM 216 CG LYS A 16 -10.560 -4.488 -4.166 1.00 32.42 C ATOM 217 CD LYS A 16 -11.846 -5.285 -4.313 1.00 41.35 C ATOM 218 CE LYS A 16 -12.937 -4.756 -3.395 1.00 73.42 C ATOM 219 NZ LYS A 16 -14.297 -5.007 -3.948 1.00 40.04 N ATOM 0 H LYS A 16 -10.250 -3.184 -1.725 1.00 14.22 H new ATOM 0 HA LYS A 16 -10.898 -6.043 -1.743 1.00 75.03 H new ATOM 0 HB2 LYS A 16 -8.657 -4.606 -3.197 1.00 50.40 H new ATOM 0 HB3 LYS A 16 -9.364 -6.162 -3.582 1.00 50.40 H new ATOM 0 HG2 LYS A 16 -10.791 -3.486 -3.804 1.00 32.42 H new ATOM 0 HG3 LYS A 16 -10.088 -4.374 -5.142 1.00 32.42 H new ATOM 0 HD2 LYS A 16 -12.186 -5.241 -5.348 1.00 41.35 H new ATOM 0 HD3 LYS A 16 -11.654 -6.333 -4.085 1.00 41.35 H new ATOM 0 HE2 LYS A 16 -12.850 -5.229 -2.417 1.00 73.42 H new ATOM 0 HE3 LYS A 16 -12.798 -3.685 -3.245 1.00 73.42 H new ATOM 0 HZ1 LYS A 16 -15.013 -4.632 -3.293 1.00 40.04 H new ATOM 0 HZ2 LYS A 16 -14.390 -4.535 -4.870 1.00 40.04 H new ATOM 0 HZ3 LYS A 16 -14.440 -6.030 -4.068 1.00 40.04 H new ATOM 233 N SER A 17 -7.986 -4.828 -0.725 1.00 1.54 N ATOM 234 CA SER A 17 -6.845 -5.100 0.141 1.00 22.34 C ATOM 235 C SER A 17 -7.306 -5.458 1.551 1.00 1.21 C ATOM 236 O SER A 17 -6.646 -6.220 2.258 1.00 71.40 O ATOM 237 CB SER A 17 -5.913 -3.888 0.189 1.00 22.15 C ATOM 238 OG SER A 17 -5.111 -3.907 1.358 1.00 14.10 O ATOM 0 H SER A 17 -7.934 -3.940 -1.224 1.00 1.54 H new ATOM 0 HA SER A 17 -6.302 -5.950 -0.272 1.00 22.34 H new ATOM 0 HB2 SER A 17 -5.274 -3.881 -0.694 1.00 22.15 H new ATOM 0 HB3 SER A 17 -6.502 -2.971 0.163 1.00 22.15 H new ATOM 0 HG SER A 17 -5.033 -2.998 1.716 1.00 14.10 H new ATOM 244 N HIS A 18 -8.444 -4.901 1.954 1.00 42.02 N ATOM 245 CA HIS A 18 -8.995 -5.161 3.279 1.00 0.30 C ATOM 246 C HIS A 18 -9.095 -6.660 3.542 1.00 62.34 C ATOM 247 O HIS A 18 -8.990 -7.109 4.683 1.00 33.41 O ATOM 248 CB HIS A 18 -10.374 -4.514 3.417 1.00 64.12 C ATOM 249 CG HIS A 18 -10.321 -3.037 3.658 1.00 50.13 C ATOM 250 ND1 HIS A 18 -9.447 -2.198 3.000 1.00 44.30 N ATOM 251 CD2 HIS A 18 -11.043 -2.249 4.489 1.00 24.20 C ATOM 252 CE1 HIS A 18 -9.631 -0.958 3.418 1.00 73.15 C ATOM 253 NE2 HIS A 18 -10.595 -0.962 4.321 1.00 3.10 N ATOM 0 H HIS A 18 -9.002 -4.267 1.382 1.00 42.02 H new ATOM 0 HA HIS A 18 -8.322 -4.725 4.017 1.00 0.30 H new ATOM 0 HB2 HIS A 18 -10.948 -4.706 2.511 1.00 64.12 H new ATOM 0 HB3 HIS A 18 -10.909 -4.989 4.240 1.00 64.12 H new ATOM 0 HD2 HIS A 18 -11.826 -2.572 5.159 1.00 24.20 H new ATOM 0 HE1 HIS A 18 -9.086 -0.089 3.079 1.00 73.15 H new ATOM 0 HE2 HIS A 18 -10.949 -0.142 4.814 1.00 3.10 H new ATOM 261 N VAL A 19 -9.298 -7.430 2.477 1.00 34.44 N ATOM 262 CA VAL A 19 -9.412 -8.879 2.593 1.00 71.43 C ATOM 263 C VAL A 19 -8.095 -9.500 3.045 1.00 41.33 C ATOM 264 O VAL A 19 -8.064 -10.307 3.974 1.00 42.33 O ATOM 265 CB VAL A 19 -9.835 -9.517 1.256 1.00 34.22 C ATOM 266 CG1 VAL A 19 -10.042 -11.015 1.421 1.00 33.10 C ATOM 267 CG2 VAL A 19 -11.096 -8.852 0.724 1.00 2.14 C ATOM 0 H VAL A 19 -9.387 -7.075 1.525 1.00 34.44 H new ATOM 0 HA VAL A 19 -10.179 -9.077 3.341 1.00 71.43 H new ATOM 0 HB VAL A 19 -9.036 -9.362 0.531 1.00 34.22 H new ATOM 0 HG11 VAL A 19 -10.340 -11.448 0.466 1.00 33.10 H new ATOM 0 HG12 VAL A 19 -9.112 -11.476 1.754 1.00 33.10 H new ATOM 0 HG13 VAL A 19 -10.822 -11.195 2.161 1.00 33.10 H new ATOM 0 HG21 VAL A 19 -11.381 -9.315 -0.221 1.00 2.14 H new ATOM 0 HG22 VAL A 19 -11.904 -8.974 1.446 1.00 2.14 H new ATOM 0 HG23 VAL A 19 -10.908 -7.790 0.566 1.00 2.14 H new ATOM 277 N TRP A 20 -7.009 -9.117 2.382 1.00 34.30 N ATOM 278 CA TRP A 20 -5.688 -9.636 2.716 1.00 2.02 C ATOM 279 C TRP A 20 -4.915 -8.643 3.577 1.00 31.14 C ATOM 280 O TRP A 20 -3.742 -8.855 3.887 1.00 74.11 O ATOM 281 CB TRP A 20 -4.901 -9.945 1.441 1.00 11.53 C ATOM 282 CG TRP A 20 -5.690 -10.719 0.429 1.00 22.45 C ATOM 283 CD1 TRP A 20 -6.456 -10.208 -0.579 1.00 30.22 C ATOM 284 CD2 TRP A 20 -5.791 -12.144 0.330 1.00 63.11 C ATOM 285 NE1 TRP A 20 -7.027 -11.229 -1.299 1.00 73.32 N ATOM 286 CE2 TRP A 20 -6.634 -12.427 -0.762 1.00 50.35 C ATOM 287 CE3 TRP A 20 -5.249 -13.209 1.056 1.00 53.54 C ATOM 288 CZ2 TRP A 20 -6.948 -13.729 -1.143 1.00 44.31 C ATOM 289 CZ3 TRP A 20 -5.562 -14.500 0.677 1.00 62.22 C ATOM 290 CH2 TRP A 20 -6.404 -14.752 -0.415 1.00 3.43 C ATOM 0 H TRP A 20 -7.018 -8.449 1.611 1.00 34.30 H new ATOM 0 HA TRP A 20 -5.820 -10.556 3.285 1.00 2.02 H new ATOM 0 HB2 TRP A 20 -4.567 -9.009 0.993 1.00 11.53 H new ATOM 0 HB3 TRP A 20 -4.006 -10.510 1.703 1.00 11.53 H new ATOM 0 HD1 TRP A 20 -6.593 -9.156 -0.781 1.00 30.22 H new ATOM 0 HE1 TRP A 20 -7.644 -11.114 -2.103 1.00 73.32 H new ATOM 0 HE3 TRP A 20 -4.598 -13.026 1.898 1.00 53.54 H new ATOM 0 HZ2 TRP A 20 -7.598 -13.924 -1.983 1.00 44.31 H new ATOM 0 HZ3 TRP A 20 -5.151 -15.330 1.232 1.00 62.22 H new ATOM 0 HH2 TRP A 20 -6.628 -15.773 -0.687 1.00 3.43 H new