USER MOD reduce.3.24.130724 H: found=0, std=0, add=157, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 155 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 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 1 GLN N :NH3+ -115:sc= 0.0827 (180deg=0) USER MOD Single : A 4 THR OG1 : rot 129:sc= 0.0569 USER MOD Single : A 5 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 8 TYR OH : rot 180:sc= 0 USER MOD Single : A 9 TYR OH : rot 180:sc= 0 USER MOD Single : A 12 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 13 MET CE :methyl 142:sc= -0.875 (180deg=-3.46!) USER MOD Single : A 16 SER OG : rot 180:sc= 0 USER MOD Single : A 17 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 19 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLN A 1 1.236 -3.129 -0.082 1.00 32.21 N ATOM 2 CA GLN A 1 1.952 -2.149 -0.890 1.00 63.22 C ATOM 3 C GLN A 1 1.418 -2.126 -2.318 1.00 43.21 C ATOM 4 O GLN A 1 0.771 -3.067 -2.779 1.00 73.11 O ATOM 5 CB GLN A 1 3.450 -2.461 -0.897 1.00 54.21 C ATOM 6 CG GLN A 1 4.213 -1.810 0.244 1.00 4.42 C ATOM 7 CD GLN A 1 4.746 -2.820 1.241 1.00 4.24 C ATOM 8 OE1 GLN A 1 5.839 -3.363 1.067 1.00 12.34 O ATOM 9 NE2 GLN A 1 3.979 -3.076 2.293 1.00 2.20 N ATOM 0 H1 GLN A 1 0.708 -2.640 0.669 1.00 32.21 H new ATOM 0 H2 GLN A 1 0.573 -3.657 -0.684 1.00 32.21 H new ATOM 0 H3 GLN A 1 1.916 -3.789 0.346 1.00 32.21 H new ATOM 0 HA GLN A 1 1.795 -1.165 -0.448 1.00 63.22 H new ATOM 0 HB2 GLN A 1 3.588 -3.541 -0.845 1.00 54.21 H new ATOM 0 HB3 GLN A 1 3.877 -2.130 -1.844 1.00 54.21 H new ATOM 0 HG2 GLN A 1 5.044 -1.233 -0.162 1.00 4.42 H new ATOM 0 HG3 GLN A 1 3.558 -1.107 0.759 1.00 4.42 H new ATOM 0 HE21 GLN A 1 3.081 -2.603 2.397 1.00 2.20 H new ATOM 0 HE22 GLN A 1 4.287 -3.746 2.998 1.00 2.20 H new ATOM 18 N PRO A 2 1.694 -1.027 -3.036 1.00 61.24 N ATOM 19 CA PRO A 2 1.250 -0.856 -4.422 1.00 51.33 C ATOM 20 C PRO A 2 1.981 -1.786 -5.384 1.00 74.54 C ATOM 21 O PRO A 2 2.673 -2.713 -4.962 1.00 71.35 O ATOM 22 CB PRO A 2 1.595 0.604 -4.727 1.00 54.04 C ATOM 23 CG PRO A 2 2.712 0.932 -3.797 1.00 61.13 C ATOM 24 CD PRO A 2 2.461 0.131 -2.549 1.00 11.23 C ATOM 0 HA PRO A 2 0.193 -1.094 -4.543 1.00 51.33 H new ATOM 0 HB2 PRO A 2 1.896 0.731 -5.767 1.00 54.04 H new ATOM 0 HB3 PRO A 2 0.738 1.256 -4.561 1.00 54.04 H new ATOM 0 HG2 PRO A 2 3.675 0.675 -4.238 1.00 61.13 H new ATOM 0 HG3 PRO A 2 2.736 1.999 -3.577 1.00 61.13 H new ATOM 0 HD2 PRO A 2 3.393 -0.175 -2.074 1.00 11.23 H new ATOM 0 HD3 PRO A 2 1.900 0.703 -1.810 1.00 11.23 H new ATOM 32 N PHE A 3 1.824 -1.534 -6.679 1.00 62.31 N ATOM 33 CA PHE A 3 2.469 -2.349 -7.702 1.00 51.12 C ATOM 34 C PHE A 3 1.921 -3.773 -7.686 1.00 70.15 C ATOM 35 O PHE A 3 2.574 -4.709 -8.153 1.00 13.54 O ATOM 36 CB PHE A 3 3.983 -2.372 -7.486 1.00 44.04 C ATOM 37 CG PHE A 3 4.758 -1.748 -8.611 1.00 70.53 C ATOM 38 CD1 PHE A 3 4.548 -0.426 -8.966 1.00 73.23 C ATOM 39 CD2 PHE A 3 5.697 -2.485 -9.316 1.00 23.23 C ATOM 40 CE1 PHE A 3 5.258 0.150 -10.002 1.00 12.44 C ATOM 41 CE2 PHE A 3 6.413 -1.915 -10.352 1.00 35.24 C ATOM 42 CZ PHE A 3 6.193 -0.595 -10.695 1.00 12.31 C ATOM 0 H PHE A 3 1.255 -0.771 -7.045 1.00 62.31 H new ATOM 0 HA PHE A 3 2.254 -1.905 -8.674 1.00 51.12 H new ATOM 0 HB2 PHE A 3 4.218 -1.848 -6.559 1.00 44.04 H new ATOM 0 HB3 PHE A 3 4.308 -3.405 -7.360 1.00 44.04 H new ATOM 0 HD1 PHE A 3 3.820 0.162 -8.426 1.00 73.23 H new ATOM 0 HD2 PHE A 3 5.871 -3.518 -9.052 1.00 23.23 H new ATOM 0 HE1 PHE A 3 5.082 1.181 -10.270 1.00 12.44 H new ATOM 0 HE2 PHE A 3 7.143 -2.500 -10.892 1.00 35.24 H new ATOM 0 HZ PHE A 3 6.751 -0.146 -11.503 1.00 12.31 H new ATOM 52 N THR A 4 0.716 -3.932 -7.147 1.00 21.32 N ATOM 53 CA THR A 4 0.080 -5.240 -7.069 1.00 32.22 C ATOM 54 C THR A 4 -1.193 -5.284 -7.907 1.00 1.21 C ATOM 55 O THR A 4 -1.603 -6.345 -8.378 1.00 75.11 O ATOM 56 CB THR A 4 -0.264 -5.612 -5.614 1.00 21.43 C ATOM 57 OG1 THR A 4 0.438 -4.753 -4.709 1.00 52.55 O ATOM 58 CG2 THR A 4 0.097 -7.063 -5.326 1.00 53.31 C ATOM 0 H THR A 4 0.161 -3.170 -6.758 1.00 21.32 H new ATOM 0 HA THR A 4 0.795 -5.963 -7.462 1.00 32.22 H new ATOM 0 HB THR A 4 -1.338 -5.486 -5.475 1.00 21.43 H new ATOM 0 HG1 THR A 4 -0.194 -4.368 -4.067 1.00 52.55 H new ATOM 0 HG21 THR A 4 -0.155 -7.302 -4.293 1.00 53.31 H new ATOM 0 HG22 THR A 4 -0.461 -7.717 -5.996 1.00 53.31 H new ATOM 0 HG23 THR A 4 1.166 -7.210 -5.482 1.00 53.31 H new ATOM 66 N LYS A 5 -1.816 -4.124 -8.088 1.00 62.41 N ATOM 67 CA LYS A 5 -3.043 -4.029 -8.871 1.00 33.02 C ATOM 68 C LYS A 5 -2.780 -4.359 -10.337 1.00 41.21 C ATOM 69 O LYS A 5 -3.662 -4.848 -11.041 1.00 31.14 O ATOM 70 CB LYS A 5 -3.640 -2.624 -8.752 1.00 65.11 C ATOM 71 CG LYS A 5 -5.152 -2.594 -8.881 1.00 51.22 C ATOM 72 CD LYS A 5 -5.831 -2.738 -7.530 1.00 52.44 C ATOM 73 CE LYS A 5 -7.034 -3.664 -7.605 1.00 60.43 C ATOM 74 NZ LYS A 5 -8.177 -3.031 -8.320 1.00 61.31 N ATOM 0 H LYS A 5 -1.492 -3.237 -7.703 1.00 62.41 H new ATOM 0 HA LYS A 5 -3.754 -4.754 -8.476 1.00 33.02 H new ATOM 0 HB2 LYS A 5 -3.357 -2.198 -7.789 1.00 65.11 H new ATOM 0 HB3 LYS A 5 -3.205 -1.987 -9.522 1.00 65.11 H new ATOM 0 HG2 LYS A 5 -5.460 -1.657 -9.346 1.00 51.22 H new ATOM 0 HG3 LYS A 5 -5.478 -3.399 -9.540 1.00 51.22 H new ATOM 0 HD2 LYS A 5 -5.117 -3.126 -6.803 1.00 52.44 H new ATOM 0 HD3 LYS A 5 -6.147 -1.757 -7.175 1.00 52.44 H new ATOM 0 HE2 LYS A 5 -6.752 -4.585 -8.115 1.00 60.43 H new ATOM 0 HE3 LYS A 5 -7.344 -3.939 -6.597 1.00 60.43 H new ATOM 0 HZ1 LYS A 5 -8.978 -3.694 -8.350 1.00 61.31 H new ATOM 0 HZ2 LYS A 5 -8.463 -2.165 -7.820 1.00 61.31 H new ATOM 0 HZ3 LYS A 5 -7.890 -2.791 -9.290 1.00 61.31 H new ATOM 88 N GLY A 6 -1.559 -4.089 -10.790 1.00 50.13 N ATOM 89 CA GLY A 6 -1.202 -4.365 -12.169 1.00 2.31 C ATOM 90 C GLY A 6 -0.653 -5.765 -12.356 1.00 61.42 C ATOM 91 O GLY A 6 -0.484 -6.227 -13.484 1.00 62.13 O ATOM 0 H GLY A 6 -0.811 -3.684 -10.226 1.00 50.13 H new ATOM 0 HA2 GLY A 6 -2.080 -4.235 -12.802 1.00 2.31 H new ATOM 0 HA3 GLY A 6 -0.460 -3.639 -12.501 1.00 2.31 H new ATOM 95 N ALA A 7 -0.371 -6.443 -11.247 1.00 53.24 N ATOM 96 CA ALA A 7 0.163 -7.798 -11.295 1.00 11.20 C ATOM 97 C ALA A 7 -0.885 -8.783 -11.802 1.00 24.22 C ATOM 98 O ALA A 7 -0.561 -9.912 -12.172 1.00 25.33 O ATOM 99 CB ALA A 7 0.662 -8.216 -9.920 1.00 30.24 C ATOM 0 H ALA A 7 -0.504 -6.075 -10.305 1.00 53.24 H new ATOM 0 HA ALA A 7 1.001 -7.809 -11.992 1.00 11.20 H new ATOM 0 HB1 ALA A 7 1.058 -9.230 -9.970 1.00 30.24 H new ATOM 0 HB2 ALA A 7 1.448 -7.534 -9.596 1.00 30.24 H new ATOM 0 HB3 ALA A 7 -0.163 -8.183 -9.208 1.00 30.24 H new ATOM 105 N TYR A 8 -2.140 -8.349 -11.817 1.00 71.23 N ATOM 106 CA TYR A 8 -3.235 -9.195 -12.277 1.00 15.13 C ATOM 107 C TYR A 8 -3.325 -9.190 -13.800 1.00 20.35 C ATOM 108 O TYR A 8 -3.742 -10.175 -14.411 1.00 43.20 O ATOM 109 CB TYR A 8 -4.560 -8.720 -11.676 1.00 23.20 C ATOM 110 CG TYR A 8 -5.353 -9.825 -11.013 1.00 53.02 C ATOM 111 CD1 TYR A 8 -5.481 -11.071 -11.612 1.00 31.21 C ATOM 112 CD2 TYR A 8 -5.975 -9.620 -9.788 1.00 12.40 C ATOM 113 CE1 TYR A 8 -6.206 -12.081 -11.011 1.00 64.33 C ATOM 114 CE2 TYR A 8 -6.701 -10.625 -9.178 1.00 62.35 C ATOM 115 CZ TYR A 8 -6.814 -11.853 -9.793 1.00 65.45 C ATOM 116 OH TYR A 8 -7.535 -12.859 -9.191 1.00 23.14 O ATOM 0 H TYR A 8 -2.425 -7.417 -11.516 1.00 71.23 H new ATOM 0 HA TYR A 8 -3.037 -10.214 -11.946 1.00 15.13 H new ATOM 0 HB2 TYR A 8 -4.358 -7.939 -10.943 1.00 23.20 H new ATOM 0 HB3 TYR A 8 -5.166 -8.270 -12.463 1.00 23.20 H new ATOM 0 HD1 TYR A 8 -5.005 -11.253 -12.564 1.00 31.21 H new ATOM 0 HD2 TYR A 8 -5.890 -8.658 -9.304 1.00 12.40 H new ATOM 0 HE1 TYR A 8 -6.297 -13.044 -11.491 1.00 64.33 H new ATOM 0 HE2 TYR A 8 -7.177 -10.449 -8.225 1.00 62.35 H new ATOM 0 HH TYR A 8 -7.898 -12.537 -8.339 1.00 23.14 H new ATOM 126 N TYR A 9 -2.932 -8.075 -14.405 1.00 63.15 N ATOM 127 CA TYR A 9 -2.968 -7.941 -15.857 1.00 20.21 C ATOM 128 C TYR A 9 -2.009 -8.926 -16.520 1.00 55.31 C ATOM 129 O TYR A 9 -2.406 -9.707 -17.386 1.00 4.14 O ATOM 130 CB TYR A 9 -2.610 -6.511 -16.268 1.00 1.25 C ATOM 131 CG TYR A 9 -3.449 -5.982 -17.409 1.00 3.44 C ATOM 132 CD1 TYR A 9 -4.693 -5.410 -17.176 1.00 4.02 C ATOM 133 CD2 TYR A 9 -2.994 -6.051 -18.720 1.00 33.40 C ATOM 134 CE1 TYR A 9 -5.462 -4.926 -18.216 1.00 45.20 C ATOM 135 CE2 TYR A 9 -3.755 -5.569 -19.767 1.00 11.44 C ATOM 136 CZ TYR A 9 -4.988 -5.007 -19.510 1.00 12.14 C ATOM 137 OH TYR A 9 -5.751 -4.524 -20.549 1.00 33.34 O ATOM 0 H TYR A 9 -2.585 -7.251 -13.913 1.00 63.15 H new ATOM 0 HA TYR A 9 -3.981 -8.166 -16.191 1.00 20.21 H new ATOM 0 HB2 TYR A 9 -2.728 -5.854 -15.406 1.00 1.25 H new ATOM 0 HB3 TYR A 9 -1.559 -6.476 -16.554 1.00 1.25 H new ATOM 0 HD1 TYR A 9 -5.065 -5.343 -16.164 1.00 4.02 H new ATOM 0 HD2 TYR A 9 -2.028 -6.489 -18.924 1.00 33.40 H new ATOM 0 HE1 TYR A 9 -6.429 -4.487 -18.018 1.00 45.20 H new ATOM 0 HE2 TYR A 9 -3.387 -5.632 -20.780 1.00 11.44 H new ATOM 0 HH TYR A 9 -5.273 -4.656 -21.395 1.00 33.34 H new ATOM 147 N ILE A 10 -0.747 -8.883 -16.107 1.00 31.53 N ATOM 148 CA ILE A 10 0.267 -9.773 -16.658 1.00 3.43 C ATOM 149 C ILE A 10 -0.119 -11.234 -16.464 1.00 43.22 C ATOM 150 O ILE A 10 0.293 -12.104 -17.232 1.00 14.43 O ATOM 151 CB ILE A 10 1.643 -9.526 -16.012 1.00 64.14 C ATOM 152 CG1 ILE A 10 2.061 -8.065 -16.189 1.00 10.30 C ATOM 153 CG2 ILE A 10 2.686 -10.457 -16.614 1.00 32.15 C ATOM 154 CD1 ILE A 10 1.977 -7.253 -14.916 1.00 51.15 C ATOM 0 H ILE A 10 -0.402 -8.241 -15.393 1.00 31.53 H new ATOM 0 HA ILE A 10 0.331 -9.556 -17.724 1.00 3.43 H new ATOM 0 HB ILE A 10 1.569 -9.736 -14.945 1.00 64.14 H new ATOM 0 HG12 ILE A 10 3.084 -8.031 -16.565 1.00 10.30 H new ATOM 0 HG13 ILE A 10 1.428 -7.604 -16.947 1.00 10.30 H new ATOM 0 HG21 ILE A 10 3.653 -10.270 -16.147 1.00 32.15 H new ATOM 0 HG22 ILE A 10 2.393 -11.492 -16.440 1.00 32.15 H new ATOM 0 HG23 ILE A 10 2.760 -10.276 -17.686 1.00 32.15 H new ATOM 0 HD11 ILE A 10 2.288 -6.228 -15.117 1.00 51.15 H new ATOM 0 HD12 ILE A 10 0.950 -7.255 -14.550 1.00 51.15 H new ATOM 0 HD13 ILE A 10 2.632 -7.690 -14.162 1.00 51.15 H new ATOM 166 N GLY A 11 -0.914 -11.499 -15.432 1.00 62.32 N ATOM 167 CA GLY A 11 -1.345 -12.857 -15.155 1.00 53.25 C ATOM 168 C GLY A 11 -1.981 -13.520 -16.362 1.00 12.11 C ATOM 169 O GLY A 11 -1.960 -14.744 -16.490 1.00 72.43 O ATOM 0 H GLY A 11 -1.268 -10.797 -14.782 1.00 62.32 H new ATOM 0 HA2 GLY A 11 -0.489 -13.447 -14.829 1.00 53.25 H new ATOM 0 HA3 GLY A 11 -2.058 -12.848 -14.331 1.00 53.25 H new ATOM 173 N LYS A 12 -2.551 -12.710 -17.247 1.00 74.23 N ATOM 174 CA LYS A 12 -3.199 -13.223 -18.450 1.00 24.32 C ATOM 175 C LYS A 12 -2.347 -12.950 -19.685 1.00 75.11 C ATOM 176 O LYS A 12 -2.431 -13.669 -20.680 1.00 14.25 O ATOM 177 CB LYS A 12 -4.582 -12.592 -18.619 1.00 44.33 C ATOM 178 CG LYS A 12 -5.681 -13.601 -18.902 1.00 13.23 C ATOM 179 CD LYS A 12 -7.059 -12.996 -18.692 1.00 41.20 C ATOM 180 CE LYS A 12 -8.156 -14.032 -18.879 1.00 33.31 C ATOM 181 NZ LYS A 12 -8.407 -14.321 -20.318 1.00 11.22 N ATOM 0 H LYS A 12 -2.578 -11.695 -17.155 1.00 74.23 H new ATOM 0 HA LYS A 12 -3.312 -14.302 -18.340 1.00 24.32 H new ATOM 0 HB2 LYS A 12 -4.833 -12.039 -17.714 1.00 44.33 H new ATOM 0 HB3 LYS A 12 -4.545 -11.869 -19.434 1.00 44.33 H new ATOM 0 HG2 LYS A 12 -5.592 -13.959 -19.928 1.00 13.23 H new ATOM 0 HG3 LYS A 12 -5.559 -14.466 -18.250 1.00 13.23 H new ATOM 0 HD2 LYS A 12 -7.123 -12.573 -17.689 1.00 41.20 H new ATOM 0 HD3 LYS A 12 -7.208 -12.176 -19.394 1.00 41.20 H new ATOM 0 HE2 LYS A 12 -7.877 -14.953 -18.367 1.00 33.31 H new ATOM 0 HE3 LYS A 12 -9.075 -13.675 -18.415 1.00 33.31 H new ATOM 0 HZ1 LYS A 12 -9.161 -15.032 -20.403 1.00 11.22 H new ATOM 0 HZ2 LYS A 12 -8.698 -13.448 -20.802 1.00 11.22 H new ATOM 0 HZ3 LYS A 12 -7.537 -14.686 -20.756 1.00 11.22 H new ATOM 195 N MET A 13 -1.527 -11.906 -19.613 1.00 60.11 N ATOM 196 CA MET A 13 -0.658 -11.540 -20.725 1.00 60.24 C ATOM 197 C MET A 13 0.280 -12.688 -21.084 1.00 53.03 C ATOM 198 O MET A 13 0.790 -12.759 -22.202 1.00 63.22 O ATOM 199 CB MET A 13 0.155 -10.292 -20.376 1.00 74.44 C ATOM 200 CG MET A 13 1.023 -9.792 -21.519 1.00 1.22 C ATOM 201 SD MET A 13 2.747 -10.293 -21.351 1.00 71.11 S ATOM 202 CE MET A 13 3.279 -9.230 -20.012 1.00 21.51 C ATOM 0 H MET A 13 -1.446 -11.299 -18.797 1.00 60.11 H new ATOM 0 HA MET A 13 -1.287 -11.325 -21.589 1.00 60.24 H new ATOM 0 HB2 MET A 13 -0.527 -9.497 -20.074 1.00 74.44 H new ATOM 0 HB3 MET A 13 0.790 -10.511 -19.517 1.00 74.44 H new ATOM 0 HG2 MET A 13 0.629 -10.170 -22.462 1.00 1.22 H new ATOM 0 HG3 MET A 13 0.967 -8.704 -21.564 1.00 1.22 H new ATOM 0 HE1 MET A 13 3.960 -9.778 -19.361 1.00 21.51 H new ATOM 0 HE2 MET A 13 3.791 -8.359 -20.421 1.00 21.51 H new ATOM 0 HE3 MET A 13 2.411 -8.905 -19.438 1.00 21.51 H new ATOM 212 N VAL A 14 0.502 -13.585 -20.129 1.00 72.34 N ATOM 213 CA VAL A 14 1.378 -14.730 -20.345 1.00 33.21 C ATOM 214 C VAL A 14 0.686 -15.800 -21.184 1.00 63.13 C ATOM 215 O VAL A 14 1.334 -16.519 -21.945 1.00 3.11 O ATOM 216 CB VAL A 14 1.828 -15.352 -19.010 1.00 72.13 C ATOM 217 CG1 VAL A 14 2.819 -16.480 -19.253 1.00 63.04 C ATOM 218 CG2 VAL A 14 2.429 -14.289 -18.104 1.00 4.53 C ATOM 0 H VAL A 14 0.087 -13.541 -19.198 1.00 72.34 H new ATOM 0 HA VAL A 14 2.254 -14.363 -20.880 1.00 33.21 H new ATOM 0 HB VAL A 14 0.954 -15.771 -18.511 1.00 72.13 H new ATOM 0 HG11 VAL A 14 3.125 -16.907 -18.298 1.00 63.04 H new ATOM 0 HG12 VAL A 14 2.349 -17.252 -19.862 1.00 63.04 H new ATOM 0 HG13 VAL A 14 3.694 -16.090 -19.773 1.00 63.04 H new ATOM 0 HG21 VAL A 14 2.742 -14.746 -17.165 1.00 4.53 H new ATOM 0 HG22 VAL A 14 3.293 -13.839 -18.594 1.00 4.53 H new ATOM 0 HG23 VAL A 14 1.684 -13.519 -17.903 1.00 4.53 H new ATOM 228 N TRP A 15 -0.630 -15.900 -21.038 1.00 42.45 N ATOM 229 CA TRP A 15 -1.409 -16.880 -21.784 1.00 64.41 C ATOM 230 C TRP A 15 -2.006 -16.260 -23.042 1.00 32.30 C ATOM 231 O TRP A 15 -2.973 -16.778 -23.601 1.00 62.43 O ATOM 232 CB TRP A 15 -2.522 -17.453 -20.904 1.00 74.11 C ATOM 233 CG TRP A 15 -2.250 -18.850 -20.435 1.00 51.52 C ATOM 234 CD1 TRP A 15 -2.091 -19.264 -19.143 1.00 65.02 C ATOM 235 CD2 TRP A 15 -2.105 -20.015 -21.253 1.00 65.11 C ATOM 236 NE1 TRP A 15 -1.855 -20.617 -19.110 1.00 75.31 N ATOM 237 CE2 TRP A 15 -1.859 -21.102 -20.391 1.00 0.32 C ATOM 238 CE3 TRP A 15 -2.159 -20.247 -22.631 1.00 24.13 C ATOM 239 CZ2 TRP A 15 -1.668 -22.398 -20.862 1.00 43.44 C ATOM 240 CZ3 TRP A 15 -1.969 -21.534 -23.096 1.00 53.24 C ATOM 241 CH2 TRP A 15 -1.727 -22.596 -22.215 1.00 44.30 C ATOM 0 H TRP A 15 -1.180 -15.314 -20.410 1.00 42.45 H new ATOM 0 HA TRP A 15 -0.740 -17.687 -22.084 1.00 64.41 H new ATOM 0 HB2 TRP A 15 -2.659 -16.807 -20.037 1.00 74.11 H new ATOM 0 HB3 TRP A 15 -3.459 -17.441 -21.461 1.00 74.11 H new ATOM 0 HD1 TRP A 15 -2.143 -18.623 -18.276 1.00 65.02 H new ATOM 0 HE1 TRP A 15 -1.702 -21.171 -18.267 1.00 75.31 H new ATOM 0 HE3 TRP A 15 -2.346 -19.435 -23.319 1.00 24.13 H new ATOM 0 HZ2 TRP A 15 -1.480 -23.218 -20.184 1.00 43.44 H new ATOM 0 HZ3 TRP A 15 -2.008 -21.725 -24.158 1.00 53.24 H new ATOM 0 HH2 TRP A 15 -1.584 -23.590 -22.611 1.00 44.30 H new ATOM 252 N SER A 16 -1.424 -15.150 -23.484 1.00 11.55 N ATOM 253 CA SER A 16 -1.901 -14.458 -24.674 1.00 14.30 C ATOM 254 C SER A 16 -1.098 -14.872 -25.903 1.00 5.45 C ATOM 255 O SER A 16 -0.980 -14.115 -26.866 1.00 25.43 O ATOM 256 CB SER A 16 -1.813 -12.943 -24.478 1.00 41.04 C ATOM 257 OG SER A 16 -3.066 -12.324 -24.712 1.00 53.13 O ATOM 0 H SER A 16 -0.620 -14.711 -23.035 1.00 11.55 H new ATOM 0 HA SER A 16 -2.943 -14.737 -24.833 1.00 14.30 H new ATOM 0 HB2 SER A 16 -1.479 -12.723 -23.464 1.00 41.04 H new ATOM 0 HB3 SER A 16 -1.067 -12.528 -25.156 1.00 41.04 H new ATOM 0 HG SER A 16 -2.983 -11.357 -24.579 1.00 53.13 H new ATOM 263 N LYS A 17 -0.544 -16.079 -25.859 1.00 72.11 N ATOM 264 CA LYS A 17 0.248 -16.598 -26.968 1.00 3.41 C ATOM 265 C LYS A 17 0.366 -18.117 -26.890 1.00 55.31 C ATOM 266 O LYS A 17 1.322 -18.702 -27.394 1.00 22.43 O ATOM 267 CB LYS A 17 1.643 -15.967 -26.963 1.00 21.52 C ATOM 268 CG LYS A 17 2.248 -15.817 -28.347 1.00 42.14 C ATOM 269 CD LYS A 17 3.766 -15.860 -28.300 1.00 42.24 C ATOM 270 CE LYS A 17 4.382 -15.040 -29.425 1.00 74.14 C ATOM 271 NZ LYS A 17 5.429 -14.107 -28.923 1.00 14.22 N ATOM 0 H LYS A 17 -0.629 -16.716 -25.067 1.00 72.11 H new ATOM 0 HA LYS A 17 -0.260 -16.338 -27.897 1.00 3.41 H new ATOM 0 HB2 LYS A 17 1.587 -14.986 -26.492 1.00 21.52 H new ATOM 0 HB3 LYS A 17 2.306 -16.577 -26.350 1.00 21.52 H new ATOM 0 HG2 LYS A 17 1.880 -16.614 -28.994 1.00 42.14 H new ATOM 0 HG3 LYS A 17 1.923 -14.874 -28.787 1.00 42.14 H new ATOM 0 HD2 LYS A 17 4.112 -15.479 -27.339 1.00 42.24 H new ATOM 0 HD3 LYS A 17 4.104 -16.894 -28.374 1.00 42.24 H new ATOM 0 HE2 LYS A 17 4.818 -15.710 -30.166 1.00 74.14 H new ATOM 0 HE3 LYS A 17 3.601 -14.472 -29.930 1.00 74.14 H new ATOM 0 HZ1 LYS A 17 5.824 -13.567 -29.719 1.00 14.22 H new ATOM 0 HZ2 LYS A 17 5.008 -13.451 -28.235 1.00 14.22 H new ATOM 0 HZ3 LYS A 17 6.187 -14.651 -28.464 1.00 14.22 H new ATOM 285 N GLY A 18 -0.617 -18.749 -26.257 1.00 33.54 N ATOM 286 CA GLY A 18 -0.607 -20.195 -26.125 1.00 65.24 C ATOM 287 C GLY A 18 0.553 -20.692 -25.286 1.00 22.11 C ATOM 288 O GLY A 18 1.099 -21.766 -25.541 1.00 33.02 O ATOM 0 H GLY A 18 -1.421 -18.286 -25.833 1.00 33.54 H new ATOM 0 HA2 GLY A 18 -1.544 -20.522 -25.674 1.00 65.24 H new ATOM 0 HA3 GLY A 18 -0.555 -20.647 -27.116 1.00 65.24 H new ATOM 292 N TYR A 19 0.931 -19.910 -24.281 1.00 5.43 N ATOM 293 CA TYR A 19 2.037 -20.276 -23.402 1.00 50.44 C ATOM 294 C TYR A 19 1.929 -19.553 -22.063 1.00 42.20 C ATOM 295 O TYR A 19 0.864 -19.518 -21.450 1.00 21.24 O ATOM 296 CB TYR A 19 3.374 -19.944 -24.067 1.00 61.22 C ATOM 297 CG TYR A 19 3.855 -21.011 -25.025 1.00 4.15 C ATOM 298 CD1 TYR A 19 4.064 -22.316 -24.595 1.00 51.12 C ATOM 299 CD2 TYR A 19 4.100 -20.714 -26.360 1.00 53.23 C ATOM 300 CE1 TYR A 19 4.503 -23.292 -25.467 1.00 45.02 C ATOM 301 CE2 TYR A 19 4.539 -21.686 -27.239 1.00 51.50 C ATOM 302 CZ TYR A 19 4.739 -22.973 -26.787 1.00 42.22 C ATOM 303 OH TYR A 19 5.176 -23.944 -27.659 1.00 31.15 O ATOM 0 H TYR A 19 0.489 -19.019 -24.054 1.00 5.43 H new ATOM 0 HA TYR A 19 1.985 -21.350 -23.220 1.00 50.44 H new ATOM 0 HB2 TYR A 19 3.278 -19.001 -24.605 1.00 61.22 H new ATOM 0 HB3 TYR A 19 4.128 -19.795 -23.294 1.00 61.22 H new ATOM 0 HD1 TYR A 19 3.880 -22.571 -23.562 1.00 51.12 H new ATOM 0 HD2 TYR A 19 3.945 -19.707 -26.717 1.00 53.23 H new ATOM 0 HE1 TYR A 19 4.661 -24.301 -25.116 1.00 45.02 H new ATOM 0 HE2 TYR A 19 4.724 -21.439 -28.274 1.00 51.50 H new ATOM 0 HH TYR A 19 5.293 -23.554 -28.551 1.00 31.15 H new TER 313 TYR A 19