USER MOD reduce.3.24.130724 H: found=0, std=0, add=160, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 161 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 7 SER OG : rot 88:sc= 0.0202 USER MOD Single : A 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 12 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 14 ASN : amide:sc= -0.171 X(o=-0.17,f=0) USER MOD Single : A 15 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 19 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 37 N LEU A 3 -10.055 -4.675 4.498 1.00 0.00 N ATOM 38 CA LEU A 3 -9.773 -3.263 4.268 1.00 0.00 C ATOM 39 C LEU A 3 -8.396 -2.891 4.807 1.00 0.00 C ATOM 40 O LEU A 3 -7.610 -2.231 4.126 1.00 0.00 O ATOM 41 CB LEU A 3 -10.846 -2.393 4.926 1.00 0.00 C ATOM 42 CG LEU A 3 -10.702 -0.890 4.680 1.00 0.00 C ATOM 43 CD1 LEU A 3 -12.068 -0.224 4.631 1.00 0.00 C ATOM 44 CD2 LEU A 3 -9.835 -0.254 5.756 1.00 0.00 C ATOM 0 HA LEU A 3 -9.783 -3.085 3.193 1.00 0.00 H new ATOM 0 HB2 LEU A 3 -11.823 -2.713 4.565 1.00 0.00 H new ATOM 0 HB3 LEU A 3 -10.829 -2.573 6.001 1.00 0.00 H new ATOM 0 HG LEU A 3 -10.215 -0.744 3.716 1.00 0.00 H new ATOM 0 HD11 LEU A 3 -11.946 0.845 4.455 1.00 0.00 H new ATOM 0 HD12 LEU A 3 -12.656 -0.660 3.823 1.00 0.00 H new ATOM 0 HD13 LEU A 3 -12.583 -0.379 5.579 1.00 0.00 H new ATOM 0 HD21 LEU A 3 -9.744 0.815 5.565 1.00 0.00 H new ATOM 0 HD22 LEU A 3 -10.294 -0.410 6.732 1.00 0.00 H new ATOM 0 HD23 LEU A 3 -8.845 -0.711 5.743 1.00 0.00 H new ATOM 56 N ASP A 4 -8.110 -3.319 6.032 1.00 0.00 N ATOM 57 CA ASP A 4 -6.825 -3.031 6.660 1.00 0.00 C ATOM 58 C ASP A 4 -5.678 -3.567 5.810 1.00 0.00 C ATOM 59 O ASP A 4 -4.605 -2.966 5.745 1.00 0.00 O ATOM 60 CB ASP A 4 -6.769 -3.645 8.060 1.00 0.00 C ATOM 61 CG ASP A 4 -7.746 -2.991 9.016 1.00 0.00 C ATOM 62 OD1 ASP A 4 -7.570 -1.792 9.320 1.00 0.00 O ATOM 63 OD2 ASP A 4 -8.690 -3.678 9.463 1.00 0.00 O ATOM 0 H ASP A 4 -8.749 -3.866 6.609 1.00 0.00 H new ATOM 0 HA ASP A 4 -6.720 -1.949 6.743 1.00 0.00 H new ATOM 0 HB2 ASP A 4 -6.986 -4.711 7.995 1.00 0.00 H new ATOM 0 HB3 ASP A 4 -5.758 -3.549 8.456 1.00 0.00 H new ATOM 68 N VAL A 5 -5.914 -4.700 5.157 1.00 0.00 N ATOM 69 CA VAL A 5 -4.905 -5.317 4.306 1.00 0.00 C ATOM 70 C VAL A 5 -4.847 -4.632 2.946 1.00 0.00 C ATOM 71 O VAL A 5 -3.772 -4.274 2.466 1.00 0.00 O ATOM 72 CB VAL A 5 -5.181 -6.818 4.104 1.00 0.00 C ATOM 73 CG1 VAL A 5 -4.035 -7.478 3.352 1.00 0.00 C ATOM 74 CG2 VAL A 5 -5.414 -7.498 5.443 1.00 0.00 C ATOM 0 H VAL A 5 -6.796 -5.210 5.201 1.00 0.00 H new ATOM 0 HA VAL A 5 -3.946 -5.200 4.811 1.00 0.00 H new ATOM 0 HB VAL A 5 -6.084 -6.927 3.504 1.00 0.00 H new ATOM 0 HG11 VAL A 5 -4.250 -8.538 3.220 1.00 0.00 H new ATOM 0 HG12 VAL A 5 -3.921 -7.006 2.376 1.00 0.00 H new ATOM 0 HG13 VAL A 5 -3.112 -7.363 3.921 1.00 0.00 H new ATOM 0 HG21 VAL A 5 -5.608 -8.559 5.284 1.00 0.00 H new ATOM 0 HG22 VAL A 5 -4.530 -7.381 6.069 1.00 0.00 H new ATOM 0 HG23 VAL A 5 -6.272 -7.043 5.938 1.00 0.00 H new ATOM 84 N ALA A 6 -6.012 -4.444 2.334 1.00 0.00 N ATOM 85 CA ALA A 6 -6.090 -3.793 1.034 1.00 0.00 C ATOM 86 C ALA A 6 -5.597 -2.355 1.125 1.00 0.00 C ATOM 87 O ALA A 6 -5.036 -1.816 0.170 1.00 0.00 O ATOM 88 CB ALA A 6 -7.515 -3.835 0.504 1.00 0.00 C ATOM 0 H ALA A 6 -6.912 -4.733 2.717 1.00 0.00 H new ATOM 0 HA ALA A 6 -5.447 -4.333 0.339 1.00 0.00 H new ATOM 0 HB1 ALA A 6 -7.556 -3.344 -0.468 1.00 0.00 H new ATOM 0 HB2 ALA A 6 -7.834 -4.872 0.401 1.00 0.00 H new ATOM 0 HB3 ALA A 6 -8.177 -3.319 1.199 1.00 0.00 H new ATOM 94 N SER A 7 -5.801 -1.739 2.285 1.00 0.00 N ATOM 95 CA SER A 7 -5.369 -0.366 2.508 1.00 0.00 C ATOM 96 C SER A 7 -3.877 -0.320 2.811 1.00 0.00 C ATOM 97 O SER A 7 -3.181 0.615 2.415 1.00 0.00 O ATOM 98 CB SER A 7 -6.158 0.262 3.658 1.00 0.00 C ATOM 99 OG SER A 7 -7.450 0.659 3.234 1.00 0.00 O ATOM 0 H SER A 7 -6.263 -2.170 3.085 1.00 0.00 H new ATOM 0 HA SER A 7 -5.559 0.206 1.600 1.00 0.00 H new ATOM 0 HB2 SER A 7 -6.244 -0.453 4.477 1.00 0.00 H new ATOM 0 HB3 SER A 7 -5.617 1.126 4.045 1.00 0.00 H new ATOM 0 HG SER A 7 -8.071 -0.093 3.331 1.00 0.00 H new ATOM 105 N GLU A 8 -3.390 -1.340 3.512 1.00 0.00 N ATOM 106 CA GLU A 8 -1.978 -1.418 3.860 1.00 0.00 C ATOM 107 C GLU A 8 -1.135 -1.652 2.611 1.00 0.00 C ATOM 108 O GLU A 8 -0.073 -1.052 2.445 1.00 0.00 O ATOM 109 CB GLU A 8 -1.741 -2.543 4.870 1.00 0.00 C ATOM 110 CG GLU A 8 -0.276 -2.746 5.224 1.00 0.00 C ATOM 111 CD GLU A 8 -0.045 -2.853 6.719 1.00 0.00 C ATOM 112 OE1 GLU A 8 -0.766 -2.177 7.481 1.00 0.00 O ATOM 113 OE2 GLU A 8 0.859 -3.613 7.127 1.00 0.00 O ATOM 0 H GLU A 8 -3.952 -2.122 3.849 1.00 0.00 H new ATOM 0 HA GLU A 8 -1.681 -0.471 4.311 1.00 0.00 H new ATOM 0 HB2 GLU A 8 -2.299 -2.326 5.781 1.00 0.00 H new ATOM 0 HB3 GLU A 8 -2.140 -3.473 4.465 1.00 0.00 H new ATOM 0 HG2 GLU A 8 0.089 -3.651 4.738 1.00 0.00 H new ATOM 0 HG3 GLU A 8 0.308 -1.915 4.829 1.00 0.00 H new ATOM 120 N PHE A 9 -1.622 -2.522 1.732 1.00 0.00 N ATOM 121 CA PHE A 9 -0.920 -2.832 0.494 1.00 0.00 C ATOM 122 C PHE A 9 -0.875 -1.612 -0.419 1.00 0.00 C ATOM 123 O PHE A 9 0.063 -1.441 -1.196 1.00 0.00 O ATOM 124 CB PHE A 9 -1.599 -4.000 -0.224 1.00 0.00 C ATOM 125 CG PHE A 9 -1.070 -5.345 0.185 1.00 0.00 C ATOM 126 CD1 PHE A 9 -1.042 -5.716 1.520 1.00 0.00 C ATOM 127 CD2 PHE A 9 -0.601 -6.238 -0.765 1.00 0.00 C ATOM 128 CE1 PHE A 9 -0.555 -6.954 1.899 1.00 0.00 C ATOM 129 CE2 PHE A 9 -0.113 -7.477 -0.392 1.00 0.00 C ATOM 130 CZ PHE A 9 -0.091 -7.834 0.942 1.00 0.00 C ATOM 0 H PHE A 9 -2.501 -3.025 1.855 1.00 0.00 H new ATOM 0 HA PHE A 9 0.102 -3.117 0.743 1.00 0.00 H new ATOM 0 HB2 PHE A 9 -2.670 -3.964 -0.026 1.00 0.00 H new ATOM 0 HB3 PHE A 9 -1.470 -3.879 -1.300 1.00 0.00 H new ATOM 0 HD1 PHE A 9 -1.404 -5.031 2.272 1.00 0.00 H new ATOM 0 HD2 PHE A 9 -0.617 -5.963 -1.809 1.00 0.00 H new ATOM 0 HE1 PHE A 9 -0.538 -7.232 2.943 1.00 0.00 H new ATOM 0 HE2 PHE A 9 0.250 -8.164 -1.142 1.00 0.00 H new ATOM 0 HZ PHE A 9 0.289 -8.801 1.236 1.00 0.00 H new ATOM 140 N ARG A 10 -1.894 -0.764 -0.316 1.00 0.00 N ATOM 141 CA ARG A 10 -1.964 0.444 -1.129 1.00 0.00 C ATOM 142 C ARG A 10 -0.947 1.470 -0.647 1.00 0.00 C ATOM 143 O ARG A 10 -0.328 2.169 -1.448 1.00 0.00 O ATOM 144 CB ARG A 10 -3.373 1.038 -1.080 1.00 0.00 C ATOM 145 CG ARG A 10 -4.323 0.442 -2.105 1.00 0.00 C ATOM 146 CD ARG A 10 -5.753 0.896 -1.870 1.00 0.00 C ATOM 147 NE ARG A 10 -6.722 -0.149 -2.193 1.00 0.00 N ATOM 148 CZ ARG A 10 -6.980 -0.564 -3.431 1.00 0.00 C ATOM 149 NH1 ARG A 10 -6.344 -0.027 -4.465 1.00 0.00 N ATOM 150 NH2 ARG A 10 -7.876 -1.520 -3.637 1.00 0.00 N ATOM 0 H ARG A 10 -2.680 -0.891 0.321 1.00 0.00 H new ATOM 0 HA ARG A 10 -1.731 0.179 -2.160 1.00 0.00 H new ATOM 0 HB2 ARG A 10 -3.787 0.887 -0.083 1.00 0.00 H new ATOM 0 HB3 ARG A 10 -3.310 2.114 -1.239 1.00 0.00 H new ATOM 0 HG2 ARG A 10 -4.008 0.733 -3.107 1.00 0.00 H new ATOM 0 HG3 ARG A 10 -4.273 -0.646 -2.059 1.00 0.00 H new ATOM 0 HD2 ARG A 10 -5.873 1.191 -0.827 1.00 0.00 H new ATOM 0 HD3 ARG A 10 -5.957 1.779 -2.476 1.00 0.00 H new ATOM 0 HE ARG A 10 -7.231 -0.586 -1.424 1.00 0.00 H new ATOM 0 HH11 ARG A 10 -5.653 0.708 -4.313 1.00 0.00 H new ATOM 0 HH12 ARG A 10 -6.546 -0.349 -5.411 1.00 0.00 H new ATOM 0 HH21 ARG A 10 -8.367 -1.937 -2.847 1.00 0.00 H new ATOM 0 HH22 ARG A 10 -8.074 -1.838 -4.586 1.00 0.00 H new ATOM 164 N LYS A 11 -0.774 1.548 0.668 1.00 0.00 N ATOM 165 CA LYS A 11 0.177 2.481 1.259 1.00 0.00 C ATOM 166 C LYS A 11 1.604 2.082 0.903 1.00 0.00 C ATOM 167 O LYS A 11 2.481 2.932 0.759 1.00 0.00 O ATOM 168 CB LYS A 11 0.007 2.524 2.778 1.00 0.00 C ATOM 169 CG LYS A 11 -1.070 3.492 3.242 1.00 0.00 C ATOM 170 CD LYS A 11 -0.615 4.297 4.449 1.00 0.00 C ATOM 171 CE LYS A 11 -1.749 4.508 5.439 1.00 0.00 C ATOM 172 NZ LYS A 11 -1.706 5.863 6.053 1.00 0.00 N ATOM 0 H LYS A 11 -1.280 0.976 1.344 1.00 0.00 H new ATOM 0 HA LYS A 11 -0.019 3.475 0.856 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -0.236 1.524 3.137 1.00 0.00 H new ATOM 0 HB3 LYS A 11 0.957 2.804 3.234 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -1.327 4.169 2.428 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -1.975 2.938 3.493 1.00 0.00 H new ATOM 0 HD2 LYS A 11 0.208 3.781 4.942 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -0.234 5.264 4.120 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -2.704 4.370 4.932 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -1.692 3.753 6.223 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -2.496 5.966 6.722 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 -0.806 5.987 6.559 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -1.786 6.584 5.308 1.00 0.00 H new ATOM 186 N LYS A 12 1.825 0.779 0.755 1.00 0.00 N ATOM 187 CA LYS A 12 3.142 0.264 0.407 1.00 0.00 C ATOM 188 C LYS A 12 3.494 0.627 -1.031 1.00 0.00 C ATOM 189 O LYS A 12 4.622 1.024 -1.326 1.00 0.00 O ATOM 190 CB LYS A 12 3.183 -1.254 0.586 1.00 0.00 C ATOM 191 CG LYS A 12 2.941 -1.704 2.018 1.00 0.00 C ATOM 192 CD LYS A 12 3.868 -2.843 2.406 1.00 0.00 C ATOM 193 CE LYS A 12 4.326 -2.720 3.851 1.00 0.00 C ATOM 194 NZ LYS A 12 5.335 -3.757 4.205 1.00 0.00 N ATOM 0 H LYS A 12 1.109 0.062 0.871 1.00 0.00 H new ATOM 0 HA LYS A 12 3.875 0.719 1.073 1.00 0.00 H new ATOM 0 HB2 LYS A 12 2.432 -1.708 -0.061 1.00 0.00 H new ATOM 0 HB3 LYS A 12 4.154 -1.624 0.257 1.00 0.00 H new ATOM 0 HG2 LYS A 12 3.092 -0.863 2.695 1.00 0.00 H new ATOM 0 HG3 LYS A 12 1.905 -2.022 2.131 1.00 0.00 H new ATOM 0 HD2 LYS A 12 3.356 -3.795 2.265 1.00 0.00 H new ATOM 0 HD3 LYS A 12 4.736 -2.848 1.747 1.00 0.00 H new ATOM 0 HE2 LYS A 12 4.751 -1.730 4.014 1.00 0.00 H new ATOM 0 HE3 LYS A 12 3.465 -2.810 4.513 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 5.621 -3.638 5.198 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 4.922 -4.702 4.074 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 6.168 -3.655 3.590 1.00 0.00 H new ATOM 208 N TRP A 13 2.517 0.492 -1.921 1.00 0.00 N ATOM 209 CA TRP A 13 2.717 0.809 -3.330 1.00 0.00 C ATOM 210 C TRP A 13 2.779 2.319 -3.538 1.00 0.00 C ATOM 211 O TRP A 13 3.540 2.810 -4.372 1.00 0.00 O ATOM 212 CB TRP A 13 1.589 0.208 -4.173 1.00 0.00 C ATOM 213 CG TRP A 13 1.999 -1.024 -4.921 1.00 0.00 C ATOM 214 CD1 TRP A 13 1.555 -1.423 -6.149 1.00 0.00 C ATOM 215 CD2 TRP A 13 2.934 -2.019 -4.490 1.00 0.00 C ATOM 216 NE1 TRP A 13 2.157 -2.605 -6.508 1.00 0.00 N ATOM 217 CE2 TRP A 13 3.008 -2.992 -5.506 1.00 0.00 C ATOM 218 CE3 TRP A 13 3.717 -2.183 -3.343 1.00 0.00 C ATOM 219 CZ2 TRP A 13 3.833 -4.110 -5.409 1.00 0.00 C ATOM 220 CZ3 TRP A 13 4.536 -3.294 -3.249 1.00 0.00 C ATOM 221 CH2 TRP A 13 4.588 -4.243 -4.276 1.00 0.00 C ATOM 0 H TRP A 13 1.578 0.165 -1.691 1.00 0.00 H new ATOM 0 HA TRP A 13 3.666 0.377 -3.648 1.00 0.00 H new ATOM 0 HB2 TRP A 13 0.748 -0.033 -3.523 1.00 0.00 H new ATOM 0 HB3 TRP A 13 1.238 0.956 -4.884 1.00 0.00 H new ATOM 0 HD1 TRP A 13 0.835 -0.888 -6.751 1.00 0.00 H new ATOM 0 HE1 TRP A 13 1.997 -3.112 -7.379 1.00 0.00 H new ATOM 0 HE3 TRP A 13 3.683 -1.456 -2.545 1.00 0.00 H new ATOM 0 HZ2 TRP A 13 3.875 -4.845 -6.199 1.00 0.00 H new ATOM 0 HZ3 TRP A 13 5.146 -3.431 -2.368 1.00 0.00 H new ATOM 0 HH2 TRP A 13 5.238 -5.099 -4.172 1.00 0.00 H new ATOM 232 N ASN A 14 1.977 3.051 -2.772 1.00 0.00 N ATOM 233 CA ASN A 14 1.945 4.506 -2.871 1.00 0.00 C ATOM 234 C ASN A 14 3.311 5.097 -2.545 1.00 0.00 C ATOM 235 O ASN A 14 3.787 6.002 -3.231 1.00 0.00 O ATOM 236 CB ASN A 14 0.887 5.080 -1.926 1.00 0.00 C ATOM 237 CG ASN A 14 -0.451 5.282 -2.609 1.00 0.00 C ATOM 238 OD1 ASN A 14 -1.076 6.334 -2.478 1.00 0.00 O ATOM 239 ND2 ASN A 14 -0.899 4.269 -3.344 1.00 0.00 N ATOM 0 H ASN A 14 1.341 2.661 -2.076 1.00 0.00 H new ATOM 0 HA ASN A 14 1.686 4.773 -3.896 1.00 0.00 H new ATOM 0 HB2 ASN A 14 0.760 4.409 -1.077 1.00 0.00 H new ATOM 0 HB3 ASN A 14 1.237 6.033 -1.530 1.00 0.00 H new ATOM 0 HD21 ASN A 14 -1.794 4.346 -3.827 1.00 0.00 H new ATOM 0 HD22 ASN A 14 -0.348 3.415 -3.425 1.00 0.00 H new ATOM 246 N LYS A 15 3.939 4.575 -1.496 1.00 0.00 N ATOM 247 CA LYS A 15 5.255 5.047 -1.080 1.00 0.00 C ATOM 248 C LYS A 15 6.267 4.892 -2.210 1.00 0.00 C ATOM 249 O LYS A 15 7.155 5.727 -2.381 1.00 0.00 O ATOM 250 CB LYS A 15 5.726 4.279 0.158 1.00 0.00 C ATOM 251 CG LYS A 15 5.691 5.101 1.435 1.00 0.00 C ATOM 252 CD LYS A 15 4.324 5.041 2.097 1.00 0.00 C ATOM 253 CE LYS A 15 4.286 3.996 3.200 1.00 0.00 C ATOM 254 NZ LYS A 15 4.507 4.596 4.545 1.00 0.00 N ATOM 0 H LYS A 15 3.558 3.825 -0.919 1.00 0.00 H new ATOM 0 HA LYS A 15 5.176 6.105 -0.831 1.00 0.00 H new ATOM 0 HB2 LYS A 15 5.100 3.396 0.287 1.00 0.00 H new ATOM 0 HB3 LYS A 15 6.744 3.926 -0.009 1.00 0.00 H new ATOM 0 HG2 LYS A 15 6.448 4.733 2.127 1.00 0.00 H new ATOM 0 HG3 LYS A 15 5.942 6.137 1.209 1.00 0.00 H new ATOM 0 HD2 LYS A 15 4.076 6.018 2.511 1.00 0.00 H new ATOM 0 HD3 LYS A 15 3.566 4.810 1.349 1.00 0.00 H new ATOM 0 HE2 LYS A 15 3.322 3.487 3.184 1.00 0.00 H new ATOM 0 HE3 LYS A 15 5.049 3.241 3.010 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 4.473 3.849 5.268 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 5.437 5.060 4.570 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 3.765 5.298 4.738 1.00 0.00 H new ATOM 268 N TRP A 16 6.125 3.817 -2.979 1.00 0.00 N ATOM 269 CA TRP A 16 7.026 3.553 -4.093 1.00 0.00 C ATOM 270 C TRP A 16 6.937 4.664 -5.136 1.00 0.00 C ATOM 271 O TRP A 16 7.952 5.118 -5.662 1.00 0.00 O ATOM 272 CB TRP A 16 6.696 2.202 -4.734 1.00 0.00 C ATOM 273 CG TRP A 16 7.645 1.111 -4.342 1.00 0.00 C ATOM 274 CD1 TRP A 16 8.161 0.143 -5.154 1.00 0.00 C ATOM 275 CD2 TRP A 16 8.193 0.877 -3.038 1.00 0.00 C ATOM 276 NE1 TRP A 16 8.996 -0.680 -4.437 1.00 0.00 N ATOM 277 CE2 TRP A 16 9.033 -0.249 -3.136 1.00 0.00 C ATOM 278 CE3 TRP A 16 8.056 1.511 -1.800 1.00 0.00 C ATOM 279 CZ2 TRP A 16 9.731 -0.754 -2.041 1.00 0.00 C ATOM 280 CZ3 TRP A 16 8.751 1.008 -0.715 1.00 0.00 C ATOM 281 CH2 TRP A 16 9.578 -0.114 -0.842 1.00 0.00 C ATOM 0 H TRP A 16 5.395 3.116 -2.851 1.00 0.00 H new ATOM 0 HA TRP A 16 8.045 3.522 -3.708 1.00 0.00 H new ATOM 0 HB2 TRP A 16 5.684 1.912 -4.452 1.00 0.00 H new ATOM 0 HB3 TRP A 16 6.706 2.310 -5.819 1.00 0.00 H new ATOM 0 HD1 TRP A 16 7.945 0.039 -6.207 1.00 0.00 H new ATOM 0 HE1 TRP A 16 9.505 -1.481 -4.812 1.00 0.00 H new ATOM 0 HE3 TRP A 16 7.420 2.377 -1.693 1.00 0.00 H new ATOM 0 HZ2 TRP A 16 10.370 -1.620 -2.136 1.00 0.00 H new ATOM 0 HZ3 TRP A 16 8.654 1.489 0.247 1.00 0.00 H new ATOM 0 HH2 TRP A 16 10.106 -0.482 0.025 1.00 0.00 H new ATOM 292 N ALA A 17 5.714 5.098 -5.427 1.00 0.00 N ATOM 293 CA ALA A 17 5.493 6.158 -6.403 1.00 0.00 C ATOM 294 C ALA A 17 6.175 7.449 -5.969 1.00 0.00 C ATOM 295 O ALA A 17 6.650 8.222 -6.801 1.00 0.00 O ATOM 296 CB ALA A 17 4.003 6.385 -6.607 1.00 0.00 C ATOM 0 H ALA A 17 4.863 4.732 -5.001 1.00 0.00 H new ATOM 0 HA ALA A 17 5.932 5.846 -7.351 1.00 0.00 H new ATOM 0 HB1 ALA A 17 3.853 7.179 -7.338 1.00 0.00 H new ATOM 0 HB2 ALA A 17 3.541 5.466 -6.969 1.00 0.00 H new ATOM 0 HB3 ALA A 17 3.546 6.672 -5.660 1.00 0.00 H new ATOM 302 N LEU A 18 6.227 7.673 -4.661 1.00 0.00 N ATOM 303 CA LEU A 18 6.863 8.869 -4.118 1.00 0.00 C ATOM 304 C LEU A 18 8.367 8.807 -4.341 1.00 0.00 C ATOM 305 O LEU A 18 8.987 9.781 -4.765 1.00 0.00 O ATOM 306 CB LEU A 18 6.566 9.015 -2.621 1.00 0.00 C ATOM 307 CG LEU A 18 5.252 8.393 -2.147 1.00 0.00 C ATOM 308 CD1 LEU A 18 5.030 8.675 -0.670 1.00 0.00 C ATOM 309 CD2 LEU A 18 4.085 8.911 -2.974 1.00 0.00 C ATOM 0 H LEU A 18 5.838 7.045 -3.958 1.00 0.00 H new ATOM 0 HA LEU A 18 6.456 9.737 -4.637 1.00 0.00 H new ATOM 0 HB2 LEU A 18 7.385 8.564 -2.060 1.00 0.00 H new ATOM 0 HB3 LEU A 18 6.556 10.076 -2.372 1.00 0.00 H new ATOM 0 HG LEU A 18 5.314 7.313 -2.284 1.00 0.00 H new ATOM 0 HD11 LEU A 18 4.090 8.225 -0.351 1.00 0.00 H new ATOM 0 HD12 LEU A 18 5.851 8.251 -0.091 1.00 0.00 H new ATOM 0 HD13 LEU A 18 4.990 9.752 -0.507 1.00 0.00 H new ATOM 0 HD21 LEU A 18 3.159 8.457 -2.621 1.00 0.00 H new ATOM 0 HD22 LEU A 18 4.019 9.994 -2.872 1.00 0.00 H new ATOM 0 HD23 LEU A 18 4.239 8.654 -4.022 1.00 0.00 H new ATOM 321 N SER A 19 8.943 7.645 -4.056 1.00 0.00 N ATOM 322 CA SER A 19 10.376 7.440 -4.228 1.00 0.00 C ATOM 323 C SER A 19 10.772 7.605 -5.691 1.00 0.00 C ATOM 324 O SER A 19 11.891 8.016 -5.999 1.00 0.00 O ATOM 325 CB SER A 19 10.777 6.050 -3.730 1.00 0.00 C ATOM 326 OG SER A 19 11.181 6.091 -2.373 1.00 0.00 O ATOM 0 H SER A 19 8.440 6.830 -3.705 1.00 0.00 H new ATOM 0 HA SER A 19 10.902 8.192 -3.640 1.00 0.00 H new ATOM 0 HB2 SER A 19 9.937 5.364 -3.842 1.00 0.00 H new ATOM 0 HB3 SER A 19 11.590 5.661 -4.343 1.00 0.00 H new ATOM 0 HG SER A 19 11.430 5.190 -2.079 1.00 0.00 H new ATOM 332 N ARG A 20 9.848 7.281 -6.591 1.00 0.00 N ATOM 333 CA ARG A 20 10.103 7.395 -8.023 1.00 0.00 C ATOM 334 C ARG A 20 10.141 8.858 -8.453 1.00 0.00 C ATOM 335 O ARG A 20 9.877 9.758 -7.657 1.00 0.00 O ATOM 336 CB ARG A 20 9.028 6.647 -8.816 1.00 0.00 C ATOM 337 CG ARG A 20 8.873 5.191 -8.407 1.00 0.00 C ATOM 338 CD ARG A 20 8.907 4.265 -9.611 1.00 0.00 C ATOM 339 NE ARG A 20 7.906 4.629 -10.611 1.00 0.00 N ATOM 340 CZ ARG A 20 7.489 3.812 -11.574 1.00 0.00 C ATOM 341 NH1 ARG A 20 7.984 2.585 -11.673 1.00 0.00 N ATOM 342 NH2 ARG A 20 6.575 4.224 -12.443 1.00 0.00 N ATOM 0 H ARG A 20 8.917 6.938 -6.354 1.00 0.00 H new ATOM 0 HA ARG A 20 11.075 6.947 -8.230 1.00 0.00 H new ATOM 0 HB2 ARG A 20 8.073 7.156 -8.686 1.00 0.00 H new ATOM 0 HB3 ARG A 20 9.273 6.694 -9.877 1.00 0.00 H new ATOM 0 HG2 ARG A 20 9.671 4.920 -7.716 1.00 0.00 H new ATOM 0 HG3 ARG A 20 7.931 5.061 -7.873 1.00 0.00 H new ATOM 0 HD2 ARG A 20 9.898 4.295 -10.063 1.00 0.00 H new ATOM 0 HD3 ARG A 20 8.736 3.239 -9.284 1.00 0.00 H new ATOM 0 HE ARG A 20 7.503 5.565 -10.568 1.00 0.00 H new ATOM 0 HH11 ARG A 20 8.688 2.264 -11.008 1.00 0.00 H new ATOM 0 HH12 ARG A 20 7.660 1.963 -12.414 1.00 0.00 H new ATOM 0 HH21 ARG A 20 6.193 5.167 -12.372 1.00 0.00 H new ATOM 0 HH22 ARG A 20 6.255 3.598 -13.182 1.00 0.00 H new