USER MOD reduce.3.24.130724 H: found=0, std=0, add=213, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 212 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 ARG N :NH3+ -136:sc= 0.0985 (180deg=-0.561) USER MOD Single : A 2 ASN : amide:sc= 0 K(o=0,f=-0.93) USER MOD Single : A 3 LYS NZ :NH3+ -157:sc= 0 (180deg=-0.195) USER MOD Single : A 6 TYR OH : rot 180:sc= 0 USER MOD Single : A 7 ASN : amide:sc= 1.17 K(o=1.2,f=-0.74) USER MOD Single : A 8 MET CE :methyl 143:sc= -2.33! (180deg=-4.61!) USER MOD Single : A 10 HIS : no HD1:sc= -0.0582 X(o=-0.058,f=-0.089) USER MOD Single : A 11 TYR OH : rot 180:sc= 0 USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 16 THR OG1 : rot 86:sc= 1.27 USER MOD ----------------------------------------------------------------- ATOM 1 N ARG A 1 -12.377 10.465 -3.325 1.00 0.00 N ATOM 2 CA ARG A 1 -11.735 9.165 -3.218 1.00 0.00 C ATOM 3 C ARG A 1 -12.791 8.165 -2.823 1.00 0.00 C ATOM 4 O ARG A 1 -13.931 8.550 -2.569 1.00 0.00 O ATOM 5 CB ARG A 1 -10.624 9.215 -2.167 1.00 0.00 C ATOM 6 CG ARG A 1 -9.552 10.236 -2.476 1.00 0.00 C ATOM 7 CD ARG A 1 -8.577 10.377 -1.335 1.00 0.00 C ATOM 8 NE ARG A 1 -7.563 11.409 -1.601 1.00 0.00 N ATOM 9 CZ ARG A 1 -6.382 11.500 -0.990 1.00 0.00 C ATOM 10 NH1 ARG A 1 -6.076 10.666 -0.017 1.00 0.00 N ATOM 11 NH2 ARG A 1 -5.544 12.461 -1.331 1.00 0.00 N ATOM 0 H1 ARG A 1 -12.045 10.946 -4.185 1.00 0.00 H new ATOM 0 H2 ARG A 1 -13.408 10.340 -3.374 1.00 0.00 H new ATOM 0 H3 ARG A 1 -12.137 11.040 -2.492 1.00 0.00 H new ATOM 0 HA ARG A 1 -11.283 8.879 -4.168 1.00 0.00 H new ATOM 0 HB2 ARG A 1 -11.063 9.442 -1.195 1.00 0.00 H new ATOM 0 HB3 ARG A 1 -10.165 8.230 -2.087 1.00 0.00 H new ATOM 0 HG2 ARG A 1 -9.017 9.941 -3.379 1.00 0.00 H new ATOM 0 HG3 ARG A 1 -10.016 11.201 -2.681 1.00 0.00 H new ATOM 0 HD2 ARG A 1 -9.119 10.628 -0.424 1.00 0.00 H new ATOM 0 HD3 ARG A 1 -8.084 9.421 -1.159 1.00 0.00 H new ATOM 0 HE ARG A 1 -7.781 12.110 -2.309 1.00 0.00 H new ATOM 0 HH11 ARG A 1 -6.743 9.950 0.269 1.00 0.00 H new ATOM 0 HH12 ARG A 1 -5.172 10.737 0.450 1.00 0.00 H new ATOM 0 HH21 ARG A 1 -5.802 13.128 -2.058 1.00 0.00 H new ATOM 0 HH22 ARG A 1 -4.639 12.536 -0.867 1.00 0.00 H new ATOM 27 N ASN A 2 -12.443 6.908 -2.788 1.00 0.00 N ATOM 28 CA ASN A 2 -13.373 5.873 -2.400 1.00 0.00 C ATOM 29 C ASN A 2 -12.935 5.259 -1.119 1.00 0.00 C ATOM 30 O ASN A 2 -11.828 4.704 -1.029 1.00 0.00 O ATOM 31 CB ASN A 2 -13.495 4.766 -3.462 1.00 0.00 C ATOM 32 CG ASN A 2 -14.210 5.198 -4.721 1.00 0.00 C ATOM 33 OD1 ASN A 2 -15.084 6.054 -4.690 1.00 0.00 O ATOM 34 ND2 ASN A 2 -13.870 4.590 -5.825 1.00 0.00 N ATOM 0 H ASN A 2 -11.511 6.569 -3.026 1.00 0.00 H new ATOM 0 HA ASN A 2 -14.349 6.345 -2.290 1.00 0.00 H new ATOM 0 HB2 ASN A 2 -12.496 4.418 -3.725 1.00 0.00 H new ATOM 0 HB3 ASN A 2 -14.025 3.918 -3.029 1.00 0.00 H new ATOM 0 HD21 ASN A 2 -14.338 4.824 -6.701 1.00 0.00 H new ATOM 0 HD22 ASN A 2 -13.136 3.881 -5.812 1.00 0.00 H new ATOM 41 N LYS A 3 -13.749 5.352 -0.117 1.00 0.00 N ATOM 42 CA LYS A 3 -13.429 4.715 1.110 1.00 0.00 C ATOM 43 C LYS A 3 -13.884 3.274 1.042 1.00 0.00 C ATOM 44 O LYS A 3 -15.066 2.963 1.153 1.00 0.00 O ATOM 45 CB LYS A 3 -14.015 5.434 2.328 1.00 0.00 C ATOM 46 CG LYS A 3 -13.735 4.725 3.617 1.00 0.00 C ATOM 47 CD LYS A 3 -12.271 4.724 3.949 1.00 0.00 C ATOM 48 CE LYS A 3 -11.870 3.336 4.330 1.00 0.00 C ATOM 49 NZ LYS A 3 -12.583 2.859 5.531 1.00 0.00 N ATOM 0 H LYS A 3 -14.633 5.860 -0.128 1.00 0.00 H new ATOM 0 HA LYS A 3 -12.348 4.756 1.246 1.00 0.00 H new ATOM 0 HB2 LYS A 3 -13.606 6.443 2.379 1.00 0.00 H new ATOM 0 HB3 LYS A 3 -15.093 5.533 2.201 1.00 0.00 H new ATOM 0 HG2 LYS A 3 -14.290 5.205 4.423 1.00 0.00 H new ATOM 0 HG3 LYS A 3 -14.093 3.698 3.551 1.00 0.00 H new ATOM 0 HD2 LYS A 3 -11.689 5.065 3.093 1.00 0.00 H new ATOM 0 HD3 LYS A 3 -12.068 5.415 4.768 1.00 0.00 H new ATOM 0 HE2 LYS A 3 -12.071 2.661 3.498 1.00 0.00 H new ATOM 0 HE3 LYS A 3 -10.796 3.307 4.512 1.00 0.00 H new ATOM 0 HZ1 LYS A 3 -12.032 2.102 5.984 1.00 0.00 H new ATOM 0 HZ2 LYS A 3 -12.703 3.647 6.199 1.00 0.00 H new ATOM 0 HZ3 LYS A 3 -13.517 2.492 5.257 1.00 0.00 H new ATOM 63 N LEU A 4 -12.949 2.423 0.798 1.00 0.00 N ATOM 64 CA LEU A 4 -13.199 1.031 0.658 1.00 0.00 C ATOM 65 C LEU A 4 -12.087 0.314 1.372 1.00 0.00 C ATOM 66 O LEU A 4 -10.970 0.857 1.448 1.00 0.00 O ATOM 67 CB LEU A 4 -13.186 0.684 -0.832 1.00 0.00 C ATOM 68 CG LEU A 4 -13.713 -0.695 -1.231 1.00 0.00 C ATOM 69 CD1 LEU A 4 -15.206 -0.794 -0.979 1.00 0.00 C ATOM 70 CD2 LEU A 4 -13.400 -0.975 -2.683 1.00 0.00 C ATOM 0 H LEU A 4 -11.968 2.681 0.688 1.00 0.00 H new ATOM 0 HA LEU A 4 -14.164 0.743 1.076 1.00 0.00 H new ATOM 0 HB2 LEU A 4 -13.773 1.436 -1.360 1.00 0.00 H new ATOM 0 HB3 LEU A 4 -12.160 0.771 -1.191 1.00 0.00 H new ATOM 0 HG LEU A 4 -13.215 -1.445 -0.616 1.00 0.00 H new ATOM 0 HD11 LEU A 4 -15.559 -1.783 -1.270 1.00 0.00 H new ATOM 0 HD12 LEU A 4 -15.408 -0.634 0.080 1.00 0.00 H new ATOM 0 HD13 LEU A 4 -15.725 -0.036 -1.566 1.00 0.00 H new ATOM 0 HD21 LEU A 4 -13.781 -1.960 -2.954 1.00 0.00 H new ATOM 0 HD22 LEU A 4 -13.872 -0.218 -3.309 1.00 0.00 H new ATOM 0 HD23 LEU A 4 -12.321 -0.949 -2.834 1.00 0.00 H new ATOM 82 N ALA A 5 -12.366 -0.880 1.867 1.00 0.00 N ATOM 83 CA ALA A 5 -11.397 -1.675 2.610 1.00 0.00 C ATOM 84 C ALA A 5 -10.225 -2.062 1.738 1.00 0.00 C ATOM 85 O ALA A 5 -9.115 -2.231 2.205 1.00 0.00 O ATOM 86 CB ALA A 5 -12.055 -2.915 3.188 1.00 0.00 C ATOM 0 H ALA A 5 -13.276 -1.330 1.765 1.00 0.00 H new ATOM 0 HA ALA A 5 -11.022 -1.063 3.430 1.00 0.00 H new ATOM 0 HB1 ALA A 5 -11.316 -3.496 3.739 1.00 0.00 H new ATOM 0 HB2 ALA A 5 -12.860 -2.620 3.861 1.00 0.00 H new ATOM 0 HB3 ALA A 5 -12.463 -3.521 2.379 1.00 0.00 H new ATOM 92 N TYR A 6 -10.481 -2.175 0.469 1.00 0.00 N ATOM 93 CA TYR A 6 -9.446 -2.515 -0.478 1.00 0.00 C ATOM 94 C TYR A 6 -8.591 -1.310 -0.804 1.00 0.00 C ATOM 95 O TYR A 6 -7.426 -1.440 -1.103 1.00 0.00 O ATOM 96 CB TYR A 6 -10.033 -3.124 -1.741 1.00 0.00 C ATOM 97 CG TYR A 6 -10.724 -4.434 -1.491 1.00 0.00 C ATOM 98 CD1 TYR A 6 -9.998 -5.611 -1.443 1.00 0.00 C ATOM 99 CD2 TYR A 6 -12.095 -4.493 -1.285 1.00 0.00 C ATOM 100 CE1 TYR A 6 -10.614 -6.810 -1.196 1.00 0.00 C ATOM 101 CE2 TYR A 6 -12.719 -5.688 -1.039 1.00 0.00 C ATOM 102 CZ TYR A 6 -11.978 -6.843 -0.992 1.00 0.00 C ATOM 103 OH TYR A 6 -12.601 -8.034 -0.741 1.00 0.00 O ATOM 0 H TYR A 6 -11.404 -2.037 0.057 1.00 0.00 H new ATOM 0 HA TYR A 6 -8.806 -3.266 -0.014 1.00 0.00 H new ATOM 0 HB2 TYR A 6 -10.742 -2.423 -2.181 1.00 0.00 H new ATOM 0 HB3 TYR A 6 -9.237 -3.272 -2.471 1.00 0.00 H new ATOM 0 HD1 TYR A 6 -8.930 -5.584 -1.603 1.00 0.00 H new ATOM 0 HD2 TYR A 6 -12.678 -3.585 -1.319 1.00 0.00 H new ATOM 0 HE1 TYR A 6 -10.036 -7.722 -1.161 1.00 0.00 H new ATOM 0 HE2 TYR A 6 -13.787 -5.721 -0.883 1.00 0.00 H new ATOM 0 HH TYR A 6 -13.561 -7.882 -0.620 1.00 0.00 H new ATOM 113 N ASN A 7 -9.175 -0.144 -0.726 1.00 0.00 N ATOM 114 CA ASN A 7 -8.437 1.071 -0.999 1.00 0.00 C ATOM 115 C ASN A 7 -7.550 1.414 0.179 1.00 0.00 C ATOM 116 O ASN A 7 -6.346 1.483 0.056 1.00 0.00 O ATOM 117 CB ASN A 7 -9.348 2.259 -1.373 1.00 0.00 C ATOM 118 CG ASN A 7 -8.544 3.509 -1.775 1.00 0.00 C ATOM 119 OD1 ASN A 7 -7.440 3.412 -2.295 1.00 0.00 O ATOM 120 ND2 ASN A 7 -9.110 4.671 -1.581 1.00 0.00 N ATOM 0 H ASN A 7 -10.154 -0.005 -0.477 1.00 0.00 H new ATOM 0 HA ASN A 7 -7.816 0.881 -1.874 1.00 0.00 H new ATOM 0 HB2 ASN A 7 -10.000 1.969 -2.197 1.00 0.00 H new ATOM 0 HB3 ASN A 7 -9.992 2.500 -0.527 1.00 0.00 H new ATOM 0 HD21 ASN A 7 -8.631 5.525 -1.865 1.00 0.00 H new ATOM 0 HD22 ASN A 7 -10.031 4.723 -1.145 1.00 0.00 H new ATOM 127 N MET A 8 -8.151 1.630 1.329 1.00 0.00 N ATOM 128 CA MET A 8 -7.359 1.965 2.499 1.00 0.00 C ATOM 129 C MET A 8 -6.645 0.778 3.151 1.00 0.00 C ATOM 130 O MET A 8 -5.422 0.746 3.200 1.00 0.00 O ATOM 131 CB MET A 8 -8.126 2.816 3.509 1.00 0.00 C ATOM 132 CG MET A 8 -8.392 4.263 3.082 1.00 0.00 C ATOM 133 SD MET A 8 -6.944 5.375 3.164 1.00 0.00 S ATOM 134 CE MET A 8 -5.887 4.838 1.811 1.00 0.00 C ATOM 0 H MET A 8 -9.158 1.582 1.481 1.00 0.00 H new ATOM 0 HA MET A 8 -6.553 2.587 2.109 1.00 0.00 H new ATOM 0 HB2 MET A 8 -9.082 2.334 3.713 1.00 0.00 H new ATOM 0 HB3 MET A 8 -7.569 2.828 4.446 1.00 0.00 H new ATOM 0 HG2 MET A 8 -8.771 4.260 2.060 1.00 0.00 H new ATOM 0 HG3 MET A 8 -9.181 4.672 3.713 1.00 0.00 H new ATOM 0 HE1 MET A 8 -5.410 5.706 1.355 1.00 0.00 H new ATOM 0 HE2 MET A 8 -5.122 4.162 2.193 1.00 0.00 H new ATOM 0 HE3 MET A 8 -6.488 4.320 1.063 1.00 0.00 H new ATOM 144 N GLY A 9 -7.407 -0.193 3.613 1.00 0.00 N ATOM 145 CA GLY A 9 -6.855 -1.327 4.354 1.00 0.00 C ATOM 146 C GLY A 9 -5.908 -2.193 3.567 1.00 0.00 C ATOM 147 O GLY A 9 -4.823 -2.542 4.054 1.00 0.00 O ATOM 0 H GLY A 9 -8.419 -0.226 3.491 1.00 0.00 H new ATOM 0 HA2 GLY A 9 -6.334 -0.949 5.234 1.00 0.00 H new ATOM 0 HA3 GLY A 9 -7.679 -1.945 4.712 1.00 0.00 H new ATOM 151 N HIS A 10 -6.293 -2.541 2.362 1.00 0.00 N ATOM 152 CA HIS A 10 -5.480 -3.412 1.534 1.00 0.00 C ATOM 153 C HIS A 10 -4.166 -2.709 1.141 1.00 0.00 C ATOM 154 O HIS A 10 -3.088 -3.312 1.188 1.00 0.00 O ATOM 155 CB HIS A 10 -6.297 -3.866 0.324 1.00 0.00 C ATOM 156 CG HIS A 10 -5.670 -4.934 -0.483 1.00 0.00 C ATOM 157 ND1 HIS A 10 -5.164 -6.083 0.052 1.00 0.00 N ATOM 158 CD2 HIS A 10 -5.474 -5.022 -1.808 1.00 0.00 C ATOM 159 CE1 HIS A 10 -4.687 -6.814 -0.927 1.00 0.00 C ATOM 160 NE2 HIS A 10 -4.844 -6.224 -2.090 1.00 0.00 N ATOM 0 H HIS A 10 -7.165 -2.236 1.929 1.00 0.00 H new ATOM 0 HA HIS A 10 -5.196 -4.304 2.093 1.00 0.00 H new ATOM 0 HB2 HIS A 10 -7.269 -4.216 0.671 1.00 0.00 H new ATOM 0 HB3 HIS A 10 -6.478 -3.004 -0.318 1.00 0.00 H new ATOM 0 HD2 HIS A 10 -5.761 -4.277 -2.536 1.00 0.00 H new ATOM 0 HE1 HIS A 10 -4.223 -7.780 -0.794 1.00 0.00 H new ATOM 0 HE2 HIS A 10 -4.562 -6.575 -3.005 1.00 0.00 H new ATOM 168 N TYR A 11 -4.251 -1.427 0.821 1.00 0.00 N ATOM 169 CA TYR A 11 -3.069 -0.640 0.482 1.00 0.00 C ATOM 170 C TYR A 11 -2.206 -0.311 1.671 1.00 0.00 C ATOM 171 O TYR A 11 -1.007 -0.146 1.517 1.00 0.00 O ATOM 172 CB TYR A 11 -3.394 0.602 -0.324 1.00 0.00 C ATOM 173 CG TYR A 11 -3.638 0.300 -1.770 1.00 0.00 C ATOM 174 CD1 TYR A 11 -2.616 0.422 -2.683 1.00 0.00 C ATOM 175 CD2 TYR A 11 -4.873 -0.126 -2.217 1.00 0.00 C ATOM 176 CE1 TYR A 11 -2.813 0.125 -4.003 1.00 0.00 C ATOM 177 CE2 TYR A 11 -5.086 -0.424 -3.537 1.00 0.00 C ATOM 178 CZ TYR A 11 -4.050 -0.298 -4.431 1.00 0.00 C ATOM 179 OH TYR A 11 -4.243 -0.604 -5.754 1.00 0.00 O ATOM 0 H TYR A 11 -5.127 -0.906 0.788 1.00 0.00 H new ATOM 0 HA TYR A 11 -2.478 -1.293 -0.160 1.00 0.00 H new ATOM 0 HB2 TYR A 11 -4.276 1.084 0.097 1.00 0.00 H new ATOM 0 HB3 TYR A 11 -2.572 1.312 -0.238 1.00 0.00 H new ATOM 0 HD1 TYR A 11 -1.644 0.757 -2.352 1.00 0.00 H new ATOM 0 HD2 TYR A 11 -5.686 -0.226 -1.513 1.00 0.00 H new ATOM 0 HE1 TYR A 11 -2.000 0.222 -4.707 1.00 0.00 H new ATOM 0 HE2 TYR A 11 -6.058 -0.755 -3.872 1.00 0.00 H new ATOM 0 HH TYR A 11 -5.171 -0.888 -5.892 1.00 0.00 H new ATOM 189 N ALA A 12 -2.802 -0.212 2.851 1.00 0.00 N ATOM 190 CA ALA A 12 -2.051 0.056 4.075 1.00 0.00 C ATOM 191 C ALA A 12 -0.957 -0.986 4.271 1.00 0.00 C ATOM 192 O ALA A 12 0.190 -0.653 4.593 1.00 0.00 O ATOM 193 CB ALA A 12 -2.978 0.076 5.283 1.00 0.00 C ATOM 0 H ALA A 12 -3.807 -0.313 2.989 1.00 0.00 H new ATOM 0 HA ALA A 12 -1.586 1.037 3.978 1.00 0.00 H new ATOM 0 HB1 ALA A 12 -2.398 0.277 6.184 1.00 0.00 H new ATOM 0 HB2 ALA A 12 -3.728 0.856 5.153 1.00 0.00 H new ATOM 0 HB3 ALA A 12 -3.472 -0.891 5.378 1.00 0.00 H new ATOM 199 N GLY A 13 -1.301 -2.235 4.032 1.00 0.00 N ATOM 200 CA GLY A 13 -0.331 -3.294 4.150 1.00 0.00 C ATOM 201 C GLY A 13 0.633 -3.297 2.978 1.00 0.00 C ATOM 202 O GLY A 13 1.846 -3.422 3.152 1.00 0.00 O ATOM 0 H GLY A 13 -2.236 -2.536 3.758 1.00 0.00 H new ATOM 0 HA2 GLY A 13 0.225 -3.177 5.080 1.00 0.00 H new ATOM 0 HA3 GLY A 13 -0.844 -4.254 4.203 1.00 0.00 H new ATOM 206 N LYS A 14 0.097 -3.091 1.791 1.00 0.00 N ATOM 207 CA LYS A 14 0.886 -3.125 0.561 1.00 0.00 C ATOM 208 C LYS A 14 1.893 -2.006 0.459 1.00 0.00 C ATOM 209 O LYS A 14 3.003 -2.215 -0.022 1.00 0.00 O ATOM 210 CB LYS A 14 0.004 -3.219 -0.685 1.00 0.00 C ATOM 211 CG LYS A 14 -0.351 -4.653 -1.069 1.00 0.00 C ATOM 212 CD LYS A 14 -0.987 -5.420 0.069 1.00 0.00 C ATOM 213 CE LYS A 14 -1.193 -6.862 -0.283 1.00 0.00 C ATOM 214 NZ LYS A 14 -1.691 -7.626 0.873 1.00 0.00 N ATOM 0 H LYS A 14 -0.893 -2.896 1.645 1.00 0.00 H new ATOM 0 HA LYS A 14 1.472 -4.043 0.614 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -0.915 -2.658 -0.514 1.00 0.00 H new ATOM 0 HB3 LYS A 14 0.517 -2.743 -1.521 1.00 0.00 H new ATOM 0 HG2 LYS A 14 -1.033 -4.639 -1.919 1.00 0.00 H new ATOM 0 HG3 LYS A 14 0.551 -5.172 -1.393 1.00 0.00 H new ATOM 0 HD2 LYS A 14 -0.355 -5.348 0.954 1.00 0.00 H new ATOM 0 HD3 LYS A 14 -1.945 -4.967 0.323 1.00 0.00 H new ATOM 0 HE2 LYS A 14 -1.902 -6.940 -1.107 1.00 0.00 H new ATOM 0 HE3 LYS A 14 -0.253 -7.292 -0.629 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 -1.824 -8.621 0.600 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 -1.002 -7.569 1.650 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 -2.599 -7.228 1.187 1.00 0.00 H new ATOM 228 N ALA A 15 1.539 -0.844 0.937 1.00 0.00 N ATOM 229 CA ALA A 15 2.456 0.261 0.925 1.00 0.00 C ATOM 230 C ALA A 15 3.550 0.041 1.949 1.00 0.00 C ATOM 231 O ALA A 15 4.641 0.512 1.789 1.00 0.00 O ATOM 232 CB ALA A 15 1.750 1.578 1.155 1.00 0.00 C ATOM 0 H ALA A 15 0.624 -0.639 1.339 1.00 0.00 H new ATOM 0 HA ALA A 15 2.909 0.313 -0.065 1.00 0.00 H new ATOM 0 HB1 ALA A 15 2.478 2.389 1.139 1.00 0.00 H new ATOM 0 HB2 ALA A 15 1.012 1.737 0.369 1.00 0.00 H new ATOM 0 HB3 ALA A 15 1.250 1.559 2.123 1.00 0.00 H new ATOM 238 N THR A 16 3.255 -0.684 2.993 1.00 0.00 N ATOM 239 CA THR A 16 4.263 -0.978 3.969 1.00 0.00 C ATOM 240 C THR A 16 5.239 -2.056 3.463 1.00 0.00 C ATOM 241 O THR A 16 6.428 -1.965 3.685 1.00 0.00 O ATOM 242 CB THR A 16 3.673 -1.369 5.327 1.00 0.00 C ATOM 243 OG1 THR A 16 2.679 -0.392 5.701 1.00 0.00 O ATOM 244 CG2 THR A 16 4.785 -1.346 6.364 1.00 0.00 C ATOM 0 H THR A 16 2.334 -1.078 3.187 1.00 0.00 H new ATOM 0 HA THR A 16 4.822 -0.055 4.120 1.00 0.00 H new ATOM 0 HB THR A 16 3.225 -2.361 5.270 1.00 0.00 H new ATOM 0 HG1 THR A 16 1.816 -0.635 5.305 1.00 0.00 H new ATOM 0 HG21 THR A 16 4.380 -1.623 7.338 1.00 0.00 H new ATOM 0 HG22 THR A 16 5.563 -2.055 6.080 1.00 0.00 H new ATOM 0 HG23 THR A 16 5.210 -0.344 6.419 1.00 0.00 H new ATOM 252 N ILE A 17 4.742 -3.077 2.801 1.00 0.00 N ATOM 253 CA ILE A 17 5.653 -4.074 2.273 1.00 0.00 C ATOM 254 C ILE A 17 6.358 -3.589 0.984 1.00 0.00 C ATOM 255 O ILE A 17 7.575 -3.548 0.926 1.00 0.00 O ATOM 256 CB ILE A 17 4.996 -5.495 2.092 1.00 0.00 C ATOM 257 CG1 ILE A 17 6.018 -6.500 1.514 1.00 0.00 C ATOM 258 CG2 ILE A 17 3.723 -5.441 1.247 1.00 0.00 C ATOM 259 CD1 ILE A 17 5.502 -7.922 1.369 1.00 0.00 C ATOM 0 H ILE A 17 3.752 -3.239 2.619 1.00 0.00 H new ATOM 0 HA ILE A 17 6.422 -4.204 3.035 1.00 0.00 H new ATOM 0 HB ILE A 17 4.697 -5.844 3.080 1.00 0.00 H new ATOM 0 HG12 ILE A 17 6.342 -6.145 0.536 1.00 0.00 H new ATOM 0 HG13 ILE A 17 6.898 -6.512 2.157 1.00 0.00 H new ATOM 0 HG21 ILE A 17 3.307 -6.444 1.151 1.00 0.00 H new ATOM 0 HG22 ILE A 17 2.993 -4.791 1.729 1.00 0.00 H new ATOM 0 HG23 ILE A 17 3.959 -5.050 0.257 1.00 0.00 H new ATOM 0 HD11 ILE A 17 6.288 -8.554 0.956 1.00 0.00 H new ATOM 0 HD12 ILE A 17 5.206 -8.303 2.346 1.00 0.00 H new ATOM 0 HD13 ILE A 17 4.641 -7.930 0.700 1.00 0.00 H new ATOM 271 N PHE A 18 5.584 -3.194 -0.012 1.00 0.00 N ATOM 272 CA PHE A 18 6.125 -2.781 -1.301 1.00 0.00 C ATOM 273 C PHE A 18 6.671 -1.365 -1.274 1.00 0.00 C ATOM 274 O PHE A 18 7.830 -1.119 -1.610 1.00 0.00 O ATOM 275 CB PHE A 18 5.090 -2.932 -2.418 1.00 0.00 C ATOM 276 CG PHE A 18 4.531 -4.318 -2.543 1.00 0.00 C ATOM 277 CD1 PHE A 18 5.366 -5.423 -2.523 1.00 0.00 C ATOM 278 CD2 PHE A 18 3.171 -4.515 -2.696 1.00 0.00 C ATOM 279 CE1 PHE A 18 4.849 -6.698 -2.643 1.00 0.00 C ATOM 280 CE2 PHE A 18 2.651 -5.787 -2.820 1.00 0.00 C ATOM 281 CZ PHE A 18 3.492 -6.880 -2.794 1.00 0.00 C ATOM 0 H PHE A 18 4.567 -3.150 0.047 1.00 0.00 H new ATOM 0 HA PHE A 18 6.960 -3.450 -1.510 1.00 0.00 H new ATOM 0 HB2 PHE A 18 4.271 -2.235 -2.238 1.00 0.00 H new ATOM 0 HB3 PHE A 18 5.548 -2.648 -3.366 1.00 0.00 H new ATOM 0 HD1 PHE A 18 6.432 -5.286 -2.413 1.00 0.00 H new ATOM 0 HD2 PHE A 18 2.508 -3.663 -2.719 1.00 0.00 H new ATOM 0 HE1 PHE A 18 5.509 -7.553 -2.618 1.00 0.00 H new ATOM 0 HE2 PHE A 18 1.587 -5.927 -2.937 1.00 0.00 H new ATOM 0 HZ PHE A 18 3.087 -7.877 -2.892 1.00 0.00 H new ATOM 291 N GLY A 19 5.811 -0.442 -0.884 1.00 0.00 N ATOM 292 CA GLY A 19 6.132 0.977 -0.876 1.00 0.00 C ATOM 293 C GLY A 19 7.299 1.312 0.006 1.00 0.00 C ATOM 294 O GLY A 19 8.236 1.985 -0.410 1.00 0.00 O ATOM 0 H GLY A 19 4.867 -0.654 -0.562 1.00 0.00 H new ATOM 0 HA2 GLY A 19 6.349 1.300 -1.894 1.00 0.00 H new ATOM 0 HA3 GLY A 19 5.259 1.539 -0.543 1.00 0.00 H new ATOM 298 N LEU A 20 7.244 0.841 1.225 1.00 0.00 N ATOM 299 CA LEU A 20 8.296 1.073 2.171 1.00 0.00 C ATOM 300 C LEU A 20 9.605 0.431 1.708 1.00 0.00 C ATOM 301 O LEU A 20 10.666 0.936 2.003 1.00 0.00 O ATOM 302 CB LEU A 20 7.930 0.550 3.536 1.00 0.00 C ATOM 303 CG LEU A 20 8.416 1.386 4.694 1.00 0.00 C ATOM 304 CD1 LEU A 20 7.558 2.632 4.814 1.00 0.00 C ATOM 305 CD2 LEU A 20 8.416 0.590 5.978 1.00 0.00 C ATOM 0 H LEU A 20 6.468 0.287 1.586 1.00 0.00 H new ATOM 0 HA LEU A 20 8.437 2.152 2.237 1.00 0.00 H new ATOM 0 HB2 LEU A 20 6.845 0.468 3.598 1.00 0.00 H new ATOM 0 HB3 LEU A 20 8.332 -0.458 3.642 1.00 0.00 H new ATOM 0 HG LEU A 20 9.446 1.688 4.507 1.00 0.00 H new ATOM 0 HD11 LEU A 20 7.909 3.236 5.651 1.00 0.00 H new ATOM 0 HD12 LEU A 20 7.627 3.212 3.893 1.00 0.00 H new ATOM 0 HD13 LEU A 20 6.521 2.344 4.984 1.00 0.00 H new ATOM 0 HD21 LEU A 20 8.771 1.218 6.795 1.00 0.00 H new ATOM 0 HD22 LEU A 20 7.404 0.250 6.195 1.00 0.00 H new ATOM 0 HD23 LEU A 20 9.074 -0.273 5.871 1.00 0.00 H new ATOM 317 N ALA A 21 9.523 -0.690 0.969 1.00 0.00 N ATOM 318 CA ALA A 21 10.710 -1.318 0.414 1.00 0.00 C ATOM 319 C ALA A 21 11.345 -0.401 -0.612 1.00 0.00 C ATOM 320 O ALA A 21 12.536 -0.374 -0.758 1.00 0.00 O ATOM 321 CB ALA A 21 10.383 -2.651 -0.215 1.00 0.00 C ATOM 0 H ALA A 21 8.649 -1.168 0.750 1.00 0.00 H new ATOM 0 HA ALA A 21 11.413 -1.495 1.228 1.00 0.00 H new ATOM 0 HB1 ALA A 21 11.292 -3.095 -0.621 1.00 0.00 H new ATOM 0 HB2 ALA A 21 9.960 -3.315 0.539 1.00 0.00 H new ATOM 0 HB3 ALA A 21 9.660 -2.507 -1.018 1.00 0.00 H new ATOM 327 N ALA A 22 10.535 0.370 -1.293 1.00 0.00 N ATOM 328 CA ALA A 22 11.032 1.337 -2.254 1.00 0.00 C ATOM 329 C ALA A 22 11.782 2.441 -1.539 1.00 0.00 C ATOM 330 O ALA A 22 12.710 3.009 -2.061 1.00 0.00 O ATOM 331 CB ALA A 22 9.907 1.907 -3.100 1.00 0.00 C ATOM 0 H ALA A 22 9.519 0.350 -1.202 1.00 0.00 H new ATOM 0 HA ALA A 22 11.719 0.825 -2.928 1.00 0.00 H new ATOM 0 HB1 ALA A 22 10.314 2.628 -3.809 1.00 0.00 H new ATOM 0 HB2 ALA A 22 9.416 1.100 -3.644 1.00 0.00 H new ATOM 0 HB3 ALA A 22 9.182 2.403 -2.455 1.00 0.00 H new ATOM 337 N TRP A 23 11.371 2.738 -0.350 1.00 0.00 N ATOM 338 CA TRP A 23 12.020 3.766 0.401 1.00 0.00 C ATOM 339 C TRP A 23 13.223 3.230 1.169 1.00 0.00 C ATOM 340 O TRP A 23 14.257 3.838 1.194 1.00 0.00 O ATOM 341 CB TRP A 23 11.022 4.451 1.313 1.00 0.00 C ATOM 342 CG TRP A 23 11.035 5.932 1.142 1.00 0.00 C ATOM 343 CD1 TRP A 23 11.139 6.870 2.115 1.00 0.00 C ATOM 344 CD2 TRP A 23 10.982 6.650 -0.106 1.00 0.00 C ATOM 345 NE1 TRP A 23 11.106 8.127 1.562 1.00 0.00 N ATOM 346 CE2 TRP A 23 11.022 8.018 0.197 1.00 0.00 C ATOM 347 CE3 TRP A 23 10.894 6.259 -1.452 1.00 0.00 C ATOM 348 CZ2 TRP A 23 10.980 9.003 -0.791 1.00 0.00 C ATOM 349 CZ3 TRP A 23 10.856 7.226 -2.428 1.00 0.00 C ATOM 350 CH2 TRP A 23 10.898 8.587 -2.099 1.00 0.00 C ATOM 0 H TRP A 23 10.589 2.285 0.124 1.00 0.00 H new ATOM 0 HA TRP A 23 12.409 4.509 -0.295 1.00 0.00 H new ATOM 0 HB2 TRP A 23 10.022 4.071 1.106 1.00 0.00 H new ATOM 0 HB3 TRP A 23 11.249 4.204 2.350 1.00 0.00 H new ATOM 0 HD1 TRP A 23 11.234 6.660 3.170 1.00 0.00 H new ATOM 0 HE1 TRP A 23 11.139 9.003 2.084 1.00 0.00 H new ATOM 0 HE3 TRP A 23 10.857 5.213 -1.717 1.00 0.00 H new ATOM 0 HZ2 TRP A 23 11.011 10.052 -0.538 1.00 0.00 H new ATOM 0 HZ3 TRP A 23 10.793 6.932 -3.465 1.00 0.00 H new ATOM 0 HH2 TRP A 23 10.865 9.324 -2.888 1.00 0.00 H new ATOM 361 N ALA A 24 13.066 2.096 1.790 1.00 0.00 N ATOM 362 CA ALA A 24 14.144 1.502 2.549 1.00 0.00 C ATOM 363 C ALA A 24 15.201 0.870 1.642 1.00 0.00 C ATOM 364 O ALA A 24 16.374 1.149 1.753 1.00 0.00 O ATOM 365 CB ALA A 24 13.599 0.456 3.508 1.00 0.00 C ATOM 0 H ALA A 24 12.200 1.557 1.789 1.00 0.00 H new ATOM 0 HA ALA A 24 14.623 2.302 3.113 1.00 0.00 H new ATOM 0 HB1 ALA A 24 14.421 0.017 4.073 1.00 0.00 H new ATOM 0 HB2 ALA A 24 12.895 0.925 4.196 1.00 0.00 H new ATOM 0 HB3 ALA A 24 13.089 -0.325 2.943 1.00 0.00 H new ATOM 371 N LEU A 25 14.761 -0.007 0.777 1.00 0.00 N ATOM 372 CA LEU A 25 15.645 -0.773 -0.085 1.00 0.00 C ATOM 373 C LEU A 25 16.109 -0.015 -1.332 1.00 0.00 C ATOM 374 O LEU A 25 17.237 -0.188 -1.774 1.00 0.00 O ATOM 375 CB LEU A 25 14.989 -2.115 -0.472 1.00 0.00 C ATOM 376 CG LEU A 25 14.830 -3.151 0.647 1.00 0.00 C ATOM 377 CD1 LEU A 25 14.103 -4.380 0.136 1.00 0.00 C ATOM 378 CD2 LEU A 25 16.182 -3.544 1.203 1.00 0.00 C ATOM 0 H LEU A 25 13.772 -0.217 0.644 1.00 0.00 H new ATOM 0 HA LEU A 25 16.547 -0.961 0.498 1.00 0.00 H new ATOM 0 HB2 LEU A 25 14.002 -1.905 -0.884 1.00 0.00 H new ATOM 0 HB3 LEU A 25 15.579 -2.564 -1.271 1.00 0.00 H new ATOM 0 HG LEU A 25 14.240 -2.701 1.445 1.00 0.00 H new ATOM 0 HD11 LEU A 25 14.000 -5.104 0.944 1.00 0.00 H new ATOM 0 HD12 LEU A 25 13.115 -4.095 -0.224 1.00 0.00 H new ATOM 0 HD13 LEU A 25 14.672 -4.826 -0.680 1.00 0.00 H new ATOM 0 HD21 LEU A 25 16.049 -4.280 1.996 1.00 0.00 H new ATOM 0 HD22 LEU A 25 16.792 -3.973 0.408 1.00 0.00 H new ATOM 0 HD23 LEU A 25 16.680 -2.662 1.606 1.00 0.00 H new ATOM 390 N LEU A 26 15.255 0.814 -1.884 1.00 0.00 N ATOM 391 CA LEU A 26 15.543 1.453 -3.167 1.00 0.00 C ATOM 392 C LEU A 26 16.104 2.862 -3.032 1.00 0.00 C ATOM 393 O LEU A 26 16.728 3.381 -3.965 1.00 0.00 O ATOM 394 CB LEU A 26 14.278 1.448 -4.035 1.00 0.00 C ATOM 395 CG LEU A 26 14.355 2.142 -5.386 1.00 0.00 C ATOM 396 CD1 LEU A 26 15.229 1.375 -6.359 1.00 0.00 C ATOM 397 CD2 LEU A 26 12.963 2.391 -5.949 1.00 0.00 C ATOM 0 H LEU A 26 14.356 1.068 -1.475 1.00 0.00 H new ATOM 0 HA LEU A 26 16.328 0.870 -3.648 1.00 0.00 H new ATOM 0 HB2 LEU A 26 13.990 0.411 -4.205 1.00 0.00 H new ATOM 0 HB3 LEU A 26 13.475 1.912 -3.463 1.00 0.00 H new ATOM 0 HG LEU A 26 14.828 3.113 -5.236 1.00 0.00 H new ATOM 0 HD11 LEU A 26 15.260 1.901 -7.313 1.00 0.00 H new ATOM 0 HD12 LEU A 26 16.239 1.295 -5.956 1.00 0.00 H new ATOM 0 HD13 LEU A 26 14.818 0.377 -6.509 1.00 0.00 H new ATOM 0 HD21 LEU A 26 13.045 2.888 -6.915 1.00 0.00 H new ATOM 0 HD22 LEU A 26 12.445 1.440 -6.073 1.00 0.00 H new ATOM 0 HD23 LEU A 26 12.401 3.023 -5.262 1.00 0.00 H new ATOM 409 N ALA A 27 15.892 3.459 -1.917 1.00 0.00 N ATOM 410 CA ALA A 27 16.319 4.825 -1.718 1.00 0.00 C ATOM 411 C ALA A 27 17.518 4.910 -0.790 1.00 0.00 C ATOM 412 O ALA A 27 18.641 4.674 -1.262 1.00 0.00 O ATOM 413 CB ALA A 27 15.163 5.688 -1.228 1.00 0.00 C ATOM 414 OXT ALA A 27 17.349 5.252 0.386 1.00 0.00 O ATOM 0 H ALA A 27 15.425 3.035 -1.116 1.00 0.00 H new ATOM 0 HA ALA A 27 16.640 5.217 -2.683 1.00 0.00 H new ATOM 0 HB1 ALA A 27 15.508 6.712 -1.085 1.00 0.00 H new ATOM 0 HB2 ALA A 27 14.361 5.675 -1.966 1.00 0.00 H new ATOM 0 HB3 ALA A 27 14.791 5.295 -0.282 1.00 0.00 H new TER 420 ALA A 27