USER MOD reduce.3.24.130724 H: found=0, std=0, add=246, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 246 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 : X 1 ARG N :NH3+ 156:sc= 0 (180deg=-0.519) USER MOD Single : X 8 TYR OH : rot 180:sc= 0 USER MOD Single : X 11 TYR OH : rot 180:sc= 0 USER MOD Single : X 28 TYR OH : rot 180:sc= 0.221 USER MOD ----------------------------------------------------------------- ATOM 1 N ARG X 1 27.542 -2.973 3.531 1.00 0.00 N ATOM 2 CA ARG X 1 26.096 -3.090 3.148 1.00 0.00 C ATOM 3 C ARG X 1 25.196 -2.997 4.391 1.00 0.00 C ATOM 4 O ARG X 1 25.368 -3.739 5.342 1.00 0.00 O ATOM 5 CB ARG X 1 25.922 -4.448 2.437 1.00 0.00 C ATOM 6 CG ARG X 1 26.568 -5.596 3.232 1.00 0.00 C ATOM 7 CD ARG X 1 25.736 -6.874 3.070 1.00 0.00 C ATOM 8 NE ARG X 1 25.916 -7.626 4.346 1.00 0.00 N ATOM 9 CZ ARG X 1 24.957 -7.659 5.233 1.00 0.00 C ATOM 10 NH1 ARG X 1 24.867 -6.711 6.132 1.00 0.00 N ATOM 11 NH2 ARG X 1 24.092 -8.641 5.218 1.00 0.00 N ATOM 0 H1 ARG X 1 28.132 -3.426 2.804 1.00 0.00 H new ATOM 0 H2 ARG X 1 27.800 -1.969 3.610 1.00 0.00 H new ATOM 0 H3 ARG X 1 27.698 -3.443 4.445 1.00 0.00 H new ATOM 0 HA ARG X 1 25.804 -2.275 2.486 1.00 0.00 H new ATOM 0 HB2 ARG X 1 24.860 -4.653 2.300 1.00 0.00 H new ATOM 0 HB3 ARG X 1 26.368 -4.398 1.444 1.00 0.00 H new ATOM 0 HG2 ARG X 1 27.585 -5.767 2.880 1.00 0.00 H new ATOM 0 HG3 ARG X 1 26.636 -5.327 4.286 1.00 0.00 H new ATOM 0 HD2 ARG X 1 24.686 -6.640 2.896 1.00 0.00 H new ATOM 0 HD3 ARG X 1 26.077 -7.460 2.217 1.00 0.00 H new ATOM 0 HE ARG X 1 26.792 -8.117 4.527 1.00 0.00 H new ATOM 0 HH11 ARG X 1 25.545 -5.949 6.139 1.00 0.00 H new ATOM 0 HH12 ARG X 1 24.119 -6.735 6.825 1.00 0.00 H new ATOM 0 HH21 ARG X 1 24.168 -9.377 4.516 1.00 0.00 H new ATOM 0 HH22 ARG X 1 23.342 -8.671 5.909 1.00 0.00 H new ATOM 27 N LEU X 2 24.245 -2.088 4.380 1.00 0.00 N ATOM 28 CA LEU X 2 23.319 -1.922 5.547 1.00 0.00 C ATOM 29 C LEU X 2 21.899 -1.588 5.055 1.00 0.00 C ATOM 30 O LEU X 2 21.457 -0.454 5.127 1.00 0.00 O ATOM 31 CB LEU X 2 23.900 -0.761 6.368 1.00 0.00 C ATOM 32 CG LEU X 2 25.003 -1.274 7.303 1.00 0.00 C ATOM 33 CD1 LEU X 2 26.349 -0.670 6.893 1.00 0.00 C ATOM 34 CD2 LEU X 2 24.683 -0.865 8.744 1.00 0.00 C ATOM 0 H LEU X 2 24.071 -1.449 3.604 1.00 0.00 H new ATOM 0 HA LEU X 2 23.241 -2.832 6.142 1.00 0.00 H new ATOM 0 HB2 LEU X 2 24.304 -0.000 5.700 1.00 0.00 H new ATOM 0 HB3 LEU X 2 23.110 -0.287 6.951 1.00 0.00 H new ATOM 0 HG LEU X 2 25.056 -2.360 7.234 1.00 0.00 H new ATOM 0 HD11 LEU X 2 27.130 -1.036 7.559 1.00 0.00 H new ATOM 0 HD12 LEU X 2 26.581 -0.960 5.868 1.00 0.00 H new ATOM 0 HD13 LEU X 2 26.296 0.417 6.960 1.00 0.00 H new ATOM 0 HD21 LEU X 2 25.467 -1.229 9.408 1.00 0.00 H new ATOM 0 HD22 LEU X 2 24.628 0.222 8.810 1.00 0.00 H new ATOM 0 HD23 LEU X 2 23.727 -1.296 9.041 1.00 0.00 H new ATOM 46 N VAL X 3 21.182 -2.569 4.557 1.00 0.00 N ATOM 47 CA VAL X 3 19.788 -2.320 4.058 1.00 0.00 C ATOM 48 C VAL X 3 18.859 -3.476 4.466 1.00 0.00 C ATOM 49 O VAL X 3 19.142 -4.622 4.161 1.00 0.00 O ATOM 50 CB VAL X 3 19.864 -2.198 2.521 1.00 0.00 C ATOM 51 CG1 VAL X 3 20.414 -0.824 2.133 1.00 0.00 C ATOM 52 CG2 VAL X 3 20.766 -3.283 1.915 1.00 0.00 C ATOM 0 H VAL X 3 21.502 -3.534 4.474 1.00 0.00 H new ATOM 0 HA VAL X 3 19.381 -1.407 4.492 1.00 0.00 H new ATOM 0 HB VAL X 3 18.854 -2.324 2.130 1.00 0.00 H new ATOM 0 HG11 VAL X 3 20.465 -0.746 1.047 1.00 0.00 H new ATOM 0 HG12 VAL X 3 19.758 -0.046 2.523 1.00 0.00 H new ATOM 0 HG13 VAL X 3 21.412 -0.700 2.553 1.00 0.00 H new ATOM 0 HG21 VAL X 3 20.797 -3.167 0.832 1.00 0.00 H new ATOM 0 HG22 VAL X 3 21.774 -3.186 2.319 1.00 0.00 H new ATOM 0 HG23 VAL X 3 20.369 -4.267 2.164 1.00 0.00 H new ATOM 62 N PRO X 4 17.775 -3.147 5.142 1.00 0.00 N ATOM 63 CA PRO X 4 16.805 -4.187 5.584 1.00 0.00 C ATOM 64 C PRO X 4 15.918 -4.588 4.396 1.00 0.00 C ATOM 65 O PRO X 4 14.836 -4.058 4.210 1.00 0.00 O ATOM 66 CB PRO X 4 16.003 -3.485 6.679 1.00 0.00 C ATOM 67 CG PRO X 4 16.102 -2.024 6.374 1.00 0.00 C ATOM 68 CD PRO X 4 17.347 -1.801 5.556 1.00 0.00 C ATOM 0 HA PRO X 4 17.267 -5.105 5.946 1.00 0.00 H new ATOM 0 HB2 PRO X 4 14.965 -3.816 6.678 1.00 0.00 H new ATOM 0 HB3 PRO X 4 16.408 -3.708 7.666 1.00 0.00 H new ATOM 0 HG2 PRO X 4 15.221 -1.689 5.826 1.00 0.00 H new ATOM 0 HG3 PRO X 4 16.143 -1.444 7.296 1.00 0.00 H new ATOM 0 HD2 PRO X 4 17.144 -1.168 4.692 1.00 0.00 H new ATOM 0 HD3 PRO X 4 18.120 -1.303 6.141 1.00 0.00 H new ATOM 76 N GLY X 5 16.380 -5.509 3.580 1.00 0.00 N ATOM 77 CA GLY X 5 15.579 -5.938 2.391 1.00 0.00 C ATOM 78 C GLY X 5 15.590 -4.850 1.305 1.00 0.00 C ATOM 79 O GLY X 5 14.826 -4.929 0.363 1.00 0.00 O ATOM 0 H GLY X 5 17.278 -5.981 3.688 1.00 0.00 H new ATOM 0 HA2 GLY X 5 15.986 -6.865 1.988 1.00 0.00 H new ATOM 0 HA3 GLY X 5 14.553 -6.146 2.694 1.00 0.00 H new ATOM 83 N ALA X 6 16.437 -3.843 1.431 1.00 0.00 N ATOM 84 CA ALA X 6 16.520 -2.729 0.428 1.00 0.00 C ATOM 85 C ALA X 6 15.134 -2.109 0.163 1.00 0.00 C ATOM 86 O ALA X 6 14.827 -1.739 -0.956 1.00 0.00 O ATOM 87 CB ALA X 6 17.107 -3.361 -0.841 1.00 0.00 C ATOM 0 H ALA X 6 17.089 -3.750 2.210 1.00 0.00 H new ATOM 0 HA ALA X 6 17.143 -1.910 0.788 1.00 0.00 H new ATOM 0 HB1 ALA X 6 17.196 -2.602 -1.618 1.00 0.00 H new ATOM 0 HB2 ALA X 6 18.092 -3.772 -0.621 1.00 0.00 H new ATOM 0 HB3 ALA X 6 16.450 -4.159 -1.187 1.00 0.00 H new ATOM 93 N ALA X 7 14.304 -1.993 1.186 1.00 0.00 N ATOM 94 CA ALA X 7 12.929 -1.401 1.037 1.00 0.00 C ATOM 95 C ALA X 7 12.154 -2.085 -0.107 1.00 0.00 C ATOM 96 O ALA X 7 11.725 -1.449 -1.054 1.00 0.00 O ATOM 97 CB ALA X 7 13.149 0.095 0.767 1.00 0.00 C ATOM 0 H ALA X 7 14.530 -2.291 2.135 1.00 0.00 H new ATOM 0 HA ALA X 7 12.323 -1.550 1.931 1.00 0.00 H new ATOM 0 HB1 ALA X 7 12.185 0.589 0.648 1.00 0.00 H new ATOM 0 HB2 ALA X 7 13.684 0.541 1.605 1.00 0.00 H new ATOM 0 HB3 ALA X 7 13.735 0.218 -0.144 1.00 0.00 H new ATOM 103 N TYR X 8 11.980 -3.384 -0.016 1.00 0.00 N ATOM 104 CA TYR X 8 11.240 -4.142 -1.076 1.00 0.00 C ATOM 105 C TYR X 8 9.856 -4.543 -0.555 1.00 0.00 C ATOM 106 O TYR X 8 8.839 -4.187 -1.129 1.00 0.00 O ATOM 107 CB TYR X 8 12.108 -5.375 -1.373 1.00 0.00 C ATOM 108 CG TYR X 8 12.728 -5.255 -2.745 1.00 0.00 C ATOM 109 CD1 TYR X 8 12.041 -5.729 -3.869 1.00 0.00 C ATOM 110 CD2 TYR X 8 13.993 -4.671 -2.895 1.00 0.00 C ATOM 111 CE1 TYR X 8 12.616 -5.620 -5.140 1.00 0.00 C ATOM 112 CE2 TYR X 8 14.569 -4.563 -4.167 1.00 0.00 C ATOM 113 CZ TYR X 8 13.880 -5.037 -5.290 1.00 0.00 C ATOM 114 OH TYR X 8 14.447 -4.931 -6.544 1.00 0.00 O ATOM 0 H TYR X 8 12.323 -3.956 0.756 1.00 0.00 H new ATOM 0 HA TYR X 8 11.076 -3.552 -1.978 1.00 0.00 H new ATOM 0 HB2 TYR X 8 12.890 -5.469 -0.619 1.00 0.00 H new ATOM 0 HB3 TYR X 8 11.501 -6.279 -1.317 1.00 0.00 H new ATOM 0 HD1 TYR X 8 11.066 -6.179 -3.755 1.00 0.00 H new ATOM 0 HD2 TYR X 8 14.524 -4.304 -2.029 1.00 0.00 H new ATOM 0 HE1 TYR X 8 12.084 -5.986 -6.006 1.00 0.00 H new ATOM 0 HE2 TYR X 8 15.545 -4.114 -4.282 1.00 0.00 H new ATOM 0 HH TYR X 8 15.325 -4.502 -6.471 1.00 0.00 H new ATOM 124 N ALA X 9 9.822 -5.271 0.533 1.00 0.00 N ATOM 125 CA ALA X 9 8.518 -5.706 1.134 1.00 0.00 C ATOM 126 C ALA X 9 7.744 -4.475 1.619 1.00 0.00 C ATOM 127 O ALA X 9 6.546 -4.371 1.437 1.00 0.00 O ATOM 128 CB ALA X 9 8.881 -6.624 2.307 1.00 0.00 C ATOM 0 H ALA X 9 10.650 -5.587 1.038 1.00 0.00 H new ATOM 0 HA ALA X 9 7.884 -6.227 0.416 1.00 0.00 H new ATOM 0 HB1 ALA X 9 7.969 -6.976 2.789 1.00 0.00 H new ATOM 0 HB2 ALA X 9 9.450 -7.478 1.938 1.00 0.00 H new ATOM 0 HB3 ALA X 9 9.483 -6.072 3.029 1.00 0.00 H new ATOM 134 N LEU X 10 8.447 -3.546 2.222 1.00 0.00 N ATOM 135 CA LEU X 10 7.819 -2.283 2.735 1.00 0.00 C ATOM 136 C LEU X 10 7.140 -1.536 1.578 1.00 0.00 C ATOM 137 O LEU X 10 6.010 -1.099 1.689 1.00 0.00 O ATOM 138 CB LEU X 10 8.982 -1.447 3.283 1.00 0.00 C ATOM 139 CG LEU X 10 8.523 -0.631 4.495 1.00 0.00 C ATOM 140 CD1 LEU X 10 9.744 -0.171 5.293 1.00 0.00 C ATOM 141 CD2 LEU X 10 7.735 0.597 4.025 1.00 0.00 C ATOM 0 H LEU X 10 9.452 -3.611 2.384 1.00 0.00 H new ATOM 0 HA LEU X 10 7.063 -2.479 3.495 1.00 0.00 H new ATOM 0 HB2 LEU X 10 9.807 -2.101 3.567 1.00 0.00 H new ATOM 0 HB3 LEU X 10 9.357 -0.780 2.507 1.00 0.00 H new ATOM 0 HG LEU X 10 7.885 -1.252 5.124 1.00 0.00 H new ATOM 0 HD11 LEU X 10 9.417 0.410 6.156 1.00 0.00 H new ATOM 0 HD12 LEU X 10 10.305 -1.041 5.633 1.00 0.00 H new ATOM 0 HD13 LEU X 10 10.381 0.447 4.660 1.00 0.00 H new ATOM 0 HD21 LEU X 10 7.411 1.174 4.891 1.00 0.00 H new ATOM 0 HD22 LEU X 10 8.371 1.217 3.393 1.00 0.00 H new ATOM 0 HD23 LEU X 10 6.863 0.274 3.457 1.00 0.00 H new ATOM 153 N TYR X 11 7.838 -1.399 0.474 1.00 0.00 N ATOM 154 CA TYR X 11 7.268 -0.688 -0.717 1.00 0.00 C ATOM 155 C TYR X 11 6.155 -1.499 -1.409 1.00 0.00 C ATOM 156 O TYR X 11 5.518 -1.003 -2.319 1.00 0.00 O ATOM 157 CB TYR X 11 8.453 -0.459 -1.663 1.00 0.00 C ATOM 158 CG TYR X 11 9.050 0.905 -1.398 1.00 0.00 C ATOM 159 CD1 TYR X 11 9.808 1.128 -0.241 1.00 0.00 C ATOM 160 CD2 TYR X 11 8.841 1.948 -2.309 1.00 0.00 C ATOM 161 CE1 TYR X 11 10.357 2.392 0.003 1.00 0.00 C ATOM 162 CE2 TYR X 11 9.391 3.211 -2.064 1.00 0.00 C ATOM 163 CZ TYR X 11 10.148 3.434 -0.908 1.00 0.00 C ATOM 164 OH TYR X 11 10.688 4.681 -0.668 1.00 0.00 O ATOM 0 H TYR X 11 8.786 -1.752 0.346 1.00 0.00 H new ATOM 0 HA TYR X 11 6.795 0.247 -0.418 1.00 0.00 H new ATOM 0 HB2 TYR X 11 9.206 -1.233 -1.515 1.00 0.00 H new ATOM 0 HB3 TYR X 11 8.124 -0.529 -2.700 1.00 0.00 H new ATOM 0 HD1 TYR X 11 9.969 0.325 0.463 1.00 0.00 H new ATOM 0 HD2 TYR X 11 8.255 1.777 -3.200 1.00 0.00 H new ATOM 0 HE1 TYR X 11 10.942 2.564 0.894 1.00 0.00 H new ATOM 0 HE2 TYR X 11 9.231 4.015 -2.768 1.00 0.00 H new ATOM 0 HH TYR X 11 10.448 5.288 -1.399 1.00 0.00 H new ATOM 174 N GLY X 12 5.913 -2.720 -0.993 1.00 0.00 N ATOM 175 CA GLY X 12 4.842 -3.553 -1.620 1.00 0.00 C ATOM 176 C GLY X 12 3.543 -3.405 -0.820 1.00 0.00 C ATOM 177 O GLY X 12 2.478 -3.263 -1.388 1.00 0.00 O ATOM 0 H GLY X 12 6.420 -3.179 -0.236 1.00 0.00 H new ATOM 0 HA2 GLY X 12 4.683 -3.242 -2.653 1.00 0.00 H new ATOM 0 HA3 GLY X 12 5.148 -4.599 -1.646 1.00 0.00 H new ATOM 181 N VAL X 13 3.626 -3.435 0.492 1.00 0.00 N ATOM 182 CA VAL X 13 2.393 -3.297 1.342 1.00 0.00 C ATOM 183 C VAL X 13 1.947 -1.831 1.472 1.00 0.00 C ATOM 184 O VAL X 13 0.779 -1.563 1.682 1.00 0.00 O ATOM 185 CB VAL X 13 2.723 -3.904 2.721 1.00 0.00 C ATOM 186 CG1 VAL X 13 3.192 -5.355 2.562 1.00 0.00 C ATOM 187 CG2 VAL X 13 3.821 -3.098 3.432 1.00 0.00 C ATOM 0 H VAL X 13 4.496 -3.549 1.013 1.00 0.00 H new ATOM 0 HA VAL X 13 1.558 -3.822 0.878 1.00 0.00 H new ATOM 0 HB VAL X 13 1.815 -3.872 3.323 1.00 0.00 H new ATOM 0 HG11 VAL X 13 3.422 -5.773 3.542 1.00 0.00 H new ATOM 0 HG12 VAL X 13 2.403 -5.943 2.093 1.00 0.00 H new ATOM 0 HG13 VAL X 13 4.085 -5.382 1.937 1.00 0.00 H new ATOM 0 HG21 VAL X 13 4.033 -3.549 4.402 1.00 0.00 H new ATOM 0 HG22 VAL X 13 4.726 -3.101 2.824 1.00 0.00 H new ATOM 0 HG23 VAL X 13 3.484 -2.071 3.575 1.00 0.00 H new ATOM 197 N TRP X 14 2.857 -0.891 1.350 1.00 0.00 N ATOM 198 CA TRP X 14 2.494 0.563 1.466 1.00 0.00 C ATOM 199 C TRP X 14 1.437 0.973 0.417 1.00 0.00 C ATOM 200 O TRP X 14 0.411 1.519 0.785 1.00 0.00 O ATOM 201 CB TRP X 14 3.806 1.341 1.275 1.00 0.00 C ATOM 202 CG TRP X 14 3.598 2.814 1.488 1.00 0.00 C ATOM 203 CD1 TRP X 14 4.317 3.777 0.867 1.00 0.00 C ATOM 204 CD2 TRP X 14 2.646 3.513 2.353 1.00 0.00 C ATOM 205 NE1 TRP X 14 3.871 5.015 1.288 1.00 0.00 N ATOM 206 CE2 TRP X 14 2.843 4.907 2.202 1.00 0.00 C ATOM 207 CE3 TRP X 14 1.640 3.085 3.242 1.00 0.00 C ATOM 208 CZ2 TRP X 14 2.075 5.838 2.905 1.00 0.00 C ATOM 209 CZ3 TRP X 14 0.867 4.017 3.949 1.00 0.00 C ATOM 210 CH2 TRP X 14 1.083 5.391 3.781 1.00 0.00 C ATOM 0 H TRP X 14 3.846 -1.070 1.173 1.00 0.00 H new ATOM 0 HA TRP X 14 2.042 0.778 2.434 1.00 0.00 H new ATOM 0 HB2 TRP X 14 4.556 0.972 1.974 1.00 0.00 H new ATOM 0 HB3 TRP X 14 4.193 1.167 0.271 1.00 0.00 H new ATOM 0 HD1 TRP X 14 5.112 3.606 0.156 1.00 0.00 H new ATOM 0 HE1 TRP X 14 4.255 5.902 0.962 1.00 0.00 H new ATOM 0 HE3 TRP X 14 1.463 2.029 3.380 1.00 0.00 H new ATOM 0 HZ2 TRP X 14 2.247 6.896 2.772 1.00 0.00 H new ATOM 0 HZ3 TRP X 14 0.100 3.673 4.627 1.00 0.00 H new ATOM 0 HH2 TRP X 14 0.483 6.104 4.328 1.00 0.00 H new ATOM 221 N PRO X 15 1.700 0.703 -0.850 1.00 0.00 N ATOM 222 CA PRO X 15 0.726 1.068 -1.918 1.00 0.00 C ATOM 223 C PRO X 15 -0.537 0.201 -1.816 1.00 0.00 C ATOM 224 O PRO X 15 -1.597 0.626 -2.226 1.00 0.00 O ATOM 225 CB PRO X 15 1.494 0.821 -3.216 1.00 0.00 C ATOM 226 CG PRO X 15 2.532 -0.188 -2.859 1.00 0.00 C ATOM 227 CD PRO X 15 2.889 0.045 -1.416 1.00 0.00 C ATOM 0 HA PRO X 15 0.373 2.097 -1.848 1.00 0.00 H new ATOM 0 HB2 PRO X 15 0.835 0.450 -4.001 1.00 0.00 H new ATOM 0 HB3 PRO X 15 1.947 1.740 -3.588 1.00 0.00 H new ATOM 0 HG2 PRO X 15 2.153 -1.200 -3.005 1.00 0.00 H new ATOM 0 HG3 PRO X 15 3.410 -0.081 -3.496 1.00 0.00 H new ATOM 0 HD2 PRO X 15 3.107 -0.892 -0.904 1.00 0.00 H new ATOM 0 HD3 PRO X 15 3.775 0.673 -1.322 1.00 0.00 H new ATOM 235 N LEU X 16 -0.436 -0.995 -1.268 1.00 0.00 N ATOM 236 CA LEU X 16 -1.641 -1.876 -1.132 1.00 0.00 C ATOM 237 C LEU X 16 -2.627 -1.235 -0.153 1.00 0.00 C ATOM 238 O LEU X 16 -3.816 -1.216 -0.398 1.00 0.00 O ATOM 239 CB LEU X 16 -1.127 -3.228 -0.615 1.00 0.00 C ATOM 240 CG LEU X 16 -1.163 -4.269 -1.741 1.00 0.00 C ATOM 241 CD1 LEU X 16 -0.186 -3.882 -2.858 1.00 0.00 C ATOM 242 CD2 LEU X 16 -0.768 -5.636 -1.175 1.00 0.00 C ATOM 0 H LEU X 16 0.431 -1.395 -0.910 1.00 0.00 H new ATOM 0 HA LEU X 16 -2.168 -2.011 -2.077 1.00 0.00 H new ATOM 0 HB2 LEU X 16 -0.109 -3.120 -0.241 1.00 0.00 H new ATOM 0 HB3 LEU X 16 -1.740 -3.564 0.221 1.00 0.00 H new ATOM 0 HG LEU X 16 -2.171 -4.311 -2.153 1.00 0.00 H new ATOM 0 HD11 LEU X 16 -0.223 -4.631 -3.649 1.00 0.00 H new ATOM 0 HD12 LEU X 16 -0.465 -2.910 -3.265 1.00 0.00 H new ATOM 0 HD13 LEU X 16 0.825 -3.830 -2.455 1.00 0.00 H new ATOM 0 HD21 LEU X 16 -0.792 -6.380 -1.971 1.00 0.00 H new ATOM 0 HD22 LEU X 16 0.238 -5.581 -0.760 1.00 0.00 H new ATOM 0 HD23 LEU X 16 -1.469 -5.921 -0.391 1.00 0.00 H new ATOM 254 N LEU X 17 -2.133 -0.694 0.934 1.00 0.00 N ATOM 255 CA LEU X 17 -3.027 -0.020 1.932 1.00 0.00 C ATOM 256 C LEU X 17 -3.604 1.231 1.265 1.00 0.00 C ATOM 257 O LEU X 17 -4.766 1.549 1.425 1.00 0.00 O ATOM 258 CB LEU X 17 -2.137 0.346 3.134 1.00 0.00 C ATOM 259 CG LEU X 17 -2.876 0.126 4.464 1.00 0.00 C ATOM 260 CD1 LEU X 17 -4.189 0.916 4.491 1.00 0.00 C ATOM 261 CD2 LEU X 17 -3.172 -1.366 4.655 1.00 0.00 C ATOM 0 H LEU X 17 -1.142 -0.690 1.176 1.00 0.00 H new ATOM 0 HA LEU X 17 -3.854 -0.648 2.264 1.00 0.00 H new ATOM 0 HB2 LEU X 17 -1.230 -0.258 3.115 1.00 0.00 H new ATOM 0 HB3 LEU X 17 -1.827 1.388 3.056 1.00 0.00 H new ATOM 0 HG LEU X 17 -2.238 0.479 5.274 1.00 0.00 H new ATOM 0 HD11 LEU X 17 -4.696 0.746 5.441 1.00 0.00 H new ATOM 0 HD12 LEU X 17 -3.976 1.979 4.378 1.00 0.00 H new ATOM 0 HD13 LEU X 17 -4.830 0.585 3.673 1.00 0.00 H new ATOM 0 HD21 LEU X 17 -3.696 -1.515 5.599 1.00 0.00 H new ATOM 0 HD22 LEU X 17 -3.795 -1.721 3.834 1.00 0.00 H new ATOM 0 HD23 LEU X 17 -2.236 -1.924 4.667 1.00 0.00 H new ATOM 273 N LEU X 18 -2.788 1.914 0.497 1.00 0.00 N ATOM 274 CA LEU X 18 -3.252 3.137 -0.232 1.00 0.00 C ATOM 275 C LEU X 18 -4.328 2.696 -1.234 1.00 0.00 C ATOM 276 O LEU X 18 -5.341 3.353 -1.396 1.00 0.00 O ATOM 277 CB LEU X 18 -2.010 3.691 -0.947 1.00 0.00 C ATOM 278 CG LEU X 18 -1.571 5.003 -0.289 1.00 0.00 C ATOM 279 CD1 LEU X 18 -1.084 4.735 1.139 1.00 0.00 C ATOM 280 CD2 LEU X 18 -0.430 5.621 -1.100 1.00 0.00 C ATOM 0 H LEU X 18 -1.809 1.673 0.343 1.00 0.00 H new ATOM 0 HA LEU X 18 -3.681 3.901 0.417 1.00 0.00 H new ATOM 0 HB2 LEU X 18 -1.200 2.963 -0.903 1.00 0.00 H new ATOM 0 HB3 LEU X 18 -2.231 3.859 -2.001 1.00 0.00 H new ATOM 0 HG LEU X 18 -2.419 5.688 -0.259 1.00 0.00 H new ATOM 0 HD11 LEU X 18 -0.774 5.673 1.600 1.00 0.00 H new ATOM 0 HD12 LEU X 18 -1.892 4.294 1.722 1.00 0.00 H new ATOM 0 HD13 LEU X 18 -0.239 4.047 1.112 1.00 0.00 H new ATOM 0 HD21 LEU X 18 -0.116 6.555 -0.633 1.00 0.00 H new ATOM 0 HD22 LEU X 18 0.412 4.929 -1.129 1.00 0.00 H new ATOM 0 HD23 LEU X 18 -0.772 5.820 -2.116 1.00 0.00 H new ATOM 292 N LEU X 19 -4.110 1.567 -1.885 1.00 0.00 N ATOM 293 CA LEU X 19 -5.104 1.029 -2.864 1.00 0.00 C ATOM 294 C LEU X 19 -6.363 0.630 -2.090 1.00 0.00 C ATOM 295 O LEU X 19 -7.471 0.902 -2.508 1.00 0.00 O ATOM 296 CB LEU X 19 -4.444 -0.203 -3.500 1.00 0.00 C ATOM 297 CG LEU X 19 -4.555 -0.130 -5.023 1.00 0.00 C ATOM 298 CD1 LEU X 19 -3.385 -0.886 -5.655 1.00 0.00 C ATOM 299 CD2 LEU X 19 -5.878 -0.761 -5.469 1.00 0.00 C ATOM 0 H LEU X 19 -3.273 0.995 -1.773 1.00 0.00 H new ATOM 0 HA LEU X 19 -5.384 1.752 -3.631 1.00 0.00 H new ATOM 0 HB2 LEU X 19 -3.396 -0.256 -3.206 1.00 0.00 H new ATOM 0 HB3 LEU X 19 -4.924 -1.111 -3.136 1.00 0.00 H new ATOM 0 HG LEU X 19 -4.527 0.912 -5.342 1.00 0.00 H new ATOM 0 HD11 LEU X 19 -3.463 -0.835 -6.741 1.00 0.00 H new ATOM 0 HD12 LEU X 19 -2.445 -0.434 -5.337 1.00 0.00 H new ATOM 0 HD13 LEU X 19 -3.412 -1.929 -5.338 1.00 0.00 H new ATOM 0 HD21 LEU X 19 -5.958 -0.709 -6.555 1.00 0.00 H new ATOM 0 HD22 LEU X 19 -5.909 -1.803 -5.152 1.00 0.00 H new ATOM 0 HD23 LEU X 19 -6.710 -0.220 -5.018 1.00 0.00 H new ATOM 311 N LEU X 20 -6.170 0.001 -0.954 1.00 0.00 N ATOM 312 CA LEU X 20 -7.315 -0.429 -0.086 1.00 0.00 C ATOM 313 C LEU X 20 -8.123 0.811 0.319 1.00 0.00 C ATOM 314 O LEU X 20 -9.338 0.778 0.354 1.00 0.00 O ATOM 315 CB LEU X 20 -6.670 -1.093 1.142 1.00 0.00 C ATOM 316 CG LEU X 20 -6.822 -2.615 1.061 1.00 0.00 C ATOM 317 CD1 LEU X 20 -5.792 -3.280 1.977 1.00 0.00 C ATOM 318 CD2 LEU X 20 -8.231 -3.018 1.506 1.00 0.00 C ATOM 0 H LEU X 20 -5.249 -0.237 -0.585 1.00 0.00 H new ATOM 0 HA LEU X 20 -7.996 -1.117 -0.588 1.00 0.00 H new ATOM 0 HB2 LEU X 20 -5.614 -0.828 1.195 1.00 0.00 H new ATOM 0 HB3 LEU X 20 -7.138 -0.721 2.053 1.00 0.00 H new ATOM 0 HG LEU X 20 -6.661 -2.938 0.033 1.00 0.00 H new ATOM 0 HD11 LEU X 20 -5.900 -4.363 1.920 1.00 0.00 H new ATOM 0 HD12 LEU X 20 -4.788 -2.998 1.660 1.00 0.00 H new ATOM 0 HD13 LEU X 20 -5.954 -2.953 3.004 1.00 0.00 H new ATOM 0 HD21 LEU X 20 -8.335 -4.101 1.447 1.00 0.00 H new ATOM 0 HD22 LEU X 20 -8.395 -2.693 2.533 1.00 0.00 H new ATOM 0 HD23 LEU X 20 -8.967 -2.547 0.855 1.00 0.00 H new ATOM 330 N LEU X 21 -7.448 1.904 0.610 1.00 0.00 N ATOM 331 CA LEU X 21 -8.152 3.169 1.000 1.00 0.00 C ATOM 332 C LEU X 21 -8.989 3.676 -0.186 1.00 0.00 C ATOM 333 O LEU X 21 -10.074 4.200 -0.013 1.00 0.00 O ATOM 334 CB LEU X 21 -7.030 4.159 1.358 1.00 0.00 C ATOM 335 CG LEU X 21 -7.509 5.227 2.355 1.00 0.00 C ATOM 336 CD1 LEU X 21 -8.504 6.175 1.682 1.00 0.00 C ATOM 337 CD2 LEU X 21 -8.172 4.564 3.569 1.00 0.00 C ATOM 0 H LEU X 21 -6.430 1.971 0.593 1.00 0.00 H new ATOM 0 HA LEU X 21 -8.837 3.033 1.837 1.00 0.00 H new ATOM 0 HB2 LEU X 21 -6.187 3.615 1.785 1.00 0.00 H new ATOM 0 HB3 LEU X 21 -6.670 4.644 0.451 1.00 0.00 H new ATOM 0 HG LEU X 21 -6.642 5.797 2.689 1.00 0.00 H new ATOM 0 HD11 LEU X 21 -8.834 6.926 2.400 1.00 0.00 H new ATOM 0 HD12 LEU X 21 -8.023 6.668 0.837 1.00 0.00 H new ATOM 0 HD13 LEU X 21 -9.365 5.608 1.328 1.00 0.00 H new ATOM 0 HD21 LEU X 21 -8.506 5.333 4.266 1.00 0.00 H new ATOM 0 HD22 LEU X 21 -9.029 3.976 3.240 1.00 0.00 H new ATOM 0 HD23 LEU X 21 -7.453 3.912 4.065 1.00 0.00 H new ATOM 349 N ALA X 22 -8.484 3.503 -1.382 1.00 0.00 N ATOM 350 CA ALA X 22 -9.215 3.947 -2.611 1.00 0.00 C ATOM 351 C ALA X 22 -10.209 2.875 -3.100 1.00 0.00 C ATOM 352 O ALA X 22 -10.882 3.071 -4.097 1.00 0.00 O ATOM 353 CB ALA X 22 -8.125 4.193 -3.659 1.00 0.00 C ATOM 0 H ALA X 22 -7.580 3.065 -1.562 1.00 0.00 H new ATOM 0 HA ALA X 22 -9.810 4.839 -2.417 1.00 0.00 H new ATOM 0 HB1 ALA X 22 -8.584 4.522 -4.591 1.00 0.00 H new ATOM 0 HB2 ALA X 22 -7.442 4.962 -3.299 1.00 0.00 H new ATOM 0 HB3 ALA X 22 -7.573 3.270 -3.833 1.00 0.00 H new ATOM 359 N LEU X 23 -10.317 1.755 -2.415 1.00 0.00 N ATOM 360 CA LEU X 23 -11.272 0.679 -2.842 1.00 0.00 C ATOM 361 C LEU X 23 -12.183 0.219 -1.676 1.00 0.00 C ATOM 362 O LEU X 23 -12.318 -0.965 -1.422 1.00 0.00 O ATOM 363 CB LEU X 23 -10.356 -0.450 -3.295 1.00 0.00 C ATOM 364 CG LEU X 23 -10.737 -0.974 -4.689 1.00 0.00 C ATOM 365 CD1 LEU X 23 -12.200 -1.429 -4.716 1.00 0.00 C ATOM 366 CD2 LEU X 23 -10.527 0.127 -5.736 1.00 0.00 C ATOM 0 H LEU X 23 -9.781 1.541 -1.574 1.00 0.00 H new ATOM 0 HA LEU X 23 -11.956 1.017 -3.620 1.00 0.00 H new ATOM 0 HB2 LEU X 23 -9.325 -0.097 -3.309 1.00 0.00 H new ATOM 0 HB3 LEU X 23 -10.403 -1.267 -2.575 1.00 0.00 H new ATOM 0 HG LEU X 23 -10.099 -1.827 -4.920 1.00 0.00 H new ATOM 0 HD11 LEU X 23 -12.449 -1.796 -5.712 1.00 0.00 H new ATOM 0 HD12 LEU X 23 -12.346 -2.227 -3.988 1.00 0.00 H new ATOM 0 HD13 LEU X 23 -12.847 -0.588 -4.467 1.00 0.00 H new ATOM 0 HD21 LEU X 23 -10.799 -0.251 -6.721 1.00 0.00 H new ATOM 0 HD22 LEU X 23 -11.153 0.986 -5.492 1.00 0.00 H new ATOM 0 HD23 LEU X 23 -9.480 0.430 -5.740 1.00 0.00 H new ATOM 378 N PRO X 24 -12.781 1.175 -1.009 1.00 0.00 N ATOM 379 CA PRO X 24 -13.692 0.895 0.137 1.00 0.00 C ATOM 380 C PRO X 24 -15.037 0.313 -0.344 1.00 0.00 C ATOM 381 O PRO X 24 -15.513 0.662 -1.412 1.00 0.00 O ATOM 382 CB PRO X 24 -13.896 2.271 0.772 1.00 0.00 C ATOM 383 CG PRO X 24 -13.646 3.248 -0.331 1.00 0.00 C ATOM 384 CD PRO X 24 -12.656 2.605 -1.263 1.00 0.00 C ATOM 0 HA PRO X 24 -13.283 0.158 0.828 1.00 0.00 H new ATOM 0 HB2 PRO X 24 -14.905 2.376 1.171 1.00 0.00 H new ATOM 0 HB3 PRO X 24 -13.207 2.428 1.602 1.00 0.00 H new ATOM 0 HG2 PRO X 24 -14.572 3.486 -0.854 1.00 0.00 H new ATOM 0 HG3 PRO X 24 -13.253 4.185 0.064 1.00 0.00 H new ATOM 0 HD2 PRO X 24 -12.879 2.843 -2.303 1.00 0.00 H new ATOM 0 HD3 PRO X 24 -11.643 2.955 -1.066 1.00 0.00 H new ATOM 392 N PRO X 25 -15.613 -0.551 0.467 1.00 0.00 N ATOM 393 CA PRO X 25 -16.921 -1.179 0.119 1.00 0.00 C ATOM 394 C PRO X 25 -18.063 -0.155 0.237 1.00 0.00 C ATOM 395 O PRO X 25 -17.884 0.935 0.752 1.00 0.00 O ATOM 396 CB PRO X 25 -17.072 -2.298 1.148 1.00 0.00 C ATOM 397 CG PRO X 25 -16.244 -1.867 2.312 1.00 0.00 C ATOM 398 CD PRO X 25 -15.119 -1.030 1.768 1.00 0.00 C ATOM 0 HA PRO X 25 -16.958 -1.548 -0.906 1.00 0.00 H new ATOM 0 HB2 PRO X 25 -18.115 -2.433 1.434 1.00 0.00 H new ATOM 0 HB3 PRO X 25 -16.725 -3.251 0.748 1.00 0.00 H new ATOM 0 HG2 PRO X 25 -16.843 -1.294 3.020 1.00 0.00 H new ATOM 0 HG3 PRO X 25 -15.856 -2.732 2.850 1.00 0.00 H new ATOM 0 HD2 PRO X 25 -14.884 -0.200 2.434 1.00 0.00 H new ATOM 0 HD3 PRO X 25 -14.207 -1.616 1.655 1.00 0.00 H new ATOM 406 N ARG X 26 -19.233 -0.509 -0.238 1.00 0.00 N ATOM 407 CA ARG X 26 -20.403 0.422 -0.168 1.00 0.00 C ATOM 408 C ARG X 26 -21.513 -0.199 0.697 1.00 0.00 C ATOM 409 O ARG X 26 -21.706 0.198 1.832 1.00 0.00 O ATOM 410 CB ARG X 26 -20.851 0.616 -1.626 1.00 0.00 C ATOM 411 CG ARG X 26 -20.008 1.707 -2.301 1.00 0.00 C ATOM 412 CD ARG X 26 -18.694 1.110 -2.830 1.00 0.00 C ATOM 413 NE ARG X 26 -18.694 1.339 -4.307 1.00 0.00 N ATOM 414 CZ ARG X 26 -17.928 0.611 -5.076 1.00 0.00 C ATOM 415 NH1 ARG X 26 -18.349 -0.552 -5.500 1.00 0.00 N ATOM 416 NH2 ARG X 26 -16.740 1.049 -5.411 1.00 0.00 N ATOM 0 H ARG X 26 -19.429 -1.410 -0.674 1.00 0.00 H new ATOM 0 HA ARG X 26 -20.157 1.379 0.292 1.00 0.00 H new ATOM 0 HB2 ARG X 26 -20.750 -0.322 -2.173 1.00 0.00 H new ATOM 0 HB3 ARG X 26 -21.905 0.891 -1.656 1.00 0.00 H new ATOM 0 HG2 ARG X 26 -20.569 2.155 -3.121 1.00 0.00 H new ATOM 0 HG3 ARG X 26 -19.793 2.504 -1.589 1.00 0.00 H new ATOM 0 HD2 ARG X 26 -17.833 1.588 -2.362 1.00 0.00 H new ATOM 0 HD3 ARG X 26 -18.630 0.046 -2.601 1.00 0.00 H new ATOM 0 HE ARG X 26 -19.290 2.061 -4.713 1.00 0.00 H new ATOM 0 HH11 ARG X 26 -19.273 -0.889 -5.231 1.00 0.00 H new ATOM 0 HH12 ARG X 26 -17.753 -1.122 -6.100 1.00 0.00 H new ATOM 0 HH21 ARG X 26 -16.416 1.955 -5.072 1.00 0.00 H new ATOM 0 HH22 ARG X 26 -16.139 0.484 -6.011 1.00 0.00 H new ATOM 430 N ALA X 27 -22.236 -1.167 0.175 1.00 0.00 N ATOM 431 CA ALA X 27 -23.335 -1.825 0.957 1.00 0.00 C ATOM 432 C ALA X 27 -23.630 -3.233 0.405 1.00 0.00 C ATOM 433 O ALA X 27 -24.761 -3.688 0.424 1.00 0.00 O ATOM 434 CB ALA X 27 -24.548 -0.906 0.788 1.00 0.00 C ATOM 0 H ALA X 27 -22.109 -1.532 -0.769 1.00 0.00 H new ATOM 0 HA ALA X 27 -23.069 -1.957 2.006 1.00 0.00 H new ATOM 0 HB1 ALA X 27 -25.397 -1.320 1.333 1.00 0.00 H new ATOM 0 HB2 ALA X 27 -24.312 0.083 1.180 1.00 0.00 H new ATOM 0 HB3 ALA X 27 -24.800 -0.826 -0.270 1.00 0.00 H new ATOM 440 N TYR X 28 -22.621 -3.925 -0.083 1.00 0.00 N ATOM 441 CA TYR X 28 -22.829 -5.305 -0.639 1.00 0.00 C ATOM 442 C TYR X 28 -21.500 -6.071 -0.798 1.00 0.00 C ATOM 443 O TYR X 28 -21.467 -7.262 -0.555 1.00 0.00 O ATOM 444 CB TYR X 28 -23.542 -5.126 -1.994 1.00 0.00 C ATOM 445 CG TYR X 28 -22.646 -4.464 -3.021 1.00 0.00 C ATOM 446 CD1 TYR X 28 -22.569 -3.068 -3.092 1.00 0.00 C ATOM 447 CD2 TYR X 28 -21.894 -5.252 -3.902 1.00 0.00 C ATOM 448 CE1 TYR X 28 -21.742 -2.460 -4.042 1.00 0.00 C ATOM 449 CE2 TYR X 28 -21.067 -4.645 -4.851 1.00 0.00 C ATOM 450 CZ TYR X 28 -20.990 -3.248 -4.921 1.00 0.00 C ATOM 451 OH TYR X 28 -20.175 -2.647 -5.857 1.00 0.00 O ATOM 0 H TYR X 28 -21.658 -3.590 -0.120 1.00 0.00 H new ATOM 0 HA TYR X 28 -23.429 -5.906 0.044 1.00 0.00 H new ATOM 0 HB2 TYR X 28 -23.864 -6.099 -2.366 1.00 0.00 H new ATOM 0 HB3 TYR X 28 -24.440 -4.525 -1.855 1.00 0.00 H new ATOM 0 HD1 TYR X 28 -23.148 -2.460 -2.413 1.00 0.00 H new ATOM 0 HD2 TYR X 28 -21.953 -6.329 -3.848 1.00 0.00 H new ATOM 0 HE1 TYR X 28 -21.684 -1.383 -4.097 1.00 0.00 H new ATOM 0 HE2 TYR X 28 -20.487 -5.253 -5.530 1.00 0.00 H new ATOM 0 HH TYR X 28 -19.722 -3.336 -6.387 1.00 0.00 H new ATOM 461 N ALA X 29 -20.426 -5.405 -1.199 1.00 0.00 N ATOM 462 CA ALA X 29 -19.089 -6.067 -1.386 1.00 0.00 C ATOM 463 C ALA X 29 -19.124 -7.032 -2.587 1.00 0.00 C ATOM 464 O ALA X 29 -18.744 -6.599 -3.662 1.00 0.00 O ATOM 465 CB ALA X 29 -18.760 -6.788 -0.067 1.00 0.00 C ATOM 466 OXT ALA X 29 -19.527 -8.175 -2.427 1.00 0.00 O ATOM 0 H ALA X 29 -20.428 -4.407 -1.408 1.00 0.00 H new ATOM 0 HA ALA X 29 -18.311 -5.338 -1.611 1.00 0.00 H new ATOM 0 HB1 ALA X 29 -17.794 -7.285 -0.155 1.00 0.00 H new ATOM 0 HB2 ALA X 29 -18.721 -6.062 0.745 1.00 0.00 H new ATOM 0 HB3 ALA X 29 -19.531 -7.528 0.145 1.00 0.00 H new TER 472 ALA X 29