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 Set 1.1: X 1 ARG N :NH3+ 146:sc= 0.975 (180deg=0) USER MOD Set 1.2: X 8 TYR OH : rot 180:sc= 0.841 USER MOD Single : X 11 TYR OH : rot 180:sc= 0 USER MOD Single : X 28 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N ARG X 1 14.511 -6.841 -7.552 1.00 0.00 N ATOM 2 CA ARG X 1 15.977 -7.070 -7.326 1.00 0.00 C ATOM 3 C ARG X 1 16.643 -5.811 -6.736 1.00 0.00 C ATOM 4 O ARG X 1 17.714 -5.408 -7.153 1.00 0.00 O ATOM 5 CB ARG X 1 16.558 -7.403 -8.707 1.00 0.00 C ATOM 6 CG ARG X 1 16.468 -8.913 -8.954 1.00 0.00 C ATOM 7 CD ARG X 1 16.407 -9.188 -10.460 1.00 0.00 C ATOM 8 NE ARG X 1 16.904 -10.587 -10.619 1.00 0.00 N ATOM 9 CZ ARG X 1 16.058 -11.576 -10.749 1.00 0.00 C ATOM 10 NH1 ARG X 1 15.615 -12.197 -9.684 1.00 0.00 N ATOM 11 NH2 ARG X 1 15.661 -11.940 -11.942 1.00 0.00 N ATOM 0 H1 ARG X 1 14.204 -7.364 -8.397 1.00 0.00 H new ATOM 0 H2 ARG X 1 13.976 -7.175 -6.725 1.00 0.00 H new ATOM 0 H3 ARG X 1 14.336 -5.825 -7.691 1.00 0.00 H new ATOM 0 HA ARG X 1 16.155 -7.874 -6.612 1.00 0.00 H new ATOM 0 HB2 ARG X 1 16.012 -6.865 -9.482 1.00 0.00 H new ATOM 0 HB3 ARG X 1 17.596 -7.077 -8.764 1.00 0.00 H new ATOM 0 HG2 ARG X 1 17.332 -9.415 -8.518 1.00 0.00 H new ATOM 0 HG3 ARG X 1 15.583 -9.319 -8.464 1.00 0.00 H new ATOM 0 HD2 ARG X 1 15.390 -9.085 -10.839 1.00 0.00 H new ATOM 0 HD3 ARG X 1 17.027 -8.484 -11.015 1.00 0.00 H new ATOM 0 HE ARG X 1 17.907 -10.772 -10.626 1.00 0.00 H new ATOM 0 HH11 ARG X 1 15.930 -11.909 -8.758 1.00 0.00 H new ATOM 0 HH12 ARG X 1 14.955 -12.969 -9.781 1.00 0.00 H new ATOM 0 HH21 ARG X 1 16.011 -11.453 -12.767 1.00 0.00 H new ATOM 0 HH22 ARG X 1 15.001 -12.711 -12.047 1.00 0.00 H new ATOM 27 N LEU X 2 16.012 -5.193 -5.766 1.00 0.00 N ATOM 28 CA LEU X 2 16.586 -3.963 -5.133 1.00 0.00 C ATOM 29 C LEU X 2 16.314 -3.973 -3.621 1.00 0.00 C ATOM 30 O LEU X 2 15.195 -3.764 -3.190 1.00 0.00 O ATOM 31 CB LEU X 2 15.873 -2.791 -5.822 1.00 0.00 C ATOM 32 CG LEU X 2 16.444 -1.454 -5.327 1.00 0.00 C ATOM 33 CD1 LEU X 2 16.679 -0.516 -6.513 1.00 0.00 C ATOM 34 CD2 LEU X 2 15.453 -0.799 -4.358 1.00 0.00 C ATOM 0 H LEU X 2 15.115 -5.491 -5.382 1.00 0.00 H new ATOM 0 HA LEU X 2 17.667 -3.895 -5.252 1.00 0.00 H new ATOM 0 HB2 LEU X 2 15.994 -2.868 -6.903 1.00 0.00 H new ATOM 0 HB3 LEU X 2 14.803 -2.836 -5.617 1.00 0.00 H new ATOM 0 HG LEU X 2 17.390 -1.640 -4.818 1.00 0.00 H new ATOM 0 HD11 LEU X 2 17.084 0.430 -6.154 1.00 0.00 H new ATOM 0 HD12 LEU X 2 17.386 -0.974 -7.205 1.00 0.00 H new ATOM 0 HD13 LEU X 2 15.735 -0.335 -7.026 1.00 0.00 H new ATOM 0 HD21 LEU X 2 15.860 0.150 -4.008 1.00 0.00 H new ATOM 0 HD22 LEU X 2 14.507 -0.621 -4.870 1.00 0.00 H new ATOM 0 HD23 LEU X 2 15.287 -1.459 -3.507 1.00 0.00 H new ATOM 46 N VAL X 3 17.340 -4.213 -2.828 1.00 0.00 N ATOM 47 CA VAL X 3 17.209 -4.249 -1.328 1.00 0.00 C ATOM 48 C VAL X 3 16.067 -5.199 -0.898 1.00 0.00 C ATOM 49 O VAL X 3 15.032 -4.772 -0.415 1.00 0.00 O ATOM 50 CB VAL X 3 16.945 -2.800 -0.901 1.00 0.00 C ATOM 51 CG1 VAL X 3 16.968 -2.686 0.628 1.00 0.00 C ATOM 52 CG2 VAL X 3 18.016 -1.866 -1.480 1.00 0.00 C ATOM 0 H VAL X 3 18.286 -4.390 -3.167 1.00 0.00 H new ATOM 0 HA VAL X 3 18.108 -4.636 -0.848 1.00 0.00 H new ATOM 0 HB VAL X 3 15.965 -2.510 -1.279 1.00 0.00 H new ATOM 0 HG11 VAL X 3 16.779 -1.653 0.919 1.00 0.00 H new ATOM 0 HG12 VAL X 3 16.197 -3.329 1.052 1.00 0.00 H new ATOM 0 HG13 VAL X 3 17.944 -2.995 1.001 1.00 0.00 H new ATOM 0 HG21 VAL X 3 17.813 -0.842 -1.167 1.00 0.00 H new ATOM 0 HG22 VAL X 3 18.998 -2.169 -1.116 1.00 0.00 H new ATOM 0 HG23 VAL X 3 17.999 -1.923 -2.568 1.00 0.00 H new ATOM 62 N PRO X 4 16.309 -6.474 -1.094 1.00 0.00 N ATOM 63 CA PRO X 4 15.318 -7.525 -0.736 1.00 0.00 C ATOM 64 C PRO X 4 15.196 -7.652 0.788 1.00 0.00 C ATOM 65 O PRO X 4 16.180 -7.799 1.491 1.00 0.00 O ATOM 66 CB PRO X 4 15.885 -8.787 -1.386 1.00 0.00 C ATOM 67 CG PRO X 4 17.351 -8.533 -1.511 1.00 0.00 C ATOM 68 CD PRO X 4 17.529 -7.047 -1.667 1.00 0.00 C ATOM 0 HA PRO X 4 14.307 -7.311 -1.082 1.00 0.00 H new ATOM 0 HB2 PRO X 4 15.688 -9.668 -0.775 1.00 0.00 H new ATOM 0 HB3 PRO X 4 15.431 -8.967 -2.361 1.00 0.00 H new ATOM 0 HG2 PRO X 4 17.881 -8.894 -0.630 1.00 0.00 H new ATOM 0 HG3 PRO X 4 17.762 -9.063 -2.370 1.00 0.00 H new ATOM 0 HD2 PRO X 4 18.418 -6.696 -1.143 1.00 0.00 H new ATOM 0 HD3 PRO X 4 17.646 -6.768 -2.714 1.00 0.00 H new ATOM 76 N GLY X 5 13.986 -7.583 1.287 1.00 0.00 N ATOM 77 CA GLY X 5 13.746 -7.683 2.757 1.00 0.00 C ATOM 78 C GLY X 5 13.322 -6.311 3.288 1.00 0.00 C ATOM 79 O GLY X 5 12.316 -6.188 3.959 1.00 0.00 O ATOM 0 H GLY X 5 13.142 -7.460 0.727 1.00 0.00 H new ATOM 0 HA2 GLY X 5 12.971 -8.422 2.962 1.00 0.00 H new ATOM 0 HA3 GLY X 5 14.650 -8.020 3.264 1.00 0.00 H new ATOM 83 N ALA X 6 14.086 -5.284 2.990 1.00 0.00 N ATOM 84 CA ALA X 6 13.742 -3.908 3.470 1.00 0.00 C ATOM 85 C ALA X 6 12.932 -3.143 2.418 1.00 0.00 C ATOM 86 O ALA X 6 11.904 -2.567 2.719 1.00 0.00 O ATOM 87 CB ALA X 6 15.083 -3.217 3.733 1.00 0.00 C ATOM 0 H ALA X 6 14.938 -5.342 2.432 1.00 0.00 H new ATOM 0 HA ALA X 6 13.123 -3.942 4.366 1.00 0.00 H new ATOM 0 HB1 ALA X 6 14.906 -2.202 4.088 1.00 0.00 H new ATOM 0 HB2 ALA X 6 15.637 -3.774 4.488 1.00 0.00 H new ATOM 0 HB3 ALA X 6 15.662 -3.183 2.810 1.00 0.00 H new ATOM 93 N ALA X 7 13.389 -3.138 1.193 1.00 0.00 N ATOM 94 CA ALA X 7 12.660 -2.412 0.101 1.00 0.00 C ATOM 95 C ALA X 7 11.608 -3.302 -0.588 1.00 0.00 C ATOM 96 O ALA X 7 11.108 -2.959 -1.643 1.00 0.00 O ATOM 97 CB ALA X 7 13.746 -1.993 -0.891 1.00 0.00 C ATOM 0 H ALA X 7 14.244 -3.609 0.896 1.00 0.00 H new ATOM 0 HA ALA X 7 12.106 -1.562 0.498 1.00 0.00 H new ATOM 0 HB1 ALA X 7 13.291 -1.454 -1.722 1.00 0.00 H new ATOM 0 HB2 ALA X 7 14.466 -1.346 -0.390 1.00 0.00 H new ATOM 0 HB3 ALA X 7 14.255 -2.880 -1.269 1.00 0.00 H new ATOM 103 N TYR X 8 11.262 -4.429 -0.009 1.00 0.00 N ATOM 104 CA TYR X 8 10.239 -5.328 -0.631 1.00 0.00 C ATOM 105 C TYR X 8 8.931 -5.201 0.152 1.00 0.00 C ATOM 106 O TYR X 8 7.883 -4.951 -0.413 1.00 0.00 O ATOM 107 CB TYR X 8 10.816 -6.748 -0.535 1.00 0.00 C ATOM 108 CG TYR X 8 11.685 -7.060 -1.738 1.00 0.00 C ATOM 109 CD1 TYR X 8 12.599 -6.116 -2.232 1.00 0.00 C ATOM 110 CD2 TYR X 8 11.576 -8.308 -2.361 1.00 0.00 C ATOM 111 CE1 TYR X 8 13.394 -6.421 -3.340 1.00 0.00 C ATOM 112 CE2 TYR X 8 12.374 -8.613 -3.471 1.00 0.00 C ATOM 113 CZ TYR X 8 13.283 -7.668 -3.960 1.00 0.00 C ATOM 114 OH TYR X 8 14.071 -7.967 -5.053 1.00 0.00 O ATOM 0 H TYR X 8 11.648 -4.765 0.873 1.00 0.00 H new ATOM 0 HA TYR X 8 10.025 -5.075 -1.669 1.00 0.00 H new ATOM 0 HB2 TYR X 8 11.403 -6.846 0.378 1.00 0.00 H new ATOM 0 HB3 TYR X 8 10.003 -7.472 -0.470 1.00 0.00 H new ATOM 0 HD1 TYR X 8 12.688 -5.151 -1.754 1.00 0.00 H new ATOM 0 HD2 TYR X 8 10.875 -9.038 -1.985 1.00 0.00 H new ATOM 0 HE1 TYR X 8 14.095 -5.692 -3.718 1.00 0.00 H new ATOM 0 HE2 TYR X 8 12.288 -9.577 -3.949 1.00 0.00 H new ATOM 0 HH TYR X 8 13.870 -8.875 -5.363 1.00 0.00 H new ATOM 124 N ALA X 9 9.005 -5.359 1.451 1.00 0.00 N ATOM 125 CA ALA X 9 7.787 -5.241 2.316 1.00 0.00 C ATOM 126 C ALA X 9 7.273 -3.796 2.286 1.00 0.00 C ATOM 127 O ALA X 9 6.081 -3.560 2.238 1.00 0.00 O ATOM 128 CB ALA X 9 8.230 -5.639 3.728 1.00 0.00 C ATOM 0 H ALA X 9 9.867 -5.567 1.955 1.00 0.00 H new ATOM 0 HA ALA X 9 6.974 -5.881 1.972 1.00 0.00 H new ATOM 0 HB1 ALA X 9 7.381 -5.573 4.408 1.00 0.00 H new ATOM 0 HB2 ALA X 9 8.606 -6.662 3.716 1.00 0.00 H new ATOM 0 HB3 ALA X 9 9.018 -4.966 4.065 1.00 0.00 H new ATOM 134 N LEU X 10 8.176 -2.842 2.301 1.00 0.00 N ATOM 135 CA LEU X 10 7.785 -1.393 2.262 1.00 0.00 C ATOM 136 C LEU X 10 7.009 -1.114 0.967 1.00 0.00 C ATOM 137 O LEU X 10 5.912 -0.587 0.992 1.00 0.00 O ATOM 138 CB LEU X 10 9.103 -0.603 2.274 1.00 0.00 C ATOM 139 CG LEU X 10 8.942 0.670 3.111 1.00 0.00 C ATOM 140 CD1 LEU X 10 10.317 1.156 3.576 1.00 0.00 C ATOM 141 CD2 LEU X 10 8.282 1.762 2.263 1.00 0.00 C ATOM 0 H LEU X 10 9.182 -3.008 2.339 1.00 0.00 H new ATOM 0 HA LEU X 10 7.149 -1.114 3.102 1.00 0.00 H new ATOM 0 HB2 LEU X 10 9.903 -1.220 2.685 1.00 0.00 H new ATOM 0 HB3 LEU X 10 9.391 -0.344 1.255 1.00 0.00 H new ATOM 0 HG LEU X 10 8.318 0.453 3.978 1.00 0.00 H new ATOM 0 HD11 LEU X 10 10.201 2.062 4.171 1.00 0.00 H new ATOM 0 HD12 LEU X 10 10.791 0.383 4.181 1.00 0.00 H new ATOM 0 HD13 LEU X 10 10.940 1.370 2.708 1.00 0.00 H new ATOM 0 HD21 LEU X 10 8.168 2.667 2.860 1.00 0.00 H new ATOM 0 HD22 LEU X 10 8.906 1.976 1.395 1.00 0.00 H new ATOM 0 HD23 LEU X 10 7.302 1.421 1.930 1.00 0.00 H new ATOM 153 N TYR X 11 7.585 -1.480 -0.155 1.00 0.00 N ATOM 154 CA TYR X 11 6.912 -1.266 -1.478 1.00 0.00 C ATOM 155 C TYR X 11 5.651 -2.137 -1.592 1.00 0.00 C ATOM 156 O TYR X 11 4.734 -1.805 -2.318 1.00 0.00 O ATOM 157 CB TYR X 11 7.944 -1.664 -2.540 1.00 0.00 C ATOM 158 CG TYR X 11 8.774 -0.461 -2.932 1.00 0.00 C ATOM 159 CD1 TYR X 11 8.360 0.361 -3.987 1.00 0.00 C ATOM 160 CD2 TYR X 11 9.960 -0.172 -2.244 1.00 0.00 C ATOM 161 CE1 TYR X 11 9.130 1.472 -4.352 1.00 0.00 C ATOM 162 CE2 TYR X 11 10.730 0.938 -2.611 1.00 0.00 C ATOM 163 CZ TYR X 11 10.316 1.761 -3.666 1.00 0.00 C ATOM 164 OH TYR X 11 11.077 2.854 -4.029 1.00 0.00 O ATOM 0 H TYR X 11 8.502 -1.922 -0.211 1.00 0.00 H new ATOM 0 HA TYR X 11 6.590 -0.232 -1.601 1.00 0.00 H new ATOM 0 HB2 TYR X 11 8.591 -2.452 -2.153 1.00 0.00 H new ATOM 0 HB3 TYR X 11 7.438 -2.068 -3.417 1.00 0.00 H new ATOM 0 HD1 TYR X 11 7.447 0.138 -4.519 1.00 0.00 H new ATOM 0 HD2 TYR X 11 10.280 -0.806 -1.430 1.00 0.00 H new ATOM 0 HE1 TYR X 11 8.809 2.107 -5.164 1.00 0.00 H new ATOM 0 HE2 TYR X 11 11.644 1.160 -2.080 1.00 0.00 H new ATOM 0 HH TYR X 11 11.866 2.910 -3.450 1.00 0.00 H new ATOM 174 N GLY X 12 5.608 -3.239 -0.881 1.00 0.00 N ATOM 175 CA GLY X 12 4.425 -4.153 -0.919 1.00 0.00 C ATOM 176 C GLY X 12 3.200 -3.462 -0.308 1.00 0.00 C ATOM 177 O GLY X 12 2.104 -3.591 -0.823 1.00 0.00 O ATOM 0 H GLY X 12 6.359 -3.548 -0.264 1.00 0.00 H new ATOM 0 HA2 GLY X 12 4.213 -4.442 -1.948 1.00 0.00 H new ATOM 0 HA3 GLY X 12 4.646 -5.069 -0.370 1.00 0.00 H new ATOM 181 N VAL X 13 3.371 -2.734 0.774 1.00 0.00 N ATOM 182 CA VAL X 13 2.202 -2.034 1.407 1.00 0.00 C ATOM 183 C VAL X 13 1.935 -0.666 0.754 1.00 0.00 C ATOM 184 O VAL X 13 0.924 -0.048 1.031 1.00 0.00 O ATOM 185 CB VAL X 13 2.510 -1.879 2.908 1.00 0.00 C ATOM 186 CG1 VAL X 13 2.680 -3.256 3.557 1.00 0.00 C ATOM 187 CG2 VAL X 13 3.788 -1.057 3.130 1.00 0.00 C ATOM 0 H VAL X 13 4.265 -2.595 1.244 1.00 0.00 H new ATOM 0 HA VAL X 13 1.297 -2.623 1.262 1.00 0.00 H new ATOM 0 HB VAL X 13 1.671 -1.355 3.367 1.00 0.00 H new ATOM 0 HG11 VAL X 13 2.897 -3.134 4.618 1.00 0.00 H new ATOM 0 HG12 VAL X 13 1.761 -3.830 3.439 1.00 0.00 H new ATOM 0 HG13 VAL X 13 3.503 -3.786 3.077 1.00 0.00 H new ATOM 0 HG21 VAL X 13 3.980 -0.964 4.199 1.00 0.00 H new ATOM 0 HG22 VAL X 13 4.630 -1.558 2.652 1.00 0.00 H new ATOM 0 HG23 VAL X 13 3.662 -0.065 2.697 1.00 0.00 H new ATOM 197 N TRP X 14 2.815 -0.192 -0.104 1.00 0.00 N ATOM 198 CA TRP X 14 2.602 1.135 -0.773 1.00 0.00 C ATOM 199 C TRP X 14 1.293 1.126 -1.595 1.00 0.00 C ATOM 200 O TRP X 14 0.457 1.985 -1.387 1.00 0.00 O ATOM 201 CB TRP X 14 3.827 1.367 -1.673 1.00 0.00 C ATOM 202 CG TRP X 14 4.104 2.832 -1.888 1.00 0.00 C ATOM 203 CD1 TRP X 14 5.131 3.290 -2.641 1.00 0.00 C ATOM 204 CD2 TRP X 14 3.405 4.025 -1.392 1.00 0.00 C ATOM 205 NE1 TRP X 14 5.114 4.670 -2.643 1.00 0.00 N ATOM 206 CE2 TRP X 14 4.074 5.171 -1.892 1.00 0.00 C ATOM 207 CE3 TRP X 14 2.277 4.234 -0.573 1.00 0.00 C ATOM 208 CZ2 TRP X 14 3.640 6.466 -1.591 1.00 0.00 C ATOM 209 CZ3 TRP X 14 1.841 5.531 -0.271 1.00 0.00 C ATOM 210 CH2 TRP X 14 2.519 6.645 -0.778 1.00 0.00 C ATOM 0 H TRP X 14 3.675 -0.671 -0.370 1.00 0.00 H new ATOM 0 HA TRP X 14 2.502 1.938 -0.043 1.00 0.00 H new ATOM 0 HB2 TRP X 14 4.701 0.896 -1.223 1.00 0.00 H new ATOM 0 HB3 TRP X 14 3.665 0.884 -2.637 1.00 0.00 H new ATOM 0 HD1 TRP X 14 5.850 2.673 -3.159 1.00 0.00 H new ATOM 0 HE1 TRP X 14 5.790 5.249 -3.141 1.00 0.00 H new ATOM 0 HE3 TRP X 14 1.743 3.385 -0.174 1.00 0.00 H new ATOM 0 HZ2 TRP X 14 4.168 7.322 -1.985 1.00 0.00 H new ATOM 0 HZ3 TRP X 14 0.975 5.672 0.358 1.00 0.00 H new ATOM 0 HH2 TRP X 14 2.176 7.641 -0.541 1.00 0.00 H new ATOM 221 N PRO X 15 1.132 0.166 -2.491 1.00 0.00 N ATOM 222 CA PRO X 15 -0.115 0.096 -3.309 1.00 0.00 C ATOM 223 C PRO X 15 -1.308 -0.284 -2.422 1.00 0.00 C ATOM 224 O PRO X 15 -2.414 0.149 -2.676 1.00 0.00 O ATOM 225 CB PRO X 15 0.187 -0.977 -4.354 1.00 0.00 C ATOM 226 CG PRO X 15 1.235 -1.832 -3.726 1.00 0.00 C ATOM 227 CD PRO X 15 2.051 -0.932 -2.842 1.00 0.00 C ATOM 0 HA PRO X 15 -0.383 1.045 -3.773 1.00 0.00 H new ATOM 0 HB2 PRO X 15 -0.704 -1.556 -4.596 1.00 0.00 H new ATOM 0 HB3 PRO X 15 0.542 -0.535 -5.285 1.00 0.00 H new ATOM 0 HG2 PRO X 15 0.782 -2.637 -3.147 1.00 0.00 H new ATOM 0 HG3 PRO X 15 1.861 -2.299 -4.486 1.00 0.00 H new ATOM 0 HD2 PRO X 15 2.400 -1.458 -1.953 1.00 0.00 H new ATOM 0 HD3 PRO X 15 2.935 -0.560 -3.360 1.00 0.00 H new ATOM 235 N LEU X 16 -1.093 -1.073 -1.384 1.00 0.00 N ATOM 236 CA LEU X 16 -2.217 -1.470 -0.471 1.00 0.00 C ATOM 237 C LEU X 16 -2.809 -0.217 0.177 1.00 0.00 C ATOM 238 O LEU X 16 -4.009 -0.035 0.188 1.00 0.00 O ATOM 239 CB LEU X 16 -1.599 -2.389 0.591 1.00 0.00 C ATOM 240 CG LEU X 16 -1.467 -3.816 0.049 1.00 0.00 C ATOM 241 CD1 LEU X 16 -0.500 -4.616 0.929 1.00 0.00 C ATOM 242 CD2 LEU X 16 -2.839 -4.495 0.058 1.00 0.00 C ATOM 0 H LEU X 16 -0.182 -1.458 -1.133 1.00 0.00 H new ATOM 0 HA LEU X 16 -3.020 -1.979 -1.004 1.00 0.00 H new ATOM 0 HB2 LEU X 16 -0.619 -2.011 0.882 1.00 0.00 H new ATOM 0 HB3 LEU X 16 -2.220 -2.389 1.487 1.00 0.00 H new ATOM 0 HG LEU X 16 -1.083 -3.779 -0.971 1.00 0.00 H new ATOM 0 HD11 LEU X 16 -0.409 -5.630 0.540 1.00 0.00 H new ATOM 0 HD12 LEU X 16 0.479 -4.136 0.924 1.00 0.00 H new ATOM 0 HD13 LEU X 16 -0.881 -4.651 1.950 1.00 0.00 H new ATOM 0 HD21 LEU X 16 -2.745 -5.510 -0.328 1.00 0.00 H new ATOM 0 HD22 LEU X 16 -3.222 -4.528 1.078 1.00 0.00 H new ATOM 0 HD23 LEU X 16 -3.528 -3.931 -0.570 1.00 0.00 H new ATOM 254 N LEU X 17 -1.963 0.638 0.693 1.00 0.00 N ATOM 255 CA LEU X 17 -2.434 1.911 1.333 1.00 0.00 C ATOM 256 C LEU X 17 -3.159 2.739 0.269 1.00 0.00 C ATOM 257 O LEU X 17 -4.202 3.312 0.523 1.00 0.00 O ATOM 258 CB LEU X 17 -1.166 2.617 1.831 1.00 0.00 C ATOM 259 CG LEU X 17 -1.533 3.749 2.797 1.00 0.00 C ATOM 260 CD1 LEU X 17 -0.628 3.689 4.029 1.00 0.00 C ATOM 261 CD2 LEU X 17 -1.344 5.100 2.098 1.00 0.00 C ATOM 0 H LEU X 17 -0.951 0.509 0.700 1.00 0.00 H new ATOM 0 HA LEU X 17 -3.126 1.752 2.160 1.00 0.00 H new ATOM 0 HB2 LEU X 17 -0.515 1.900 2.331 1.00 0.00 H new ATOM 0 HB3 LEU X 17 -0.609 3.018 0.985 1.00 0.00 H new ATOM 0 HG LEU X 17 -2.573 3.636 3.103 1.00 0.00 H new ATOM 0 HD11 LEU X 17 -0.892 4.495 4.714 1.00 0.00 H new ATOM 0 HD12 LEU X 17 -0.759 2.730 4.530 1.00 0.00 H new ATOM 0 HD13 LEU X 17 0.412 3.799 3.722 1.00 0.00 H new ATOM 0 HD21 LEU X 17 -1.605 5.905 2.785 1.00 0.00 H new ATOM 0 HD22 LEU X 17 -0.304 5.208 1.791 1.00 0.00 H new ATOM 0 HD23 LEU X 17 -1.989 5.149 1.220 1.00 0.00 H new ATOM 273 N LEU X 18 -2.614 2.773 -0.922 1.00 0.00 N ATOM 274 CA LEU X 18 -3.253 3.528 -2.046 1.00 0.00 C ATOM 275 C LEU X 18 -4.614 2.874 -2.335 1.00 0.00 C ATOM 276 O LEU X 18 -5.603 3.549 -2.556 1.00 0.00 O ATOM 277 CB LEU X 18 -2.291 3.382 -3.236 1.00 0.00 C ATOM 278 CG LEU X 18 -1.637 4.732 -3.549 1.00 0.00 C ATOM 279 CD1 LEU X 18 -0.706 5.144 -2.405 1.00 0.00 C ATOM 280 CD2 LEU X 18 -0.819 4.611 -4.838 1.00 0.00 C ATOM 0 H LEU X 18 -1.742 2.304 -1.167 1.00 0.00 H new ATOM 0 HA LEU X 18 -3.425 4.582 -1.828 1.00 0.00 H new ATOM 0 HB2 LEU X 18 -1.525 2.642 -3.006 1.00 0.00 H new ATOM 0 HB3 LEU X 18 -2.832 3.019 -4.110 1.00 0.00 H new ATOM 0 HG LEU X 18 -2.416 5.485 -3.668 1.00 0.00 H new ATOM 0 HD11 LEU X 18 -0.247 6.105 -2.638 1.00 0.00 H new ATOM 0 HD12 LEU X 18 -1.280 5.230 -1.482 1.00 0.00 H new ATOM 0 HD13 LEU X 18 0.072 4.391 -2.280 1.00 0.00 H new ATOM 0 HD21 LEU X 18 -0.352 5.570 -5.064 1.00 0.00 H new ATOM 0 HD22 LEU X 18 -0.047 3.853 -4.709 1.00 0.00 H new ATOM 0 HD23 LEU X 18 -1.475 4.324 -5.660 1.00 0.00 H new ATOM 292 N LEU X 19 -4.653 1.555 -2.308 1.00 0.00 N ATOM 293 CA LEU X 19 -5.928 0.808 -2.551 1.00 0.00 C ATOM 294 C LEU X 19 -6.888 1.072 -1.385 1.00 0.00 C ATOM 295 O LEU X 19 -8.086 1.146 -1.566 1.00 0.00 O ATOM 296 CB LEU X 19 -5.534 -0.677 -2.622 1.00 0.00 C ATOM 297 CG LEU X 19 -5.841 -1.230 -4.018 1.00 0.00 C ATOM 298 CD1 LEU X 19 -4.682 -0.909 -4.965 1.00 0.00 C ATOM 299 CD2 LEU X 19 -6.025 -2.749 -3.939 1.00 0.00 C ATOM 0 H LEU X 19 -3.843 0.963 -2.125 1.00 0.00 H new ATOM 0 HA LEU X 19 -6.431 1.116 -3.467 1.00 0.00 H new ATOM 0 HB2 LEU X 19 -4.473 -0.792 -2.401 1.00 0.00 H new ATOM 0 HB3 LEU X 19 -6.080 -1.244 -1.868 1.00 0.00 H new ATOM 0 HG LEU X 19 -6.755 -0.770 -4.393 1.00 0.00 H new ATOM 0 HD11 LEU X 19 -4.903 -1.303 -5.957 1.00 0.00 H new ATOM 0 HD12 LEU X 19 -4.550 0.171 -5.025 1.00 0.00 H new ATOM 0 HD13 LEU X 19 -3.767 -1.366 -4.588 1.00 0.00 H new ATOM 0 HD21 LEU X 19 -6.243 -3.141 -4.932 1.00 0.00 H new ATOM 0 HD22 LEU X 19 -5.111 -3.207 -3.561 1.00 0.00 H new ATOM 0 HD23 LEU X 19 -6.852 -2.981 -3.268 1.00 0.00 H new ATOM 311 N LEU X 20 -6.349 1.224 -0.200 1.00 0.00 N ATOM 312 CA LEU X 20 -7.179 1.501 1.014 1.00 0.00 C ATOM 313 C LEU X 20 -7.679 2.955 0.969 1.00 0.00 C ATOM 314 O LEU X 20 -8.793 3.233 1.364 1.00 0.00 O ATOM 315 CB LEU X 20 -6.245 1.273 2.215 1.00 0.00 C ATOM 316 CG LEU X 20 -6.686 0.050 3.034 1.00 0.00 C ATOM 317 CD1 LEU X 20 -8.129 0.222 3.519 1.00 0.00 C ATOM 318 CD2 LEU X 20 -6.583 -1.216 2.177 1.00 0.00 C ATOM 0 H LEU X 20 -5.347 1.166 -0.020 1.00 0.00 H new ATOM 0 HA LEU X 20 -8.057 0.859 1.077 1.00 0.00 H new ATOM 0 HB2 LEU X 20 -5.223 1.130 1.863 1.00 0.00 H new ATOM 0 HB3 LEU X 20 -6.242 2.158 2.851 1.00 0.00 H new ATOM 0 HG LEU X 20 -6.030 -0.041 3.900 1.00 0.00 H new ATOM 0 HD11 LEU X 20 -8.425 -0.653 4.097 1.00 0.00 H new ATOM 0 HD12 LEU X 20 -8.199 1.111 4.145 1.00 0.00 H new ATOM 0 HD13 LEU X 20 -8.791 0.330 2.660 1.00 0.00 H new ATOM 0 HD21 LEU X 20 -6.897 -2.079 2.764 1.00 0.00 H new ATOM 0 HD22 LEU X 20 -7.227 -1.117 1.303 1.00 0.00 H new ATOM 0 HD23 LEU X 20 -5.551 -1.353 1.853 1.00 0.00 H new ATOM 330 N LEU X 21 -6.868 3.876 0.483 1.00 0.00 N ATOM 331 CA LEU X 21 -7.294 5.314 0.400 1.00 0.00 C ATOM 332 C LEU X 21 -8.595 5.414 -0.408 1.00 0.00 C ATOM 333 O LEU X 21 -9.527 6.096 -0.024 1.00 0.00 O ATOM 334 CB LEU X 21 -6.149 6.048 -0.310 1.00 0.00 C ATOM 335 CG LEU X 21 -6.285 7.559 -0.090 1.00 0.00 C ATOM 336 CD1 LEU X 21 -5.505 7.968 1.161 1.00 0.00 C ATOM 337 CD2 LEU X 21 -5.720 8.303 -1.304 1.00 0.00 C ATOM 0 H LEU X 21 -5.926 3.689 0.140 1.00 0.00 H new ATOM 0 HA LEU X 21 -7.485 5.749 1.381 1.00 0.00 H new ATOM 0 HB2 LEU X 21 -5.189 5.700 0.073 1.00 0.00 H new ATOM 0 HB3 LEU X 21 -6.167 5.823 -1.376 1.00 0.00 H new ATOM 0 HG LEU X 21 -7.337 7.812 0.039 1.00 0.00 H new ATOM 0 HD11 LEU X 21 -5.603 9.043 1.316 1.00 0.00 H new ATOM 0 HD12 LEU X 21 -5.903 7.439 2.027 1.00 0.00 H new ATOM 0 HD13 LEU X 21 -4.453 7.714 1.033 1.00 0.00 H new ATOM 0 HD21 LEU X 21 -5.816 9.378 -1.149 1.00 0.00 H new ATOM 0 HD22 LEU X 21 -4.668 8.047 -1.430 1.00 0.00 H new ATOM 0 HD23 LEU X 21 -6.273 8.014 -2.198 1.00 0.00 H new ATOM 349 N ALA X 22 -8.646 4.715 -1.510 1.00 0.00 N ATOM 350 CA ALA X 22 -9.862 4.709 -2.377 1.00 0.00 C ATOM 351 C ALA X 22 -10.394 3.267 -2.447 1.00 0.00 C ATOM 352 O ALA X 22 -10.654 2.737 -3.513 1.00 0.00 O ATOM 353 CB ALA X 22 -9.381 5.205 -3.746 1.00 0.00 C ATOM 0 H ALA X 22 -7.880 4.136 -1.853 1.00 0.00 H new ATOM 0 HA ALA X 22 -10.671 5.339 -2.007 1.00 0.00 H new ATOM 0 HB1 ALA X 22 -10.221 5.228 -4.440 1.00 0.00 H new ATOM 0 HB2 ALA X 22 -8.966 6.208 -3.644 1.00 0.00 H new ATOM 0 HB3 ALA X 22 -8.613 4.532 -4.128 1.00 0.00 H new ATOM 359 N LEU X 23 -10.543 2.630 -1.302 1.00 0.00 N ATOM 360 CA LEU X 23 -11.041 1.216 -1.259 1.00 0.00 C ATOM 361 C LEU X 23 -12.515 1.109 -1.698 1.00 0.00 C ATOM 362 O LEU X 23 -13.360 1.851 -1.229 1.00 0.00 O ATOM 363 CB LEU X 23 -10.822 0.727 0.186 1.00 0.00 C ATOM 364 CG LEU X 23 -11.807 1.383 1.166 1.00 0.00 C ATOM 365 CD1 LEU X 23 -12.915 0.393 1.533 1.00 0.00 C ATOM 366 CD2 LEU X 23 -11.060 1.792 2.435 1.00 0.00 C ATOM 0 H LEU X 23 -10.338 3.036 -0.389 1.00 0.00 H new ATOM 0 HA LEU X 23 -10.497 0.588 -1.964 1.00 0.00 H new ATOM 0 HB2 LEU X 23 -10.938 -0.356 0.225 1.00 0.00 H new ATOM 0 HB3 LEU X 23 -9.800 0.949 0.494 1.00 0.00 H new ATOM 0 HG LEU X 23 -12.249 2.261 0.695 1.00 0.00 H new ATOM 0 HD11 LEU X 23 -13.609 0.865 2.228 1.00 0.00 H new ATOM 0 HD12 LEU X 23 -13.450 0.095 0.631 1.00 0.00 H new ATOM 0 HD13 LEU X 23 -12.476 -0.488 2.001 1.00 0.00 H new ATOM 0 HD21 LEU X 23 -11.756 2.258 3.133 1.00 0.00 H new ATOM 0 HD22 LEU X 23 -10.619 0.909 2.898 1.00 0.00 H new ATOM 0 HD23 LEU X 23 -10.272 2.501 2.181 1.00 0.00 H new ATOM 378 N PRO X 24 -12.765 0.182 -2.600 1.00 0.00 N ATOM 379 CA PRO X 24 -14.132 -0.053 -3.137 1.00 0.00 C ATOM 380 C PRO X 24 -15.068 -0.882 -2.211 1.00 0.00 C ATOM 381 O PRO X 24 -16.000 -0.296 -1.689 1.00 0.00 O ATOM 382 CB PRO X 24 -13.853 -0.660 -4.516 1.00 0.00 C ATOM 383 CG PRO X 24 -12.477 -1.257 -4.449 1.00 0.00 C ATOM 384 CD PRO X 24 -11.791 -0.730 -3.211 1.00 0.00 C ATOM 0 HA PRO X 24 -14.724 0.860 -3.204 1.00 0.00 H new ATOM 0 HB2 PRO X 24 -14.594 -1.420 -4.762 1.00 0.00 H new ATOM 0 HB3 PRO X 24 -13.908 0.102 -5.293 1.00 0.00 H new ATOM 0 HG2 PRO X 24 -12.536 -2.345 -4.416 1.00 0.00 H new ATOM 0 HG3 PRO X 24 -11.906 -0.996 -5.340 1.00 0.00 H new ATOM 0 HD2 PRO X 24 -11.527 -1.540 -2.531 1.00 0.00 H new ATOM 0 HD3 PRO X 24 -10.866 -0.210 -3.462 1.00 0.00 H new ATOM 392 N PRO X 25 -14.860 -2.180 -2.005 1.00 0.00 N ATOM 393 CA PRO X 25 -15.782 -2.946 -1.111 1.00 0.00 C ATOM 394 C PRO X 25 -15.530 -2.615 0.369 1.00 0.00 C ATOM 395 O PRO X 25 -14.572 -1.945 0.712 1.00 0.00 O ATOM 396 CB PRO X 25 -15.452 -4.408 -1.402 1.00 0.00 C ATOM 397 CG PRO X 25 -14.048 -4.397 -1.900 1.00 0.00 C ATOM 398 CD PRO X 25 -13.810 -3.058 -2.540 1.00 0.00 C ATOM 0 HA PRO X 25 -16.829 -2.704 -1.294 1.00 0.00 H new ATOM 0 HB2 PRO X 25 -15.547 -5.020 -0.505 1.00 0.00 H new ATOM 0 HB3 PRO X 25 -16.131 -4.825 -2.146 1.00 0.00 H new ATOM 0 HG2 PRO X 25 -13.348 -4.561 -1.080 1.00 0.00 H new ATOM 0 HG3 PRO X 25 -13.889 -5.200 -2.620 1.00 0.00 H new ATOM 0 HD2 PRO X 25 -12.818 -2.677 -2.298 1.00 0.00 H new ATOM 0 HD3 PRO X 25 -13.869 -3.125 -3.626 1.00 0.00 H new ATOM 406 N ARG X 26 -16.385 -3.091 1.242 1.00 0.00 N ATOM 407 CA ARG X 26 -16.215 -2.823 2.709 1.00 0.00 C ATOM 408 C ARG X 26 -15.060 -3.653 3.301 1.00 0.00 C ATOM 409 O ARG X 26 -14.559 -3.319 4.360 1.00 0.00 O ATOM 410 CB ARG X 26 -17.554 -3.210 3.353 1.00 0.00 C ATOM 411 CG ARG X 26 -17.510 -2.947 4.864 1.00 0.00 C ATOM 412 CD ARG X 26 -18.801 -2.256 5.320 1.00 0.00 C ATOM 413 NE ARG X 26 -18.558 -1.904 6.750 1.00 0.00 N ATOM 414 CZ ARG X 26 -18.395 -0.655 7.104 1.00 0.00 C ATOM 415 NH1 ARG X 26 -17.246 -0.062 6.890 1.00 0.00 N ATOM 416 NH2 ARG X 26 -19.378 -0.003 7.671 1.00 0.00 N ATOM 0 H ARG X 26 -17.199 -3.657 1.002 1.00 0.00 H new ATOM 0 HA ARG X 26 -15.961 -1.780 2.896 1.00 0.00 H new ATOM 0 HB2 ARG X 26 -18.363 -2.637 2.900 1.00 0.00 H new ATOM 0 HB3 ARG X 26 -17.765 -4.263 3.166 1.00 0.00 H new ATOM 0 HG2 ARG X 26 -17.383 -3.887 5.400 1.00 0.00 H new ATOM 0 HG3 ARG X 26 -16.650 -2.323 5.107 1.00 0.00 H new ATOM 0 HD2 ARG X 26 -19.007 -1.368 4.723 1.00 0.00 H new ATOM 0 HD3 ARG X 26 -19.662 -2.916 5.216 1.00 0.00 H new ATOM 0 HE ARG X 26 -18.519 -2.641 7.455 1.00 0.00 H new ATOM 0 HH11 ARG X 26 -16.482 -0.574 6.449 1.00 0.00 H new ATOM 0 HH12 ARG X 26 -17.116 0.912 7.165 1.00 0.00 H new ATOM 0 HH21 ARG X 26 -20.270 -0.469 7.837 1.00 0.00 H new ATOM 0 HH22 ARG X 26 -19.252 0.971 7.947 1.00 0.00 H new ATOM 430 N ALA X 27 -14.641 -4.722 2.641 1.00 0.00 N ATOM 431 CA ALA X 27 -13.529 -5.588 3.156 1.00 0.00 C ATOM 432 C ALA X 27 -13.931 -6.192 4.510 1.00 0.00 C ATOM 433 O ALA X 27 -13.509 -5.743 5.562 1.00 0.00 O ATOM 434 CB ALA X 27 -12.287 -4.689 3.268 1.00 0.00 C ATOM 0 H ALA X 27 -15.035 -5.030 1.752 1.00 0.00 H new ATOM 0 HA ALA X 27 -13.317 -6.425 2.491 1.00 0.00 H new ATOM 0 HB1 ALA X 27 -11.446 -5.275 3.640 1.00 0.00 H new ATOM 0 HB2 ALA X 27 -12.041 -4.284 2.286 1.00 0.00 H new ATOM 0 HB3 ALA X 27 -12.492 -3.870 3.957 1.00 0.00 H new ATOM 440 N TYR X 28 -14.758 -7.210 4.477 1.00 0.00 N ATOM 441 CA TYR X 28 -15.221 -7.873 5.743 1.00 0.00 C ATOM 442 C TYR X 28 -14.158 -8.855 6.259 1.00 0.00 C ATOM 443 O TYR X 28 -13.890 -8.913 7.447 1.00 0.00 O ATOM 444 CB TYR X 28 -16.504 -8.631 5.379 1.00 0.00 C ATOM 445 CG TYR X 28 -17.612 -7.668 5.009 1.00 0.00 C ATOM 446 CD1 TYR X 28 -18.287 -6.952 6.006 1.00 0.00 C ATOM 447 CD2 TYR X 28 -17.964 -7.496 3.665 1.00 0.00 C ATOM 448 CE1 TYR X 28 -19.314 -6.065 5.657 1.00 0.00 C ATOM 449 CE2 TYR X 28 -18.989 -6.609 3.318 1.00 0.00 C ATOM 450 CZ TYR X 28 -19.665 -5.894 4.313 1.00 0.00 C ATOM 451 OH TYR X 28 -20.678 -5.023 3.968 1.00 0.00 O ATOM 0 H TYR X 28 -15.136 -7.615 3.621 1.00 0.00 H new ATOM 0 HA TYR X 28 -15.394 -7.140 6.531 1.00 0.00 H new ATOM 0 HB2 TYR X 28 -16.309 -9.305 4.545 1.00 0.00 H new ATOM 0 HB3 TYR X 28 -16.818 -9.248 6.221 1.00 0.00 H new ATOM 0 HD1 TYR X 28 -18.016 -7.084 7.043 1.00 0.00 H new ATOM 0 HD2 TYR X 28 -17.444 -8.048 2.896 1.00 0.00 H new ATOM 0 HE1 TYR X 28 -19.835 -5.513 6.425 1.00 0.00 H new ATOM 0 HE2 TYR X 28 -19.259 -6.476 2.281 1.00 0.00 H new ATOM 0 HH TYR X 28 -20.792 -5.023 2.995 1.00 0.00 H new ATOM 461 N ALA X 29 -13.555 -9.620 5.376 1.00 0.00 N ATOM 462 CA ALA X 29 -12.506 -10.604 5.792 1.00 0.00 C ATOM 463 C ALA X 29 -11.158 -10.239 5.155 1.00 0.00 C ATOM 464 O ALA X 29 -10.176 -10.222 5.876 1.00 0.00 O ATOM 465 CB ALA X 29 -13.000 -11.964 5.289 1.00 0.00 C ATOM 466 OXT ALA X 29 -11.128 -9.982 3.960 1.00 0.00 O ATOM 0 H ALA X 29 -13.749 -9.603 4.375 1.00 0.00 H new ATOM 0 HA ALA X 29 -12.353 -10.612 6.871 1.00 0.00 H new ATOM 0 HB1 ALA X 29 -12.279 -12.736 5.559 1.00 0.00 H new ATOM 0 HB2 ALA X 29 -13.963 -12.192 5.745 1.00 0.00 H new ATOM 0 HB3 ALA X 29 -13.110 -11.933 4.205 1.00 0.00 H new TER 472 ALA X 29