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+ 135:sc= -0.0364 (180deg=-0.627) 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 USER MOD ----------------------------------------------------------------- ATOM 1 N ARG X 1 25.486 -3.149 1.981 1.00 0.00 N ATOM 2 CA ARG X 1 24.165 -3.314 1.292 1.00 0.00 C ATOM 3 C ARG X 1 23.013 -2.879 2.215 1.00 0.00 C ATOM 4 O ARG X 1 23.017 -3.168 3.400 1.00 0.00 O ATOM 5 CB ARG X 1 24.050 -4.805 0.919 1.00 0.00 C ATOM 6 CG ARG X 1 24.126 -5.708 2.162 1.00 0.00 C ATOM 7 CD ARG X 1 22.877 -6.595 2.243 1.00 0.00 C ATOM 8 NE ARG X 1 22.328 -6.384 3.615 1.00 0.00 N ATOM 9 CZ ARG X 1 22.696 -7.162 4.599 1.00 0.00 C ATOM 10 NH1 ARG X 1 22.185 -8.361 4.707 1.00 0.00 N ATOM 11 NH2 ARG X 1 23.575 -6.739 5.474 1.00 0.00 N ATOM 0 H1 ARG X 1 26.069 -3.995 1.822 1.00 0.00 H new ATOM 0 H2 ARG X 1 25.975 -2.315 1.598 1.00 0.00 H new ATOM 0 H3 ARG X 1 25.332 -3.022 3.002 1.00 0.00 H new ATOM 0 HA ARG X 1 24.102 -2.688 0.402 1.00 0.00 H new ATOM 0 HB2 ARG X 1 23.108 -4.979 0.400 1.00 0.00 H new ATOM 0 HB3 ARG X 1 24.849 -5.070 0.227 1.00 0.00 H new ATOM 0 HG2 ARG X 1 25.021 -6.329 2.116 1.00 0.00 H new ATOM 0 HG3 ARG X 1 24.207 -5.097 3.061 1.00 0.00 H new ATOM 0 HD2 ARG X 1 22.148 -6.317 1.481 1.00 0.00 H new ATOM 0 HD3 ARG X 1 23.128 -7.643 2.077 1.00 0.00 H new ATOM 0 HE ARG X 1 21.663 -5.630 3.785 1.00 0.00 H new ATOM 0 HH11 ARG X 1 21.501 -8.687 4.024 1.00 0.00 H new ATOM 0 HH12 ARG X 1 22.471 -8.970 5.474 1.00 0.00 H new ATOM 0 HH21 ARG X 1 23.972 -5.803 5.387 1.00 0.00 H new ATOM 0 HH22 ARG X 1 23.863 -7.345 6.242 1.00 0.00 H new ATOM 27 N LEU X 2 22.033 -2.186 1.676 1.00 0.00 N ATOM 28 CA LEU X 2 20.875 -1.722 2.507 1.00 0.00 C ATOM 29 C LEU X 2 19.567 -1.775 1.701 1.00 0.00 C ATOM 30 O LEU X 2 19.479 -1.225 0.617 1.00 0.00 O ATOM 31 CB LEU X 2 21.215 -0.276 2.895 1.00 0.00 C ATOM 32 CG LEU X 2 20.672 0.030 4.294 1.00 0.00 C ATOM 33 CD1 LEU X 2 21.776 -0.170 5.335 1.00 0.00 C ATOM 34 CD2 LEU X 2 20.188 1.482 4.348 1.00 0.00 C ATOM 0 H LEU X 2 21.987 -1.922 0.692 1.00 0.00 H new ATOM 0 HA LEU X 2 20.723 -2.355 3.381 1.00 0.00 H new ATOM 0 HB2 LEU X 2 22.295 -0.129 2.874 1.00 0.00 H new ATOM 0 HB3 LEU X 2 20.785 0.415 2.170 1.00 0.00 H new ATOM 0 HG LEU X 2 19.843 -0.644 4.510 1.00 0.00 H new ATOM 0 HD11 LEU X 2 21.384 0.049 6.328 1.00 0.00 H new ATOM 0 HD12 LEU X 2 22.124 -1.202 5.302 1.00 0.00 H new ATOM 0 HD13 LEU X 2 22.607 0.501 5.117 1.00 0.00 H new ATOM 0 HD21 LEU X 2 19.801 1.700 5.344 1.00 0.00 H new ATOM 0 HD22 LEU X 2 21.020 2.151 4.127 1.00 0.00 H new ATOM 0 HD23 LEU X 2 19.398 1.630 3.612 1.00 0.00 H new ATOM 46 N VAL X 3 18.554 -2.430 2.229 1.00 0.00 N ATOM 47 CA VAL X 3 17.237 -2.530 1.515 1.00 0.00 C ATOM 48 C VAL X 3 16.075 -2.440 2.520 1.00 0.00 C ATOM 49 O VAL X 3 16.154 -3.000 3.600 1.00 0.00 O ATOM 50 CB VAL X 3 17.202 -3.885 0.781 1.00 0.00 C ATOM 51 CG1 VAL X 3 17.984 -3.787 -0.530 1.00 0.00 C ATOM 52 CG2 VAL X 3 17.804 -5.005 1.645 1.00 0.00 C ATOM 0 H VAL X 3 18.585 -2.903 3.132 1.00 0.00 H new ATOM 0 HA VAL X 3 17.129 -1.710 0.805 1.00 0.00 H new ATOM 0 HB VAL X 3 16.159 -4.127 0.577 1.00 0.00 H new ATOM 0 HG11 VAL X 3 17.955 -4.748 -1.044 1.00 0.00 H new ATOM 0 HG12 VAL X 3 17.536 -3.023 -1.165 1.00 0.00 H new ATOM 0 HG13 VAL X 3 19.019 -3.520 -0.317 1.00 0.00 H new ATOM 0 HG21 VAL X 3 17.764 -5.947 1.099 1.00 0.00 H new ATOM 0 HG22 VAL X 3 18.841 -4.765 1.880 1.00 0.00 H new ATOM 0 HG23 VAL X 3 17.234 -5.097 2.570 1.00 0.00 H new ATOM 62 N PRO X 4 15.028 -1.738 2.133 1.00 0.00 N ATOM 63 CA PRO X 4 13.836 -1.574 3.016 1.00 0.00 C ATOM 64 C PRO X 4 12.993 -2.862 3.035 1.00 0.00 C ATOM 65 O PRO X 4 11.990 -2.974 2.346 1.00 0.00 O ATOM 66 CB PRO X 4 13.084 -0.401 2.381 1.00 0.00 C ATOM 67 CG PRO X 4 13.498 -0.391 0.945 1.00 0.00 C ATOM 68 CD PRO X 4 14.854 -1.034 0.852 1.00 0.00 C ATOM 0 HA PRO X 4 14.088 -1.385 4.059 1.00 0.00 H new ATOM 0 HB2 PRO X 4 12.006 -0.528 2.478 1.00 0.00 H new ATOM 0 HB3 PRO X 4 13.339 0.539 2.870 1.00 0.00 H new ATOM 0 HG2 PRO X 4 12.775 -0.934 0.336 1.00 0.00 H new ATOM 0 HG3 PRO X 4 13.533 0.630 0.565 1.00 0.00 H new ATOM 0 HD2 PRO X 4 14.907 -1.725 0.011 1.00 0.00 H new ATOM 0 HD3 PRO X 4 15.635 -0.289 0.701 1.00 0.00 H new ATOM 76 N GLY X 5 13.404 -3.837 3.821 1.00 0.00 N ATOM 77 CA GLY X 5 12.656 -5.132 3.905 1.00 0.00 C ATOM 78 C GLY X 5 12.613 -5.792 2.528 1.00 0.00 C ATOM 79 O GLY X 5 11.601 -6.337 2.143 1.00 0.00 O ATOM 0 H GLY X 5 14.234 -3.786 4.412 1.00 0.00 H new ATOM 0 HA2 GLY X 5 13.139 -5.796 4.622 1.00 0.00 H new ATOM 0 HA3 GLY X 5 11.643 -4.955 4.266 1.00 0.00 H new ATOM 83 N ALA X 6 13.699 -5.728 1.789 1.00 0.00 N ATOM 84 CA ALA X 6 13.758 -6.330 0.413 1.00 0.00 C ATOM 85 C ALA X 6 12.562 -5.827 -0.415 1.00 0.00 C ATOM 86 O ALA X 6 11.894 -6.591 -1.089 1.00 0.00 O ATOM 87 CB ALA X 6 13.706 -7.850 0.618 1.00 0.00 C ATOM 0 H ALA X 6 14.563 -5.275 2.087 1.00 0.00 H new ATOM 0 HA ALA X 6 14.661 -6.051 -0.130 1.00 0.00 H new ATOM 0 HB1 ALA X 6 13.745 -8.349 -0.350 1.00 0.00 H new ATOM 0 HB2 ALA X 6 14.556 -8.165 1.224 1.00 0.00 H new ATOM 0 HB3 ALA X 6 12.780 -8.117 1.126 1.00 0.00 H new ATOM 93 N ALA X 7 12.293 -4.536 -0.346 1.00 0.00 N ATOM 94 CA ALA X 7 11.150 -3.903 -1.087 1.00 0.00 C ATOM 95 C ALA X 7 9.781 -4.412 -0.593 1.00 0.00 C ATOM 96 O ALA X 7 8.770 -4.136 -1.204 1.00 0.00 O ATOM 97 CB ALA X 7 11.356 -4.216 -2.575 1.00 0.00 C ATOM 0 H ALA X 7 12.838 -3.878 0.212 1.00 0.00 H new ATOM 0 HA ALA X 7 11.142 -2.827 -0.911 1.00 0.00 H new ATOM 0 HB1 ALA X 7 10.546 -3.774 -3.155 1.00 0.00 H new ATOM 0 HB2 ALA X 7 12.308 -3.801 -2.906 1.00 0.00 H new ATOM 0 HB3 ALA X 7 11.361 -5.296 -2.722 1.00 0.00 H new ATOM 103 N TYR X 8 9.716 -5.131 0.504 1.00 0.00 N ATOM 104 CA TYR X 8 8.388 -5.612 1.003 1.00 0.00 C ATOM 105 C TYR X 8 7.795 -4.534 1.908 1.00 0.00 C ATOM 106 O TYR X 8 6.609 -4.262 1.866 1.00 0.00 O ATOM 107 CB TYR X 8 8.639 -6.913 1.775 1.00 0.00 C ATOM 108 CG TYR X 8 8.466 -8.095 0.852 1.00 0.00 C ATOM 109 CD1 TYR X 8 7.198 -8.653 0.658 1.00 0.00 C ATOM 110 CD2 TYR X 8 9.577 -8.633 0.190 1.00 0.00 C ATOM 111 CE1 TYR X 8 7.038 -9.750 -0.197 1.00 0.00 C ATOM 112 CE2 TYR X 8 9.417 -9.729 -0.666 1.00 0.00 C ATOM 113 CZ TYR X 8 8.147 -10.287 -0.859 1.00 0.00 C ATOM 114 OH TYR X 8 7.988 -11.368 -1.702 1.00 0.00 O ATOM 0 H TYR X 8 10.519 -5.404 1.071 1.00 0.00 H new ATOM 0 HA TYR X 8 7.685 -5.802 0.192 1.00 0.00 H new ATOM 0 HB2 TYR X 8 9.646 -6.910 2.193 1.00 0.00 H new ATOM 0 HB3 TYR X 8 7.946 -6.989 2.613 1.00 0.00 H new ATOM 0 HD1 TYR X 8 6.342 -8.237 1.168 1.00 0.00 H new ATOM 0 HD2 TYR X 8 10.556 -8.203 0.340 1.00 0.00 H new ATOM 0 HE1 TYR X 8 6.059 -10.181 -0.345 1.00 0.00 H new ATOM 0 HE2 TYR X 8 10.273 -10.144 -1.178 1.00 0.00 H new ATOM 0 HH TYR X 8 8.856 -11.617 -2.083 1.00 0.00 H new ATOM 124 N ALA X 9 8.625 -3.909 2.707 1.00 0.00 N ATOM 125 CA ALA X 9 8.138 -2.822 3.611 1.00 0.00 C ATOM 126 C ALA X 9 7.980 -1.508 2.821 1.00 0.00 C ATOM 127 O ALA X 9 7.463 -0.536 3.337 1.00 0.00 O ATOM 128 CB ALA X 9 9.192 -2.685 4.715 1.00 0.00 C ATOM 0 H ALA X 9 9.624 -4.106 2.772 1.00 0.00 H new ATOM 0 HA ALA X 9 7.161 -3.053 4.036 1.00 0.00 H new ATOM 0 HB1 ALA X 9 8.891 -1.902 5.410 1.00 0.00 H new ATOM 0 HB2 ALA X 9 9.283 -3.630 5.250 1.00 0.00 H new ATOM 0 HB3 ALA X 9 10.153 -2.426 4.271 1.00 0.00 H new ATOM 134 N LEU X 10 8.410 -1.477 1.577 1.00 0.00 N ATOM 135 CA LEU X 10 8.282 -0.247 0.739 1.00 0.00 C ATOM 136 C LEU X 10 7.350 -0.556 -0.439 1.00 0.00 C ATOM 137 O LEU X 10 6.285 0.018 -0.556 1.00 0.00 O ATOM 138 CB LEU X 10 9.699 0.071 0.236 1.00 0.00 C ATOM 139 CG LEU X 10 9.880 1.587 0.085 1.00 0.00 C ATOM 140 CD1 LEU X 10 11.336 1.892 -0.269 1.00 0.00 C ATOM 141 CD2 LEU X 10 8.976 2.115 -1.036 1.00 0.00 C ATOM 0 H LEU X 10 8.850 -2.267 1.105 1.00 0.00 H new ATOM 0 HA LEU X 10 7.869 0.597 1.291 1.00 0.00 H new ATOM 0 HB2 LEU X 10 10.438 -0.323 0.934 1.00 0.00 H new ATOM 0 HB3 LEU X 10 9.872 -0.420 -0.722 1.00 0.00 H new ATOM 0 HG LEU X 10 9.614 2.071 1.025 1.00 0.00 H new ATOM 0 HD11 LEU X 10 11.466 2.969 -0.377 1.00 0.00 H new ATOM 0 HD12 LEU X 10 11.988 1.525 0.524 1.00 0.00 H new ATOM 0 HD13 LEU X 10 11.593 1.400 -1.207 1.00 0.00 H new ATOM 0 HD21 LEU X 10 9.111 3.192 -1.136 1.00 0.00 H new ATOM 0 HD22 LEU X 10 9.239 1.628 -1.975 1.00 0.00 H new ATOM 0 HD23 LEU X 10 7.935 1.901 -0.795 1.00 0.00 H new ATOM 153 N TYR X 11 7.752 -1.464 -1.301 1.00 0.00 N ATOM 154 CA TYR X 11 6.908 -1.836 -2.482 1.00 0.00 C ATOM 155 C TYR X 11 5.704 -2.692 -2.065 1.00 0.00 C ATOM 156 O TYR X 11 4.712 -2.732 -2.763 1.00 0.00 O ATOM 157 CB TYR X 11 7.832 -2.607 -3.432 1.00 0.00 C ATOM 158 CG TYR X 11 8.142 -1.751 -4.637 1.00 0.00 C ATOM 159 CD1 TYR X 11 7.244 -1.691 -5.708 1.00 0.00 C ATOM 160 CD2 TYR X 11 9.332 -1.013 -4.679 1.00 0.00 C ATOM 161 CE1 TYR X 11 7.535 -0.892 -6.820 1.00 0.00 C ATOM 162 CE2 TYR X 11 9.623 -0.215 -5.791 1.00 0.00 C ATOM 163 CZ TYR X 11 8.725 -0.155 -6.862 1.00 0.00 C ATOM 164 OH TYR X 11 9.010 0.631 -7.958 1.00 0.00 O ATOM 0 H TYR X 11 8.637 -1.967 -1.235 1.00 0.00 H new ATOM 0 HA TYR X 11 6.492 -0.950 -2.962 1.00 0.00 H new ATOM 0 HB2 TYR X 11 8.754 -2.879 -2.919 1.00 0.00 H new ATOM 0 HB3 TYR X 11 7.356 -3.536 -3.745 1.00 0.00 H new ATOM 0 HD1 TYR X 11 6.327 -2.261 -5.677 1.00 0.00 H new ATOM 0 HD2 TYR X 11 10.025 -1.060 -3.852 1.00 0.00 H new ATOM 0 HE1 TYR X 11 6.841 -0.844 -7.646 1.00 0.00 H new ATOM 0 HE2 TYR X 11 10.540 0.354 -5.822 1.00 0.00 H new ATOM 0 HH TYR X 11 9.873 1.076 -7.826 1.00 0.00 H new ATOM 174 N GLY X 12 5.780 -3.360 -0.940 1.00 0.00 N ATOM 175 CA GLY X 12 4.638 -4.202 -0.468 1.00 0.00 C ATOM 176 C GLY X 12 3.715 -3.377 0.448 1.00 0.00 C ATOM 177 O GLY X 12 2.650 -3.835 0.818 1.00 0.00 O ATOM 0 H GLY X 12 6.592 -3.357 -0.323 1.00 0.00 H new ATOM 0 HA2 GLY X 12 4.075 -4.576 -1.323 1.00 0.00 H new ATOM 0 HA3 GLY X 12 5.015 -5.071 0.071 1.00 0.00 H new ATOM 181 N VAL X 13 4.111 -2.175 0.818 1.00 0.00 N ATOM 182 CA VAL X 13 3.271 -1.316 1.711 1.00 0.00 C ATOM 183 C VAL X 13 2.724 -0.096 0.949 1.00 0.00 C ATOM 184 O VAL X 13 1.585 0.288 1.139 1.00 0.00 O ATOM 185 CB VAL X 13 4.222 -0.895 2.845 1.00 0.00 C ATOM 186 CG1 VAL X 13 3.576 0.182 3.722 1.00 0.00 C ATOM 187 CG2 VAL X 13 4.552 -2.111 3.716 1.00 0.00 C ATOM 0 H VAL X 13 4.994 -1.752 0.532 1.00 0.00 H new ATOM 0 HA VAL X 13 2.393 -1.841 2.089 1.00 0.00 H new ATOM 0 HB VAL X 13 5.132 -0.493 2.399 1.00 0.00 H new ATOM 0 HG11 VAL X 13 4.265 0.465 4.517 1.00 0.00 H new ATOM 0 HG12 VAL X 13 3.345 1.056 3.114 1.00 0.00 H new ATOM 0 HG13 VAL X 13 2.657 -0.208 4.160 1.00 0.00 H new ATOM 0 HG21 VAL X 13 5.226 -1.811 4.519 1.00 0.00 H new ATOM 0 HG22 VAL X 13 3.633 -2.512 4.144 1.00 0.00 H new ATOM 0 HG23 VAL X 13 5.032 -2.876 3.106 1.00 0.00 H new ATOM 197 N TRP X 14 3.531 0.505 0.105 1.00 0.00 N ATOM 198 CA TRP X 14 3.101 1.712 -0.686 1.00 0.00 C ATOM 199 C TRP X 14 1.774 1.492 -1.444 1.00 0.00 C ATOM 200 O TRP X 14 0.867 2.286 -1.284 1.00 0.00 O ATOM 201 CB TRP X 14 4.246 2.002 -1.672 1.00 0.00 C ATOM 202 CG TRP X 14 3.941 3.230 -2.476 1.00 0.00 C ATOM 203 CD1 TRP X 14 4.065 3.321 -3.821 1.00 0.00 C ATOM 204 CD2 TRP X 14 3.465 4.535 -2.022 1.00 0.00 C ATOM 205 NE1 TRP X 14 3.696 4.592 -4.221 1.00 0.00 N ATOM 206 CE2 TRP X 14 3.321 5.378 -3.152 1.00 0.00 C ATOM 207 CE3 TRP X 14 3.149 5.065 -0.758 1.00 0.00 C ATOM 208 CZ2 TRP X 14 2.878 6.697 -3.028 1.00 0.00 C ATOM 209 CZ3 TRP X 14 2.705 6.389 -0.631 1.00 0.00 C ATOM 210 CH2 TRP X 14 2.570 7.204 -1.763 1.00 0.00 C ATOM 0 H TRP X 14 4.489 0.206 -0.074 1.00 0.00 H new ATOM 0 HA TRP X 14 2.912 2.549 -0.014 1.00 0.00 H new ATOM 0 HB2 TRP X 14 5.179 2.139 -1.126 1.00 0.00 H new ATOM 0 HB3 TRP X 14 4.388 1.150 -2.337 1.00 0.00 H new ATOM 0 HD1 TRP X 14 4.398 2.529 -4.475 1.00 0.00 H new ATOM 0 HE1 TRP X 14 3.701 4.910 -5.190 1.00 0.00 H new ATOM 0 HE3 TRP X 14 3.249 4.447 0.122 1.00 0.00 H new ATOM 0 HZ2 TRP X 14 2.774 7.320 -3.904 1.00 0.00 H new ATOM 0 HZ3 TRP X 14 2.466 6.783 0.346 1.00 0.00 H new ATOM 0 HH2 TRP X 14 2.228 8.223 -1.658 1.00 0.00 H new ATOM 221 N PRO X 15 1.689 0.445 -2.244 1.00 0.00 N ATOM 222 CA PRO X 15 0.440 0.175 -3.016 1.00 0.00 C ATOM 223 C PRO X 15 -0.710 -0.218 -2.080 1.00 0.00 C ATOM 224 O PRO X 15 -1.853 0.058 -2.382 1.00 0.00 O ATOM 225 CB PRO X 15 0.830 -0.957 -3.964 1.00 0.00 C ATOM 226 CG PRO X 15 1.976 -1.636 -3.295 1.00 0.00 C ATOM 227 CD PRO X 15 2.710 -0.581 -2.513 1.00 0.00 C ATOM 0 HA PRO X 15 0.074 1.048 -3.557 1.00 0.00 H new ATOM 0 HB2 PRO X 15 -0.001 -1.645 -4.121 1.00 0.00 H new ATOM 0 HB3 PRO X 15 1.115 -0.572 -4.943 1.00 0.00 H new ATOM 0 HG2 PRO X 15 1.624 -2.430 -2.637 1.00 0.00 H new ATOM 0 HG3 PRO X 15 2.634 -2.100 -4.030 1.00 0.00 H new ATOM 0 HD2 PRO X 15 3.122 -0.985 -1.588 1.00 0.00 H new ATOM 0 HD3 PRO X 15 3.545 -0.172 -3.082 1.00 0.00 H new ATOM 235 N LEU X 16 -0.420 -0.838 -0.955 1.00 0.00 N ATOM 236 CA LEU X 16 -1.505 -1.228 0.001 1.00 0.00 C ATOM 237 C LEU X 16 -2.126 0.040 0.588 1.00 0.00 C ATOM 238 O LEU X 16 -3.331 0.152 0.677 1.00 0.00 O ATOM 239 CB LEU X 16 -0.836 -2.086 1.083 1.00 0.00 C ATOM 240 CG LEU X 16 -1.003 -3.574 0.751 1.00 0.00 C ATOM 241 CD1 LEU X 16 -0.196 -3.929 -0.503 1.00 0.00 C ATOM 242 CD2 LEU X 16 -0.504 -4.417 1.926 1.00 0.00 C ATOM 0 H LEU X 16 0.524 -1.090 -0.660 1.00 0.00 H new ATOM 0 HA LEU X 16 -2.306 -1.791 -0.478 1.00 0.00 H new ATOM 0 HB2 LEU X 16 0.223 -1.837 1.153 1.00 0.00 H new ATOM 0 HB3 LEU X 16 -1.279 -1.870 2.055 1.00 0.00 H new ATOM 0 HG LEU X 16 -2.058 -3.780 0.568 1.00 0.00 H new ATOM 0 HD11 LEU X 16 -0.322 -4.988 -0.729 1.00 0.00 H new ATOM 0 HD12 LEU X 16 -0.550 -3.334 -1.344 1.00 0.00 H new ATOM 0 HD13 LEU X 16 0.859 -3.718 -0.328 1.00 0.00 H new ATOM 0 HD21 LEU X 16 -0.622 -5.475 1.691 1.00 0.00 H new ATOM 0 HD22 LEU X 16 0.549 -4.201 2.107 1.00 0.00 H new ATOM 0 HD23 LEU X 16 -1.083 -4.177 2.818 1.00 0.00 H new ATOM 254 N LEU X 17 -1.305 0.993 0.958 1.00 0.00 N ATOM 255 CA LEU X 17 -1.824 2.285 1.518 1.00 0.00 C ATOM 256 C LEU X 17 -2.605 2.987 0.406 1.00 0.00 C ATOM 257 O LEU X 17 -3.680 3.510 0.625 1.00 0.00 O ATOM 258 CB LEU X 17 -0.592 3.103 1.932 1.00 0.00 C ATOM 259 CG LEU X 17 -0.394 3.031 3.449 1.00 0.00 C ATOM 260 CD1 LEU X 17 1.071 3.319 3.786 1.00 0.00 C ATOM 261 CD2 LEU X 17 -1.284 4.074 4.131 1.00 0.00 C ATOM 0 H LEU X 17 -0.289 0.932 0.896 1.00 0.00 H new ATOM 0 HA LEU X 17 -2.482 2.150 2.376 1.00 0.00 H new ATOM 0 HB2 LEU X 17 0.294 2.722 1.424 1.00 0.00 H new ATOM 0 HB3 LEU X 17 -0.715 4.141 1.623 1.00 0.00 H new ATOM 0 HG LEU X 17 -0.662 2.035 3.802 1.00 0.00 H new ATOM 0 HD11 LEU X 17 1.213 3.268 4.866 1.00 0.00 H new ATOM 0 HD12 LEU X 17 1.708 2.579 3.301 1.00 0.00 H new ATOM 0 HD13 LEU X 17 1.337 4.315 3.432 1.00 0.00 H new ATOM 0 HD21 LEU X 17 -1.143 4.023 5.211 1.00 0.00 H new ATOM 0 HD22 LEU X 17 -1.015 5.069 3.777 1.00 0.00 H new ATOM 0 HD23 LEU X 17 -2.328 3.874 3.892 1.00 0.00 H new ATOM 273 N LEU X 18 -2.062 2.968 -0.789 1.00 0.00 N ATOM 274 CA LEU X 18 -2.745 3.596 -1.964 1.00 0.00 C ATOM 275 C LEU X 18 -4.089 2.876 -2.161 1.00 0.00 C ATOM 276 O LEU X 18 -5.105 3.498 -2.419 1.00 0.00 O ATOM 277 CB LEU X 18 -1.797 3.365 -3.153 1.00 0.00 C ATOM 278 CG LEU X 18 -1.068 4.664 -3.517 1.00 0.00 C ATOM 279 CD1 LEU X 18 -0.246 5.168 -2.325 1.00 0.00 C ATOM 280 CD2 LEU X 18 -0.126 4.402 -4.694 1.00 0.00 C ATOM 0 H LEU X 18 -1.162 2.538 -1.002 1.00 0.00 H new ATOM 0 HA LEU X 18 -2.948 4.660 -1.845 1.00 0.00 H new ATOM 0 HB2 LEU X 18 -1.071 2.591 -2.902 1.00 0.00 H new ATOM 0 HB3 LEU X 18 -2.363 3.005 -4.012 1.00 0.00 H new ATOM 0 HG LEU X 18 -1.808 5.418 -3.786 1.00 0.00 H new ATOM 0 HD11 LEU X 18 0.265 6.091 -2.600 1.00 0.00 H new ATOM 0 HD12 LEU X 18 -0.908 5.358 -1.480 1.00 0.00 H new ATOM 0 HD13 LEU X 18 0.490 4.414 -2.046 1.00 0.00 H new ATOM 0 HD21 LEU X 18 0.394 5.323 -4.956 1.00 0.00 H new ATOM 0 HD22 LEU X 18 0.602 3.641 -4.415 1.00 0.00 H new ATOM 0 HD23 LEU X 18 -0.703 4.055 -5.551 1.00 0.00 H new ATOM 292 N LEU X 19 -4.088 1.563 -2.015 1.00 0.00 N ATOM 293 CA LEU X 19 -5.345 0.763 -2.159 1.00 0.00 C ATOM 294 C LEU X 19 -6.289 1.113 -1.006 1.00 0.00 C ATOM 295 O LEU X 19 -7.483 1.220 -1.184 1.00 0.00 O ATOM 296 CB LEU X 19 -4.920 -0.711 -2.077 1.00 0.00 C ATOM 297 CG LEU X 19 -5.441 -1.476 -3.295 1.00 0.00 C ATOM 298 CD1 LEU X 19 -4.608 -2.745 -3.492 1.00 0.00 C ATOM 299 CD2 LEU X 19 -6.907 -1.858 -3.072 1.00 0.00 C ATOM 0 H LEU X 19 -3.257 1.012 -1.800 1.00 0.00 H new ATOM 0 HA LEU X 19 -5.864 0.967 -3.096 1.00 0.00 H new ATOM 0 HB2 LEU X 19 -3.833 -0.782 -2.030 1.00 0.00 H new ATOM 0 HB3 LEU X 19 -5.308 -1.159 -1.163 1.00 0.00 H new ATOM 0 HG LEU X 19 -5.362 -0.846 -4.181 1.00 0.00 H new ATOM 0 HD11 LEU X 19 -4.978 -3.292 -4.359 1.00 0.00 H new ATOM 0 HD12 LEU X 19 -3.564 -2.474 -3.651 1.00 0.00 H new ATOM 0 HD13 LEU X 19 -4.688 -3.374 -2.605 1.00 0.00 H new ATOM 0 HD21 LEU X 19 -7.277 -2.403 -3.940 1.00 0.00 H new ATOM 0 HD22 LEU X 19 -6.988 -2.488 -2.186 1.00 0.00 H new ATOM 0 HD23 LEU X 19 -7.501 -0.955 -2.930 1.00 0.00 H new ATOM 311 N LEU X 20 -5.735 1.295 0.168 1.00 0.00 N ATOM 312 CA LEU X 20 -6.544 1.651 1.378 1.00 0.00 C ATOM 313 C LEU X 20 -7.124 3.068 1.227 1.00 0.00 C ATOM 314 O LEU X 20 -8.236 3.326 1.646 1.00 0.00 O ATOM 315 CB LEU X 20 -5.557 1.582 2.559 1.00 0.00 C ATOM 316 CG LEU X 20 -5.854 0.374 3.460 1.00 0.00 C ATOM 317 CD1 LEU X 20 -7.248 0.501 4.081 1.00 0.00 C ATOM 318 CD2 LEU X 20 -5.775 -0.927 2.649 1.00 0.00 C ATOM 0 H LEU X 20 -4.734 1.210 0.343 1.00 0.00 H new ATOM 0 HA LEU X 20 -7.390 0.979 1.524 1.00 0.00 H new ATOM 0 HB2 LEU X 20 -4.537 1.515 2.181 1.00 0.00 H new ATOM 0 HB3 LEU X 20 -5.620 2.500 3.144 1.00 0.00 H new ATOM 0 HG LEU X 20 -5.108 0.349 4.255 1.00 0.00 H new ATOM 0 HD11 LEU X 20 -7.443 -0.363 4.717 1.00 0.00 H new ATOM 0 HD12 LEU X 20 -7.298 1.411 4.679 1.00 0.00 H new ATOM 0 HD13 LEU X 20 -7.996 0.546 3.290 1.00 0.00 H new ATOM 0 HD21 LEU X 20 -5.988 -1.775 3.300 1.00 0.00 H new ATOM 0 HD22 LEU X 20 -6.506 -0.897 1.841 1.00 0.00 H new ATOM 0 HD23 LEU X 20 -4.775 -1.034 2.229 1.00 0.00 H new ATOM 330 N LEU X 21 -6.383 3.979 0.630 1.00 0.00 N ATOM 331 CA LEU X 21 -6.883 5.383 0.442 1.00 0.00 C ATOM 332 C LEU X 21 -8.167 5.378 -0.398 1.00 0.00 C ATOM 333 O LEU X 21 -9.105 6.100 -0.115 1.00 0.00 O ATOM 334 CB LEU X 21 -5.756 6.133 -0.279 1.00 0.00 C ATOM 335 CG LEU X 21 -5.977 7.645 -0.153 1.00 0.00 C ATOM 336 CD1 LEU X 21 -5.239 8.172 1.080 1.00 0.00 C ATOM 337 CD2 LEU X 21 -5.438 8.345 -1.404 1.00 0.00 C ATOM 0 H LEU X 21 -5.447 3.807 0.263 1.00 0.00 H new ATOM 0 HA LEU X 21 -7.128 5.860 1.391 1.00 0.00 H new ATOM 0 HB2 LEU X 21 -4.792 5.860 0.150 1.00 0.00 H new ATOM 0 HB3 LEU X 21 -5.730 5.846 -1.330 1.00 0.00 H new ATOM 0 HG LEU X 21 -7.043 7.846 -0.051 1.00 0.00 H new ATOM 0 HD11 LEU X 21 -5.398 9.247 1.167 1.00 0.00 H new ATOM 0 HD12 LEU X 21 -5.620 7.675 1.972 1.00 0.00 H new ATOM 0 HD13 LEU X 21 -4.173 7.970 0.980 1.00 0.00 H new ATOM 0 HD21 LEU X 21 -5.595 9.420 -1.315 1.00 0.00 H new ATOM 0 HD22 LEU X 21 -4.372 8.141 -1.504 1.00 0.00 H new ATOM 0 HD23 LEU X 21 -5.963 7.973 -2.284 1.00 0.00 H new ATOM 349 N ALA X 22 -8.201 4.558 -1.415 1.00 0.00 N ATOM 350 CA ALA X 22 -9.407 4.460 -2.294 1.00 0.00 C ATOM 351 C ALA X 22 -9.941 3.018 -2.257 1.00 0.00 C ATOM 352 O ALA X 22 -10.292 2.448 -3.275 1.00 0.00 O ATOM 353 CB ALA X 22 -8.913 4.846 -3.693 1.00 0.00 C ATOM 0 H ALA X 22 -7.432 3.942 -1.679 1.00 0.00 H new ATOM 0 HA ALA X 22 -10.224 5.109 -1.979 1.00 0.00 H new ATOM 0 HB1 ALA X 22 -9.743 4.798 -4.398 1.00 0.00 H new ATOM 0 HB2 ALA X 22 -8.514 5.860 -3.671 1.00 0.00 H new ATOM 0 HB3 ALA X 22 -8.131 4.155 -4.006 1.00 0.00 H new ATOM 359 N LEU X 23 -9.994 2.425 -1.081 1.00 0.00 N ATOM 360 CA LEU X 23 -10.491 1.020 -0.946 1.00 0.00 C ATOM 361 C LEU X 23 -12.013 0.943 -1.178 1.00 0.00 C ATOM 362 O LEU X 23 -12.747 1.833 -0.784 1.00 0.00 O ATOM 363 CB LEU X 23 -10.084 0.558 0.471 1.00 0.00 C ATOM 364 CG LEU X 23 -11.095 1.008 1.538 1.00 0.00 C ATOM 365 CD1 LEU X 23 -12.145 -0.085 1.761 1.00 0.00 C ATOM 366 CD2 LEU X 23 -10.360 1.273 2.857 1.00 0.00 C ATOM 0 H LEU X 23 -9.711 2.863 -0.204 1.00 0.00 H new ATOM 0 HA LEU X 23 -10.055 0.363 -1.699 1.00 0.00 H new ATOM 0 HB2 LEU X 23 -10.000 -0.529 0.487 1.00 0.00 H new ATOM 0 HB3 LEU X 23 -9.099 0.958 0.713 1.00 0.00 H new ATOM 0 HG LEU X 23 -11.588 1.918 1.197 1.00 0.00 H new ATOM 0 HD11 LEU X 23 -12.857 0.243 2.519 1.00 0.00 H new ATOM 0 HD12 LEU X 23 -12.673 -0.279 0.827 1.00 0.00 H new ATOM 0 HD13 LEU X 23 -11.654 -0.998 2.096 1.00 0.00 H new ATOM 0 HD21 LEU X 23 -11.076 1.592 3.615 1.00 0.00 H new ATOM 0 HD22 LEU X 23 -9.865 0.360 3.187 1.00 0.00 H new ATOM 0 HD23 LEU X 23 -9.616 2.056 2.708 1.00 0.00 H new ATOM 378 N PRO X 24 -12.433 -0.127 -1.817 1.00 0.00 N ATOM 379 CA PRO X 24 -13.872 -0.349 -2.120 1.00 0.00 C ATOM 380 C PRO X 24 -14.573 -1.088 -0.961 1.00 0.00 C ATOM 381 O PRO X 24 -14.224 -2.216 -0.652 1.00 0.00 O ATOM 382 CB PRO X 24 -13.817 -1.200 -3.388 1.00 0.00 C ATOM 383 CG PRO X 24 -12.487 -1.894 -3.366 1.00 0.00 C ATOM 384 CD PRO X 24 -11.618 -1.234 -2.326 1.00 0.00 C ATOM 0 HA PRO X 24 -14.442 0.571 -2.250 1.00 0.00 H new ATOM 0 HB2 PRO X 24 -14.633 -1.922 -3.408 1.00 0.00 H new ATOM 0 HB3 PRO X 24 -13.918 -0.580 -4.278 1.00 0.00 H new ATOM 0 HG2 PRO X 24 -12.616 -2.952 -3.136 1.00 0.00 H new ATOM 0 HG3 PRO X 24 -12.014 -1.837 -4.346 1.00 0.00 H new ATOM 0 HD2 PRO X 24 -11.353 -1.930 -1.530 1.00 0.00 H new ATOM 0 HD3 PRO X 24 -10.685 -0.874 -2.759 1.00 0.00 H new ATOM 392 N PRO X 25 -15.541 -0.436 -0.349 1.00 0.00 N ATOM 393 CA PRO X 25 -16.284 -1.056 0.785 1.00 0.00 C ATOM 394 C PRO X 25 -17.209 -2.180 0.293 1.00 0.00 C ATOM 395 O PRO X 25 -17.738 -2.134 -0.802 1.00 0.00 O ATOM 396 CB PRO X 25 -17.081 0.103 1.377 1.00 0.00 C ATOM 397 CG PRO X 25 -17.241 1.074 0.254 1.00 0.00 C ATOM 398 CD PRO X 25 -16.040 0.918 -0.638 1.00 0.00 C ATOM 0 HA PRO X 25 -15.624 -1.524 1.516 1.00 0.00 H new ATOM 0 HB2 PRO X 25 -18.049 -0.233 1.750 1.00 0.00 H new ATOM 0 HB3 PRO X 25 -16.555 0.555 2.218 1.00 0.00 H new ATOM 0 HG2 PRO X 25 -18.160 0.876 -0.298 1.00 0.00 H new ATOM 0 HG3 PRO X 25 -17.310 2.094 0.633 1.00 0.00 H new ATOM 0 HD2 PRO X 25 -16.309 1.026 -1.689 1.00 0.00 H new ATOM 0 HD3 PRO X 25 -15.285 1.674 -0.423 1.00 0.00 H new ATOM 406 N ARG X 26 -17.398 -3.186 1.110 1.00 0.00 N ATOM 407 CA ARG X 26 -18.282 -4.336 0.727 1.00 0.00 C ATOM 408 C ARG X 26 -19.721 -4.101 1.206 1.00 0.00 C ATOM 409 O ARG X 26 -20.663 -4.406 0.501 1.00 0.00 O ATOM 410 CB ARG X 26 -17.681 -5.569 1.412 1.00 0.00 C ATOM 411 CG ARG X 26 -16.405 -6.003 0.683 1.00 0.00 C ATOM 412 CD ARG X 26 -15.278 -6.216 1.698 1.00 0.00 C ATOM 413 NE ARG X 26 -14.058 -6.479 0.881 1.00 0.00 N ATOM 414 CZ ARG X 26 -13.529 -7.675 0.856 1.00 0.00 C ATOM 415 NH1 ARG X 26 -14.010 -8.582 0.043 1.00 0.00 N ATOM 416 NH2 ARG X 26 -12.521 -7.957 1.641 1.00 0.00 N ATOM 0 H ARG X 26 -16.975 -3.263 2.035 1.00 0.00 H new ATOM 0 HA ARG X 26 -18.329 -4.459 -0.355 1.00 0.00 H new ATOM 0 HB2 ARG X 26 -17.455 -5.343 2.454 1.00 0.00 H new ATOM 0 HB3 ARG X 26 -18.405 -6.384 1.412 1.00 0.00 H new ATOM 0 HG2 ARG X 26 -16.587 -6.924 0.128 1.00 0.00 H new ATOM 0 HG3 ARG X 26 -16.114 -5.245 -0.044 1.00 0.00 H new ATOM 0 HD2 ARG X 26 -15.146 -5.338 2.330 1.00 0.00 H new ATOM 0 HD3 ARG X 26 -15.497 -7.054 2.359 1.00 0.00 H new ATOM 0 HE ARG X 26 -13.635 -5.724 0.340 1.00 0.00 H new ATOM 0 HH11 ARG X 26 -14.795 -8.355 -0.568 1.00 0.00 H new ATOM 0 HH12 ARG X 26 -13.600 -9.516 0.021 1.00 0.00 H new ATOM 0 HH21 ARG X 26 -12.150 -7.245 2.270 1.00 0.00 H new ATOM 0 HH22 ARG X 26 -12.106 -8.889 1.624 1.00 0.00 H new ATOM 430 N ALA X 27 -19.893 -3.560 2.393 1.00 0.00 N ATOM 431 CA ALA X 27 -21.263 -3.295 2.931 1.00 0.00 C ATOM 432 C ALA X 27 -21.412 -1.796 3.231 1.00 0.00 C ATOM 433 O ALA X 27 -21.581 -1.384 4.366 1.00 0.00 O ATOM 434 CB ALA X 27 -21.366 -4.140 4.204 1.00 0.00 C ATOM 0 H ALA X 27 -19.132 -3.289 3.016 1.00 0.00 H new ATOM 0 HA ALA X 27 -22.055 -3.555 2.229 1.00 0.00 H new ATOM 0 HB1 ALA X 27 -22.347 -3.998 4.657 1.00 0.00 H new ATOM 0 HB2 ALA X 27 -21.231 -5.192 3.954 1.00 0.00 H new ATOM 0 HB3 ALA X 27 -20.593 -3.832 4.908 1.00 0.00 H new ATOM 440 N TYR X 28 -21.341 -0.985 2.203 1.00 0.00 N ATOM 441 CA TYR X 28 -21.469 0.499 2.379 1.00 0.00 C ATOM 442 C TYR X 28 -22.938 0.951 2.269 1.00 0.00 C ATOM 443 O TYR X 28 -23.362 1.827 3.001 1.00 0.00 O ATOM 444 CB TYR X 28 -20.578 1.145 1.296 1.00 0.00 C ATOM 445 CG TYR X 28 -21.141 0.946 -0.097 1.00 0.00 C ATOM 446 CD1 TYR X 28 -22.048 1.874 -0.620 1.00 0.00 C ATOM 447 CD2 TYR X 28 -20.759 -0.164 -0.862 1.00 0.00 C ATOM 448 CE1 TYR X 28 -22.575 1.694 -1.903 1.00 0.00 C ATOM 449 CE2 TYR X 28 -21.286 -0.344 -2.146 1.00 0.00 C ATOM 450 CZ TYR X 28 -22.194 0.586 -2.666 1.00 0.00 C ATOM 451 OH TYR X 28 -22.715 0.411 -3.931 1.00 0.00 O ATOM 0 H TYR X 28 -21.199 -1.289 1.240 1.00 0.00 H new ATOM 0 HA TYR X 28 -21.144 0.809 3.372 1.00 0.00 H new ATOM 0 HB2 TYR X 28 -20.478 2.212 1.498 1.00 0.00 H new ATOM 0 HB3 TYR X 28 -19.577 0.716 1.347 1.00 0.00 H new ATOM 0 HD1 TYR X 28 -22.342 2.731 -0.032 1.00 0.00 H new ATOM 0 HD2 TYR X 28 -20.058 -0.881 -0.461 1.00 0.00 H new ATOM 0 HE1 TYR X 28 -23.276 2.411 -2.304 1.00 0.00 H new ATOM 0 HE2 TYR X 28 -20.992 -1.200 -2.735 1.00 0.00 H new ATOM 0 HH TYR X 28 -22.347 -0.407 -4.326 1.00 0.00 H new ATOM 461 N ALA X 29 -23.711 0.369 1.375 1.00 0.00 N ATOM 462 CA ALA X 29 -25.150 0.763 1.222 1.00 0.00 C ATOM 463 C ALA X 29 -25.905 -0.279 0.384 1.00 0.00 C ATOM 464 O ALA X 29 -26.898 -0.791 0.872 1.00 0.00 O ATOM 465 CB ALA X 29 -25.144 2.123 0.512 1.00 0.00 C ATOM 466 OXT ALA X 29 -25.478 -0.549 -0.729 1.00 0.00 O ATOM 0 H ALA X 29 -23.401 -0.368 0.741 1.00 0.00 H new ATOM 0 HA ALA X 29 -25.652 0.821 2.188 1.00 0.00 H new ATOM 0 HB1 ALA X 29 -26.170 2.464 0.371 1.00 0.00 H new ATOM 0 HB2 ALA X 29 -24.600 2.848 1.118 1.00 0.00 H new ATOM 0 HB3 ALA X 29 -24.658 2.025 -0.459 1.00 0.00 H new TER 472 ALA X 29