USER MOD reduce.3.24.130724 H: found=0, std=0, add=246, rem=0, adj=3 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+ 180:sc= 0 (180deg=0) 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 23.330 1.755 -3.494 1.00 0.00 N ATOM 2 CA ARG X 1 21.857 1.600 -3.281 1.00 0.00 C ATOM 3 C ARG X 1 21.536 0.134 -2.949 1.00 0.00 C ATOM 4 O ARG X 1 21.052 -0.617 -3.776 1.00 0.00 O ATOM 5 CB ARG X 1 21.205 2.036 -4.599 1.00 0.00 C ATOM 6 CG ARG X 1 19.715 2.331 -4.381 1.00 0.00 C ATOM 7 CD ARG X 1 19.517 3.806 -4.011 1.00 0.00 C ATOM 8 NE ARG X 1 19.389 4.531 -5.311 1.00 0.00 N ATOM 9 CZ ARG X 1 18.217 4.942 -5.721 1.00 0.00 C ATOM 10 NH1 ARG X 1 17.702 6.038 -5.225 1.00 0.00 N ATOM 11 NH2 ARG X 1 17.567 4.257 -6.626 1.00 0.00 N ATOM 0 H1 ARG X 1 23.546 2.747 -3.719 1.00 0.00 H new ATOM 0 H2 ARG X 1 23.837 1.478 -2.629 1.00 0.00 H new ATOM 0 H3 ARG X 1 23.633 1.148 -4.282 1.00 0.00 H new ATOM 0 HA ARG X 1 21.486 2.199 -2.449 1.00 0.00 H new ATOM 0 HB2 ARG X 1 21.706 2.924 -4.985 1.00 0.00 H new ATOM 0 HB3 ARG X 1 21.322 1.253 -5.348 1.00 0.00 H new ATOM 0 HG2 ARG X 1 19.154 2.097 -5.286 1.00 0.00 H new ATOM 0 HG3 ARG X 1 19.323 1.694 -3.589 1.00 0.00 H new ATOM 0 HD2 ARG X 1 18.626 3.940 -3.398 1.00 0.00 H new ATOM 0 HD3 ARG X 1 20.361 4.182 -3.433 1.00 0.00 H new ATOM 0 HE ARG X 1 20.217 4.706 -5.880 1.00 0.00 H new ATOM 0 HH11 ARG X 1 18.214 6.569 -4.521 1.00 0.00 H new ATOM 0 HH12 ARG X 1 16.788 6.361 -5.543 1.00 0.00 H new ATOM 0 HH21 ARG X 1 17.974 3.404 -7.010 1.00 0.00 H new ATOM 0 HH22 ARG X 1 16.653 4.575 -6.947 1.00 0.00 H new ATOM 27 N LEU X 2 21.813 -0.264 -1.735 1.00 0.00 N ATOM 28 CA LEU X 2 21.542 -1.674 -1.306 1.00 0.00 C ATOM 29 C LEU X 2 20.692 -1.687 -0.031 1.00 0.00 C ATOM 30 O LEU X 2 20.993 -0.999 0.928 1.00 0.00 O ATOM 31 CB LEU X 2 22.921 -2.293 -1.045 1.00 0.00 C ATOM 32 CG LEU X 2 23.021 -3.644 -1.760 1.00 0.00 C ATOM 33 CD1 LEU X 2 23.613 -3.447 -3.157 1.00 0.00 C ATOM 34 CD2 LEU X 2 23.925 -4.579 -0.952 1.00 0.00 C ATOM 0 H LEU X 2 22.219 0.331 -1.013 1.00 0.00 H new ATOM 0 HA LEU X 2 20.988 -2.232 -2.061 1.00 0.00 H new ATOM 0 HB2 LEU X 2 23.704 -1.623 -1.400 1.00 0.00 H new ATOM 0 HB3 LEU X 2 23.075 -2.425 0.026 1.00 0.00 H new ATOM 0 HG LEU X 2 22.026 -4.080 -1.849 1.00 0.00 H new ATOM 0 HD11 LEU X 2 23.682 -4.410 -3.662 1.00 0.00 H new ATOM 0 HD12 LEU X 2 22.971 -2.781 -3.733 1.00 0.00 H new ATOM 0 HD13 LEU X 2 24.608 -3.009 -3.072 1.00 0.00 H new ATOM 0 HD21 LEU X 2 23.998 -5.542 -1.458 1.00 0.00 H new ATOM 0 HD22 LEU X 2 24.918 -4.139 -0.864 1.00 0.00 H new ATOM 0 HD23 LEU X 2 23.503 -4.723 0.043 1.00 0.00 H new ATOM 46 N VAL X 3 19.636 -2.467 -0.022 1.00 0.00 N ATOM 47 CA VAL X 3 18.747 -2.544 1.183 1.00 0.00 C ATOM 48 C VAL X 3 18.400 -4.007 1.508 1.00 0.00 C ATOM 49 O VAL X 3 18.414 -4.853 0.631 1.00 0.00 O ATOM 50 CB VAL X 3 17.475 -1.741 0.848 1.00 0.00 C ATOM 51 CG1 VAL X 3 17.812 -0.251 0.747 1.00 0.00 C ATOM 52 CG2 VAL X 3 16.863 -2.207 -0.481 1.00 0.00 C ATOM 0 H VAL X 3 19.350 -3.058 -0.803 1.00 0.00 H new ATOM 0 HA VAL X 3 19.244 -2.133 2.062 1.00 0.00 H new ATOM 0 HB VAL X 3 16.752 -1.907 1.646 1.00 0.00 H new ATOM 0 HG11 VAL X 3 16.909 0.311 0.510 1.00 0.00 H new ATOM 0 HG12 VAL X 3 18.216 0.096 1.698 1.00 0.00 H new ATOM 0 HG13 VAL X 3 18.551 -0.098 -0.039 1.00 0.00 H new ATOM 0 HG21 VAL X 3 15.967 -1.624 -0.693 1.00 0.00 H new ATOM 0 HG22 VAL X 3 17.586 -2.066 -1.284 1.00 0.00 H new ATOM 0 HG23 VAL X 3 16.601 -3.263 -0.410 1.00 0.00 H new ATOM 62 N PRO X 4 18.099 -4.261 2.765 1.00 0.00 N ATOM 63 CA PRO X 4 17.743 -5.641 3.207 1.00 0.00 C ATOM 64 C PRO X 4 16.312 -6.006 2.765 1.00 0.00 C ATOM 65 O PRO X 4 15.725 -5.335 1.932 1.00 0.00 O ATOM 66 CB PRO X 4 17.861 -5.561 4.732 1.00 0.00 C ATOM 67 CG PRO X 4 17.649 -4.123 5.074 1.00 0.00 C ATOM 68 CD PRO X 4 18.058 -3.303 3.883 1.00 0.00 C ATOM 0 HA PRO X 4 18.382 -6.413 2.777 1.00 0.00 H new ATOM 0 HB2 PRO X 4 17.117 -6.193 5.217 1.00 0.00 H new ATOM 0 HB3 PRO X 4 18.839 -5.904 5.068 1.00 0.00 H new ATOM 0 HG2 PRO X 4 16.604 -3.940 5.323 1.00 0.00 H new ATOM 0 HG3 PRO X 4 18.238 -3.847 5.948 1.00 0.00 H new ATOM 0 HD2 PRO X 4 17.345 -2.501 3.691 1.00 0.00 H new ATOM 0 HD3 PRO X 4 19.030 -2.835 4.039 1.00 0.00 H new ATOM 76 N GLY X 5 15.748 -7.061 3.319 1.00 0.00 N ATOM 77 CA GLY X 5 14.356 -7.486 2.949 1.00 0.00 C ATOM 78 C GLY X 5 13.321 -6.392 3.282 1.00 0.00 C ATOM 79 O GLY X 5 12.219 -6.418 2.765 1.00 0.00 O ATOM 0 H GLY X 5 16.200 -7.650 4.019 1.00 0.00 H new ATOM 0 HA2 GLY X 5 14.316 -7.714 1.884 1.00 0.00 H new ATOM 0 HA3 GLY X 5 14.101 -8.403 3.481 1.00 0.00 H new ATOM 83 N ALA X 6 13.666 -5.442 4.134 1.00 0.00 N ATOM 84 CA ALA X 6 12.721 -4.335 4.515 1.00 0.00 C ATOM 85 C ALA X 6 12.160 -3.595 3.290 1.00 0.00 C ATOM 86 O ALA X 6 11.070 -3.055 3.349 1.00 0.00 O ATOM 87 CB ALA X 6 13.546 -3.381 5.383 1.00 0.00 C ATOM 0 H ALA X 6 14.578 -5.389 4.587 1.00 0.00 H new ATOM 0 HA ALA X 6 11.852 -4.734 5.038 1.00 0.00 H new ATOM 0 HB1 ALA X 6 12.922 -2.546 5.700 1.00 0.00 H new ATOM 0 HB2 ALA X 6 13.913 -3.913 6.261 1.00 0.00 H new ATOM 0 HB3 ALA X 6 14.391 -3.004 4.807 1.00 0.00 H new ATOM 93 N ALA X 7 12.880 -3.570 2.195 1.00 0.00 N ATOM 94 CA ALA X 7 12.386 -2.868 0.962 1.00 0.00 C ATOM 95 C ALA X 7 11.098 -3.526 0.448 1.00 0.00 C ATOM 96 O ALA X 7 10.168 -2.846 0.055 1.00 0.00 O ATOM 97 CB ALA X 7 13.510 -2.988 -0.070 1.00 0.00 C ATOM 0 H ALA X 7 13.796 -4.008 2.099 1.00 0.00 H new ATOM 0 HA ALA X 7 12.146 -1.824 1.164 1.00 0.00 H new ATOM 0 HB1 ALA X 7 13.210 -2.494 -0.994 1.00 0.00 H new ATOM 0 HB2 ALA X 7 14.412 -2.515 0.318 1.00 0.00 H new ATOM 0 HB3 ALA X 7 13.710 -4.041 -0.270 1.00 0.00 H new ATOM 103 N TYR X 8 11.041 -4.834 0.464 1.00 0.00 N ATOM 104 CA TYR X 8 9.812 -5.558 -0.008 1.00 0.00 C ATOM 105 C TYR X 8 8.633 -5.215 0.913 1.00 0.00 C ATOM 106 O TYR X 8 7.502 -5.114 0.475 1.00 0.00 O ATOM 107 CB TYR X 8 10.131 -7.060 0.064 1.00 0.00 C ATOM 108 CG TYR X 8 11.136 -7.443 -1.001 1.00 0.00 C ATOM 109 CD1 TYR X 8 10.708 -7.703 -2.310 1.00 0.00 C ATOM 110 CD2 TYR X 8 12.495 -7.542 -0.679 1.00 0.00 C ATOM 111 CE1 TYR X 8 11.637 -8.061 -3.293 1.00 0.00 C ATOM 112 CE2 TYR X 8 13.424 -7.900 -1.663 1.00 0.00 C ATOM 113 CZ TYR X 8 12.996 -8.159 -2.970 1.00 0.00 C ATOM 114 OH TYR X 8 13.913 -8.513 -3.938 1.00 0.00 O ATOM 0 H TYR X 8 11.797 -5.439 0.785 1.00 0.00 H new ATOM 0 HA TYR X 8 9.540 -5.271 -1.024 1.00 0.00 H new ATOM 0 HB2 TYR X 8 10.526 -7.307 1.050 1.00 0.00 H new ATOM 0 HB3 TYR X 8 9.216 -7.638 -0.067 1.00 0.00 H new ATOM 0 HD1 TYR X 8 9.660 -7.627 -2.560 1.00 0.00 H new ATOM 0 HD2 TYR X 8 12.827 -7.342 0.329 1.00 0.00 H new ATOM 0 HE1 TYR X 8 11.306 -8.262 -4.301 1.00 0.00 H new ATOM 0 HE2 TYR X 8 14.472 -7.976 -1.413 1.00 0.00 H new ATOM 0 HH TYR X 8 14.811 -8.533 -3.546 1.00 0.00 H new ATOM 124 N ALA X 9 8.908 -5.023 2.182 1.00 0.00 N ATOM 125 CA ALA X 9 7.833 -4.667 3.164 1.00 0.00 C ATOM 126 C ALA X 9 7.394 -3.198 2.997 1.00 0.00 C ATOM 127 O ALA X 9 6.406 -2.780 3.570 1.00 0.00 O ATOM 128 CB ALA X 9 8.447 -4.899 4.550 1.00 0.00 C ATOM 0 H ALA X 9 9.843 -5.099 2.584 1.00 0.00 H new ATOM 0 HA ALA X 9 6.939 -5.272 3.013 1.00 0.00 H new ATOM 0 HB1 ALA X 9 7.713 -4.657 5.318 1.00 0.00 H new ATOM 0 HB2 ALA X 9 8.743 -5.944 4.647 1.00 0.00 H new ATOM 0 HB3 ALA X 9 9.323 -4.261 4.671 1.00 0.00 H new ATOM 134 N LEU X 10 8.114 -2.423 2.216 1.00 0.00 N ATOM 135 CA LEU X 10 7.763 -0.985 1.985 1.00 0.00 C ATOM 136 C LEU X 10 7.261 -0.820 0.542 1.00 0.00 C ATOM 137 O LEU X 10 6.165 -0.347 0.306 1.00 0.00 O ATOM 138 CB LEU X 10 9.078 -0.216 2.203 1.00 0.00 C ATOM 139 CG LEU X 10 8.823 1.146 2.869 1.00 0.00 C ATOM 140 CD1 LEU X 10 7.879 1.993 2.010 1.00 0.00 C ATOM 141 CD2 LEU X 10 8.207 0.941 4.258 1.00 0.00 C ATOM 0 H LEU X 10 8.948 -2.736 1.719 1.00 0.00 H new ATOM 0 HA LEU X 10 6.978 -0.621 2.648 1.00 0.00 H new ATOM 0 HB2 LEU X 10 9.749 -0.808 2.825 1.00 0.00 H new ATOM 0 HB3 LEU X 10 9.578 -0.068 1.246 1.00 0.00 H new ATOM 0 HG LEU X 10 9.775 1.667 2.967 1.00 0.00 H new ATOM 0 HD11 LEU X 10 7.709 2.954 2.496 1.00 0.00 H new ATOM 0 HD12 LEU X 10 8.327 2.156 1.030 1.00 0.00 H new ATOM 0 HD13 LEU X 10 6.929 1.473 1.892 1.00 0.00 H new ATOM 0 HD21 LEU X 10 8.029 1.910 4.724 1.00 0.00 H new ATOM 0 HD22 LEU X 10 7.262 0.406 4.162 1.00 0.00 H new ATOM 0 HD23 LEU X 10 8.891 0.361 4.877 1.00 0.00 H new ATOM 153 N TYR X 11 8.067 -1.225 -0.412 1.00 0.00 N ATOM 154 CA TYR X 11 7.685 -1.127 -1.859 1.00 0.00 C ATOM 155 C TYR X 11 6.548 -2.109 -2.177 1.00 0.00 C ATOM 156 O TYR X 11 5.716 -1.850 -3.026 1.00 0.00 O ATOM 157 CB TYR X 11 8.950 -1.503 -2.644 1.00 0.00 C ATOM 158 CG TYR X 11 9.908 -0.333 -2.690 1.00 0.00 C ATOM 159 CD1 TYR X 11 9.791 0.639 -3.692 1.00 0.00 C ATOM 160 CD2 TYR X 11 10.919 -0.224 -1.725 1.00 0.00 C ATOM 161 CE1 TYR X 11 10.683 1.718 -3.728 1.00 0.00 C ATOM 162 CE2 TYR X 11 11.810 0.854 -1.763 1.00 0.00 C ATOM 163 CZ TYR X 11 11.692 1.824 -2.764 1.00 0.00 C ATOM 164 OH TYR X 11 12.573 2.886 -2.799 1.00 0.00 O ATOM 0 H TYR X 11 8.990 -1.626 -0.246 1.00 0.00 H new ATOM 0 HA TYR X 11 7.330 -0.130 -2.118 1.00 0.00 H new ATOM 0 HB2 TYR X 11 9.435 -2.360 -2.177 1.00 0.00 H new ATOM 0 HB3 TYR X 11 8.682 -1.802 -3.657 1.00 0.00 H new ATOM 0 HD1 TYR X 11 9.013 0.556 -4.437 1.00 0.00 H new ATOM 0 HD2 TYR X 11 11.010 -0.973 -0.952 1.00 0.00 H new ATOM 0 HE1 TYR X 11 10.592 2.468 -4.500 1.00 0.00 H new ATOM 0 HE2 TYR X 11 12.589 0.937 -1.020 1.00 0.00 H new ATOM 0 HH TYR X 11 13.209 2.808 -2.058 1.00 0.00 H new ATOM 174 N GLY X 12 6.517 -3.228 -1.494 1.00 0.00 N ATOM 175 CA GLY X 12 5.452 -4.255 -1.721 1.00 0.00 C ATOM 176 C GLY X 12 4.083 -3.743 -1.248 1.00 0.00 C ATOM 177 O GLY X 12 3.068 -4.123 -1.800 1.00 0.00 O ATOM 0 H GLY X 12 7.197 -3.477 -0.776 1.00 0.00 H new ATOM 0 HA2 GLY X 12 5.404 -4.506 -2.781 1.00 0.00 H new ATOM 0 HA3 GLY X 12 5.706 -5.171 -1.188 1.00 0.00 H new ATOM 181 N VAL X 13 4.037 -2.890 -0.244 1.00 0.00 N ATOM 182 CA VAL X 13 2.718 -2.363 0.251 1.00 0.00 C ATOM 183 C VAL X 13 2.380 -0.984 -0.349 1.00 0.00 C ATOM 184 O VAL X 13 1.432 -0.350 0.078 1.00 0.00 O ATOM 185 CB VAL X 13 2.819 -2.279 1.786 1.00 0.00 C ATOM 186 CG1 VAL X 13 3.052 -3.670 2.379 1.00 0.00 C ATOM 187 CG2 VAL X 13 3.965 -1.350 2.214 1.00 0.00 C ATOM 0 H VAL X 13 4.855 -2.537 0.253 1.00 0.00 H new ATOM 0 HA VAL X 13 1.913 -3.030 -0.058 1.00 0.00 H new ATOM 0 HB VAL X 13 1.878 -1.874 2.159 1.00 0.00 H new ATOM 0 HG11 VAL X 13 3.121 -3.596 3.464 1.00 0.00 H new ATOM 0 HG12 VAL X 13 2.221 -4.323 2.112 1.00 0.00 H new ATOM 0 HG13 VAL X 13 3.980 -4.083 1.983 1.00 0.00 H new ATOM 0 HG21 VAL X 13 4.013 -1.309 3.302 1.00 0.00 H new ATOM 0 HG22 VAL X 13 4.908 -1.732 1.823 1.00 0.00 H new ATOM 0 HG23 VAL X 13 3.788 -0.349 1.821 1.00 0.00 H new ATOM 197 N TRP X 14 3.127 -0.518 -1.326 1.00 0.00 N ATOM 198 CA TRP X 14 2.831 0.819 -1.942 1.00 0.00 C ATOM 199 C TRP X 14 1.459 0.826 -2.647 1.00 0.00 C ATOM 200 O TRP X 14 0.681 1.740 -2.418 1.00 0.00 O ATOM 201 CB TRP X 14 3.970 1.111 -2.926 1.00 0.00 C ATOM 202 CG TRP X 14 4.321 2.557 -2.807 1.00 0.00 C ATOM 203 CD1 TRP X 14 5.379 3.054 -2.128 1.00 0.00 C ATOM 204 CD2 TRP X 14 3.617 3.701 -3.366 1.00 0.00 C ATOM 205 NE1 TRP X 14 5.369 4.434 -2.236 1.00 0.00 N ATOM 206 CE2 TRP X 14 4.302 4.880 -2.991 1.00 0.00 C ATOM 207 CE3 TRP X 14 2.465 3.825 -4.154 1.00 0.00 C ATOM 208 CZ2 TRP X 14 3.847 6.140 -3.392 1.00 0.00 C ATOM 209 CZ3 TRP X 14 2.014 5.088 -4.554 1.00 0.00 C ATOM 210 CH2 TRP X 14 2.700 6.242 -4.175 1.00 0.00 C ATOM 0 H TRP X 14 3.929 -1.006 -1.723 1.00 0.00 H new ATOM 0 HA TRP X 14 2.775 1.593 -1.176 1.00 0.00 H new ATOM 0 HB2 TRP X 14 4.836 0.489 -2.702 1.00 0.00 H new ATOM 0 HB3 TRP X 14 3.663 0.876 -3.945 1.00 0.00 H new ATOM 0 HD1 TRP X 14 6.111 2.471 -1.590 1.00 0.00 H new ATOM 0 HE1 TRP X 14 6.065 5.047 -1.810 1.00 0.00 H new ATOM 0 HE3 TRP X 14 1.922 2.941 -4.454 1.00 0.00 H new ATOM 0 HZ2 TRP X 14 4.383 7.030 -3.096 1.00 0.00 H new ATOM 0 HZ3 TRP X 14 1.126 5.170 -5.162 1.00 0.00 H new ATOM 0 HH2 TRP X 14 2.343 7.212 -4.488 1.00 0.00 H new ATOM 221 N PRO X 15 1.177 -0.177 -3.467 1.00 0.00 N ATOM 222 CA PRO X 15 -0.142 -0.232 -4.164 1.00 0.00 C ATOM 223 C PRO X 15 -1.251 -0.487 -3.129 1.00 0.00 C ATOM 224 O PRO X 15 -2.371 -0.060 -3.318 1.00 0.00 O ATOM 225 CB PRO X 15 0.012 -1.387 -5.154 1.00 0.00 C ATOM 226 CG PRO X 15 1.077 -2.249 -4.567 1.00 0.00 C ATOM 227 CD PRO X 15 2.017 -1.334 -3.832 1.00 0.00 C ATOM 0 HA PRO X 15 -0.416 0.690 -4.677 1.00 0.00 H new ATOM 0 HB2 PRO X 15 -0.922 -1.936 -5.270 1.00 0.00 H new ATOM 0 HB3 PRO X 15 0.295 -1.026 -6.143 1.00 0.00 H new ATOM 0 HG2 PRO X 15 0.648 -2.988 -3.890 1.00 0.00 H new ATOM 0 HG3 PRO X 15 1.603 -2.799 -5.347 1.00 0.00 H new ATOM 0 HD2 PRO X 15 2.436 -1.817 -2.949 1.00 0.00 H new ATOM 0 HD3 PRO X 15 2.856 -1.036 -4.460 1.00 0.00 H new ATOM 235 N LEU X 16 -0.935 -1.161 -2.037 1.00 0.00 N ATOM 236 CA LEU X 16 -1.957 -1.425 -0.973 1.00 0.00 C ATOM 237 C LEU X 16 -2.373 -0.084 -0.363 1.00 0.00 C ATOM 238 O LEU X 16 -3.534 0.151 -0.113 1.00 0.00 O ATOM 239 CB LEU X 16 -1.273 -2.318 0.071 1.00 0.00 C ATOM 240 CG LEU X 16 -1.591 -3.791 -0.209 1.00 0.00 C ATOM 241 CD1 LEU X 16 -0.660 -4.326 -1.301 1.00 0.00 C ATOM 242 CD2 LEU X 16 -1.392 -4.609 1.071 1.00 0.00 C ATOM 0 H LEU X 16 -0.008 -1.539 -1.842 1.00 0.00 H new ATOM 0 HA LEU X 16 -2.851 -1.916 -1.358 1.00 0.00 H new ATOM 0 HB2 LEU X 16 -0.195 -2.159 0.047 1.00 0.00 H new ATOM 0 HB3 LEU X 16 -1.613 -2.048 1.071 1.00 0.00 H new ATOM 0 HG LEU X 16 -2.625 -3.876 -0.543 1.00 0.00 H new ATOM 0 HD11 LEU X 16 -0.891 -5.373 -1.495 1.00 0.00 H new ATOM 0 HD12 LEU X 16 -0.801 -3.748 -2.214 1.00 0.00 H new ATOM 0 HD13 LEU X 16 0.375 -4.238 -0.972 1.00 0.00 H new ATOM 0 HD21 LEU X 16 -1.618 -5.657 0.872 1.00 0.00 H new ATOM 0 HD22 LEU X 16 -0.358 -4.518 1.404 1.00 0.00 H new ATOM 0 HD23 LEU X 16 -2.058 -4.235 1.849 1.00 0.00 H new ATOM 254 N LEU X 17 -1.417 0.790 -0.155 1.00 0.00 N ATOM 255 CA LEU X 17 -1.697 2.152 0.409 1.00 0.00 C ATOM 256 C LEU X 17 -2.620 2.868 -0.577 1.00 0.00 C ATOM 257 O LEU X 17 -3.639 3.420 -0.206 1.00 0.00 O ATOM 258 CB LEU X 17 -0.317 2.832 0.481 1.00 0.00 C ATOM 259 CG LEU X 17 -0.358 4.166 1.243 1.00 0.00 C ATOM 260 CD1 LEU X 17 1.067 4.712 1.335 1.00 0.00 C ATOM 261 CD2 LEU X 17 -1.215 5.196 0.497 1.00 0.00 C ATOM 0 H LEU X 17 -0.433 0.614 -0.357 1.00 0.00 H new ATOM 0 HA LEU X 17 -2.178 2.150 1.387 1.00 0.00 H new ATOM 0 HB2 LEU X 17 0.390 2.161 0.968 1.00 0.00 H new ATOM 0 HB3 LEU X 17 0.052 3.006 -0.530 1.00 0.00 H new ATOM 0 HG LEU X 17 -0.786 3.994 2.230 1.00 0.00 H new ATOM 0 HD11 LEU X 17 1.059 5.660 1.873 1.00 0.00 H new ATOM 0 HD12 LEU X 17 1.697 3.998 1.866 1.00 0.00 H new ATOM 0 HD13 LEU X 17 1.462 4.868 0.331 1.00 0.00 H new ATOM 0 HD21 LEU X 17 -1.228 6.132 1.056 1.00 0.00 H new ATOM 0 HD22 LEU X 17 -0.794 5.371 -0.493 1.00 0.00 H new ATOM 0 HD23 LEU X 17 -2.233 4.819 0.397 1.00 0.00 H new ATOM 273 N LEU X 18 -2.255 2.831 -1.832 1.00 0.00 N ATOM 274 CA LEU X 18 -3.080 3.473 -2.901 1.00 0.00 C ATOM 275 C LEU X 18 -4.465 2.807 -2.909 1.00 0.00 C ATOM 276 O LEU X 18 -5.475 3.472 -3.052 1.00 0.00 O ATOM 277 CB LEU X 18 -2.297 3.231 -4.202 1.00 0.00 C ATOM 278 CG LEU X 18 -1.749 4.562 -4.738 1.00 0.00 C ATOM 279 CD1 LEU X 18 -0.906 5.265 -3.664 1.00 0.00 C ATOM 280 CD2 LEU X 18 -0.868 4.288 -5.960 1.00 0.00 C ATOM 0 H LEU X 18 -1.406 2.376 -2.168 1.00 0.00 H new ATOM 0 HA LEU X 18 -3.247 4.541 -2.758 1.00 0.00 H new ATOM 0 HB2 LEU X 18 -1.476 2.537 -4.019 1.00 0.00 H new ATOM 0 HB3 LEU X 18 -2.945 2.769 -4.946 1.00 0.00 H new ATOM 0 HG LEU X 18 -2.587 5.204 -5.011 1.00 0.00 H new ATOM 0 HD11 LEU X 18 -0.525 6.207 -4.059 1.00 0.00 H new ATOM 0 HD12 LEU X 18 -1.524 5.463 -2.788 1.00 0.00 H new ATOM 0 HD13 LEU X 18 -0.070 4.625 -3.381 1.00 0.00 H new ATOM 0 HD21 LEU X 18 -0.476 5.230 -6.345 1.00 0.00 H new ATOM 0 HD22 LEU X 18 -0.039 3.640 -5.673 1.00 0.00 H new ATOM 0 HD23 LEU X 18 -1.460 3.799 -6.733 1.00 0.00 H new ATOM 292 N LEU X 19 -4.507 1.500 -2.727 1.00 0.00 N ATOM 293 CA LEU X 19 -5.814 0.771 -2.689 1.00 0.00 C ATOM 294 C LEU X 19 -6.571 1.195 -1.425 1.00 0.00 C ATOM 295 O LEU X 19 -7.775 1.326 -1.431 1.00 0.00 O ATOM 296 CB LEU X 19 -5.471 -0.724 -2.635 1.00 0.00 C ATOM 297 CG LEU X 19 -6.094 -1.447 -3.832 1.00 0.00 C ATOM 298 CD1 LEU X 19 -5.365 -2.774 -4.062 1.00 0.00 C ATOM 299 CD2 LEU X 19 -7.576 -1.722 -3.553 1.00 0.00 C ATOM 0 H LEU X 19 -3.685 0.910 -2.603 1.00 0.00 H new ATOM 0 HA LEU X 19 -6.439 0.989 -3.555 1.00 0.00 H new ATOM 0 HB2 LEU X 19 -4.389 -0.858 -2.641 1.00 0.00 H new ATOM 0 HB3 LEU X 19 -5.840 -1.157 -1.705 1.00 0.00 H new ATOM 0 HG LEU X 19 -6.003 -0.821 -4.720 1.00 0.00 H new ATOM 0 HD11 LEU X 19 -5.808 -3.290 -4.914 1.00 0.00 H new ATOM 0 HD12 LEU X 19 -4.311 -2.580 -4.263 1.00 0.00 H new ATOM 0 HD13 LEU X 19 -5.456 -3.398 -3.173 1.00 0.00 H new ATOM 0 HD21 LEU X 19 -8.017 -2.237 -4.406 1.00 0.00 H new ATOM 0 HD22 LEU X 19 -7.669 -2.347 -2.665 1.00 0.00 H new ATOM 0 HD23 LEU X 19 -8.097 -0.778 -3.389 1.00 0.00 H new ATOM 311 N LEU X 20 -5.846 1.417 -0.353 1.00 0.00 N ATOM 312 CA LEU X 20 -6.456 1.850 0.944 1.00 0.00 C ATOM 313 C LEU X 20 -7.023 3.272 0.797 1.00 0.00 C ATOM 314 O LEU X 20 -8.058 3.583 1.354 1.00 0.00 O ATOM 315 CB LEU X 20 -5.303 1.821 1.965 1.00 0.00 C ATOM 316 CG LEU X 20 -5.541 0.748 3.039 1.00 0.00 C ATOM 317 CD1 LEU X 20 -6.861 1.007 3.770 1.00 0.00 C ATOM 318 CD2 LEU X 20 -5.575 -0.642 2.393 1.00 0.00 C ATOM 0 H LEU X 20 -4.832 1.313 -0.324 1.00 0.00 H new ATOM 0 HA LEU X 20 -7.278 1.206 1.256 1.00 0.00 H new ATOM 0 HB2 LEU X 20 -4.363 1.623 1.451 1.00 0.00 H new ATOM 0 HB3 LEU X 20 -5.207 2.798 2.438 1.00 0.00 H new ATOM 0 HG LEU X 20 -4.724 0.792 3.759 1.00 0.00 H new ATOM 0 HD11 LEU X 20 -7.014 0.238 4.527 1.00 0.00 H new ATOM 0 HD12 LEU X 20 -6.826 1.986 4.248 1.00 0.00 H new ATOM 0 HD13 LEU X 20 -7.684 0.982 3.055 1.00 0.00 H new ATOM 0 HD21 LEU X 20 -5.744 -1.396 3.161 1.00 0.00 H new ATOM 0 HD22 LEU X 20 -6.381 -0.683 1.660 1.00 0.00 H new ATOM 0 HD23 LEU X 20 -4.624 -0.836 1.897 1.00 0.00 H new ATOM 330 N LEU X 21 -6.354 4.126 0.048 1.00 0.00 N ATOM 331 CA LEU X 21 -6.842 5.532 -0.154 1.00 0.00 C ATOM 332 C LEU X 21 -8.231 5.515 -0.803 1.00 0.00 C ATOM 333 O LEU X 21 -9.127 6.230 -0.394 1.00 0.00 O ATOM 334 CB LEU X 21 -5.810 6.198 -1.073 1.00 0.00 C ATOM 335 CG LEU X 21 -5.974 7.721 -1.022 1.00 0.00 C ATOM 336 CD1 LEU X 21 -5.099 8.296 0.095 1.00 0.00 C ATOM 337 CD2 LEU X 21 -5.545 8.327 -2.361 1.00 0.00 C ATOM 0 H LEU X 21 -5.483 3.905 -0.435 1.00 0.00 H new ATOM 0 HA LEU X 21 -6.939 6.075 0.786 1.00 0.00 H new ATOM 0 HB2 LEU X 21 -4.802 5.921 -0.764 1.00 0.00 H new ATOM 0 HB3 LEU X 21 -5.938 5.843 -2.096 1.00 0.00 H new ATOM 0 HG LEU X 21 -7.019 7.963 -0.828 1.00 0.00 H new ATOM 0 HD11 LEU X 21 -5.218 9.379 0.129 1.00 0.00 H new ATOM 0 HD12 LEU X 21 -5.401 7.868 1.051 1.00 0.00 H new ATOM 0 HD13 LEU X 21 -4.055 8.051 -0.098 1.00 0.00 H new ATOM 0 HD21 LEU X 21 -5.662 9.410 -2.324 1.00 0.00 H new ATOM 0 HD22 LEU X 21 -4.501 8.081 -2.554 1.00 0.00 H new ATOM 0 HD23 LEU X 21 -6.167 7.922 -3.160 1.00 0.00 H new ATOM 349 N ALA X 22 -8.399 4.688 -1.802 1.00 0.00 N ATOM 350 CA ALA X 22 -9.714 4.575 -2.504 1.00 0.00 C ATOM 351 C ALA X 22 -10.260 3.150 -2.311 1.00 0.00 C ATOM 352 O ALA X 22 -10.737 2.523 -3.242 1.00 0.00 O ATOM 353 CB ALA X 22 -9.410 4.870 -3.978 1.00 0.00 C ATOM 0 H ALA X 22 -7.669 4.076 -2.167 1.00 0.00 H new ATOM 0 HA ALA X 22 -10.469 5.262 -2.122 1.00 0.00 H new ATOM 0 HB1 ALA X 22 -10.330 4.806 -4.559 1.00 0.00 H new ATOM 0 HB2 ALA X 22 -8.992 5.873 -4.070 1.00 0.00 H new ATOM 0 HB3 ALA X 22 -8.692 4.142 -4.354 1.00 0.00 H new ATOM 359 N LEU X 23 -10.183 2.636 -1.100 1.00 0.00 N ATOM 360 CA LEU X 23 -10.677 1.255 -0.808 1.00 0.00 C ATOM 361 C LEU X 23 -12.212 1.179 -0.907 1.00 0.00 C ATOM 362 O LEU X 23 -12.903 2.134 -0.600 1.00 0.00 O ATOM 363 CB LEU X 23 -10.157 0.910 0.603 1.00 0.00 C ATOM 364 CG LEU X 23 -11.084 1.452 1.705 1.00 0.00 C ATOM 365 CD1 LEU X 23 -12.013 0.337 2.194 1.00 0.00 C ATOM 366 CD2 LEU X 23 -10.241 1.951 2.882 1.00 0.00 C ATOM 0 H LEU X 23 -9.793 3.126 -0.295 1.00 0.00 H new ATOM 0 HA LEU X 23 -10.311 0.532 -1.536 1.00 0.00 H new ATOM 0 HB2 LEU X 23 -10.069 -0.172 0.703 1.00 0.00 H new ATOM 0 HB3 LEU X 23 -9.157 1.325 0.733 1.00 0.00 H new ATOM 0 HG LEU X 23 -11.678 2.272 1.301 1.00 0.00 H new ATOM 0 HD11 LEU X 23 -12.668 0.725 2.974 1.00 0.00 H new ATOM 0 HD12 LEU X 23 -12.616 -0.026 1.361 1.00 0.00 H new ATOM 0 HD13 LEU X 23 -11.417 -0.483 2.595 1.00 0.00 H new ATOM 0 HD21 LEU X 23 -10.898 2.335 3.663 1.00 0.00 H new ATOM 0 HD22 LEU X 23 -9.648 1.128 3.279 1.00 0.00 H new ATOM 0 HD23 LEU X 23 -9.577 2.746 2.543 1.00 0.00 H new ATOM 378 N PRO X 24 -12.692 0.035 -1.338 1.00 0.00 N ATOM 379 CA PRO X 24 -14.152 -0.192 -1.490 1.00 0.00 C ATOM 380 C PRO X 24 -14.774 -0.671 -0.163 1.00 0.00 C ATOM 381 O PRO X 24 -14.217 -1.529 0.499 1.00 0.00 O ATOM 382 CB PRO X 24 -14.218 -1.273 -2.567 1.00 0.00 C ATOM 383 CG PRO X 24 -12.907 -1.998 -2.506 1.00 0.00 C ATOM 384 CD PRO X 24 -11.929 -1.155 -1.728 1.00 0.00 C ATOM 0 HA PRO X 24 -14.709 0.706 -1.758 1.00 0.00 H new ATOM 0 HB2 PRO X 24 -15.049 -1.954 -2.386 1.00 0.00 H new ATOM 0 HB3 PRO X 24 -14.375 -0.833 -3.552 1.00 0.00 H new ATOM 0 HG2 PRO X 24 -13.033 -2.969 -2.028 1.00 0.00 H new ATOM 0 HG3 PRO X 24 -12.530 -2.184 -3.512 1.00 0.00 H new ATOM 0 HD2 PRO X 24 -11.553 -1.688 -0.855 1.00 0.00 H new ATOM 0 HD3 PRO X 24 -11.064 -0.889 -2.336 1.00 0.00 H new ATOM 392 N PRO X 25 -15.909 -0.102 0.186 1.00 0.00 N ATOM 393 CA PRO X 25 -16.600 -0.486 1.449 1.00 0.00 C ATOM 394 C PRO X 25 -17.188 -1.902 1.339 1.00 0.00 C ATOM 395 O PRO X 25 -17.546 -2.356 0.267 1.00 0.00 O ATOM 396 CB PRO X 25 -17.698 0.566 1.596 1.00 0.00 C ATOM 397 CG PRO X 25 -17.956 1.046 0.208 1.00 0.00 C ATOM 398 CD PRO X 25 -16.657 0.935 -0.539 1.00 0.00 C ATOM 0 HA PRO X 25 -15.933 -0.512 2.310 1.00 0.00 H new ATOM 0 HB2 PRO X 25 -18.597 0.139 2.040 1.00 0.00 H new ATOM 0 HB3 PRO X 25 -17.379 1.383 2.244 1.00 0.00 H new ATOM 0 HG2 PRO X 25 -18.730 0.446 -0.271 1.00 0.00 H new ATOM 0 HG3 PRO X 25 -18.311 2.077 0.215 1.00 0.00 H new ATOM 0 HD2 PRO X 25 -16.819 0.654 -1.580 1.00 0.00 H new ATOM 0 HD3 PRO X 25 -16.119 1.883 -0.545 1.00 0.00 H new ATOM 406 N ARG X 26 -17.284 -2.588 2.450 1.00 0.00 N ATOM 407 CA ARG X 26 -17.843 -3.977 2.451 1.00 0.00 C ATOM 408 C ARG X 26 -19.190 -4.025 3.195 1.00 0.00 C ATOM 409 O ARG X 26 -19.533 -5.031 3.794 1.00 0.00 O ATOM 410 CB ARG X 26 -16.785 -4.827 3.164 1.00 0.00 C ATOM 411 CG ARG X 26 -15.800 -5.398 2.139 1.00 0.00 C ATOM 412 CD ARG X 26 -16.258 -6.795 1.703 1.00 0.00 C ATOM 413 NE ARG X 26 -15.007 -7.587 1.520 1.00 0.00 N ATOM 414 CZ ARG X 26 -14.508 -8.271 2.516 1.00 0.00 C ATOM 415 NH1 ARG X 26 -15.043 -9.418 2.851 1.00 0.00 N ATOM 416 NH2 ARG X 26 -13.475 -7.804 3.172 1.00 0.00 N ATOM 0 H ARG X 26 -16.997 -2.243 3.366 1.00 0.00 H new ATOM 0 HA ARG X 26 -18.044 -4.341 1.443 1.00 0.00 H new ATOM 0 HB2 ARG X 26 -16.251 -4.221 3.896 1.00 0.00 H new ATOM 0 HB3 ARG X 26 -17.265 -5.638 3.711 1.00 0.00 H new ATOM 0 HG2 ARG X 26 -15.738 -4.739 1.273 1.00 0.00 H new ATOM 0 HG3 ARG X 26 -14.801 -5.451 2.571 1.00 0.00 H new ATOM 0 HD2 ARG X 26 -16.903 -7.249 2.455 1.00 0.00 H new ATOM 0 HD3 ARG X 26 -16.832 -6.749 0.777 1.00 0.00 H new ATOM 0 HE ARG X 26 -14.539 -7.595 0.614 1.00 0.00 H new ATOM 0 HH11 ARG X 26 -15.847 -9.776 2.335 1.00 0.00 H new ATOM 0 HH12 ARG X 26 -14.656 -9.954 3.628 1.00 0.00 H new ATOM 0 HH21 ARG X 26 -13.063 -6.910 2.905 1.00 0.00 H new ATOM 0 HH22 ARG X 26 -13.083 -8.334 3.950 1.00 0.00 H new ATOM 430 N ALA X 27 -19.954 -2.955 3.160 1.00 0.00 N ATOM 431 CA ALA X 27 -21.280 -2.929 3.858 1.00 0.00 C ATOM 432 C ALA X 27 -22.233 -1.949 3.152 1.00 0.00 C ATOM 433 O ALA X 27 -22.764 -1.037 3.760 1.00 0.00 O ATOM 434 CB ALA X 27 -20.965 -2.472 5.287 1.00 0.00 C ATOM 0 H ALA X 27 -19.712 -2.092 2.673 1.00 0.00 H new ATOM 0 HA ALA X 27 -21.778 -3.899 3.850 1.00 0.00 H new ATOM 0 HB1 ALA X 27 -21.887 -2.427 5.866 1.00 0.00 H new ATOM 0 HB2 ALA X 27 -20.279 -3.180 5.752 1.00 0.00 H new ATOM 0 HB3 ALA X 27 -20.505 -1.484 5.260 1.00 0.00 H new ATOM 440 N TYR X 28 -22.448 -2.134 1.870 1.00 0.00 N ATOM 441 CA TYR X 28 -23.361 -1.225 1.103 1.00 0.00 C ATOM 442 C TYR X 28 -24.550 -2.019 0.545 1.00 0.00 C ATOM 443 O TYR X 28 -25.692 -1.660 0.765 1.00 0.00 O ATOM 444 CB TYR X 28 -22.501 -0.644 -0.028 1.00 0.00 C ATOM 445 CG TYR X 28 -21.998 0.731 0.354 1.00 0.00 C ATOM 446 CD1 TYR X 28 -21.162 0.893 1.469 1.00 0.00 C ATOM 447 CD2 TYR X 28 -22.365 1.847 -0.407 1.00 0.00 C ATOM 448 CE1 TYR X 28 -20.698 2.166 1.818 1.00 0.00 C ATOM 449 CE2 TYR X 28 -21.900 3.120 -0.057 1.00 0.00 C ATOM 450 CZ TYR X 28 -21.066 3.279 1.056 1.00 0.00 C ATOM 451 OH TYR X 28 -20.608 4.532 1.401 1.00 0.00 O ATOM 0 H TYR X 28 -22.027 -2.881 1.318 1.00 0.00 H new ATOM 0 HA TYR X 28 -23.779 -0.435 1.727 1.00 0.00 H new ATOM 0 HB2 TYR X 28 -21.658 -1.305 -0.230 1.00 0.00 H new ATOM 0 HB3 TYR X 28 -23.086 -0.584 -0.946 1.00 0.00 H new ATOM 0 HD1 TYR X 28 -20.876 0.034 2.058 1.00 0.00 H new ATOM 0 HD2 TYR X 28 -23.008 1.726 -1.266 1.00 0.00 H new ATOM 0 HE1 TYR X 28 -20.055 2.289 2.677 1.00 0.00 H new ATOM 0 HE2 TYR X 28 -22.185 3.980 -0.646 1.00 0.00 H new ATOM 0 HH TYR X 28 -20.956 5.194 0.767 1.00 0.00 H new ATOM 461 N ALA X 29 -24.286 -3.092 -0.167 1.00 0.00 N ATOM 462 CA ALA X 29 -25.387 -3.923 -0.741 1.00 0.00 C ATOM 463 C ALA X 29 -25.277 -5.361 -0.218 1.00 0.00 C ATOM 464 O ALA X 29 -26.189 -5.784 0.471 1.00 0.00 O ATOM 465 CB ALA X 29 -25.190 -3.863 -2.261 1.00 0.00 C ATOM 466 OXT ALA X 29 -24.286 -6.017 -0.508 1.00 0.00 O ATOM 0 H ALA X 29 -23.345 -3.427 -0.375 1.00 0.00 H new ATOM 0 HA ALA X 29 -26.376 -3.562 -0.460 1.00 0.00 H new ATOM 0 HB1 ALA X 29 -25.965 -4.452 -2.752 1.00 0.00 H new ATOM 0 HB2 ALA X 29 -25.255 -2.828 -2.596 1.00 0.00 H new ATOM 0 HB3 ALA X 29 -24.210 -4.266 -2.517 1.00 0.00 H new TER 472 ALA X 29