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= -0.114 (180deg=-0.615) 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 16.190 3.226 -0.700 1.00 0.00 N ATOM 2 CA ARG X 1 17.234 2.215 -0.333 1.00 0.00 C ATOM 3 C ARG X 1 17.584 2.312 1.161 1.00 0.00 C ATOM 4 O ARG X 1 18.202 3.263 1.605 1.00 0.00 O ATOM 5 CB ARG X 1 18.468 2.491 -1.220 1.00 0.00 C ATOM 6 CG ARG X 1 18.830 3.985 -1.256 1.00 0.00 C ATOM 7 CD ARG X 1 20.123 4.180 -2.055 1.00 0.00 C ATOM 8 NE ARG X 1 20.223 5.649 -2.299 1.00 0.00 N ATOM 9 CZ ARG X 1 19.923 6.146 -3.472 1.00 0.00 C ATOM 10 NH1 ARG X 1 20.696 5.900 -4.499 1.00 0.00 N ATOM 11 NH2 ARG X 1 18.854 6.889 -3.614 1.00 0.00 N ATOM 0 H1 ARG X 1 16.252 3.436 -1.717 1.00 0.00 H new ATOM 0 H2 ARG X 1 15.247 2.846 -0.482 1.00 0.00 H new ATOM 0 H3 ARG X 1 16.346 4.099 -0.156 1.00 0.00 H new ATOM 0 HA ARG X 1 16.869 1.202 -0.502 1.00 0.00 H new ATOM 0 HB2 ARG X 1 19.318 1.921 -0.845 1.00 0.00 H new ATOM 0 HB3 ARG X 1 18.271 2.141 -2.233 1.00 0.00 H new ATOM 0 HG2 ARG X 1 18.020 4.555 -1.711 1.00 0.00 H new ATOM 0 HG3 ARG X 1 18.956 4.364 -0.242 1.00 0.00 H new ATOM 0 HD2 ARG X 1 20.987 3.815 -1.499 1.00 0.00 H new ATOM 0 HD3 ARG X 1 20.091 3.627 -2.994 1.00 0.00 H new ATOM 0 HE ARG X 1 20.527 6.269 -1.548 1.00 0.00 H new ATOM 0 HH11 ARG X 1 21.529 5.323 -4.384 1.00 0.00 H new ATOM 0 HH12 ARG X 1 20.465 6.286 -5.415 1.00 0.00 H new ATOM 0 HH21 ARG X 1 18.255 7.080 -2.811 1.00 0.00 H new ATOM 0 HH22 ARG X 1 18.620 7.276 -4.528 1.00 0.00 H new ATOM 27 N LEU X 2 17.183 1.328 1.934 1.00 0.00 N ATOM 28 CA LEU X 2 17.471 1.327 3.406 1.00 0.00 C ATOM 29 C LEU X 2 17.518 -0.129 3.918 1.00 0.00 C ATOM 30 O LEU X 2 18.165 -0.961 3.309 1.00 0.00 O ATOM 31 CB LEU X 2 16.320 2.143 4.018 1.00 0.00 C ATOM 32 CG LEU X 2 16.775 2.776 5.339 1.00 0.00 C ATOM 33 CD1 LEU X 2 17.391 4.150 5.070 1.00 0.00 C ATOM 34 CD2 LEU X 2 15.570 2.930 6.271 1.00 0.00 C ATOM 0 H LEU X 2 16.662 0.516 1.603 1.00 0.00 H new ATOM 0 HA LEU X 2 18.434 1.763 3.673 1.00 0.00 H new ATOM 0 HB2 LEU X 2 16.003 2.920 3.322 1.00 0.00 H new ATOM 0 HB3 LEU X 2 15.458 1.499 4.191 1.00 0.00 H new ATOM 0 HG LEU X 2 17.521 2.134 5.808 1.00 0.00 H new ATOM 0 HD11 LEU X 2 17.712 4.595 6.012 1.00 0.00 H new ATOM 0 HD12 LEU X 2 18.250 4.040 4.408 1.00 0.00 H new ATOM 0 HD13 LEU X 2 16.650 4.795 4.598 1.00 0.00 H new ATOM 0 HD21 LEU X 2 15.892 3.380 7.210 1.00 0.00 H new ATOM 0 HD22 LEU X 2 14.824 3.570 5.799 1.00 0.00 H new ATOM 0 HD23 LEU X 2 15.135 1.950 6.468 1.00 0.00 H new ATOM 46 N VAL X 3 16.856 -0.446 5.015 1.00 0.00 N ATOM 47 CA VAL X 3 16.870 -1.851 5.554 1.00 0.00 C ATOM 48 C VAL X 3 16.363 -2.849 4.492 1.00 0.00 C ATOM 49 O VAL X 3 15.628 -2.472 3.599 1.00 0.00 O ATOM 50 CB VAL X 3 15.963 -1.871 6.800 1.00 0.00 C ATOM 51 CG1 VAL X 3 16.596 -1.044 7.923 1.00 0.00 C ATOM 52 CG2 VAL X 3 14.569 -1.307 6.485 1.00 0.00 C ATOM 0 H VAL X 3 16.304 0.214 5.562 1.00 0.00 H new ATOM 0 HA VAL X 3 17.885 -2.151 5.815 1.00 0.00 H new ATOM 0 HB VAL X 3 15.856 -2.909 7.116 1.00 0.00 H new ATOM 0 HG11 VAL X 3 15.948 -1.064 8.799 1.00 0.00 H new ATOM 0 HG12 VAL X 3 17.568 -1.464 8.181 1.00 0.00 H new ATOM 0 HG13 VAL X 3 16.723 -0.014 7.589 1.00 0.00 H new ATOM 0 HG21 VAL X 3 13.954 -1.335 7.384 1.00 0.00 H new ATOM 0 HG22 VAL X 3 14.662 -0.277 6.141 1.00 0.00 H new ATOM 0 HG23 VAL X 3 14.101 -1.909 5.706 1.00 0.00 H new ATOM 62 N PRO X 4 16.780 -4.091 4.614 1.00 0.00 N ATOM 63 CA PRO X 4 16.364 -5.140 3.638 1.00 0.00 C ATOM 64 C PRO X 4 14.870 -5.509 3.762 1.00 0.00 C ATOM 65 O PRO X 4 14.032 -4.871 3.150 1.00 0.00 O ATOM 66 CB PRO X 4 17.311 -6.305 3.947 1.00 0.00 C ATOM 67 CG PRO X 4 17.721 -6.112 5.370 1.00 0.00 C ATOM 68 CD PRO X 4 17.667 -4.636 5.655 1.00 0.00 C ATOM 0 HA PRO X 4 16.443 -4.812 2.601 1.00 0.00 H new ATOM 0 HB2 PRO X 4 16.813 -7.264 3.808 1.00 0.00 H new ATOM 0 HB3 PRO X 4 18.176 -6.296 3.284 1.00 0.00 H new ATOM 0 HG2 PRO X 4 17.055 -6.657 6.039 1.00 0.00 H new ATOM 0 HG3 PRO X 4 18.726 -6.499 5.536 1.00 0.00 H new ATOM 0 HD2 PRO X 4 17.276 -4.439 6.653 1.00 0.00 H new ATOM 0 HD3 PRO X 4 18.659 -4.186 5.607 1.00 0.00 H new ATOM 76 N GLY X 5 14.535 -6.524 4.526 1.00 0.00 N ATOM 77 CA GLY X 5 13.107 -6.959 4.690 1.00 0.00 C ATOM 78 C GLY X 5 12.182 -5.814 5.127 1.00 0.00 C ATOM 79 O GLY X 5 11.078 -5.695 4.624 1.00 0.00 O ATOM 0 H GLY X 5 15.206 -7.082 5.054 1.00 0.00 H new ATOM 0 HA2 GLY X 5 12.747 -7.371 3.747 1.00 0.00 H new ATOM 0 HA3 GLY X 5 13.059 -7.760 5.427 1.00 0.00 H new ATOM 83 N ALA X 6 12.608 -4.982 6.051 1.00 0.00 N ATOM 84 CA ALA X 6 11.738 -3.846 6.522 1.00 0.00 C ATOM 85 C ALA X 6 11.463 -2.800 5.423 1.00 0.00 C ATOM 86 O ALA X 6 10.602 -1.953 5.589 1.00 0.00 O ATOM 87 CB ALA X 6 12.470 -3.221 7.711 1.00 0.00 C ATOM 0 H ALA X 6 13.521 -5.038 6.502 1.00 0.00 H new ATOM 0 HA ALA X 6 10.753 -4.220 6.801 1.00 0.00 H new ATOM 0 HB1 ALA X 6 11.886 -2.386 8.100 1.00 0.00 H new ATOM 0 HB2 ALA X 6 12.599 -3.969 8.493 1.00 0.00 H new ATOM 0 HB3 ALA X 6 13.447 -2.861 7.389 1.00 0.00 H new ATOM 93 N ALA X 7 12.163 -2.845 4.312 1.00 0.00 N ATOM 94 CA ALA X 7 11.922 -1.855 3.212 1.00 0.00 C ATOM 95 C ALA X 7 11.628 -2.579 1.882 1.00 0.00 C ATOM 96 O ALA X 7 11.801 -2.016 0.816 1.00 0.00 O ATOM 97 CB ALA X 7 13.201 -1.018 3.116 1.00 0.00 C ATOM 0 H ALA X 7 12.895 -3.529 4.120 1.00 0.00 H new ATOM 0 HA ALA X 7 11.055 -1.227 3.418 1.00 0.00 H new ATOM 0 HB1 ALA X 7 13.090 -0.273 2.328 1.00 0.00 H new ATOM 0 HB2 ALA X 7 13.380 -0.516 4.067 1.00 0.00 H new ATOM 0 HB3 ALA X 7 14.045 -1.668 2.885 1.00 0.00 H new ATOM 103 N TYR X 8 11.177 -3.814 1.938 1.00 0.00 N ATOM 104 CA TYR X 8 10.856 -4.577 0.693 1.00 0.00 C ATOM 105 C TYR X 8 9.352 -4.841 0.677 1.00 0.00 C ATOM 106 O TYR X 8 8.655 -4.445 -0.240 1.00 0.00 O ATOM 107 CB TYR X 8 11.659 -5.887 0.770 1.00 0.00 C ATOM 108 CG TYR X 8 12.758 -5.885 -0.271 1.00 0.00 C ATOM 109 CD1 TYR X 8 12.441 -5.786 -1.633 1.00 0.00 C ATOM 110 CD2 TYR X 8 14.098 -5.983 0.125 1.00 0.00 C ATOM 111 CE1 TYR X 8 13.460 -5.785 -2.592 1.00 0.00 C ATOM 112 CE2 TYR X 8 15.116 -5.983 -0.834 1.00 0.00 C ATOM 113 CZ TYR X 8 14.798 -5.884 -2.193 1.00 0.00 C ATOM 114 OH TYR X 8 15.803 -5.884 -3.139 1.00 0.00 O ATOM 0 H TYR X 8 11.017 -4.327 2.805 1.00 0.00 H new ATOM 0 HA TYR X 8 11.116 -4.040 -0.219 1.00 0.00 H new ATOM 0 HB2 TYR X 8 12.090 -6.001 1.765 1.00 0.00 H new ATOM 0 HB3 TYR X 8 10.997 -6.738 0.610 1.00 0.00 H new ATOM 0 HD1 TYR X 8 11.409 -5.710 -1.942 1.00 0.00 H new ATOM 0 HD2 TYR X 8 14.346 -6.059 1.173 1.00 0.00 H new ATOM 0 HE1 TYR X 8 13.214 -5.708 -3.641 1.00 0.00 H new ATOM 0 HE2 TYR X 8 16.148 -6.059 -0.525 1.00 0.00 H new ATOM 0 HH TYR X 8 16.672 -5.958 -2.693 1.00 0.00 H new ATOM 124 N ALA X 9 8.858 -5.492 1.701 1.00 0.00 N ATOM 125 CA ALA X 9 7.391 -5.784 1.795 1.00 0.00 C ATOM 126 C ALA X 9 6.634 -4.465 1.985 1.00 0.00 C ATOM 127 O ALA X 9 5.591 -4.249 1.400 1.00 0.00 O ATOM 128 CB ALA X 9 7.219 -6.703 3.008 1.00 0.00 C ATOM 0 H ALA X 9 9.413 -5.838 2.484 1.00 0.00 H new ATOM 0 HA ALA X 9 6.999 -6.263 0.898 1.00 0.00 H new ATOM 0 HB1 ALA X 9 6.165 -6.952 3.129 1.00 0.00 H new ATOM 0 HB2 ALA X 9 7.793 -7.617 2.856 1.00 0.00 H new ATOM 0 HB3 ALA X 9 7.577 -6.195 3.903 1.00 0.00 H new ATOM 134 N LEU X 10 7.180 -3.583 2.791 1.00 0.00 N ATOM 135 CA LEU X 10 6.544 -2.246 3.045 1.00 0.00 C ATOM 136 C LEU X 10 6.479 -1.452 1.732 1.00 0.00 C ATOM 137 O LEU X 10 5.515 -0.762 1.459 1.00 0.00 O ATOM 138 CB LEU X 10 7.465 -1.527 4.046 1.00 0.00 C ATOM 139 CG LEU X 10 6.662 -0.977 5.235 1.00 0.00 C ATOM 140 CD1 LEU X 10 5.637 0.056 4.754 1.00 0.00 C ATOM 141 CD2 LEU X 10 5.935 -2.117 5.955 1.00 0.00 C ATOM 0 H LEU X 10 8.055 -3.735 3.293 1.00 0.00 H new ATOM 0 HA LEU X 10 5.530 -2.344 3.432 1.00 0.00 H new ATOM 0 HB2 LEU X 10 8.227 -2.218 4.406 1.00 0.00 H new ATOM 0 HB3 LEU X 10 7.986 -0.711 3.545 1.00 0.00 H new ATOM 0 HG LEU X 10 7.356 -0.498 5.926 1.00 0.00 H new ATOM 0 HD11 LEU X 10 5.076 0.437 5.608 1.00 0.00 H new ATOM 0 HD12 LEU X 10 6.154 0.880 4.263 1.00 0.00 H new ATOM 0 HD13 LEU X 10 4.951 -0.413 4.049 1.00 0.00 H new ATOM 0 HD21 LEU X 10 5.370 -1.715 6.796 1.00 0.00 H new ATOM 0 HD22 LEU X 10 5.253 -2.609 5.261 1.00 0.00 H new ATOM 0 HD23 LEU X 10 6.664 -2.840 6.321 1.00 0.00 H new ATOM 153 N TYR X 11 7.505 -1.558 0.922 1.00 0.00 N ATOM 154 CA TYR X 11 7.529 -0.828 -0.384 1.00 0.00 C ATOM 155 C TYR X 11 6.632 -1.542 -1.404 1.00 0.00 C ATOM 156 O TYR X 11 6.092 -0.923 -2.300 1.00 0.00 O ATOM 157 CB TYR X 11 8.998 -0.820 -0.828 1.00 0.00 C ATOM 158 CG TYR X 11 9.741 0.280 -0.099 1.00 0.00 C ATOM 159 CD1 TYR X 11 9.928 0.205 1.289 1.00 0.00 C ATOM 160 CD2 TYR X 11 10.241 1.376 -0.810 1.00 0.00 C ATOM 161 CE1 TYR X 11 10.612 1.220 1.961 1.00 0.00 C ATOM 162 CE2 TYR X 11 10.926 2.392 -0.136 1.00 0.00 C ATOM 163 CZ TYR X 11 11.112 2.314 1.249 1.00 0.00 C ATOM 164 OH TYR X 11 11.787 3.315 1.912 1.00 0.00 O ATOM 0 H TYR X 11 8.333 -2.123 1.112 1.00 0.00 H new ATOM 0 HA TYR X 11 7.146 0.189 -0.297 1.00 0.00 H new ATOM 0 HB2 TYR X 11 9.458 -1.785 -0.617 1.00 0.00 H new ATOM 0 HB3 TYR X 11 9.062 -0.665 -1.905 1.00 0.00 H new ATOM 0 HD1 TYR X 11 9.542 -0.640 1.840 1.00 0.00 H new ATOM 0 HD2 TYR X 11 10.098 1.438 -1.879 1.00 0.00 H new ATOM 0 HE1 TYR X 11 10.755 1.160 3.030 1.00 0.00 H new ATOM 0 HE2 TYR X 11 11.312 3.238 -0.685 1.00 0.00 H new ATOM 0 HH TYR X 11 12.069 4.000 1.270 1.00 0.00 H new ATOM 174 N GLY X 12 6.467 -2.836 -1.259 1.00 0.00 N ATOM 175 CA GLY X 12 5.603 -3.620 -2.194 1.00 0.00 C ATOM 176 C GLY X 12 4.121 -3.292 -1.946 1.00 0.00 C ATOM 177 O GLY X 12 3.319 -3.351 -2.860 1.00 0.00 O ATOM 0 H GLY X 12 6.902 -3.389 -0.520 1.00 0.00 H new ATOM 0 HA2 GLY X 12 5.867 -3.388 -3.226 1.00 0.00 H new ATOM 0 HA3 GLY X 12 5.776 -4.687 -2.053 1.00 0.00 H new ATOM 181 N VAL X 13 3.750 -2.947 -0.728 1.00 0.00 N ATOM 182 CA VAL X 13 2.313 -2.613 -0.433 1.00 0.00 C ATOM 183 C VAL X 13 1.989 -1.131 -0.718 1.00 0.00 C ATOM 184 O VAL X 13 0.887 -0.688 -0.451 1.00 0.00 O ATOM 185 CB VAL X 13 2.057 -2.965 1.046 1.00 0.00 C ATOM 186 CG1 VAL X 13 2.270 -4.464 1.277 1.00 0.00 C ATOM 187 CG2 VAL X 13 2.990 -2.178 1.976 1.00 0.00 C ATOM 0 H VAL X 13 4.380 -2.883 0.072 1.00 0.00 H new ATOM 0 HA VAL X 13 1.658 -3.189 -1.087 1.00 0.00 H new ATOM 0 HB VAL X 13 1.026 -2.697 1.275 1.00 0.00 H new ATOM 0 HG11 VAL X 13 2.086 -4.700 2.325 1.00 0.00 H new ATOM 0 HG12 VAL X 13 1.580 -5.030 0.651 1.00 0.00 H new ATOM 0 HG13 VAL X 13 3.295 -4.730 1.019 1.00 0.00 H new ATOM 0 HG21 VAL X 13 2.784 -2.449 3.012 1.00 0.00 H new ATOM 0 HG22 VAL X 13 4.027 -2.416 1.738 1.00 0.00 H new ATOM 0 HG23 VAL X 13 2.823 -1.110 1.840 1.00 0.00 H new ATOM 197 N TRP X 14 2.921 -0.371 -1.260 1.00 0.00 N ATOM 198 CA TRP X 14 2.660 1.079 -1.571 1.00 0.00 C ATOM 199 C TRP X 14 1.439 1.226 -2.507 1.00 0.00 C ATOM 200 O TRP X 14 0.525 1.968 -2.190 1.00 0.00 O ATOM 201 CB TRP X 14 3.943 1.603 -2.239 1.00 0.00 C ATOM 202 CG TRP X 14 3.815 3.054 -2.612 1.00 0.00 C ATOM 203 CD1 TRP X 14 4.413 3.621 -3.686 1.00 0.00 C ATOM 204 CD2 TRP X 14 3.069 4.127 -1.953 1.00 0.00 C ATOM 205 NE1 TRP X 14 4.085 4.963 -3.731 1.00 0.00 N ATOM 206 CE2 TRP X 14 3.261 5.324 -2.687 1.00 0.00 C ATOM 207 CE3 TRP X 14 2.255 4.182 -0.807 1.00 0.00 C ATOM 208 CZ2 TRP X 14 2.666 6.527 -2.297 1.00 0.00 C ATOM 209 CZ3 TRP X 14 1.657 5.387 -0.413 1.00 0.00 C ATOM 210 CH2 TRP X 14 1.861 6.558 -1.155 1.00 0.00 C ATOM 0 H TRP X 14 3.857 -0.696 -1.502 1.00 0.00 H new ATOM 0 HA TRP X 14 2.425 1.648 -0.671 1.00 0.00 H new ATOM 0 HB2 TRP X 14 4.787 1.473 -1.561 1.00 0.00 H new ATOM 0 HB3 TRP X 14 4.157 1.014 -3.131 1.00 0.00 H new ATOM 0 HD1 TRP X 14 5.045 3.107 -4.395 1.00 0.00 H new ATOM 0 HE1 TRP X 14 4.413 5.608 -4.450 1.00 0.00 H new ATOM 0 HE3 TRP X 14 2.089 3.287 -0.225 1.00 0.00 H new ATOM 0 HZ2 TRP X 14 2.827 7.426 -2.874 1.00 0.00 H new ATOM 0 HZ3 TRP X 14 1.034 5.413 0.469 1.00 0.00 H new ATOM 0 HH2 TRP X 14 1.397 7.483 -0.845 1.00 0.00 H new ATOM 221 N PRO X 15 1.445 0.515 -3.623 1.00 0.00 N ATOM 222 CA PRO X 15 0.302 0.590 -4.580 1.00 0.00 C ATOM 223 C PRO X 15 -0.950 -0.055 -3.967 1.00 0.00 C ATOM 224 O PRO X 15 -2.052 0.309 -4.318 1.00 0.00 O ATOM 225 CB PRO X 15 0.803 -0.165 -5.811 1.00 0.00 C ATOM 226 CG PRO X 15 1.851 -1.092 -5.293 1.00 0.00 C ATOM 227 CD PRO X 15 2.482 -0.415 -4.108 1.00 0.00 C ATOM 0 HA PRO X 15 0.008 1.610 -4.828 1.00 0.00 H new ATOM 0 HB2 PRO X 15 -0.006 -0.713 -6.294 1.00 0.00 H new ATOM 0 HB3 PRO X 15 1.213 0.519 -6.554 1.00 0.00 H new ATOM 0 HG2 PRO X 15 1.413 -2.048 -5.005 1.00 0.00 H new ATOM 0 HG3 PRO X 15 2.596 -1.301 -6.061 1.00 0.00 H new ATOM 0 HD2 PRO X 15 2.760 -1.136 -3.340 1.00 0.00 H new ATOM 0 HD3 PRO X 15 3.391 0.116 -4.391 1.00 0.00 H new ATOM 235 N LEU X 16 -0.788 -0.990 -3.051 1.00 0.00 N ATOM 236 CA LEU X 16 -1.970 -1.645 -2.400 1.00 0.00 C ATOM 237 C LEU X 16 -2.729 -0.591 -1.592 1.00 0.00 C ATOM 238 O LEU X 16 -3.941 -0.539 -1.629 1.00 0.00 O ATOM 239 CB LEU X 16 -1.410 -2.746 -1.489 1.00 0.00 C ATOM 240 CG LEU X 16 -1.412 -4.093 -2.223 1.00 0.00 C ATOM 241 CD1 LEU X 16 -0.282 -4.129 -3.256 1.00 0.00 C ATOM 242 CD2 LEU X 16 -1.204 -5.225 -1.212 1.00 0.00 C ATOM 0 H LEU X 16 0.119 -1.327 -2.727 1.00 0.00 H new ATOM 0 HA LEU X 16 -2.662 -2.075 -3.124 1.00 0.00 H new ATOM 0 HB2 LEU X 16 -0.395 -2.493 -1.182 1.00 0.00 H new ATOM 0 HB3 LEU X 16 -2.010 -2.817 -0.582 1.00 0.00 H new ATOM 0 HG LEU X 16 -2.369 -4.219 -2.730 1.00 0.00 H new ATOM 0 HD11 LEU X 16 -0.291 -5.089 -3.772 1.00 0.00 H new ATOM 0 HD12 LEU X 16 -0.425 -3.327 -3.980 1.00 0.00 H new ATOM 0 HD13 LEU X 16 0.676 -3.997 -2.752 1.00 0.00 H new ATOM 0 HD21 LEU X 16 -1.205 -6.183 -1.733 1.00 0.00 H new ATOM 0 HD22 LEU X 16 -0.249 -5.089 -0.705 1.00 0.00 H new ATOM 0 HD23 LEU X 16 -2.010 -5.210 -0.478 1.00 0.00 H new ATOM 254 N LEU X 17 -2.017 0.257 -0.888 1.00 0.00 N ATOM 255 CA LEU X 17 -2.676 1.343 -0.091 1.00 0.00 C ATOM 256 C LEU X 17 -3.337 2.303 -1.085 1.00 0.00 C ATOM 257 O LEU X 17 -4.432 2.783 -0.866 1.00 0.00 O ATOM 258 CB LEU X 17 -1.556 2.042 0.702 1.00 0.00 C ATOM 259 CG LEU X 17 -2.031 2.433 2.111 1.00 0.00 C ATOM 260 CD1 LEU X 17 -3.252 3.356 2.032 1.00 0.00 C ATOM 261 CD2 LEU X 17 -2.392 1.176 2.912 1.00 0.00 C ATOM 0 H LEU X 17 -0.999 0.244 -0.831 1.00 0.00 H new ATOM 0 HA LEU X 17 -3.436 0.974 0.597 1.00 0.00 H new ATOM 0 HB2 LEU X 17 -0.693 1.380 0.777 1.00 0.00 H new ATOM 0 HB3 LEU X 17 -1.229 2.933 0.166 1.00 0.00 H new ATOM 0 HG LEU X 17 -1.220 2.962 2.611 1.00 0.00 H new ATOM 0 HD11 LEU X 17 -3.573 3.622 3.039 1.00 0.00 H new ATOM 0 HD12 LEU X 17 -2.989 4.261 1.485 1.00 0.00 H new ATOM 0 HD13 LEU X 17 -4.063 2.843 1.516 1.00 0.00 H new ATOM 0 HD21 LEU X 17 -2.727 1.463 3.909 1.00 0.00 H new ATOM 0 HD22 LEU X 17 -3.190 0.636 2.402 1.00 0.00 H new ATOM 0 HD23 LEU X 17 -1.515 0.533 2.995 1.00 0.00 H new ATOM 273 N LEU X 18 -2.671 2.550 -2.189 1.00 0.00 N ATOM 274 CA LEU X 18 -3.226 3.446 -3.253 1.00 0.00 C ATOM 275 C LEU X 18 -4.492 2.769 -3.800 1.00 0.00 C ATOM 276 O LEU X 18 -5.495 3.414 -4.045 1.00 0.00 O ATOM 277 CB LEU X 18 -2.126 3.537 -4.323 1.00 0.00 C ATOM 278 CG LEU X 18 -1.392 4.876 -4.206 1.00 0.00 C ATOM 279 CD1 LEU X 18 -0.510 4.882 -2.954 1.00 0.00 C ATOM 280 CD2 LEU X 18 -0.510 5.084 -5.439 1.00 0.00 C ATOM 0 H LEU X 18 -1.752 2.162 -2.400 1.00 0.00 H new ATOM 0 HA LEU X 18 -3.493 4.444 -2.905 1.00 0.00 H new ATOM 0 HB2 LEU X 18 -1.421 2.715 -4.203 1.00 0.00 H new ATOM 0 HB3 LEU X 18 -2.564 3.438 -5.316 1.00 0.00 H new ATOM 0 HG LEU X 18 -2.127 5.678 -4.135 1.00 0.00 H new ATOM 0 HD11 LEU X 18 0.008 5.838 -2.879 1.00 0.00 H new ATOM 0 HD12 LEU X 18 -1.131 4.735 -2.071 1.00 0.00 H new ATOM 0 HD13 LEU X 18 0.222 4.077 -3.021 1.00 0.00 H new ATOM 0 HD21 LEU X 18 0.013 6.037 -5.356 1.00 0.00 H new ATOM 0 HD22 LEU X 18 0.218 4.276 -5.506 1.00 0.00 H new ATOM 0 HD23 LEU X 18 -1.131 5.088 -6.334 1.00 0.00 H new ATOM 292 N LEU X 19 -4.439 1.461 -3.963 1.00 0.00 N ATOM 293 CA LEU X 19 -5.617 0.681 -4.460 1.00 0.00 C ATOM 294 C LEU X 19 -6.702 0.731 -3.378 1.00 0.00 C ATOM 295 O LEU X 19 -7.872 0.895 -3.664 1.00 0.00 O ATOM 296 CB LEU X 19 -5.101 -0.753 -4.672 1.00 0.00 C ATOM 297 CG LEU X 19 -5.176 -1.130 -6.155 1.00 0.00 C ATOM 298 CD1 LEU X 19 -4.192 -0.277 -6.961 1.00 0.00 C ATOM 299 CD2 LEU X 19 -4.813 -2.609 -6.316 1.00 0.00 C ATOM 0 H LEU X 19 -3.612 0.896 -3.768 1.00 0.00 H new ATOM 0 HA LEU X 19 -6.043 1.070 -5.385 1.00 0.00 H new ATOM 0 HB2 LEU X 19 -4.072 -0.832 -4.321 1.00 0.00 H new ATOM 0 HB3 LEU X 19 -5.694 -1.451 -4.082 1.00 0.00 H new ATOM 0 HG LEU X 19 -6.187 -0.953 -6.522 1.00 0.00 H new ATOM 0 HD11 LEU X 19 -4.251 -0.551 -8.014 1.00 0.00 H new ATOM 0 HD12 LEU X 19 -4.445 0.777 -6.845 1.00 0.00 H new ATOM 0 HD13 LEU X 19 -3.179 -0.449 -6.598 1.00 0.00 H new ATOM 0 HD21 LEU X 19 -4.865 -2.884 -7.370 1.00 0.00 H new ATOM 0 HD22 LEU X 19 -3.802 -2.778 -5.946 1.00 0.00 H new ATOM 0 HD23 LEU X 19 -5.514 -3.220 -5.747 1.00 0.00 H new ATOM 311 N LEU X 20 -6.288 0.605 -2.139 1.00 0.00 N ATOM 312 CA LEU X 20 -7.230 0.655 -0.974 1.00 0.00 C ATOM 313 C LEU X 20 -7.915 2.030 -0.938 1.00 0.00 C ATOM 314 O LEU X 20 -9.083 2.131 -0.614 1.00 0.00 O ATOM 315 CB LEU X 20 -6.352 0.456 0.272 1.00 0.00 C ATOM 316 CG LEU X 20 -6.518 -0.967 0.816 1.00 0.00 C ATOM 317 CD1 LEU X 20 -5.320 -1.317 1.700 1.00 0.00 C ATOM 318 CD2 LEU X 20 -7.804 -1.058 1.645 1.00 0.00 C ATOM 0 H LEU X 20 -5.311 0.466 -1.880 1.00 0.00 H new ATOM 0 HA LEU X 20 -8.011 -0.103 -1.033 1.00 0.00 H new ATOM 0 HB2 LEU X 20 -5.307 0.638 0.022 1.00 0.00 H new ATOM 0 HB3 LEU X 20 -6.627 1.180 1.039 1.00 0.00 H new ATOM 0 HG LEU X 20 -6.575 -1.666 -0.018 1.00 0.00 H new ATOM 0 HD11 LEU X 20 -5.437 -2.329 2.088 1.00 0.00 H new ATOM 0 HD12 LEU X 20 -4.404 -1.257 1.112 1.00 0.00 H new ATOM 0 HD13 LEU X 20 -5.264 -0.614 2.531 1.00 0.00 H new ATOM 0 HD21 LEU X 20 -7.918 -2.071 2.030 1.00 0.00 H new ATOM 0 HD22 LEU X 20 -7.750 -0.357 2.478 1.00 0.00 H new ATOM 0 HD23 LEU X 20 -8.660 -0.810 1.017 1.00 0.00 H new ATOM 330 N LEU X 21 -7.191 3.079 -1.277 1.00 0.00 N ATOM 331 CA LEU X 21 -7.771 4.464 -1.283 1.00 0.00 C ATOM 332 C LEU X 21 -8.991 4.531 -2.215 1.00 0.00 C ATOM 333 O LEU X 21 -9.960 5.206 -1.926 1.00 0.00 O ATOM 334 CB LEU X 21 -6.640 5.377 -1.773 1.00 0.00 C ATOM 335 CG LEU X 21 -6.967 6.840 -1.454 1.00 0.00 C ATOM 336 CD1 LEU X 21 -6.771 7.097 0.043 1.00 0.00 C ATOM 337 CD2 LEU X 21 -6.032 7.755 -2.249 1.00 0.00 C ATOM 0 H LEU X 21 -6.210 3.030 -1.553 1.00 0.00 H new ATOM 0 HA LEU X 21 -8.124 4.767 -0.297 1.00 0.00 H new ATOM 0 HB2 LEU X 21 -5.702 5.094 -1.296 1.00 0.00 H new ATOM 0 HB3 LEU X 21 -6.502 5.253 -2.847 1.00 0.00 H new ATOM 0 HG LEU X 21 -8.002 7.046 -1.726 1.00 0.00 H new ATOM 0 HD11 LEU X 21 -7.004 8.138 0.267 1.00 0.00 H new ATOM 0 HD12 LEU X 21 -7.433 6.446 0.614 1.00 0.00 H new ATOM 0 HD13 LEU X 21 -5.736 6.890 0.315 1.00 0.00 H new ATOM 0 HD21 LEU X 21 -6.263 8.796 -2.023 1.00 0.00 H new ATOM 0 HD22 LEU X 21 -4.998 7.545 -1.975 1.00 0.00 H new ATOM 0 HD23 LEU X 21 -6.168 7.576 -3.316 1.00 0.00 H new ATOM 349 N ALA X 22 -8.943 3.823 -3.319 1.00 0.00 N ATOM 350 CA ALA X 22 -10.096 3.816 -4.277 1.00 0.00 C ATOM 351 C ALA X 22 -11.025 2.616 -3.994 1.00 0.00 C ATOM 352 O ALA X 22 -11.812 2.226 -4.837 1.00 0.00 O ATOM 353 CB ALA X 22 -9.467 3.700 -5.669 1.00 0.00 C ATOM 0 H ALA X 22 -8.150 3.246 -3.599 1.00 0.00 H new ATOM 0 HA ALA X 22 -10.708 4.714 -4.186 1.00 0.00 H new ATOM 0 HB1 ALA X 22 -10.253 3.689 -6.424 1.00 0.00 H new ATOM 0 HB2 ALA X 22 -8.809 4.551 -5.843 1.00 0.00 H new ATOM 0 HB3 ALA X 22 -8.891 2.777 -5.732 1.00 0.00 H new ATOM 359 N LEU X 23 -10.934 2.035 -2.815 1.00 0.00 N ATOM 360 CA LEU X 23 -11.781 0.868 -2.433 1.00 0.00 C ATOM 361 C LEU X 23 -12.579 1.212 -1.161 1.00 0.00 C ATOM 362 O LEU X 23 -12.146 2.025 -0.363 1.00 0.00 O ATOM 363 CB LEU X 23 -10.781 -0.266 -2.148 1.00 0.00 C ATOM 364 CG LEU X 23 -10.743 -1.308 -3.281 1.00 0.00 C ATOM 365 CD1 LEU X 23 -11.991 -2.190 -3.233 1.00 0.00 C ATOM 366 CD2 LEU X 23 -10.661 -0.626 -4.652 1.00 0.00 C ATOM 0 H LEU X 23 -10.287 2.336 -2.086 1.00 0.00 H new ATOM 0 HA LEU X 23 -12.498 0.593 -3.206 1.00 0.00 H new ATOM 0 HB2 LEU X 23 -9.785 0.156 -2.012 1.00 0.00 H new ATOM 0 HB3 LEU X 23 -11.049 -0.758 -1.213 1.00 0.00 H new ATOM 0 HG LEU X 23 -9.854 -1.923 -3.138 1.00 0.00 H new ATOM 0 HD11 LEU X 23 -11.951 -2.922 -4.040 1.00 0.00 H new ATOM 0 HD12 LEU X 23 -12.034 -2.708 -2.275 1.00 0.00 H new ATOM 0 HD13 LEU X 23 -12.880 -1.570 -3.350 1.00 0.00 H new ATOM 0 HD21 LEU X 23 -10.635 -1.384 -5.435 1.00 0.00 H new ATOM 0 HD22 LEU X 23 -11.533 0.012 -4.794 1.00 0.00 H new ATOM 0 HD23 LEU X 23 -9.756 -0.021 -4.704 1.00 0.00 H new ATOM 378 N PRO X 24 -13.719 0.581 -1.015 1.00 0.00 N ATOM 379 CA PRO X 24 -14.595 0.811 0.161 1.00 0.00 C ATOM 380 C PRO X 24 -14.174 -0.097 1.334 1.00 0.00 C ATOM 381 O PRO X 24 -14.188 -1.308 1.206 1.00 0.00 O ATOM 382 CB PRO X 24 -15.981 0.462 -0.381 1.00 0.00 C ATOM 383 CG PRO X 24 -15.754 -0.479 -1.525 1.00 0.00 C ATOM 384 CD PRO X 24 -14.303 -0.405 -1.925 1.00 0.00 C ATOM 0 HA PRO X 24 -14.550 1.823 0.563 1.00 0.00 H new ATOM 0 HB2 PRO X 24 -16.595 -0.003 0.390 1.00 0.00 H new ATOM 0 HB3 PRO X 24 -16.507 1.358 -0.711 1.00 0.00 H new ATOM 0 HG2 PRO X 24 -16.016 -1.497 -1.236 1.00 0.00 H new ATOM 0 HG3 PRO X 24 -16.393 -0.213 -2.367 1.00 0.00 H new ATOM 0 HD2 PRO X 24 -13.814 -1.374 -1.826 1.00 0.00 H new ATOM 0 HD3 PRO X 24 -14.194 -0.098 -2.965 1.00 0.00 H new ATOM 392 N PRO X 25 -13.807 0.519 2.442 1.00 0.00 N ATOM 393 CA PRO X 25 -13.370 -0.251 3.646 1.00 0.00 C ATOM 394 C PRO X 25 -14.555 -0.953 4.336 1.00 0.00 C ATOM 395 O PRO X 25 -15.664 -0.961 3.830 1.00 0.00 O ATOM 396 CB PRO X 25 -12.754 0.821 4.549 1.00 0.00 C ATOM 397 CG PRO X 25 -13.403 2.099 4.139 1.00 0.00 C ATOM 398 CD PRO X 25 -13.758 1.972 2.684 1.00 0.00 C ATOM 0 HA PRO X 25 -12.674 -1.053 3.401 1.00 0.00 H new ATOM 0 HB2 PRO X 25 -12.941 0.604 5.601 1.00 0.00 H new ATOM 0 HB3 PRO X 25 -11.673 0.870 4.421 1.00 0.00 H new ATOM 0 HG2 PRO X 25 -14.295 2.287 4.737 1.00 0.00 H new ATOM 0 HG3 PRO X 25 -12.729 2.941 4.298 1.00 0.00 H new ATOM 0 HD2 PRO X 25 -14.717 2.443 2.467 1.00 0.00 H new ATOM 0 HD3 PRO X 25 -13.014 2.455 2.050 1.00 0.00 H new ATOM 406 N ARG X 26 -14.305 -1.544 5.493 1.00 0.00 N ATOM 407 CA ARG X 26 -15.362 -2.273 6.281 1.00 0.00 C ATOM 408 C ARG X 26 -15.766 -3.590 5.590 1.00 0.00 C ATOM 409 O ARG X 26 -16.867 -4.079 5.773 1.00 0.00 O ATOM 410 CB ARG X 26 -16.561 -1.316 6.408 1.00 0.00 C ATOM 411 CG ARG X 26 -17.018 -1.243 7.868 1.00 0.00 C ATOM 412 CD ARG X 26 -18.261 -0.349 7.981 1.00 0.00 C ATOM 413 NE ARG X 26 -17.797 1.042 7.678 1.00 0.00 N ATOM 414 CZ ARG X 26 -18.672 1.991 7.470 1.00 0.00 C ATOM 415 NH1 ARG X 26 -19.167 2.167 6.271 1.00 0.00 N ATOM 416 NH2 ARG X 26 -19.046 2.760 8.461 1.00 0.00 N ATOM 0 H ARG X 26 -13.385 -1.549 5.933 1.00 0.00 H new ATOM 0 HA ARG X 26 -14.986 -2.551 7.266 1.00 0.00 H new ATOM 0 HB2 ARG X 26 -16.284 -0.323 6.055 1.00 0.00 H new ATOM 0 HB3 ARG X 26 -17.381 -1.661 5.778 1.00 0.00 H new ATOM 0 HG2 ARG X 26 -17.243 -2.243 8.238 1.00 0.00 H new ATOM 0 HG3 ARG X 26 -16.216 -0.846 8.490 1.00 0.00 H new ATOM 0 HD2 ARG X 26 -19.034 -0.664 7.280 1.00 0.00 H new ATOM 0 HD3 ARG X 26 -18.694 -0.407 8.980 1.00 0.00 H new ATOM 0 HE ARG X 26 -16.799 1.249 7.634 1.00 0.00 H new ATOM 0 HH11 ARG X 26 -18.870 1.565 5.503 1.00 0.00 H new ATOM 0 HH12 ARG X 26 -19.850 2.906 6.105 1.00 0.00 H new ATOM 0 HH21 ARG X 26 -18.655 2.618 9.392 1.00 0.00 H new ATOM 0 HH22 ARG X 26 -19.728 3.501 8.302 1.00 0.00 H new ATOM 430 N ALA X 27 -14.882 -4.167 4.806 1.00 0.00 N ATOM 431 CA ALA X 27 -15.191 -5.451 4.103 1.00 0.00 C ATOM 432 C ALA X 27 -13.946 -6.351 4.127 1.00 0.00 C ATOM 433 O ALA X 27 -13.360 -6.643 3.099 1.00 0.00 O ATOM 434 CB ALA X 27 -15.567 -5.045 2.675 1.00 0.00 C ATOM 0 H ALA X 27 -13.950 -3.796 4.623 1.00 0.00 H new ATOM 0 HA ALA X 27 -15.999 -6.014 4.571 1.00 0.00 H new ATOM 0 HB1 ALA X 27 -15.808 -5.936 2.095 1.00 0.00 H new ATOM 0 HB2 ALA X 27 -16.433 -4.384 2.701 1.00 0.00 H new ATOM 0 HB3 ALA X 27 -14.728 -4.526 2.211 1.00 0.00 H new ATOM 440 N TYR X 28 -13.547 -6.781 5.308 1.00 0.00 N ATOM 441 CA TYR X 28 -12.343 -7.662 5.475 1.00 0.00 C ATOM 442 C TYR X 28 -11.100 -6.966 4.896 1.00 0.00 C ATOM 443 O TYR X 28 -10.608 -7.323 3.839 1.00 0.00 O ATOM 444 CB TYR X 28 -12.658 -8.977 4.744 1.00 0.00 C ATOM 445 CG TYR X 28 -13.662 -9.777 5.544 1.00 0.00 C ATOM 446 CD1 TYR X 28 -13.225 -10.659 6.539 1.00 0.00 C ATOM 447 CD2 TYR X 28 -15.032 -9.632 5.290 1.00 0.00 C ATOM 448 CE1 TYR X 28 -14.156 -11.397 7.279 1.00 0.00 C ATOM 449 CE2 TYR X 28 -15.962 -10.369 6.030 1.00 0.00 C ATOM 450 CZ TYR X 28 -15.524 -11.252 7.024 1.00 0.00 C ATOM 451 OH TYR X 28 -16.442 -11.977 7.754 1.00 0.00 O ATOM 0 H TYR X 28 -14.019 -6.551 6.182 1.00 0.00 H new ATOM 0 HA TYR X 28 -12.127 -7.862 6.524 1.00 0.00 H new ATOM 0 HB2 TYR X 28 -13.055 -8.766 3.751 1.00 0.00 H new ATOM 0 HB3 TYR X 28 -11.745 -9.555 4.606 1.00 0.00 H new ATOM 0 HD1 TYR X 28 -12.169 -10.770 6.736 1.00 0.00 H new ATOM 0 HD2 TYR X 28 -15.370 -8.951 4.523 1.00 0.00 H new ATOM 0 HE1 TYR X 28 -13.819 -12.078 8.046 1.00 0.00 H new ATOM 0 HE2 TYR X 28 -17.018 -10.257 5.835 1.00 0.00 H new ATOM 0 HH TYR X 28 -17.348 -11.757 7.451 1.00 0.00 H new ATOM 461 N ALA X 29 -10.606 -5.967 5.601 1.00 0.00 N ATOM 462 CA ALA X 29 -9.397 -5.188 5.159 1.00 0.00 C ATOM 463 C ALA X 29 -9.659 -4.447 3.828 1.00 0.00 C ATOM 464 O ALA X 29 -10.810 -4.132 3.553 1.00 0.00 O ATOM 465 CB ALA X 29 -8.263 -6.218 5.034 1.00 0.00 C ATOM 466 OXT ALA X 29 -8.707 -4.194 3.105 1.00 0.00 O ATOM 0 H ALA X 29 -11.002 -5.652 6.487 1.00 0.00 H new ATOM 0 HA ALA X 29 -9.138 -4.407 5.874 1.00 0.00 H new ATOM 0 HB1 ALA X 29 -7.350 -5.716 4.714 1.00 0.00 H new ATOM 0 HB2 ALA X 29 -8.096 -6.695 6.000 1.00 0.00 H new ATOM 0 HB3 ALA X 29 -8.538 -6.974 4.299 1.00 0.00 H new TER 472 ALA X 29