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 24.127 2.206 8.469 1.00 0.00 N ATOM 2 CA ARG X 1 23.633 1.712 7.143 1.00 0.00 C ATOM 3 C ARG X 1 22.795 0.438 7.336 1.00 0.00 C ATOM 4 O ARG X 1 23.300 -0.574 7.787 1.00 0.00 O ATOM 5 CB ARG X 1 24.892 1.413 6.311 1.00 0.00 C ATOM 6 CG ARG X 1 25.467 2.713 5.732 1.00 0.00 C ATOM 7 CD ARG X 1 26.964 2.815 6.055 1.00 0.00 C ATOM 8 NE ARG X 1 27.671 2.398 4.808 1.00 0.00 N ATOM 9 CZ ARG X 1 28.312 3.283 4.087 1.00 0.00 C ATOM 10 NH1 ARG X 1 27.663 3.984 3.191 1.00 0.00 N ATOM 11 NH2 ARG X 1 29.596 3.460 4.266 1.00 0.00 N ATOM 0 H1 ARG X 1 24.693 3.068 8.330 1.00 0.00 H new ATOM 0 H2 ARG X 1 23.316 2.420 9.084 1.00 0.00 H new ATOM 0 H3 ARG X 1 24.716 1.474 8.915 1.00 0.00 H new ATOM 0 HA ARG X 1 22.996 2.445 6.647 1.00 0.00 H new ATOM 0 HB2 ARG X 1 25.640 0.922 6.934 1.00 0.00 H new ATOM 0 HB3 ARG X 1 24.647 0.724 5.503 1.00 0.00 H new ATOM 0 HG2 ARG X 1 25.317 2.738 4.653 1.00 0.00 H new ATOM 0 HG3 ARG X 1 24.938 3.571 6.147 1.00 0.00 H new ATOM 0 HD2 ARG X 1 27.236 3.832 6.339 1.00 0.00 H new ATOM 0 HD3 ARG X 1 27.230 2.169 6.892 1.00 0.00 H new ATOM 0 HE ARG X 1 27.655 1.421 4.517 1.00 0.00 H new ATOM 0 HH11 ARG X 1 26.662 3.839 3.057 1.00 0.00 H new ATOM 0 HH12 ARG X 1 28.158 4.675 2.627 1.00 0.00 H new ATOM 0 HH21 ARG X 1 30.094 2.909 4.965 1.00 0.00 H new ATOM 0 HH22 ARG X 1 30.099 4.149 3.706 1.00 0.00 H new ATOM 27 N LEU X 2 21.522 0.483 7.002 1.00 0.00 N ATOM 28 CA LEU X 2 20.644 -0.723 7.166 1.00 0.00 C ATOM 29 C LEU X 2 19.450 -0.666 6.199 1.00 0.00 C ATOM 30 O LEU X 2 18.767 0.339 6.104 1.00 0.00 O ATOM 31 CB LEU X 2 20.158 -0.679 8.626 1.00 0.00 C ATOM 32 CG LEU X 2 19.954 -2.095 9.195 1.00 0.00 C ATOM 33 CD1 LEU X 2 18.831 -2.825 8.447 1.00 0.00 C ATOM 34 CD2 LEU X 2 21.252 -2.905 9.081 1.00 0.00 C ATOM 0 H LEU X 2 21.054 1.306 6.622 1.00 0.00 H new ATOM 0 HA LEU X 2 21.182 -1.645 6.943 1.00 0.00 H new ATOM 0 HB2 LEU X 2 20.884 -0.141 9.236 1.00 0.00 H new ATOM 0 HB3 LEU X 2 19.221 -0.125 8.682 1.00 0.00 H new ATOM 0 HG LEU X 2 19.676 -2.000 10.245 1.00 0.00 H new ATOM 0 HD11 LEU X 2 18.704 -3.823 8.866 1.00 0.00 H new ATOM 0 HD12 LEU X 2 17.901 -2.267 8.552 1.00 0.00 H new ATOM 0 HD13 LEU X 2 19.089 -2.904 7.391 1.00 0.00 H new ATOM 0 HD21 LEU X 2 21.094 -3.904 9.487 1.00 0.00 H new ATOM 0 HD22 LEU X 2 21.543 -2.981 8.033 1.00 0.00 H new ATOM 0 HD23 LEU X 2 22.043 -2.406 9.642 1.00 0.00 H new ATOM 46 N VAL X 3 19.198 -1.746 5.493 1.00 0.00 N ATOM 47 CA VAL X 3 18.049 -1.787 4.531 1.00 0.00 C ATOM 48 C VAL X 3 17.147 -2.995 4.845 1.00 0.00 C ATOM 49 O VAL X 3 17.610 -4.122 4.841 1.00 0.00 O ATOM 50 CB VAL X 3 18.642 -1.890 3.111 1.00 0.00 C ATOM 51 CG1 VAL X 3 19.238 -0.542 2.697 1.00 0.00 C ATOM 52 CG2 VAL X 3 19.739 -2.962 3.029 1.00 0.00 C ATOM 0 H VAL X 3 19.744 -2.606 5.543 1.00 0.00 H new ATOM 0 HA VAL X 3 17.434 -0.891 4.613 1.00 0.00 H new ATOM 0 HB VAL X 3 17.832 -2.171 2.438 1.00 0.00 H new ATOM 0 HG11 VAL X 3 19.655 -0.622 1.693 1.00 0.00 H new ATOM 0 HG12 VAL X 3 18.458 0.219 2.706 1.00 0.00 H new ATOM 0 HG13 VAL X 3 20.026 -0.262 3.396 1.00 0.00 H new ATOM 0 HG21 VAL X 3 20.132 -3.004 2.013 1.00 0.00 H new ATOM 0 HG22 VAL X 3 20.545 -2.712 3.719 1.00 0.00 H new ATOM 0 HG23 VAL X 3 19.320 -3.932 3.296 1.00 0.00 H new ATOM 62 N PRO X 4 15.884 -2.727 5.111 1.00 0.00 N ATOM 63 CA PRO X 4 14.921 -3.819 5.430 1.00 0.00 C ATOM 64 C PRO X 4 14.535 -4.574 4.147 1.00 0.00 C ATOM 65 O PRO X 4 13.550 -4.258 3.499 1.00 0.00 O ATOM 66 CB PRO X 4 13.729 -3.079 6.038 1.00 0.00 C ATOM 67 CG PRO X 4 13.796 -1.695 5.478 1.00 0.00 C ATOM 68 CD PRO X 4 15.234 -1.406 5.141 1.00 0.00 C ATOM 0 HA PRO X 4 15.321 -4.574 6.107 1.00 0.00 H new ATOM 0 HB2 PRO X 4 12.789 -3.564 5.775 1.00 0.00 H new ATOM 0 HB3 PRO X 4 13.788 -3.066 7.126 1.00 0.00 H new ATOM 0 HG2 PRO X 4 13.171 -1.612 4.589 1.00 0.00 H new ATOM 0 HG3 PRO X 4 13.420 -0.971 6.201 1.00 0.00 H new ATOM 0 HD2 PRO X 4 15.321 -0.900 4.180 1.00 0.00 H new ATOM 0 HD3 PRO X 4 15.692 -0.756 5.886 1.00 0.00 H new ATOM 76 N GLY X 5 15.316 -5.565 3.775 1.00 0.00 N ATOM 77 CA GLY X 5 15.026 -6.352 2.535 1.00 0.00 C ATOM 78 C GLY X 5 15.187 -5.463 1.299 1.00 0.00 C ATOM 79 O GLY X 5 14.466 -5.616 0.334 1.00 0.00 O ATOM 0 H GLY X 5 16.148 -5.862 4.284 1.00 0.00 H new ATOM 0 HA2 GLY X 5 15.702 -7.205 2.470 1.00 0.00 H new ATOM 0 HA3 GLY X 5 14.012 -6.751 2.576 1.00 0.00 H new ATOM 83 N ALA X 6 16.120 -4.537 1.333 1.00 0.00 N ATOM 84 CA ALA X 6 16.357 -3.604 0.181 1.00 0.00 C ATOM 85 C ALA X 6 15.038 -2.924 -0.240 1.00 0.00 C ATOM 86 O ALA X 6 14.762 -2.768 -1.416 1.00 0.00 O ATOM 87 CB ALA X 6 16.932 -4.473 -0.945 1.00 0.00 C ATOM 0 H ALA X 6 16.740 -4.386 2.129 1.00 0.00 H new ATOM 0 HA ALA X 6 17.045 -2.799 0.439 1.00 0.00 H new ATOM 0 HB1 ALA X 6 17.129 -3.852 -1.819 1.00 0.00 H new ATOM 0 HB2 ALA X 6 17.861 -4.934 -0.611 1.00 0.00 H new ATOM 0 HB3 ALA X 6 16.215 -5.251 -1.206 1.00 0.00 H new ATOM 93 N ALA X 7 14.228 -2.526 0.725 1.00 0.00 N ATOM 94 CA ALA X 7 12.911 -1.854 0.445 1.00 0.00 C ATOM 95 C ALA X 7 11.963 -2.767 -0.360 1.00 0.00 C ATOM 96 O ALA X 7 11.284 -2.315 -1.262 1.00 0.00 O ATOM 97 CB ALA X 7 13.246 -0.571 -0.328 1.00 0.00 C ATOM 0 H ALA X 7 14.433 -2.643 1.717 1.00 0.00 H new ATOM 0 HA ALA X 7 12.382 -1.631 1.372 1.00 0.00 H new ATOM 0 HB1 ALA X 7 12.325 -0.036 -0.562 1.00 0.00 H new ATOM 0 HB2 ALA X 7 13.890 0.063 0.281 1.00 0.00 H new ATOM 0 HB3 ALA X 7 13.761 -0.828 -1.254 1.00 0.00 H new ATOM 103 N TYR X 8 11.904 -4.040 -0.039 1.00 0.00 N ATOM 104 CA TYR X 8 10.988 -4.970 -0.784 1.00 0.00 C ATOM 105 C TYR X 8 9.653 -5.086 -0.040 1.00 0.00 C ATOM 106 O TYR X 8 8.597 -5.090 -0.646 1.00 0.00 O ATOM 107 CB TYR X 8 11.709 -6.323 -0.857 1.00 0.00 C ATOM 108 CG TYR X 8 12.255 -6.536 -2.251 1.00 0.00 C ATOM 109 CD1 TYR X 8 13.425 -5.879 -2.658 1.00 0.00 C ATOM 110 CD2 TYR X 8 11.591 -7.392 -3.138 1.00 0.00 C ATOM 111 CE1 TYR X 8 13.928 -6.080 -3.949 1.00 0.00 C ATOM 112 CE2 TYR X 8 12.095 -7.592 -4.429 1.00 0.00 C ATOM 113 CZ TYR X 8 13.263 -6.936 -4.835 1.00 0.00 C ATOM 114 OH TYR X 8 13.759 -7.133 -6.107 1.00 0.00 O ATOM 0 H TYR X 8 12.449 -4.476 0.705 1.00 0.00 H new ATOM 0 HA TYR X 8 10.764 -4.606 -1.787 1.00 0.00 H new ATOM 0 HB2 TYR X 8 12.520 -6.353 -0.130 1.00 0.00 H new ATOM 0 HB3 TYR X 8 11.020 -7.127 -0.599 1.00 0.00 H new ATOM 0 HD1 TYR X 8 13.938 -5.218 -1.975 1.00 0.00 H new ATOM 0 HD2 TYR X 8 10.689 -7.898 -2.826 1.00 0.00 H new ATOM 0 HE1 TYR X 8 14.830 -5.574 -4.262 1.00 0.00 H new ATOM 0 HE2 TYR X 8 11.582 -8.253 -5.112 1.00 0.00 H new ATOM 0 HH TYR X 8 13.179 -7.757 -6.591 1.00 0.00 H new ATOM 124 N ALA X 9 9.701 -5.162 1.269 1.00 0.00 N ATOM 125 CA ALA X 9 8.444 -5.262 2.084 1.00 0.00 C ATOM 126 C ALA X 9 7.864 -3.859 2.369 1.00 0.00 C ATOM 127 O ALA X 9 6.984 -3.708 3.194 1.00 0.00 O ATOM 128 CB ALA X 9 8.852 -5.958 3.387 1.00 0.00 C ATOM 0 H ALA X 9 10.563 -5.159 1.814 1.00 0.00 H new ATOM 0 HA ALA X 9 7.667 -5.818 1.559 1.00 0.00 H new ATOM 0 HB1 ALA X 9 7.979 -6.064 4.032 1.00 0.00 H new ATOM 0 HB2 ALA X 9 9.258 -6.944 3.161 1.00 0.00 H new ATOM 0 HB3 ALA X 9 9.609 -5.362 3.896 1.00 0.00 H new ATOM 134 N LEU X 10 8.347 -2.839 1.692 1.00 0.00 N ATOM 135 CA LEU X 10 7.844 -1.445 1.894 1.00 0.00 C ATOM 136 C LEU X 10 7.249 -0.941 0.572 1.00 0.00 C ATOM 137 O LEU X 10 6.130 -0.474 0.525 1.00 0.00 O ATOM 138 CB LEU X 10 9.089 -0.629 2.274 1.00 0.00 C ATOM 139 CG LEU X 10 8.733 0.484 3.269 1.00 0.00 C ATOM 140 CD1 LEU X 10 10.007 1.235 3.662 1.00 0.00 C ATOM 141 CD2 LEU X 10 7.750 1.474 2.631 1.00 0.00 C ATOM 0 H LEU X 10 9.085 -2.921 0.993 1.00 0.00 H new ATOM 0 HA LEU X 10 7.070 -1.371 2.658 1.00 0.00 H new ATOM 0 HB2 LEU X 10 9.840 -1.287 2.712 1.00 0.00 H new ATOM 0 HB3 LEU X 10 9.530 -0.193 1.378 1.00 0.00 H new ATOM 0 HG LEU X 10 8.271 0.036 4.149 1.00 0.00 H new ATOM 0 HD11 LEU X 10 9.759 2.027 4.369 1.00 0.00 H new ATOM 0 HD12 LEU X 10 10.710 0.542 4.125 1.00 0.00 H new ATOM 0 HD13 LEU X 10 10.461 1.672 2.772 1.00 0.00 H new ATOM 0 HD21 LEU X 10 7.506 2.258 3.348 1.00 0.00 H new ATOM 0 HD22 LEU X 10 8.205 1.920 1.747 1.00 0.00 H new ATOM 0 HD23 LEU X 10 6.839 0.949 2.344 1.00 0.00 H new ATOM 153 N TYR X 11 8.010 -1.046 -0.495 1.00 0.00 N ATOM 154 CA TYR X 11 7.546 -0.593 -1.851 1.00 0.00 C ATOM 155 C TYR X 11 6.256 -1.306 -2.296 1.00 0.00 C ATOM 156 O TYR X 11 5.495 -0.768 -3.079 1.00 0.00 O ATOM 157 CB TYR X 11 8.709 -0.919 -2.798 1.00 0.00 C ATOM 158 CG TYR X 11 9.503 0.338 -3.074 1.00 0.00 C ATOM 159 CD1 TYR X 11 9.068 1.246 -4.047 1.00 0.00 C ATOM 160 CD2 TYR X 11 10.674 0.597 -2.352 1.00 0.00 C ATOM 161 CE1 TYR X 11 9.806 2.410 -4.297 1.00 0.00 C ATOM 162 CE2 TYR X 11 11.410 1.760 -2.600 1.00 0.00 C ATOM 163 CZ TYR X 11 10.976 2.667 -3.573 1.00 0.00 C ATOM 164 OH TYR X 11 11.702 3.815 -3.818 1.00 0.00 O ATOM 0 H TYR X 11 8.953 -1.435 -0.483 1.00 0.00 H new ATOM 0 HA TYR X 11 7.298 0.468 -1.847 1.00 0.00 H new ATOM 0 HB2 TYR X 11 9.353 -1.678 -2.353 1.00 0.00 H new ATOM 0 HB3 TYR X 11 8.327 -1.333 -3.731 1.00 0.00 H new ATOM 0 HD1 TYR X 11 8.164 1.049 -4.604 1.00 0.00 H new ATOM 0 HD2 TYR X 11 11.010 -0.103 -1.601 1.00 0.00 H new ATOM 0 HE1 TYR X 11 9.472 3.110 -5.049 1.00 0.00 H new ATOM 0 HE2 TYR X 11 12.313 1.958 -2.041 1.00 0.00 H new ATOM 0 HH TYR X 11 12.484 3.839 -3.228 1.00 0.00 H new ATOM 174 N GLY X 12 6.011 -2.495 -1.808 1.00 0.00 N ATOM 175 CA GLY X 12 4.777 -3.251 -2.191 1.00 0.00 C ATOM 176 C GLY X 12 3.673 -3.038 -1.145 1.00 0.00 C ATOM 177 O GLY X 12 2.506 -2.984 -1.483 1.00 0.00 O ATOM 0 H GLY X 12 6.621 -2.982 -1.151 1.00 0.00 H new ATOM 0 HA2 GLY X 12 4.429 -2.920 -3.169 1.00 0.00 H new ATOM 0 HA3 GLY X 12 5.005 -4.313 -2.277 1.00 0.00 H new ATOM 181 N VAL X 13 4.032 -2.916 0.114 1.00 0.00 N ATOM 182 CA VAL X 13 3.006 -2.707 1.191 1.00 0.00 C ATOM 183 C VAL X 13 2.513 -1.251 1.210 1.00 0.00 C ATOM 184 O VAL X 13 1.371 -0.997 1.545 1.00 0.00 O ATOM 185 CB VAL X 13 3.694 -3.092 2.511 1.00 0.00 C ATOM 186 CG1 VAL X 13 2.729 -2.899 3.685 1.00 0.00 C ATOM 187 CG2 VAL X 13 4.123 -4.563 2.459 1.00 0.00 C ATOM 0 H VAL X 13 4.997 -2.952 0.444 1.00 0.00 H new ATOM 0 HA VAL X 13 2.119 -3.318 1.022 1.00 0.00 H new ATOM 0 HB VAL X 13 4.567 -2.454 2.649 1.00 0.00 H new ATOM 0 HG11 VAL X 13 3.227 -3.175 4.615 1.00 0.00 H new ATOM 0 HG12 VAL X 13 2.421 -1.855 3.735 1.00 0.00 H new ATOM 0 HG13 VAL X 13 1.852 -3.530 3.542 1.00 0.00 H new ATOM 0 HG21 VAL X 13 4.610 -4.833 3.396 1.00 0.00 H new ATOM 0 HG22 VAL X 13 3.246 -5.193 2.312 1.00 0.00 H new ATOM 0 HG23 VAL X 13 4.818 -4.710 1.633 1.00 0.00 H new ATOM 197 N TRP X 14 3.354 -0.308 0.853 1.00 0.00 N ATOM 198 CA TRP X 14 2.938 1.136 0.841 1.00 0.00 C ATOM 199 C TRP X 14 1.708 1.335 -0.069 1.00 0.00 C ATOM 200 O TRP X 14 0.709 1.865 0.383 1.00 0.00 O ATOM 201 CB TRP X 14 4.155 1.930 0.330 1.00 0.00 C ATOM 202 CG TRP X 14 3.867 3.404 0.295 1.00 0.00 C ATOM 203 CD1 TRP X 14 4.409 4.263 -0.598 1.00 0.00 C ATOM 204 CD2 TRP X 14 2.996 4.209 1.155 1.00 0.00 C ATOM 205 NE1 TRP X 14 3.931 5.537 -0.347 1.00 0.00 N ATOM 206 CE2 TRP X 14 3.059 5.556 0.721 1.00 0.00 C ATOM 207 CE3 TRP X 14 2.167 3.911 2.253 1.00 0.00 C ATOM 208 CZ2 TRP X 14 2.329 6.566 1.353 1.00 0.00 C ATOM 209 CZ3 TRP X 14 1.433 4.921 2.889 1.00 0.00 C ATOM 210 CH2 TRP X 14 1.512 6.246 2.442 1.00 0.00 C ATOM 0 H TRP X 14 4.318 -0.476 0.567 1.00 0.00 H new ATOM 0 HA TRP X 14 2.645 1.480 1.833 1.00 0.00 H new ATOM 0 HB2 TRP X 14 5.013 1.740 0.975 1.00 0.00 H new ATOM 0 HB3 TRP X 14 4.424 1.586 -0.669 1.00 0.00 H new ATOM 0 HD1 TRP X 14 5.103 3.997 -1.381 1.00 0.00 H new ATOM 0 HE1 TRP X 14 4.192 6.362 -0.887 1.00 0.00 H new ATOM 0 HE3 TRP X 14 2.096 2.894 2.609 1.00 0.00 H new ATOM 0 HZ2 TRP X 14 2.395 7.586 1.003 1.00 0.00 H new ATOM 0 HZ3 TRP X 14 0.802 4.676 3.730 1.00 0.00 H new ATOM 0 HH2 TRP X 14 0.943 7.019 2.937 1.00 0.00 H new ATOM 221 N PRO X 15 1.800 0.901 -1.314 1.00 0.00 N ATOM 222 CA PRO X 15 0.652 1.044 -2.254 1.00 0.00 C ATOM 223 C PRO X 15 -0.512 0.135 -1.826 1.00 0.00 C ATOM 224 O PRO X 15 -1.647 0.421 -2.144 1.00 0.00 O ATOM 225 CB PRO X 15 1.232 0.647 -3.611 1.00 0.00 C ATOM 226 CG PRO X 15 2.389 -0.235 -3.285 1.00 0.00 C ATOM 227 CD PRO X 15 2.943 0.246 -1.971 1.00 0.00 C ATOM 0 HA PRO X 15 0.235 2.051 -2.276 1.00 0.00 H new ATOM 0 HB2 PRO X 15 0.494 0.124 -4.219 1.00 0.00 H new ATOM 0 HB3 PRO X 15 1.549 1.523 -4.178 1.00 0.00 H new ATOM 0 HG2 PRO X 15 2.074 -1.276 -3.214 1.00 0.00 H new ATOM 0 HG3 PRO X 15 3.147 -0.184 -4.067 1.00 0.00 H new ATOM 0 HD2 PRO X 15 3.325 -0.582 -1.373 1.00 0.00 H new ATOM 0 HD3 PRO X 15 3.770 0.941 -2.118 1.00 0.00 H new ATOM 235 N LEU X 16 -0.249 -0.939 -1.102 1.00 0.00 N ATOM 236 CA LEU X 16 -1.356 -1.844 -0.648 1.00 0.00 C ATOM 237 C LEU X 16 -2.271 -1.068 0.300 1.00 0.00 C ATOM 238 O LEU X 16 -3.478 -1.136 0.191 1.00 0.00 O ATOM 239 CB LEU X 16 -0.692 -3.023 0.080 1.00 0.00 C ATOM 240 CG LEU X 16 -0.433 -4.182 -0.888 1.00 0.00 C ATOM 241 CD1 LEU X 16 0.406 -5.256 -0.187 1.00 0.00 C ATOM 242 CD2 LEU X 16 -1.765 -4.797 -1.329 1.00 0.00 C ATOM 0 H LEU X 16 0.686 -1.223 -0.809 1.00 0.00 H new ATOM 0 HA LEU X 16 -1.958 -2.206 -1.481 1.00 0.00 H new ATOM 0 HB2 LEU X 16 0.248 -2.698 0.526 1.00 0.00 H new ATOM 0 HB3 LEU X 16 -1.332 -3.360 0.895 1.00 0.00 H new ATOM 0 HG LEU X 16 0.102 -3.806 -1.760 1.00 0.00 H new ATOM 0 HD11 LEU X 16 0.590 -6.081 -0.876 1.00 0.00 H new ATOM 0 HD12 LEU X 16 1.357 -4.827 0.128 1.00 0.00 H new ATOM 0 HD13 LEU X 16 -0.132 -5.626 0.686 1.00 0.00 H new ATOM 0 HD21 LEU X 16 -1.575 -5.621 -2.017 1.00 0.00 H new ATOM 0 HD22 LEU X 16 -2.300 -5.170 -0.456 1.00 0.00 H new ATOM 0 HD23 LEU X 16 -2.368 -4.039 -1.828 1.00 0.00 H new ATOM 254 N LEU X 17 -1.693 -0.322 1.209 1.00 0.00 N ATOM 255 CA LEU X 17 -2.510 0.494 2.165 1.00 0.00 C ATOM 256 C LEU X 17 -3.223 1.585 1.364 1.00 0.00 C ATOM 257 O LEU X 17 -4.365 1.907 1.623 1.00 0.00 O ATOM 258 CB LEU X 17 -1.528 1.102 3.180 1.00 0.00 C ATOM 259 CG LEU X 17 -1.439 0.235 4.445 1.00 0.00 C ATOM 260 CD1 LEU X 17 -2.825 0.069 5.080 1.00 0.00 C ATOM 261 CD2 LEU X 17 -0.867 -1.142 4.093 1.00 0.00 C ATOM 0 H LEU X 17 -0.684 -0.242 1.332 1.00 0.00 H new ATOM 0 HA LEU X 17 -3.261 -0.097 2.690 1.00 0.00 H new ATOM 0 HB2 LEU X 17 -0.541 1.193 2.727 1.00 0.00 H new ATOM 0 HB3 LEU X 17 -1.851 2.108 3.446 1.00 0.00 H new ATOM 0 HG LEU X 17 -0.781 0.730 5.160 1.00 0.00 H new ATOM 0 HD11 LEU X 17 -2.744 -0.548 5.975 1.00 0.00 H new ATOM 0 HD12 LEU X 17 -3.222 1.048 5.349 1.00 0.00 H new ATOM 0 HD13 LEU X 17 -3.496 -0.411 4.368 1.00 0.00 H new ATOM 0 HD21 LEU X 17 -0.806 -1.752 4.994 1.00 0.00 H new ATOM 0 HD22 LEU X 17 -1.516 -1.631 3.367 1.00 0.00 H new ATOM 0 HD23 LEU X 17 0.129 -1.024 3.667 1.00 0.00 H new ATOM 273 N LEU X 18 -2.546 2.125 0.378 1.00 0.00 N ATOM 274 CA LEU X 18 -3.155 3.181 -0.492 1.00 0.00 C ATOM 275 C LEU X 18 -4.332 2.537 -1.237 1.00 0.00 C ATOM 276 O LEU X 18 -5.385 3.130 -1.380 1.00 0.00 O ATOM 277 CB LEU X 18 -2.045 3.609 -1.464 1.00 0.00 C ATOM 278 CG LEU X 18 -1.468 4.961 -1.034 1.00 0.00 C ATOM 279 CD1 LEU X 18 -0.602 4.785 0.217 1.00 0.00 C ATOM 280 CD2 LEU X 18 -0.606 5.533 -2.162 1.00 0.00 C ATOM 0 H LEU X 18 -1.587 1.876 0.137 1.00 0.00 H new ATOM 0 HA LEU X 18 -3.525 4.046 0.057 1.00 0.00 H new ATOM 0 HB2 LEU X 18 -1.256 2.857 -1.483 1.00 0.00 H new ATOM 0 HB3 LEU X 18 -2.443 3.679 -2.476 1.00 0.00 H new ATOM 0 HG LEU X 18 -2.290 5.643 -0.814 1.00 0.00 H new ATOM 0 HD11 LEU X 18 -0.195 5.751 0.517 1.00 0.00 H new ATOM 0 HD12 LEU X 18 -1.210 4.380 1.026 1.00 0.00 H new ATOM 0 HD13 LEU X 18 0.216 4.098 -0.000 1.00 0.00 H new ATOM 0 HD21 LEU X 18 -0.196 6.495 -1.855 1.00 0.00 H new ATOM 0 HD22 LEU X 18 0.210 4.844 -2.381 1.00 0.00 H new ATOM 0 HD23 LEU X 18 -1.217 5.668 -3.054 1.00 0.00 H new ATOM 292 N LEU X 19 -4.148 1.309 -1.687 1.00 0.00 N ATOM 293 CA LEU X 19 -5.234 0.573 -2.404 1.00 0.00 C ATOM 294 C LEU X 19 -6.344 0.264 -1.394 1.00 0.00 C ATOM 295 O LEU X 19 -7.515 0.384 -1.693 1.00 0.00 O ATOM 296 CB LEU X 19 -4.584 -0.717 -2.931 1.00 0.00 C ATOM 297 CG LEU X 19 -4.803 -0.836 -4.441 1.00 0.00 C ATOM 298 CD1 LEU X 19 -3.705 -1.714 -5.049 1.00 0.00 C ATOM 299 CD2 LEU X 19 -6.172 -1.469 -4.715 1.00 0.00 C ATOM 0 H LEU X 19 -3.279 0.786 -1.583 1.00 0.00 H new ATOM 0 HA LEU X 19 -5.672 1.139 -3.226 1.00 0.00 H new ATOM 0 HB2 LEU X 19 -3.517 -0.713 -2.709 1.00 0.00 H new ATOM 0 HB3 LEU X 19 -5.011 -1.582 -2.424 1.00 0.00 H new ATOM 0 HG LEU X 19 -4.767 0.157 -4.890 1.00 0.00 H new ATOM 0 HD11 LEU X 19 -3.861 -1.799 -6.124 1.00 0.00 H new ATOM 0 HD12 LEU X 19 -2.731 -1.263 -4.858 1.00 0.00 H new ATOM 0 HD13 LEU X 19 -3.741 -2.706 -4.598 1.00 0.00 H new ATOM 0 HD21 LEU X 19 -6.325 -1.553 -5.791 1.00 0.00 H new ATOM 0 HD22 LEU X 19 -6.211 -2.461 -4.265 1.00 0.00 H new ATOM 0 HD23 LEU X 19 -6.954 -0.844 -4.284 1.00 0.00 H new ATOM 311 N LEU X 20 -5.956 -0.115 -0.198 1.00 0.00 N ATOM 312 CA LEU X 20 -6.935 -0.430 0.893 1.00 0.00 C ATOM 313 C LEU X 20 -7.733 0.836 1.234 1.00 0.00 C ATOM 314 O LEU X 20 -8.938 0.784 1.400 1.00 0.00 O ATOM 315 CB LEU X 20 -6.084 -0.876 2.094 1.00 0.00 C ATOM 316 CG LEU X 20 -6.136 -2.398 2.248 1.00 0.00 C ATOM 317 CD1 LEU X 20 -4.948 -2.869 3.090 1.00 0.00 C ATOM 318 CD2 LEU X 20 -7.439 -2.799 2.943 1.00 0.00 C ATOM 0 H LEU X 20 -4.979 -0.221 0.073 1.00 0.00 H new ATOM 0 HA LEU X 20 -7.648 -1.204 0.607 1.00 0.00 H new ATOM 0 HB2 LEU X 20 -5.052 -0.553 1.957 1.00 0.00 H new ATOM 0 HB3 LEU X 20 -6.449 -0.399 3.004 1.00 0.00 H new ATOM 0 HG LEU X 20 -6.091 -2.861 1.262 1.00 0.00 H new ATOM 0 HD11 LEU X 20 -4.986 -3.953 3.199 1.00 0.00 H new ATOM 0 HD12 LEU X 20 -4.018 -2.586 2.597 1.00 0.00 H new ATOM 0 HD13 LEU X 20 -4.993 -2.404 4.075 1.00 0.00 H new ATOM 0 HD21 LEU X 20 -7.475 -3.883 3.052 1.00 0.00 H new ATOM 0 HD22 LEU X 20 -7.484 -2.334 3.928 1.00 0.00 H new ATOM 0 HD23 LEU X 20 -8.288 -2.466 2.345 1.00 0.00 H new ATOM 330 N LEU X 21 -7.067 1.971 1.325 1.00 0.00 N ATOM 331 CA LEU X 21 -7.775 3.255 1.639 1.00 0.00 C ATOM 332 C LEU X 21 -8.750 3.593 0.504 1.00 0.00 C ATOM 333 O LEU X 21 -9.814 4.136 0.733 1.00 0.00 O ATOM 334 CB LEU X 21 -6.682 4.325 1.760 1.00 0.00 C ATOM 335 CG LEU X 21 -7.195 5.502 2.599 1.00 0.00 C ATOM 336 CD1 LEU X 21 -7.182 5.129 4.085 1.00 0.00 C ATOM 337 CD2 LEU X 21 -6.290 6.716 2.375 1.00 0.00 C ATOM 0 H LEU X 21 -6.059 2.059 1.194 1.00 0.00 H new ATOM 0 HA LEU X 21 -8.355 3.190 2.559 1.00 0.00 H new ATOM 0 HB2 LEU X 21 -5.792 3.898 2.223 1.00 0.00 H new ATOM 0 HB3 LEU X 21 -6.390 4.673 0.769 1.00 0.00 H new ATOM 0 HG LEU X 21 -8.215 5.740 2.297 1.00 0.00 H new ATOM 0 HD11 LEU X 21 -7.548 5.970 4.674 1.00 0.00 H new ATOM 0 HD12 LEU X 21 -7.825 4.264 4.249 1.00 0.00 H new ATOM 0 HD13 LEU X 21 -6.164 4.887 4.391 1.00 0.00 H new ATOM 0 HD21 LEU X 21 -6.652 7.554 2.970 1.00 0.00 H new ATOM 0 HD22 LEU X 21 -5.271 6.471 2.676 1.00 0.00 H new ATOM 0 HD23 LEU X 21 -6.301 6.988 1.320 1.00 0.00 H new ATOM 349 N ALA X 22 -8.389 3.254 -0.709 1.00 0.00 N ATOM 350 CA ALA X 22 -9.273 3.523 -1.883 1.00 0.00 C ATOM 351 C ALA X 22 -10.138 2.282 -2.174 1.00 0.00 C ATOM 352 O ALA X 22 -10.450 1.989 -3.313 1.00 0.00 O ATOM 353 CB ALA X 22 -8.318 3.819 -3.045 1.00 0.00 C ATOM 0 H ALA X 22 -7.507 2.796 -0.937 1.00 0.00 H new ATOM 0 HA ALA X 22 -9.958 4.354 -1.714 1.00 0.00 H new ATOM 0 HB1 ALA X 22 -8.895 4.027 -3.946 1.00 0.00 H new ATOM 0 HB2 ALA X 22 -7.704 4.685 -2.799 1.00 0.00 H new ATOM 0 HB3 ALA X 22 -7.675 2.955 -3.217 1.00 0.00 H new ATOM 359 N LEU X 23 -10.530 1.552 -1.147 1.00 0.00 N ATOM 360 CA LEU X 23 -11.375 0.329 -1.345 1.00 0.00 C ATOM 361 C LEU X 23 -12.614 0.342 -0.417 1.00 0.00 C ATOM 362 O LEU X 23 -12.845 -0.583 0.340 1.00 0.00 O ATOM 363 CB LEU X 23 -10.426 -0.804 -0.986 1.00 0.00 C ATOM 364 CG LEU X 23 -10.376 -1.876 -2.085 1.00 0.00 C ATOM 365 CD1 LEU X 23 -11.760 -2.496 -2.288 1.00 0.00 C ATOM 366 CD2 LEU X 23 -9.896 -1.253 -3.401 1.00 0.00 C ATOM 0 H LEU X 23 -10.297 1.756 -0.175 1.00 0.00 H new ATOM 0 HA LEU X 23 -11.779 0.247 -2.354 1.00 0.00 H new ATOM 0 HB2 LEU X 23 -9.426 -0.403 -0.824 1.00 0.00 H new ATOM 0 HB3 LEU X 23 -10.742 -1.260 -0.048 1.00 0.00 H new ATOM 0 HG LEU X 23 -9.680 -2.656 -1.777 1.00 0.00 H new ATOM 0 HD11 LEU X 23 -11.708 -3.254 -3.070 1.00 0.00 H new ATOM 0 HD12 LEU X 23 -12.092 -2.957 -1.358 1.00 0.00 H new ATOM 0 HD13 LEU X 23 -12.467 -1.720 -2.581 1.00 0.00 H new ATOM 0 HD21 LEU X 23 -9.863 -2.019 -4.176 1.00 0.00 H new ATOM 0 HD22 LEU X 23 -10.584 -0.463 -3.701 1.00 0.00 H new ATOM 0 HD23 LEU X 23 -8.899 -0.834 -3.263 1.00 0.00 H new ATOM 378 N PRO X 24 -13.371 1.406 -0.518 1.00 0.00 N ATOM 379 CA PRO X 24 -14.608 1.590 0.296 1.00 0.00 C ATOM 380 C PRO X 24 -15.726 0.637 -0.173 1.00 0.00 C ATOM 381 O PRO X 24 -15.801 0.309 -1.343 1.00 0.00 O ATOM 382 CB PRO X 24 -14.984 3.049 0.035 1.00 0.00 C ATOM 383 CG PRO X 24 -14.378 3.370 -1.292 1.00 0.00 C ATOM 384 CD PRO X 24 -13.133 2.538 -1.406 1.00 0.00 C ATOM 0 HA PRO X 24 -14.461 1.369 1.353 1.00 0.00 H new ATOM 0 HB2 PRO X 24 -16.066 3.181 0.018 1.00 0.00 H new ATOM 0 HB3 PRO X 24 -14.595 3.703 0.816 1.00 0.00 H new ATOM 0 HG2 PRO X 24 -15.072 3.142 -2.101 1.00 0.00 H new ATOM 0 HG3 PRO X 24 -14.143 4.432 -1.364 1.00 0.00 H new ATOM 0 HD2 PRO X 24 -12.967 2.210 -2.432 1.00 0.00 H new ATOM 0 HD3 PRO X 24 -12.250 3.101 -1.104 1.00 0.00 H new ATOM 392 N PRO X 25 -16.564 0.223 0.757 1.00 0.00 N ATOM 393 CA PRO X 25 -17.689 -0.697 0.426 1.00 0.00 C ATOM 394 C PRO X 25 -18.777 0.030 -0.376 1.00 0.00 C ATOM 395 O PRO X 25 -19.039 1.202 -0.167 1.00 0.00 O ATOM 396 CB PRO X 25 -18.217 -1.132 1.790 1.00 0.00 C ATOM 397 CG PRO X 25 -17.829 -0.031 2.719 1.00 0.00 C ATOM 398 CD PRO X 25 -16.554 0.562 2.188 1.00 0.00 C ATOM 0 HA PRO X 25 -17.376 -1.538 -0.193 1.00 0.00 H new ATOM 0 HB2 PRO X 25 -19.298 -1.270 1.770 1.00 0.00 H new ATOM 0 HB3 PRO X 25 -17.780 -2.082 2.098 1.00 0.00 H new ATOM 0 HG2 PRO X 25 -18.613 0.724 2.771 1.00 0.00 H new ATOM 0 HG3 PRO X 25 -17.686 -0.412 3.730 1.00 0.00 H new ATOM 0 HD2 PRO X 25 -16.523 1.641 2.341 1.00 0.00 H new ATOM 0 HD3 PRO X 25 -15.681 0.144 2.690 1.00 0.00 H new ATOM 406 N ARG X 26 -19.409 -0.670 -1.284 1.00 0.00 N ATOM 407 CA ARG X 26 -20.489 -0.055 -2.119 1.00 0.00 C ATOM 408 C ARG X 26 -21.871 -0.537 -1.647 1.00 0.00 C ATOM 409 O ARG X 26 -22.704 -0.948 -2.438 1.00 0.00 O ATOM 410 CB ARG X 26 -20.199 -0.502 -3.556 1.00 0.00 C ATOM 411 CG ARG X 26 -19.083 0.358 -4.158 1.00 0.00 C ATOM 412 CD ARG X 26 -19.543 0.949 -5.495 1.00 0.00 C ATOM 413 NE ARG X 26 -20.215 2.238 -5.153 1.00 0.00 N ATOM 414 CZ ARG X 26 -20.141 3.255 -5.968 1.00 0.00 C ATOM 415 NH1 ARG X 26 -20.987 3.358 -6.959 1.00 0.00 N ATOM 416 NH2 ARG X 26 -19.219 4.166 -5.787 1.00 0.00 N ATOM 0 H ARG X 26 -19.222 -1.652 -1.485 1.00 0.00 H new ATOM 0 HA ARG X 26 -20.502 1.032 -2.041 1.00 0.00 H new ATOM 0 HB2 ARG X 26 -19.906 -1.552 -3.567 1.00 0.00 H new ATOM 0 HB3 ARG X 26 -21.102 -0.417 -4.161 1.00 0.00 H new ATOM 0 HG2 ARG X 26 -18.818 1.159 -3.468 1.00 0.00 H new ATOM 0 HG3 ARG X 26 -18.187 -0.245 -4.306 1.00 0.00 H new ATOM 0 HD2 ARG X 26 -18.697 1.113 -6.163 1.00 0.00 H new ATOM 0 HD3 ARG X 26 -20.228 0.273 -6.007 1.00 0.00 H new ATOM 0 HE ARG X 26 -20.734 2.324 -4.279 1.00 0.00 H new ATOM 0 HH11 ARG X 26 -21.703 2.645 -7.094 1.00 0.00 H new ATOM 0 HH12 ARG X 26 -20.931 4.152 -7.597 1.00 0.00 H new ATOM 0 HH21 ARG X 26 -18.562 4.080 -5.012 1.00 0.00 H new ATOM 0 HH22 ARG X 26 -19.157 4.962 -6.421 1.00 0.00 H new ATOM 430 N ALA X 27 -22.116 -0.479 -0.359 1.00 0.00 N ATOM 431 CA ALA X 27 -23.438 -0.915 0.200 1.00 0.00 C ATOM 432 C ALA X 27 -24.285 0.311 0.598 1.00 0.00 C ATOM 433 O ALA X 27 -25.245 0.192 1.339 1.00 0.00 O ATOM 434 CB ALA X 27 -23.093 -1.764 1.428 1.00 0.00 C ATOM 0 H ALA X 27 -21.449 -0.145 0.337 1.00 0.00 H new ATOM 0 HA ALA X 27 -24.027 -1.476 -0.526 1.00 0.00 H new ATOM 0 HB1 ALA X 27 -24.012 -2.121 1.893 1.00 0.00 H new ATOM 0 HB2 ALA X 27 -22.486 -2.616 1.122 1.00 0.00 H new ATOM 0 HB3 ALA X 27 -22.535 -1.160 2.143 1.00 0.00 H new ATOM 440 N TYR X 28 -23.932 1.481 0.105 1.00 0.00 N ATOM 441 CA TYR X 28 -24.683 2.742 0.421 1.00 0.00 C ATOM 442 C TYR X 28 -24.177 3.895 -0.468 1.00 0.00 C ATOM 443 O TYR X 28 -24.963 4.684 -0.956 1.00 0.00 O ATOM 444 CB TYR X 28 -24.460 3.043 1.920 1.00 0.00 C ATOM 445 CG TYR X 28 -22.992 3.222 2.255 1.00 0.00 C ATOM 446 CD1 TYR X 28 -22.181 2.105 2.493 1.00 0.00 C ATOM 447 CD2 TYR X 28 -22.443 4.510 2.331 1.00 0.00 C ATOM 448 CE1 TYR X 28 -20.829 2.274 2.804 1.00 0.00 C ATOM 449 CE2 TYR X 28 -21.090 4.678 2.642 1.00 0.00 C ATOM 450 CZ TYR X 28 -20.283 3.561 2.879 1.00 0.00 C ATOM 451 OH TYR X 28 -18.948 3.729 3.188 1.00 0.00 O ATOM 0 H TYR X 28 -23.135 1.615 -0.518 1.00 0.00 H new ATOM 0 HA TYR X 28 -25.748 2.629 0.221 1.00 0.00 H new ATOM 0 HB2 TYR X 28 -25.006 3.946 2.193 1.00 0.00 H new ATOM 0 HB3 TYR X 28 -24.871 2.229 2.518 1.00 0.00 H new ATOM 0 HD1 TYR X 28 -22.601 1.112 2.436 1.00 0.00 H new ATOM 0 HD2 TYR X 28 -23.066 5.373 2.149 1.00 0.00 H new ATOM 0 HE1 TYR X 28 -20.205 1.411 2.987 1.00 0.00 H new ATOM 0 HE2 TYR X 28 -20.668 5.671 2.699 1.00 0.00 H new ATOM 0 HH TYR X 28 -18.732 4.685 3.198 1.00 0.00 H new ATOM 461 N ALA X 29 -22.882 3.988 -0.682 1.00 0.00 N ATOM 462 CA ALA X 29 -22.310 5.073 -1.540 1.00 0.00 C ATOM 463 C ALA X 29 -21.809 4.483 -2.867 1.00 0.00 C ATOM 464 O ALA X 29 -21.974 5.138 -3.884 1.00 0.00 O ATOM 465 CB ALA X 29 -21.146 5.652 -0.733 1.00 0.00 C ATOM 466 OXT ALA X 29 -21.267 3.386 -2.846 1.00 0.00 O ATOM 0 H ALA X 29 -22.191 3.348 -0.292 1.00 0.00 H new ATOM 0 HA ALA X 29 -23.047 5.837 -1.788 1.00 0.00 H new ATOM 0 HB1 ALA X 29 -20.675 6.456 -1.299 1.00 0.00 H new ATOM 0 HB2 ALA X 29 -21.519 6.045 0.213 1.00 0.00 H new ATOM 0 HB3 ALA X 29 -20.414 4.869 -0.537 1.00 0.00 H new TER 472 ALA X 29