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+ 143:sc= 0.054 (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 14.934 -1.894 -7.312 1.00 0.00 N ATOM 2 CA ARG X 1 15.606 -2.758 -6.287 1.00 0.00 C ATOM 3 C ARG X 1 14.762 -4.008 -5.999 1.00 0.00 C ATOM 4 O ARG X 1 13.576 -4.036 -6.271 1.00 0.00 O ATOM 5 CB ARG X 1 15.727 -1.896 -5.024 1.00 0.00 C ATOM 6 CG ARG X 1 17.120 -1.258 -4.956 1.00 0.00 C ATOM 7 CD ARG X 1 16.996 0.203 -4.509 1.00 0.00 C ATOM 8 NE ARG X 1 18.274 0.509 -3.803 1.00 0.00 N ATOM 9 CZ ARG X 1 19.228 1.163 -4.416 1.00 0.00 C ATOM 10 NH1 ARG X 1 19.163 2.466 -4.517 1.00 0.00 N ATOM 11 NH2 ARG X 1 20.243 0.510 -4.924 1.00 0.00 N ATOM 0 H1 ARG X 1 15.087 -0.893 -7.076 1.00 0.00 H new ATOM 0 H2 ARG X 1 15.334 -2.094 -8.251 1.00 0.00 H new ATOM 0 H3 ARG X 1 13.914 -2.096 -7.321 1.00 0.00 H new ATOM 0 HA ARG X 1 16.580 -3.102 -6.634 1.00 0.00 H new ATOM 0 HB2 ARG X 1 14.962 -1.119 -5.029 1.00 0.00 H new ATOM 0 HB3 ARG X 1 15.554 -2.508 -4.138 1.00 0.00 H new ATOM 0 HG2 ARG X 1 17.750 -1.810 -4.258 1.00 0.00 H new ATOM 0 HG3 ARG X 1 17.603 -1.310 -5.932 1.00 0.00 H new ATOM 0 HD2 ARG X 1 16.850 0.864 -5.363 1.00 0.00 H new ATOM 0 HD3 ARG X 1 16.139 0.341 -3.849 1.00 0.00 H new ATOM 0 HE ARG X 1 18.405 0.207 -2.838 1.00 0.00 H new ATOM 0 HH11 ARG X 1 18.370 2.969 -4.119 1.00 0.00 H new ATOM 0 HH12 ARG X 1 19.905 2.978 -4.994 1.00 0.00 H new ATOM 0 HH21 ARG X 1 20.289 -0.506 -4.842 1.00 0.00 H new ATOM 0 HH22 ARG X 1 20.988 1.017 -5.402 1.00 0.00 H new ATOM 27 N LEU X 2 15.371 -5.033 -5.449 1.00 0.00 N ATOM 28 CA LEU X 2 14.622 -6.289 -5.133 1.00 0.00 C ATOM 29 C LEU X 2 15.148 -6.901 -3.826 1.00 0.00 C ATOM 30 O LEU X 2 16.145 -7.602 -3.812 1.00 0.00 O ATOM 31 CB LEU X 2 14.867 -7.223 -6.327 1.00 0.00 C ATOM 32 CG LEU X 2 13.546 -7.874 -6.751 1.00 0.00 C ATOM 33 CD1 LEU X 2 13.668 -8.396 -8.183 1.00 0.00 C ATOM 34 CD2 LEU X 2 13.221 -9.040 -5.811 1.00 0.00 C ATOM 0 H LEU X 2 16.361 -5.052 -5.205 1.00 0.00 H new ATOM 0 HA LEU X 2 13.557 -6.111 -4.986 1.00 0.00 H new ATOM 0 HB2 LEU X 2 15.291 -6.662 -7.160 1.00 0.00 H new ATOM 0 HB3 LEU X 2 15.592 -7.991 -6.058 1.00 0.00 H new ATOM 0 HG LEU X 2 12.748 -7.133 -6.700 1.00 0.00 H new ATOM 0 HD11 LEU X 2 12.728 -8.859 -8.483 1.00 0.00 H new ATOM 0 HD12 LEU X 2 13.895 -7.568 -8.854 1.00 0.00 H new ATOM 0 HD13 LEU X 2 14.468 -9.134 -8.234 1.00 0.00 H new ATOM 0 HD21 LEU X 2 12.281 -9.501 -6.115 1.00 0.00 H new ATOM 0 HD22 LEU X 2 14.020 -9.780 -5.859 1.00 0.00 H new ATOM 0 HD23 LEU X 2 13.130 -8.670 -4.790 1.00 0.00 H new ATOM 46 N VAL X 3 14.478 -6.634 -2.731 1.00 0.00 N ATOM 47 CA VAL X 3 14.909 -7.185 -1.407 1.00 0.00 C ATOM 48 C VAL X 3 13.669 -7.681 -0.643 1.00 0.00 C ATOM 49 O VAL X 3 12.656 -7.006 -0.614 1.00 0.00 O ATOM 50 CB VAL X 3 15.587 -6.037 -0.643 1.00 0.00 C ATOM 51 CG1 VAL X 3 16.281 -6.591 0.605 1.00 0.00 C ATOM 52 CG2 VAL X 3 16.639 -5.344 -1.522 1.00 0.00 C ATOM 0 H VAL X 3 13.642 -6.051 -2.698 1.00 0.00 H new ATOM 0 HA VAL X 3 15.598 -8.022 -1.523 1.00 0.00 H new ATOM 0 HB VAL X 3 14.821 -5.314 -0.363 1.00 0.00 H new ATOM 0 HG11 VAL X 3 16.762 -5.776 1.146 1.00 0.00 H new ATOM 0 HG12 VAL X 3 15.543 -7.069 1.249 1.00 0.00 H new ATOM 0 HG13 VAL X 3 17.033 -7.323 0.309 1.00 0.00 H new ATOM 0 HG21 VAL X 3 17.106 -4.535 -0.961 1.00 0.00 H new ATOM 0 HG22 VAL X 3 17.400 -6.067 -1.817 1.00 0.00 H new ATOM 0 HG23 VAL X 3 16.159 -4.938 -2.412 1.00 0.00 H new ATOM 62 N PRO X 4 13.788 -8.849 -0.056 1.00 0.00 N ATOM 63 CA PRO X 4 12.663 -9.449 0.706 1.00 0.00 C ATOM 64 C PRO X 4 12.576 -8.867 2.125 1.00 0.00 C ATOM 65 O PRO X 4 13.537 -8.879 2.874 1.00 0.00 O ATOM 66 CB PRO X 4 13.006 -10.938 0.724 1.00 0.00 C ATOM 67 CG PRO X 4 14.493 -11.016 0.557 1.00 0.00 C ATOM 68 CD PRO X 4 14.971 -9.717 -0.040 1.00 0.00 C ATOM 0 HA PRO X 4 11.689 -9.247 0.261 1.00 0.00 H new ATOM 0 HB2 PRO X 4 12.693 -11.400 1.660 1.00 0.00 H new ATOM 0 HB3 PRO X 4 12.494 -11.467 -0.080 1.00 0.00 H new ATOM 0 HG2 PRO X 4 14.974 -11.192 1.519 1.00 0.00 H new ATOM 0 HG3 PRO X 4 14.759 -11.852 -0.090 1.00 0.00 H new ATOM 0 HD2 PRO X 4 15.773 -9.280 0.555 1.00 0.00 H new ATOM 0 HD3 PRO X 4 15.365 -9.866 -1.045 1.00 0.00 H new ATOM 76 N GLY X 5 11.423 -8.357 2.486 1.00 0.00 N ATOM 77 CA GLY X 5 11.227 -7.763 3.845 1.00 0.00 C ATOM 78 C GLY X 5 11.511 -6.258 3.807 1.00 0.00 C ATOM 79 O GLY X 5 10.706 -5.463 4.253 1.00 0.00 O ATOM 0 H GLY X 5 10.598 -8.327 1.887 1.00 0.00 H new ATOM 0 HA2 GLY X 5 10.206 -7.940 4.184 1.00 0.00 H new ATOM 0 HA3 GLY X 5 11.890 -8.248 4.562 1.00 0.00 H new ATOM 83 N ALA X 6 12.648 -5.871 3.281 1.00 0.00 N ATOM 84 CA ALA X 6 13.007 -4.418 3.206 1.00 0.00 C ATOM 85 C ALA X 6 12.255 -3.738 2.060 1.00 0.00 C ATOM 86 O ALA X 6 11.489 -2.818 2.275 1.00 0.00 O ATOM 87 CB ALA X 6 14.523 -4.375 2.980 1.00 0.00 C ATOM 0 H ALA X 6 13.349 -6.505 2.897 1.00 0.00 H new ATOM 0 HA ALA X 6 12.730 -3.884 4.115 1.00 0.00 H new ATOM 0 HB1 ALA X 6 14.852 -3.338 2.916 1.00 0.00 H new ATOM 0 HB2 ALA X 6 15.029 -4.865 3.812 1.00 0.00 H new ATOM 0 HB3 ALA X 6 14.767 -4.891 2.052 1.00 0.00 H new ATOM 93 N ALA X 7 12.470 -4.193 0.853 1.00 0.00 N ATOM 94 CA ALA X 7 11.773 -3.587 -0.330 1.00 0.00 C ATOM 95 C ALA X 7 10.292 -3.979 -0.350 1.00 0.00 C ATOM 96 O ALA X 7 9.463 -3.227 -0.818 1.00 0.00 O ATOM 97 CB ALA X 7 12.495 -4.124 -1.567 1.00 0.00 C ATOM 0 H ALA X 7 13.101 -4.963 0.631 1.00 0.00 H new ATOM 0 HA ALA X 7 11.806 -2.498 -0.294 1.00 0.00 H new ATOM 0 HB1 ALA X 7 12.031 -3.716 -2.465 1.00 0.00 H new ATOM 0 HB2 ALA X 7 13.543 -3.827 -1.534 1.00 0.00 H new ATOM 0 HB3 ALA X 7 12.426 -5.212 -1.585 1.00 0.00 H new ATOM 103 N TYR X 8 9.959 -5.141 0.158 1.00 0.00 N ATOM 104 CA TYR X 8 8.524 -5.583 0.178 1.00 0.00 C ATOM 105 C TYR X 8 7.723 -4.682 1.127 1.00 0.00 C ATOM 106 O TYR X 8 6.563 -4.400 0.895 1.00 0.00 O ATOM 107 CB TYR X 8 8.526 -7.037 0.670 1.00 0.00 C ATOM 108 CG TYR X 8 8.822 -8.000 -0.466 1.00 0.00 C ATOM 109 CD1 TYR X 8 9.844 -7.733 -1.390 1.00 0.00 C ATOM 110 CD2 TYR X 8 8.065 -9.173 -0.591 1.00 0.00 C ATOM 111 CE1 TYR X 8 10.105 -8.632 -2.429 1.00 0.00 C ATOM 112 CE2 TYR X 8 8.329 -10.072 -1.631 1.00 0.00 C ATOM 113 CZ TYR X 8 9.349 -9.801 -2.550 1.00 0.00 C ATOM 114 OH TYR X 8 9.610 -10.686 -3.577 1.00 0.00 O ATOM 0 H TYR X 8 10.619 -5.806 0.561 1.00 0.00 H new ATOM 0 HA TYR X 8 8.062 -5.513 -0.807 1.00 0.00 H new ATOM 0 HB2 TYR X 8 9.272 -7.157 1.456 1.00 0.00 H new ATOM 0 HB3 TYR X 8 7.558 -7.276 1.110 1.00 0.00 H new ATOM 0 HD1 TYR X 8 10.431 -6.831 -1.298 1.00 0.00 H new ATOM 0 HD2 TYR X 8 7.277 -9.384 0.116 1.00 0.00 H new ATOM 0 HE1 TYR X 8 10.892 -8.423 -3.139 1.00 0.00 H new ATOM 0 HE2 TYR X 8 7.745 -10.976 -1.724 1.00 0.00 H new ATOM 0 HH TYR X 8 8.996 -11.447 -3.517 1.00 0.00 H new ATOM 124 N ALA X 9 8.349 -4.220 2.184 1.00 0.00 N ATOM 125 CA ALA X 9 7.649 -3.317 3.154 1.00 0.00 C ATOM 126 C ALA X 9 7.559 -1.881 2.599 1.00 0.00 C ATOM 127 O ALA X 9 6.920 -1.031 3.189 1.00 0.00 O ATOM 128 CB ALA X 9 8.478 -3.358 4.441 1.00 0.00 C ATOM 0 H ALA X 9 9.319 -4.431 2.418 1.00 0.00 H new ATOM 0 HA ALA X 9 6.624 -3.643 3.334 1.00 0.00 H new ATOM 0 HB1 ALA X 9 8.017 -2.716 5.191 1.00 0.00 H new ATOM 0 HB2 ALA X 9 8.519 -4.381 4.815 1.00 0.00 H new ATOM 0 HB3 ALA X 9 9.489 -3.006 4.234 1.00 0.00 H new ATOM 134 N LEU X 10 8.184 -1.609 1.475 1.00 0.00 N ATOM 135 CA LEU X 10 8.137 -0.244 0.867 1.00 0.00 C ATOM 136 C LEU X 10 7.425 -0.334 -0.487 1.00 0.00 C ATOM 137 O LEU X 10 6.413 0.303 -0.706 1.00 0.00 O ATOM 138 CB LEU X 10 9.607 0.176 0.683 1.00 0.00 C ATOM 139 CG LEU X 10 9.777 1.692 0.877 1.00 0.00 C ATOM 140 CD1 LEU X 10 8.925 2.462 -0.138 1.00 0.00 C ATOM 141 CD2 LEU X 10 9.361 2.094 2.297 1.00 0.00 C ATOM 0 H LEU X 10 8.732 -2.288 0.948 1.00 0.00 H new ATOM 0 HA LEU X 10 7.599 0.477 1.482 1.00 0.00 H new ATOM 0 HB2 LEU X 10 10.233 -0.358 1.398 1.00 0.00 H new ATOM 0 HB3 LEU X 10 9.948 -0.107 -0.313 1.00 0.00 H new ATOM 0 HG LEU X 10 10.827 1.940 0.723 1.00 0.00 H new ATOM 0 HD11 LEU X 10 9.058 3.533 0.014 1.00 0.00 H new ATOM 0 HD12 LEU X 10 9.236 2.198 -1.149 1.00 0.00 H new ATOM 0 HD13 LEU X 10 7.875 2.204 -0.002 1.00 0.00 H new ATOM 0 HD21 LEU X 10 9.486 3.170 2.422 1.00 0.00 H new ATOM 0 HD22 LEU X 10 8.316 1.829 2.459 1.00 0.00 H new ATOM 0 HD23 LEU X 10 9.985 1.570 3.021 1.00 0.00 H new ATOM 153 N TYR X 11 7.953 -1.134 -1.383 1.00 0.00 N ATOM 154 CA TYR X 11 7.338 -1.308 -2.738 1.00 0.00 C ATOM 155 C TYR X 11 6.108 -2.222 -2.676 1.00 0.00 C ATOM 156 O TYR X 11 5.226 -2.120 -3.503 1.00 0.00 O ATOM 157 CB TYR X 11 8.432 -1.937 -3.609 1.00 0.00 C ATOM 158 CG TYR X 11 9.136 -0.859 -4.402 1.00 0.00 C ATOM 159 CD1 TYR X 11 10.249 -0.208 -3.859 1.00 0.00 C ATOM 160 CD2 TYR X 11 8.676 -0.511 -5.679 1.00 0.00 C ATOM 161 CE1 TYR X 11 10.903 0.790 -4.587 1.00 0.00 C ATOM 162 CE2 TYR X 11 9.330 0.487 -6.408 1.00 0.00 C ATOM 163 CZ TYR X 11 10.444 1.139 -5.863 1.00 0.00 C ATOM 164 OH TYR X 11 11.089 2.123 -6.582 1.00 0.00 O ATOM 0 H TYR X 11 8.799 -1.683 -1.230 1.00 0.00 H new ATOM 0 HA TYR X 11 6.993 -0.356 -3.141 1.00 0.00 H new ATOM 0 HB2 TYR X 11 9.149 -2.467 -2.982 1.00 0.00 H new ATOM 0 HB3 TYR X 11 7.994 -2.672 -4.285 1.00 0.00 H new ATOM 0 HD1 TYR X 11 10.604 -0.477 -2.875 1.00 0.00 H new ATOM 0 HD2 TYR X 11 7.817 -1.013 -6.100 1.00 0.00 H new ATOM 0 HE1 TYR X 11 11.762 1.292 -4.166 1.00 0.00 H new ATOM 0 HE2 TYR X 11 8.976 0.756 -7.392 1.00 0.00 H new ATOM 0 HH TYR X 11 10.644 2.241 -7.447 1.00 0.00 H new ATOM 174 N GLY X 12 6.048 -3.103 -1.707 1.00 0.00 N ATOM 175 CA GLY X 12 4.879 -4.027 -1.575 1.00 0.00 C ATOM 176 C GLY X 12 3.774 -3.346 -0.757 1.00 0.00 C ATOM 177 O GLY X 12 2.602 -3.573 -0.986 1.00 0.00 O ATOM 0 H GLY X 12 6.768 -3.222 -0.994 1.00 0.00 H new ATOM 0 HA2 GLY X 12 4.502 -4.296 -2.562 1.00 0.00 H new ATOM 0 HA3 GLY X 12 5.187 -4.953 -1.089 1.00 0.00 H new ATOM 181 N VAL X 13 4.142 -2.512 0.190 1.00 0.00 N ATOM 182 CA VAL X 13 3.124 -1.805 1.031 1.00 0.00 C ATOM 183 C VAL X 13 2.520 -0.613 0.269 1.00 0.00 C ATOM 184 O VAL X 13 1.396 -0.232 0.526 1.00 0.00 O ATOM 185 CB VAL X 13 3.883 -1.355 2.290 1.00 0.00 C ATOM 186 CG1 VAL X 13 3.025 -0.403 3.131 1.00 0.00 C ATOM 187 CG2 VAL X 13 4.235 -2.583 3.133 1.00 0.00 C ATOM 0 H VAL X 13 5.112 -2.290 0.417 1.00 0.00 H new ATOM 0 HA VAL X 13 2.282 -2.448 1.288 1.00 0.00 H new ATOM 0 HB VAL X 13 4.789 -0.833 1.981 1.00 0.00 H new ATOM 0 HG11 VAL X 13 3.582 -0.098 4.017 1.00 0.00 H new ATOM 0 HG12 VAL X 13 2.772 0.477 2.540 1.00 0.00 H new ATOM 0 HG13 VAL X 13 2.110 -0.911 3.435 1.00 0.00 H new ATOM 0 HG21 VAL X 13 4.773 -2.268 4.027 1.00 0.00 H new ATOM 0 HG22 VAL X 13 3.320 -3.099 3.423 1.00 0.00 H new ATOM 0 HG23 VAL X 13 4.863 -3.257 2.550 1.00 0.00 H new ATOM 197 N TRP X 14 3.250 -0.035 -0.656 1.00 0.00 N ATOM 198 CA TRP X 14 2.724 1.134 -1.440 1.00 0.00 C ATOM 199 C TRP X 14 1.376 0.812 -2.118 1.00 0.00 C ATOM 200 O TRP X 14 0.431 1.547 -1.916 1.00 0.00 O ATOM 201 CB TRP X 14 3.796 1.473 -2.486 1.00 0.00 C ATOM 202 CG TRP X 14 3.415 2.711 -3.244 1.00 0.00 C ATOM 203 CD1 TRP X 14 3.564 2.867 -4.579 1.00 0.00 C ATOM 204 CD2 TRP X 14 2.831 3.958 -2.751 1.00 0.00 C ATOM 205 NE1 TRP X 14 3.111 4.121 -4.938 1.00 0.00 N ATOM 206 CE2 TRP X 14 2.650 4.833 -3.850 1.00 0.00 C ATOM 207 CE3 TRP X 14 2.443 4.413 -1.477 1.00 0.00 C ATOM 208 CZ2 TRP X 14 2.106 6.109 -3.690 1.00 0.00 C ATOM 209 CZ3 TRP X 14 1.897 5.695 -1.313 1.00 0.00 C ATOM 210 CH2 TRP X 14 1.728 6.541 -2.416 1.00 0.00 C ATOM 0 H TRP X 14 4.196 -0.324 -0.905 1.00 0.00 H new ATOM 0 HA TRP X 14 2.532 1.979 -0.779 1.00 0.00 H new ATOM 0 HB2 TRP X 14 4.758 1.621 -1.995 1.00 0.00 H new ATOM 0 HB3 TRP X 14 3.916 0.638 -3.177 1.00 0.00 H new ATOM 0 HD1 TRP X 14 3.971 2.130 -5.255 1.00 0.00 H new ATOM 0 HE1 TRP X 14 3.117 4.478 -5.893 1.00 0.00 H new ATOM 0 HE3 TRP X 14 2.567 3.770 -0.618 1.00 0.00 H new ATOM 0 HZ2 TRP X 14 1.978 6.757 -4.544 1.00 0.00 H new ATOM 0 HZ3 TRP X 14 1.605 6.032 -0.329 1.00 0.00 H new ATOM 0 HH2 TRP X 14 1.306 7.526 -2.282 1.00 0.00 H new ATOM 221 N PRO X 15 1.312 -0.258 -2.891 1.00 0.00 N ATOM 222 CA PRO X 15 0.039 -0.627 -3.579 1.00 0.00 C ATOM 223 C PRO X 15 -1.029 -1.038 -2.556 1.00 0.00 C ATOM 224 O PRO X 15 -2.201 -0.773 -2.756 1.00 0.00 O ATOM 225 CB PRO X 15 0.444 -1.772 -4.510 1.00 0.00 C ATOM 226 CG PRO X 15 1.665 -2.355 -3.885 1.00 0.00 C ATOM 227 CD PRO X 15 2.381 -1.221 -3.201 1.00 0.00 C ATOM 0 HA PRO X 15 -0.412 0.196 -4.134 1.00 0.00 H new ATOM 0 HB2 PRO X 15 -0.350 -2.514 -4.594 1.00 0.00 H new ATOM 0 HB3 PRO X 15 0.649 -1.409 -5.517 1.00 0.00 H new ATOM 0 HG2 PRO X 15 1.400 -3.134 -3.170 1.00 0.00 H new ATOM 0 HG3 PRO X 15 2.303 -2.818 -4.638 1.00 0.00 H new ATOM 0 HD2 PRO X 15 2.889 -1.557 -2.297 1.00 0.00 H new ATOM 0 HD3 PRO X 15 3.140 -0.780 -3.848 1.00 0.00 H new ATOM 235 N LEU X 16 -0.644 -1.662 -1.462 1.00 0.00 N ATOM 236 CA LEU X 16 -1.653 -2.060 -0.428 1.00 0.00 C ATOM 237 C LEU X 16 -2.175 -0.785 0.233 1.00 0.00 C ATOM 238 O LEU X 16 -3.366 -0.613 0.407 1.00 0.00 O ATOM 239 CB LEU X 16 -0.920 -2.957 0.584 1.00 0.00 C ATOM 240 CG LEU X 16 -1.141 -4.445 0.268 1.00 0.00 C ATOM 241 CD1 LEU X 16 -2.636 -4.781 0.296 1.00 0.00 C ATOM 242 CD2 LEU X 16 -0.566 -4.781 -1.112 1.00 0.00 C ATOM 0 H LEU X 16 0.321 -1.911 -1.244 1.00 0.00 H new ATOM 0 HA LEU X 16 -2.500 -2.602 -0.848 1.00 0.00 H new ATOM 0 HB2 LEU X 16 0.147 -2.733 0.567 1.00 0.00 H new ATOM 0 HB3 LEU X 16 -1.275 -2.739 1.591 1.00 0.00 H new ATOM 0 HG LEU X 16 -0.630 -5.038 1.026 1.00 0.00 H new ATOM 0 HD11 LEU X 16 -2.776 -5.838 0.070 1.00 0.00 H new ATOM 0 HD12 LEU X 16 -3.039 -4.565 1.285 1.00 0.00 H new ATOM 0 HD13 LEU X 16 -3.158 -4.179 -0.448 1.00 0.00 H new ATOM 0 HD21 LEU X 16 -0.728 -5.837 -1.326 1.00 0.00 H new ATOM 0 HD22 LEU X 16 -1.064 -4.177 -1.870 1.00 0.00 H new ATOM 0 HD23 LEU X 16 0.503 -4.568 -1.122 1.00 0.00 H new ATOM 254 N LEU X 17 -1.278 0.109 0.569 1.00 0.00 N ATOM 255 CA LEU X 17 -1.681 1.406 1.193 1.00 0.00 C ATOM 256 C LEU X 17 -2.456 2.201 0.141 1.00 0.00 C ATOM 257 O LEU X 17 -3.431 2.851 0.452 1.00 0.00 O ATOM 258 CB LEU X 17 -0.381 2.116 1.588 1.00 0.00 C ATOM 259 CG LEU X 17 -0.693 3.445 2.289 1.00 0.00 C ATOM 260 CD1 LEU X 17 0.343 3.704 3.384 1.00 0.00 C ATOM 261 CD2 LEU X 17 -0.645 4.589 1.270 1.00 0.00 C ATOM 0 H LEU X 17 -0.273 -0.007 0.436 1.00 0.00 H new ATOM 0 HA LEU X 17 -2.314 1.287 2.072 1.00 0.00 H new ATOM 0 HB2 LEU X 17 0.204 1.477 2.249 1.00 0.00 H new ATOM 0 HB3 LEU X 17 0.226 2.298 0.701 1.00 0.00 H new ATOM 0 HG LEU X 17 -1.688 3.391 2.731 1.00 0.00 H new ATOM 0 HD11 LEU X 17 0.119 4.648 3.880 1.00 0.00 H new ATOM 0 HD12 LEU X 17 0.312 2.894 4.113 1.00 0.00 H new ATOM 0 HD13 LEU X 17 1.337 3.754 2.940 1.00 0.00 H new ATOM 0 HD21 LEU X 17 -0.867 5.532 1.770 1.00 0.00 H new ATOM 0 HD22 LEU X 17 0.349 4.639 0.826 1.00 0.00 H new ATOM 0 HD23 LEU X 17 -1.383 4.411 0.488 1.00 0.00 H new ATOM 273 N LEU X 18 -2.029 2.126 -1.098 1.00 0.00 N ATOM 274 CA LEU X 18 -2.730 2.843 -2.208 1.00 0.00 C ATOM 275 C LEU X 18 -4.177 2.332 -2.254 1.00 0.00 C ATOM 276 O LEU X 18 -5.109 3.106 -2.365 1.00 0.00 O ATOM 277 CB LEU X 18 -1.980 2.468 -3.496 1.00 0.00 C ATOM 278 CG LEU X 18 -0.866 3.480 -3.787 1.00 0.00 C ATOM 279 CD1 LEU X 18 -0.016 2.978 -4.955 1.00 0.00 C ATOM 280 CD2 LEU X 18 -1.471 4.838 -4.156 1.00 0.00 C ATOM 0 H LEU X 18 -1.212 1.590 -1.390 1.00 0.00 H new ATOM 0 HA LEU X 18 -2.744 3.925 -2.079 1.00 0.00 H new ATOM 0 HB2 LEU X 18 -1.555 1.469 -3.398 1.00 0.00 H new ATOM 0 HB3 LEU X 18 -2.677 2.436 -4.333 1.00 0.00 H new ATOM 0 HG LEU X 18 -0.248 3.591 -2.896 1.00 0.00 H new ATOM 0 HD11 LEU X 18 0.777 3.697 -5.163 1.00 0.00 H new ATOM 0 HD12 LEU X 18 0.425 2.015 -4.696 1.00 0.00 H new ATOM 0 HD13 LEU X 18 -0.643 2.864 -5.839 1.00 0.00 H new ATOM 0 HD21 LEU X 18 -0.671 5.549 -4.361 1.00 0.00 H new ATOM 0 HD22 LEU X 18 -2.095 4.729 -5.043 1.00 0.00 H new ATOM 0 HD23 LEU X 18 -2.078 5.203 -3.327 1.00 0.00 H new ATOM 292 N LEU X 19 -4.355 1.027 -2.146 1.00 0.00 N ATOM 293 CA LEU X 19 -5.731 0.440 -2.156 1.00 0.00 C ATOM 294 C LEU X 19 -6.448 0.867 -0.874 1.00 0.00 C ATOM 295 O LEU X 19 -7.591 1.273 -0.894 1.00 0.00 O ATOM 296 CB LEU X 19 -5.540 -1.082 -2.183 1.00 0.00 C ATOM 297 CG LEU X 19 -6.742 -1.748 -2.865 1.00 0.00 C ATOM 298 CD1 LEU X 19 -6.334 -3.123 -3.398 1.00 0.00 C ATOM 299 CD2 LEU X 19 -7.879 -1.917 -1.852 1.00 0.00 C ATOM 0 H LEU X 19 -3.600 0.348 -2.051 1.00 0.00 H new ATOM 0 HA LEU X 19 -6.324 0.770 -3.009 1.00 0.00 H new ATOM 0 HB2 LEU X 19 -4.623 -1.333 -2.717 1.00 0.00 H new ATOM 0 HB3 LEU X 19 -5.431 -1.462 -1.167 1.00 0.00 H new ATOM 0 HG LEU X 19 -7.078 -1.121 -3.691 1.00 0.00 H new ATOM 0 HD11 LEU X 19 -7.190 -3.594 -3.882 1.00 0.00 H new ATOM 0 HD12 LEU X 19 -5.526 -3.008 -4.121 1.00 0.00 H new ATOM 0 HD13 LEU X 19 -5.995 -3.748 -2.572 1.00 0.00 H new ATOM 0 HD21 LEU X 19 -8.732 -2.390 -2.338 1.00 0.00 H new ATOM 0 HD22 LEU X 19 -7.540 -2.541 -1.025 1.00 0.00 H new ATOM 0 HD23 LEU X 19 -8.175 -0.940 -1.471 1.00 0.00 H new ATOM 311 N LEU X 20 -5.750 0.776 0.230 1.00 0.00 N ATOM 312 CA LEU X 20 -6.324 1.171 1.560 1.00 0.00 C ATOM 313 C LEU X 20 -6.702 2.663 1.561 1.00 0.00 C ATOM 314 O LEU X 20 -7.707 3.046 2.127 1.00 0.00 O ATOM 315 CB LEU X 20 -5.210 0.903 2.582 1.00 0.00 C ATOM 316 CG LEU X 20 -5.448 -0.441 3.278 1.00 0.00 C ATOM 317 CD1 LEU X 20 -4.173 -0.874 4.008 1.00 0.00 C ATOM 318 CD2 LEU X 20 -6.588 -0.301 4.293 1.00 0.00 C ATOM 0 H LEU X 20 -4.788 0.439 0.270 1.00 0.00 H new ATOM 0 HA LEU X 20 -7.231 0.612 1.791 1.00 0.00 H new ATOM 0 HB2 LEU X 20 -4.241 0.896 2.083 1.00 0.00 H new ATOM 0 HB3 LEU X 20 -5.183 1.704 3.320 1.00 0.00 H new ATOM 0 HG LEU X 20 -5.714 -1.189 2.531 1.00 0.00 H new ATOM 0 HD11 LEU X 20 -4.344 -1.830 4.503 1.00 0.00 H new ATOM 0 HD12 LEU X 20 -3.360 -0.977 3.290 1.00 0.00 H new ATOM 0 HD13 LEU X 20 -3.907 -0.123 4.752 1.00 0.00 H new ATOM 0 HD21 LEU X 20 -6.755 -1.258 4.787 1.00 0.00 H new ATOM 0 HD22 LEU X 20 -6.322 0.450 5.037 1.00 0.00 H new ATOM 0 HD23 LEU X 20 -7.498 0.005 3.778 1.00 0.00 H new ATOM 330 N LEU X 21 -5.902 3.496 0.927 1.00 0.00 N ATOM 331 CA LEU X 21 -6.192 4.967 0.870 1.00 0.00 C ATOM 332 C LEU X 21 -7.551 5.196 0.199 1.00 0.00 C ATOM 333 O LEU X 21 -8.405 5.882 0.728 1.00 0.00 O ATOM 334 CB LEU X 21 -5.042 5.577 0.046 1.00 0.00 C ATOM 335 CG LEU X 21 -4.925 7.098 0.255 1.00 0.00 C ATOM 336 CD1 LEU X 21 -6.076 7.823 -0.448 1.00 0.00 C ATOM 337 CD2 LEU X 21 -4.945 7.437 1.751 1.00 0.00 C ATOM 0 H LEU X 21 -5.051 3.213 0.442 1.00 0.00 H new ATOM 0 HA LEU X 21 -6.248 5.426 1.857 1.00 0.00 H new ATOM 0 HB2 LEU X 21 -4.103 5.100 0.326 1.00 0.00 H new ATOM 0 HB3 LEU X 21 -5.203 5.368 -1.012 1.00 0.00 H new ATOM 0 HG LEU X 21 -3.979 7.428 -0.173 1.00 0.00 H new ATOM 0 HD11 LEU X 21 -5.979 8.897 -0.291 1.00 0.00 H new ATOM 0 HD12 LEU X 21 -6.043 7.608 -1.516 1.00 0.00 H new ATOM 0 HD13 LEU X 21 -7.026 7.481 -0.038 1.00 0.00 H new ATOM 0 HD21 LEU X 21 -4.861 8.516 1.881 1.00 0.00 H new ATOM 0 HD22 LEU X 21 -5.880 7.090 2.190 1.00 0.00 H new ATOM 0 HD23 LEU X 21 -4.107 6.946 2.247 1.00 0.00 H new ATOM 349 N ALA X 22 -7.745 4.609 -0.951 1.00 0.00 N ATOM 350 CA ALA X 22 -9.040 4.752 -1.686 1.00 0.00 C ATOM 351 C ALA X 22 -9.771 3.399 -1.666 1.00 0.00 C ATOM 352 O ALA X 22 -10.218 2.904 -2.686 1.00 0.00 O ATOM 353 CB ALA X 22 -8.651 5.170 -3.109 1.00 0.00 C ATOM 0 H ALA X 22 -7.052 4.027 -1.421 1.00 0.00 H new ATOM 0 HA ALA X 22 -9.713 5.486 -1.243 1.00 0.00 H new ATOM 0 HB1 ALA X 22 -9.551 5.295 -3.711 1.00 0.00 H new ATOM 0 HB2 ALA X 22 -8.104 6.112 -3.075 1.00 0.00 H new ATOM 0 HB3 ALA X 22 -8.021 4.401 -3.555 1.00 0.00 H new ATOM 359 N LEU X 23 -9.882 2.798 -0.499 1.00 0.00 N ATOM 360 CA LEU X 23 -10.562 1.473 -0.363 1.00 0.00 C ATOM 361 C LEU X 23 -12.078 1.588 -0.613 1.00 0.00 C ATOM 362 O LEU X 23 -12.699 2.562 -0.227 1.00 0.00 O ATOM 363 CB LEU X 23 -10.224 0.968 1.057 1.00 0.00 C ATOM 364 CG LEU X 23 -11.258 1.416 2.106 1.00 0.00 C ATOM 365 CD1 LEU X 23 -11.095 0.572 3.373 1.00 0.00 C ATOM 366 CD2 LEU X 23 -11.047 2.893 2.460 1.00 0.00 C ATOM 0 H LEU X 23 -9.523 3.180 0.376 1.00 0.00 H new ATOM 0 HA LEU X 23 -10.213 0.761 -1.111 1.00 0.00 H new ATOM 0 HB2 LEU X 23 -10.169 -0.121 1.048 1.00 0.00 H new ATOM 0 HB3 LEU X 23 -9.238 1.334 1.344 1.00 0.00 H new ATOM 0 HG LEU X 23 -12.258 1.284 1.694 1.00 0.00 H new ATOM 0 HD11 LEU X 23 -11.826 0.888 4.117 1.00 0.00 H new ATOM 0 HD12 LEU X 23 -11.253 -0.479 3.133 1.00 0.00 H new ATOM 0 HD13 LEU X 23 -10.090 0.706 3.773 1.00 0.00 H new ATOM 0 HD21 LEU X 23 -11.784 3.198 3.203 1.00 0.00 H new ATOM 0 HD22 LEU X 23 -10.045 3.030 2.866 1.00 0.00 H new ATOM 0 HD23 LEU X 23 -11.162 3.502 1.563 1.00 0.00 H new ATOM 378 N PRO X 24 -12.618 0.578 -1.257 1.00 0.00 N ATOM 379 CA PRO X 24 -14.068 0.537 -1.576 1.00 0.00 C ATOM 380 C PRO X 24 -14.877 -0.065 -0.410 1.00 0.00 C ATOM 381 O PRO X 24 -14.321 -0.742 0.438 1.00 0.00 O ATOM 382 CB PRO X 24 -14.119 -0.358 -2.813 1.00 0.00 C ATOM 383 CG PRO X 24 -12.898 -1.226 -2.745 1.00 0.00 C ATOM 384 CD PRO X 24 -11.935 -0.622 -1.755 1.00 0.00 C ATOM 0 HA PRO X 24 -14.502 1.523 -1.744 1.00 0.00 H new ATOM 0 HB2 PRO X 24 -15.027 -0.961 -2.821 1.00 0.00 H new ATOM 0 HB3 PRO X 24 -14.124 0.238 -3.726 1.00 0.00 H new ATOM 0 HG2 PRO X 24 -13.169 -2.237 -2.441 1.00 0.00 H new ATOM 0 HG3 PRO X 24 -12.433 -1.302 -3.728 1.00 0.00 H new ATOM 0 HD2 PRO X 24 -11.712 -1.316 -0.945 1.00 0.00 H new ATOM 0 HD3 PRO X 24 -10.986 -0.370 -2.228 1.00 0.00 H new ATOM 392 N PRO X 25 -16.167 0.201 -0.405 1.00 0.00 N ATOM 393 CA PRO X 25 -17.057 -0.327 0.669 1.00 0.00 C ATOM 394 C PRO X 25 -17.328 -1.827 0.464 1.00 0.00 C ATOM 395 O PRO X 25 -16.814 -2.437 -0.457 1.00 0.00 O ATOM 396 CB PRO X 25 -18.338 0.488 0.501 1.00 0.00 C ATOM 397 CG PRO X 25 -18.347 0.920 -0.928 1.00 0.00 C ATOM 398 CD PRO X 25 -16.917 1.007 -1.382 1.00 0.00 C ATOM 0 HA PRO X 25 -16.625 -0.236 1.665 1.00 0.00 H new ATOM 0 HB2 PRO X 25 -19.218 -0.110 0.736 1.00 0.00 H new ATOM 0 HB3 PRO X 25 -18.348 1.347 1.172 1.00 0.00 H new ATOM 0 HG2 PRO X 25 -18.901 0.209 -1.540 1.00 0.00 H new ATOM 0 HG3 PRO X 25 -18.842 1.885 -1.034 1.00 0.00 H new ATOM 0 HD2 PRO X 25 -16.798 0.617 -2.393 1.00 0.00 H new ATOM 0 HD3 PRO X 25 -16.568 2.039 -1.396 1.00 0.00 H new ATOM 406 N ARG X 26 -18.136 -2.419 1.315 1.00 0.00 N ATOM 407 CA ARG X 26 -18.453 -3.877 1.179 1.00 0.00 C ATOM 408 C ARG X 26 -19.414 -4.084 -0.004 1.00 0.00 C ATOM 409 O ARG X 26 -19.048 -4.685 -0.996 1.00 0.00 O ATOM 410 CB ARG X 26 -19.092 -4.293 2.515 1.00 0.00 C ATOM 411 CG ARG X 26 -19.199 -5.821 2.594 1.00 0.00 C ATOM 412 CD ARG X 26 -20.295 -6.218 3.591 1.00 0.00 C ATOM 413 NE ARG X 26 -19.606 -6.362 4.908 1.00 0.00 N ATOM 414 CZ ARG X 26 -19.660 -7.497 5.556 1.00 0.00 C ATOM 415 NH1 ARG X 26 -20.660 -7.736 6.366 1.00 0.00 N ATOM 416 NH2 ARG X 26 -18.714 -8.386 5.392 1.00 0.00 N ATOM 0 H ARG X 26 -18.590 -1.952 2.100 1.00 0.00 H new ATOM 0 HA ARG X 26 -17.570 -4.483 0.976 1.00 0.00 H new ATOM 0 HB2 ARG X 26 -18.493 -3.919 3.346 1.00 0.00 H new ATOM 0 HB3 ARG X 26 -20.082 -3.846 2.609 1.00 0.00 H new ATOM 0 HG2 ARG X 26 -19.426 -6.230 1.609 1.00 0.00 H new ATOM 0 HG3 ARG X 26 -18.244 -6.245 2.903 1.00 0.00 H new ATOM 0 HD2 ARG X 26 -21.076 -5.459 3.638 1.00 0.00 H new ATOM 0 HD3 ARG X 26 -20.775 -7.151 3.295 1.00 0.00 H new ATOM 0 HE ARG X 26 -19.092 -5.574 5.303 1.00 0.00 H new ATOM 0 HH11 ARG X 26 -21.394 -7.038 6.490 1.00 0.00 H new ATOM 0 HH12 ARG X 26 -20.706 -8.620 6.873 1.00 0.00 H new ATOM 0 HH21 ARG X 26 -17.937 -8.193 4.760 1.00 0.00 H new ATOM 0 HH22 ARG X 26 -18.754 -9.272 5.896 1.00 0.00 H new ATOM 430 N ALA X 27 -20.631 -3.587 0.092 1.00 0.00 N ATOM 431 CA ALA X 27 -21.619 -3.748 -1.027 1.00 0.00 C ATOM 432 C ALA X 27 -22.790 -2.756 -0.880 1.00 0.00 C ATOM 433 O ALA X 27 -23.942 -3.124 -1.041 1.00 0.00 O ATOM 434 CB ALA X 27 -22.113 -5.195 -0.921 1.00 0.00 C ATOM 0 H ALA X 27 -20.982 -3.075 0.902 1.00 0.00 H new ATOM 0 HA ALA X 27 -21.167 -3.542 -1.997 1.00 0.00 H new ATOM 0 HB1 ALA X 27 -22.841 -5.390 -1.709 1.00 0.00 H new ATOM 0 HB2 ALA X 27 -21.269 -5.876 -1.030 1.00 0.00 H new ATOM 0 HB3 ALA X 27 -22.580 -5.350 0.051 1.00 0.00 H new ATOM 440 N TYR X 28 -22.511 -1.505 -0.577 1.00 0.00 N ATOM 441 CA TYR X 28 -23.614 -0.500 -0.422 1.00 0.00 C ATOM 442 C TYR X 28 -23.095 0.935 -0.611 1.00 0.00 C ATOM 443 O TYR X 28 -23.494 1.613 -1.540 1.00 0.00 O ATOM 444 CB TYR X 28 -24.164 -0.708 0.995 1.00 0.00 C ATOM 445 CG TYR X 28 -25.673 -0.629 0.969 1.00 0.00 C ATOM 446 CD1 TYR X 28 -26.429 -1.780 0.716 1.00 0.00 C ATOM 447 CD2 TYR X 28 -26.315 0.593 1.197 1.00 0.00 C ATOM 448 CE1 TYR X 28 -27.826 -1.708 0.690 1.00 0.00 C ATOM 449 CE2 TYR X 28 -27.712 0.665 1.171 1.00 0.00 C ATOM 450 CZ TYR X 28 -28.468 -0.486 0.918 1.00 0.00 C ATOM 451 OH TYR X 28 -29.845 -0.415 0.893 1.00 0.00 O ATOM 0 H TYR X 28 -21.570 -1.140 -0.431 1.00 0.00 H new ATOM 0 HA TYR X 28 -24.388 -0.638 -1.177 1.00 0.00 H new ATOM 0 HB2 TYR X 28 -23.847 -1.677 1.381 1.00 0.00 H new ATOM 0 HB3 TYR X 28 -23.761 0.050 1.667 1.00 0.00 H new ATOM 0 HD1 TYR X 28 -25.934 -2.724 0.541 1.00 0.00 H new ATOM 0 HD2 TYR X 28 -25.732 1.481 1.393 1.00 0.00 H new ATOM 0 HE1 TYR X 28 -28.409 -2.596 0.494 1.00 0.00 H new ATOM 0 HE2 TYR X 28 -28.207 1.609 1.346 1.00 0.00 H new ATOM 0 HH TYR X 28 -30.128 0.506 1.072 1.00 0.00 H new ATOM 461 N ALA X 29 -22.221 1.400 0.257 1.00 0.00 N ATOM 462 CA ALA X 29 -21.679 2.796 0.132 1.00 0.00 C ATOM 463 C ALA X 29 -20.415 2.976 0.989 1.00 0.00 C ATOM 464 O ALA X 29 -20.362 2.419 2.076 1.00 0.00 O ATOM 465 CB ALA X 29 -22.797 3.713 0.638 1.00 0.00 C ATOM 466 OXT ALA X 29 -19.519 3.675 0.540 1.00 0.00 O ATOM 0 H ALA X 29 -21.859 0.870 1.050 1.00 0.00 H new ATOM 0 HA ALA X 29 -21.395 3.022 -0.896 1.00 0.00 H new ATOM 0 HB1 ALA X 29 -22.472 4.752 0.576 1.00 0.00 H new ATOM 0 HB2 ALA X 29 -23.687 3.574 0.024 1.00 0.00 H new ATOM 0 HB3 ALA X 29 -23.029 3.467 1.674 1.00 0.00 H new TER 472 ALA X 29