USER MOD reduce.3.24.130724 H: found=0, std=0, add=201, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 200 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 : A 1 ARG N :NH3+ -111:sc= 0.44! (180deg=-2.05!) USER MOD Single : A 5 TYR OH : rot 180:sc= 0 USER MOD Single : A 7 TYR OH : rot 180:sc= 0 USER MOD Single : A 17 TYR OH : rot 180:sc=-0.00276 USER MOD ----------------------------------------------------------------- ATOM 1 N ARG A 1 -16.364 1.914 -0.496 1.00 0.00 N ATOM 2 CA ARG A 1 -16.132 1.524 0.884 1.00 0.00 C ATOM 3 C ARG A 1 -15.382 0.192 0.940 1.00 0.00 C ATOM 4 O ARG A 1 -15.902 -0.796 1.457 1.00 0.00 O ATOM 5 CB ARG A 1 -17.450 1.392 1.649 1.00 0.00 C ATOM 6 CG ARG A 1 -18.314 0.273 1.063 1.00 0.00 C ATOM 7 CD ARG A 1 -19.579 0.840 0.415 1.00 0.00 C ATOM 8 NE ARG A 1 -20.517 1.309 1.460 1.00 0.00 N ATOM 9 CZ ARG A 1 -21.303 0.492 2.193 1.00 0.00 C ATOM 10 NH1 ARG A 1 -21.271 -0.844 2.000 1.00 0.00 N ATOM 11 NH2 ARG A 1 -22.104 1.019 3.100 1.00 0.00 N ATOM 0 H1 ARG A 1 -15.785 2.747 -0.723 1.00 0.00 H new ATOM 0 H2 ARG A 1 -16.104 1.129 -1.127 1.00 0.00 H new ATOM 0 H3 ARG A 1 -17.369 2.145 -0.627 1.00 0.00 H new ATOM 0 HA ARG A 1 -15.531 2.304 1.352 1.00 0.00 H new ATOM 0 HB2 ARG A 1 -17.246 1.186 2.700 1.00 0.00 H new ATOM 0 HB3 ARG A 1 -17.994 2.336 1.609 1.00 0.00 H new ATOM 0 HG2 ARG A 1 -17.740 -0.285 0.323 1.00 0.00 H new ATOM 0 HG3 ARG A 1 -18.588 -0.430 1.850 1.00 0.00 H new ATOM 0 HD2 ARG A 1 -19.319 1.665 -0.249 1.00 0.00 H new ATOM 0 HD3 ARG A 1 -20.057 0.076 -0.198 1.00 0.00 H new ATOM 0 HE ARG A 1 -20.573 2.312 1.637 1.00 0.00 H new ATOM 0 HH11 ARG A 1 -20.650 -1.243 1.296 1.00 0.00 H new ATOM 0 HH12 ARG A 1 -21.868 -1.454 2.558 1.00 0.00 H new ATOM 0 HH21 ARG A 1 -22.123 2.029 3.239 1.00 0.00 H new ATOM 0 HH22 ARG A 1 -22.704 0.416 3.662 1.00 0.00 H new ATOM 27 N TRP A 2 -14.172 0.207 0.400 1.00 0.00 N ATOM 28 CA TRP A 2 -13.345 -0.988 0.382 1.00 0.00 C ATOM 29 C TRP A 2 -11.880 -0.550 0.430 1.00 0.00 C ATOM 30 O TRP A 2 -11.557 0.587 0.090 1.00 0.00 O ATOM 31 CB TRP A 2 -13.669 -1.860 -0.832 1.00 0.00 C ATOM 32 CG TRP A 2 -12.828 -1.540 -2.070 1.00 0.00 C ATOM 33 CD1 TRP A 2 -11.865 -2.287 -2.628 1.00 0.00 C ATOM 34 CD2 TRP A 2 -12.915 -0.352 -2.885 1.00 0.00 C ATOM 35 NE1 TRP A 2 -11.327 -1.669 -3.739 1.00 0.00 N ATOM 36 CE2 TRP A 2 -11.986 -0.456 -3.900 1.00 0.00 C ATOM 37 CE3 TRP A 2 -13.751 0.772 -2.768 1.00 0.00 C ATOM 38 CZ2 TRP A 2 -11.805 0.531 -4.876 1.00 0.00 C ATOM 39 CZ3 TRP A 2 -13.557 1.749 -3.751 1.00 0.00 C ATOM 40 CH2 TRP A 2 -12.626 1.661 -4.780 1.00 0.00 C ATOM 0 H TRP A 2 -13.744 1.028 -0.028 1.00 0.00 H new ATOM 0 HA TRP A 2 -13.550 -1.612 1.252 1.00 0.00 H new ATOM 0 HB2 TRP A 2 -13.521 -2.906 -0.565 1.00 0.00 H new ATOM 0 HB3 TRP A 2 -14.724 -1.741 -1.081 1.00 0.00 H new ATOM 0 HD1 TRP A 2 -11.550 -3.251 -2.256 1.00 0.00 H new ATOM 0 HE1 TRP A 2 -10.583 -2.035 -4.333 1.00 0.00 H new ATOM 0 HE3 TRP A 2 -14.485 0.874 -1.982 1.00 0.00 H new ATOM 0 HZ2 TRP A 2 -11.071 0.426 -5.661 1.00 0.00 H new ATOM 0 HZ3 TRP A 2 -14.174 2.634 -3.707 1.00 0.00 H new ATOM 0 HH2 TRP A 2 -12.537 2.460 -5.501 1.00 0.00 H new ATOM 51 N CYS A 3 -11.033 -1.475 0.855 1.00 0.00 N ATOM 52 CA CYS A 3 -9.609 -1.199 0.952 1.00 0.00 C ATOM 53 C CYS A 3 -8.854 -2.303 0.210 1.00 0.00 C ATOM 54 O CYS A 3 -9.316 -3.441 0.146 1.00 0.00 O ATOM 55 CB CYS A 3 -9.155 -1.076 2.408 1.00 0.00 C ATOM 56 SG CYS A 3 -10.283 -0.119 3.486 1.00 0.00 S ATOM 0 H CYS A 3 -11.305 -2.417 1.136 1.00 0.00 H new ATOM 0 HA CYS A 3 -9.390 -0.237 0.489 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -9.040 -2.077 2.824 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -8.171 -0.607 2.429 1.00 0.00 H new ATOM 61 N VAL A 4 -7.705 -1.928 -0.332 1.00 0.00 N ATOM 62 CA VAL A 4 -6.881 -2.873 -1.068 1.00 0.00 C ATOM 63 C VAL A 4 -5.411 -2.650 -0.706 1.00 0.00 C ATOM 64 O VAL A 4 -5.017 -1.541 -0.350 1.00 0.00 O ATOM 65 CB VAL A 4 -7.153 -2.747 -2.568 1.00 0.00 C ATOM 66 CG1 VAL A 4 -8.649 -2.870 -2.866 1.00 0.00 C ATOM 67 CG2 VAL A 4 -6.590 -1.436 -3.119 1.00 0.00 C ATOM 0 H VAL A 4 -7.325 -0.983 -0.277 1.00 0.00 H new ATOM 0 HA VAL A 4 -7.133 -3.897 -0.791 1.00 0.00 H new ATOM 0 HB VAL A 4 -6.643 -3.568 -3.071 1.00 0.00 H new ATOM 0 HG11 VAL A 4 -8.815 -2.777 -3.939 1.00 0.00 H new ATOM 0 HG12 VAL A 4 -9.009 -3.841 -2.526 1.00 0.00 H new ATOM 0 HG13 VAL A 4 -9.190 -2.080 -2.345 1.00 0.00 H new ATOM 0 HG21 VAL A 4 -6.797 -1.372 -4.187 1.00 0.00 H new ATOM 0 HG22 VAL A 4 -7.058 -0.595 -2.607 1.00 0.00 H new ATOM 0 HG23 VAL A 4 -5.513 -1.406 -2.956 1.00 0.00 H new ATOM 77 N TYR A 5 -4.640 -3.723 -0.809 1.00 0.00 N ATOM 78 CA TYR A 5 -3.223 -3.659 -0.498 1.00 0.00 C ATOM 79 C TYR A 5 -2.389 -3.490 -1.769 1.00 0.00 C ATOM 80 O TYR A 5 -2.683 -4.103 -2.794 1.00 0.00 O ATOM 81 CB TYR A 5 -2.873 -4.998 0.154 1.00 0.00 C ATOM 82 CG TYR A 5 -4.021 -5.621 0.951 1.00 0.00 C ATOM 83 CD1 TYR A 5 -4.921 -4.811 1.613 1.00 0.00 C ATOM 84 CD2 TYR A 5 -4.157 -6.993 1.008 1.00 0.00 C ATOM 85 CE1 TYR A 5 -6.001 -5.397 2.363 1.00 0.00 C ATOM 86 CE2 TYR A 5 -5.237 -7.580 1.758 1.00 0.00 C ATOM 87 CZ TYR A 5 -6.106 -6.752 2.398 1.00 0.00 C ATOM 88 OH TYR A 5 -7.127 -7.306 3.107 1.00 0.00 O ATOM 0 H TYR A 5 -4.971 -4.642 -1.104 1.00 0.00 H new ATOM 0 HA TYR A 5 -3.011 -2.810 0.152 1.00 0.00 H new ATOM 0 HB2 TYR A 5 -2.561 -5.698 -0.622 1.00 0.00 H new ATOM 0 HB3 TYR A 5 -2.019 -4.856 0.817 1.00 0.00 H new ATOM 0 HD1 TYR A 5 -4.815 -3.737 1.568 1.00 0.00 H new ATOM 0 HD2 TYR A 5 -3.453 -7.627 0.490 1.00 0.00 H new ATOM 0 HE1 TYR A 5 -6.712 -4.774 2.886 1.00 0.00 H new ATOM 0 HE2 TYR A 5 -5.354 -8.652 1.811 1.00 0.00 H new ATOM 0 HH TYR A 5 -7.078 -8.283 3.042 1.00 0.00 H new ATOM 98 N ALA A 6 -1.365 -2.657 -1.661 1.00 0.00 N ATOM 99 CA ALA A 6 -0.486 -2.400 -2.789 1.00 0.00 C ATOM 100 C ALA A 6 0.916 -2.071 -2.274 1.00 0.00 C ATOM 101 O ALA A 6 1.081 -1.675 -1.121 1.00 0.00 O ATOM 102 CB ALA A 6 -1.071 -1.276 -3.647 1.00 0.00 C ATOM 0 H ALA A 6 -1.124 -2.151 -0.809 1.00 0.00 H new ATOM 0 HA ALA A 6 -0.405 -3.284 -3.421 1.00 0.00 H new ATOM 0 HB1 ALA A 6 -0.411 -1.083 -4.493 1.00 0.00 H new ATOM 0 HB2 ALA A 6 -2.054 -1.572 -4.013 1.00 0.00 H new ATOM 0 HB3 ALA A 6 -1.165 -0.371 -3.047 1.00 0.00 H new ATOM 108 N TYR A 7 1.892 -2.248 -3.152 1.00 0.00 N ATOM 109 CA TYR A 7 3.275 -1.975 -2.801 1.00 0.00 C ATOM 110 C TYR A 7 3.745 -0.652 -3.409 1.00 0.00 C ATOM 111 O TYR A 7 3.291 -0.264 -4.485 1.00 0.00 O ATOM 112 CB TYR A 7 4.096 -3.118 -3.399 1.00 0.00 C ATOM 113 CG TYR A 7 3.448 -4.496 -3.248 1.00 0.00 C ATOM 114 CD1 TYR A 7 3.133 -4.976 -1.993 1.00 0.00 C ATOM 115 CD2 TYR A 7 3.178 -5.258 -4.367 1.00 0.00 C ATOM 116 CE1 TYR A 7 2.523 -6.273 -1.851 1.00 0.00 C ATOM 117 CE2 TYR A 7 2.567 -6.554 -4.225 1.00 0.00 C ATOM 118 CZ TYR A 7 2.270 -6.998 -2.974 1.00 0.00 C ATOM 119 OH TYR A 7 1.693 -8.222 -2.839 1.00 0.00 O ATOM 0 H TYR A 7 1.752 -2.578 -4.107 1.00 0.00 H new ATOM 0 HA TYR A 7 3.388 -1.901 -1.719 1.00 0.00 H new ATOM 0 HB2 TYR A 7 4.259 -2.919 -4.458 1.00 0.00 H new ATOM 0 HB3 TYR A 7 5.076 -3.135 -2.923 1.00 0.00 H new ATOM 0 HD1 TYR A 7 3.344 -4.379 -1.118 1.00 0.00 H new ATOM 0 HD2 TYR A 7 3.425 -4.882 -5.349 1.00 0.00 H new ATOM 0 HE1 TYR A 7 2.272 -6.661 -0.875 1.00 0.00 H new ATOM 0 HE2 TYR A 7 2.349 -7.160 -5.092 1.00 0.00 H new ATOM 0 HH TYR A 7 1.570 -8.625 -3.724 1.00 0.00 H new ATOM 129 N VAL A 8 4.648 0.004 -2.695 1.00 0.00 N ATOM 130 CA VAL A 8 5.184 1.275 -3.152 1.00 0.00 C ATOM 131 C VAL A 8 6.690 1.313 -2.887 1.00 0.00 C ATOM 132 O VAL A 8 7.199 0.550 -2.066 1.00 0.00 O ATOM 133 CB VAL A 8 4.431 2.429 -2.488 1.00 0.00 C ATOM 134 CG1 VAL A 8 4.353 2.233 -0.973 1.00 0.00 C ATOM 135 CG2 VAL A 8 5.072 3.774 -2.835 1.00 0.00 C ATOM 0 H VAL A 8 5.022 -0.321 -1.803 1.00 0.00 H new ATOM 0 HA VAL A 8 5.040 1.386 -4.227 1.00 0.00 H new ATOM 0 HB VAL A 8 3.413 2.433 -2.878 1.00 0.00 H new ATOM 0 HG11 VAL A 8 3.813 3.067 -0.526 1.00 0.00 H new ATOM 0 HG12 VAL A 8 3.830 1.302 -0.753 1.00 0.00 H new ATOM 0 HG13 VAL A 8 5.361 2.190 -0.559 1.00 0.00 H new ATOM 0 HG21 VAL A 8 4.517 4.577 -2.350 1.00 0.00 H new ATOM 0 HG22 VAL A 8 6.105 3.785 -2.487 1.00 0.00 H new ATOM 0 HG23 VAL A 8 5.051 3.919 -3.915 1.00 0.00 H new ATOM 145 N ARG A 9 7.361 2.208 -3.596 1.00 0.00 N ATOM 146 CA ARG A 9 8.799 2.356 -3.447 1.00 0.00 C ATOM 147 C ARG A 9 9.118 3.419 -2.395 1.00 0.00 C ATOM 148 O ARG A 9 8.948 4.612 -2.641 1.00 0.00 O ATOM 149 CB ARG A 9 9.452 2.749 -4.774 1.00 0.00 C ATOM 150 CG ARG A 9 10.754 3.517 -4.537 1.00 0.00 C ATOM 151 CD ARG A 9 11.721 3.333 -5.709 1.00 0.00 C ATOM 152 NE ARG A 9 12.415 2.031 -5.592 1.00 0.00 N ATOM 153 CZ ARG A 9 13.472 1.667 -6.350 1.00 0.00 C ATOM 154 NH1 ARG A 9 13.965 2.504 -7.287 1.00 0.00 N ATOM 155 NH2 ARG A 9 14.016 0.479 -6.160 1.00 0.00 N ATOM 0 H ARG A 9 6.936 2.838 -4.276 1.00 0.00 H new ATOM 0 HA ARG A 9 9.200 1.394 -3.128 1.00 0.00 H new ATOM 0 HB2 ARG A 9 9.655 1.854 -5.363 1.00 0.00 H new ATOM 0 HB3 ARG A 9 8.764 3.363 -5.355 1.00 0.00 H new ATOM 0 HG2 ARG A 9 10.536 4.577 -4.404 1.00 0.00 H new ATOM 0 HG3 ARG A 9 11.223 3.170 -3.616 1.00 0.00 H new ATOM 0 HD2 ARG A 9 11.176 3.381 -6.652 1.00 0.00 H new ATOM 0 HD3 ARG A 9 12.450 4.143 -5.721 1.00 0.00 H new ATOM 0 HE ARG A 9 12.074 1.368 -4.896 1.00 0.00 H new ATOM 0 HH11 ARG A 9 13.539 3.420 -7.427 1.00 0.00 H new ATOM 0 HH12 ARG A 9 14.764 2.220 -7.855 1.00 0.00 H new ATOM 0 HH21 ARG A 9 13.637 -0.148 -5.450 1.00 0.00 H new ATOM 0 HH22 ARG A 9 14.815 0.188 -6.724 1.00 0.00 H new ATOM 169 N ILE A 10 9.574 2.949 -1.243 1.00 0.00 N ATOM 170 CA ILE A 10 9.917 3.844 -0.152 1.00 0.00 C ATOM 171 C ILE A 10 11.316 3.499 0.364 1.00 0.00 C ATOM 172 O ILE A 10 11.602 2.341 0.664 1.00 0.00 O ATOM 173 CB ILE A 10 8.836 3.810 0.930 1.00 0.00 C ATOM 174 CG1 ILE A 10 7.574 4.540 0.468 1.00 0.00 C ATOM 175 CG2 ILE A 10 9.367 4.365 2.253 1.00 0.00 C ATOM 176 CD1 ILE A 10 7.349 5.817 1.281 1.00 0.00 C ATOM 0 H ILE A 10 9.714 1.959 -1.042 1.00 0.00 H new ATOM 0 HA ILE A 10 9.951 4.876 -0.502 1.00 0.00 H new ATOM 0 HB ILE A 10 8.560 2.770 1.104 1.00 0.00 H new ATOM 0 HG12 ILE A 10 7.660 4.789 -0.590 1.00 0.00 H new ATOM 0 HG13 ILE A 10 6.711 3.882 0.571 1.00 0.00 H new ATOM 0 HG21 ILE A 10 8.579 4.329 3.005 1.00 0.00 H new ATOM 0 HG22 ILE A 10 10.213 3.764 2.586 1.00 0.00 H new ATOM 0 HG23 ILE A 10 9.688 5.397 2.112 1.00 0.00 H new ATOM 0 HD11 ILE A 10 6.445 6.316 0.932 1.00 0.00 H new ATOM 0 HD12 ILE A 10 7.239 5.563 2.335 1.00 0.00 H new ATOM 0 HD13 ILE A 10 8.203 6.483 1.156 1.00 0.00 H new ATOM 188 N ARG A 11 12.149 4.525 0.453 1.00 0.00 N ATOM 189 CA ARG A 11 13.510 4.345 0.928 1.00 0.00 C ATOM 190 C ARG A 11 14.282 3.416 -0.012 1.00 0.00 C ATOM 191 O ARG A 11 15.108 2.622 0.434 1.00 0.00 O ATOM 192 CB ARG A 11 13.528 3.758 2.340 1.00 0.00 C ATOM 193 CG ARG A 11 13.504 4.867 3.395 1.00 0.00 C ATOM 194 CD ARG A 11 12.839 4.382 4.685 1.00 0.00 C ATOM 195 NE ARG A 11 13.755 4.579 5.831 1.00 0.00 N ATOM 196 CZ ARG A 11 14.156 5.787 6.280 1.00 0.00 C ATOM 197 NH1 ARG A 11 13.725 6.918 5.682 1.00 0.00 N ATOM 198 NH2 ARG A 11 14.977 5.846 7.312 1.00 0.00 N ATOM 0 H ARG A 11 11.908 5.484 0.204 1.00 0.00 H new ATOM 0 HA ARG A 11 13.986 5.325 0.948 1.00 0.00 H new ATOM 0 HB2 ARG A 11 12.668 3.103 2.476 1.00 0.00 H new ATOM 0 HB3 ARG A 11 14.420 3.145 2.472 1.00 0.00 H new ATOM 0 HG2 ARG A 11 14.522 5.194 3.607 1.00 0.00 H new ATOM 0 HG3 ARG A 11 12.966 5.732 3.007 1.00 0.00 H new ATOM 0 HD2 ARG A 11 11.911 4.928 4.853 1.00 0.00 H new ATOM 0 HD3 ARG A 11 12.577 3.328 4.595 1.00 0.00 H new ATOM 0 HE ARG A 11 14.105 3.750 6.311 1.00 0.00 H new ATOM 0 HH11 ARG A 11 13.091 6.864 4.885 1.00 0.00 H new ATOM 0 HH12 ARG A 11 14.033 7.827 6.028 1.00 0.00 H new ATOM 0 HH21 ARG A 11 15.299 4.987 7.758 1.00 0.00 H new ATOM 0 HH22 ARG A 11 15.290 6.751 7.664 1.00 0.00 H new ATOM 212 N GLY A 12 13.985 3.547 -1.297 1.00 0.00 N ATOM 213 CA GLY A 12 14.640 2.729 -2.304 1.00 0.00 C ATOM 214 C GLY A 12 14.309 1.249 -2.108 1.00 0.00 C ATOM 215 O GLY A 12 14.985 0.380 -2.657 1.00 0.00 O ATOM 0 H GLY A 12 13.300 4.207 -1.664 1.00 0.00 H new ATOM 0 HA2 GLY A 12 14.325 3.047 -3.298 1.00 0.00 H new ATOM 0 HA3 GLY A 12 15.719 2.874 -2.250 1.00 0.00 H new ATOM 218 N VAL A 13 13.268 1.006 -1.324 1.00 0.00 N ATOM 219 CA VAL A 13 12.839 -0.354 -1.049 1.00 0.00 C ATOM 220 C VAL A 13 11.352 -0.493 -1.384 1.00 0.00 C ATOM 221 O VAL A 13 10.640 0.504 -1.485 1.00 0.00 O ATOM 222 CB VAL A 13 13.162 -0.722 0.400 1.00 0.00 C ATOM 223 CG1 VAL A 13 13.237 -2.240 0.577 1.00 0.00 C ATOM 224 CG2 VAL A 13 14.459 -0.053 0.860 1.00 0.00 C ATOM 0 H VAL A 13 12.709 1.729 -0.871 1.00 0.00 H new ATOM 0 HA VAL A 13 13.381 -1.060 -1.678 1.00 0.00 H new ATOM 0 HB VAL A 13 12.352 -0.351 1.028 1.00 0.00 H new ATOM 0 HG11 VAL A 13 13.468 -2.474 1.616 1.00 0.00 H new ATOM 0 HG12 VAL A 13 12.279 -2.685 0.309 1.00 0.00 H new ATOM 0 HG13 VAL A 13 14.018 -2.643 -0.068 1.00 0.00 H new ATOM 0 HG21 VAL A 13 14.665 -0.331 1.893 1.00 0.00 H new ATOM 0 HG22 VAL A 13 15.282 -0.380 0.225 1.00 0.00 H new ATOM 0 HG23 VAL A 13 14.355 1.030 0.790 1.00 0.00 H new ATOM 234 N LEU A 14 10.929 -1.738 -1.547 1.00 0.00 N ATOM 235 CA LEU A 14 9.540 -2.020 -1.868 1.00 0.00 C ATOM 236 C LEU A 14 8.804 -2.446 -0.596 1.00 0.00 C ATOM 237 O LEU A 14 9.092 -3.500 -0.031 1.00 0.00 O ATOM 238 CB LEU A 14 9.450 -3.042 -3.002 1.00 0.00 C ATOM 239 CG LEU A 14 8.188 -2.976 -3.865 1.00 0.00 C ATOM 240 CD1 LEU A 14 7.265 -1.847 -3.402 1.00 0.00 C ATOM 241 CD2 LEU A 14 8.543 -2.855 -5.348 1.00 0.00 C ATOM 0 H LEU A 14 11.523 -2.563 -1.463 1.00 0.00 H new ATOM 0 HA LEU A 14 9.044 -1.123 -2.238 1.00 0.00 H new ATOM 0 HB2 LEU A 14 10.317 -2.913 -3.650 1.00 0.00 H new ATOM 0 HB3 LEU A 14 9.520 -4.041 -2.571 1.00 0.00 H new ATOM 0 HG LEU A 14 7.640 -3.910 -3.741 1.00 0.00 H new ATOM 0 HD11 LEU A 14 6.376 -1.822 -4.032 1.00 0.00 H new ATOM 0 HD12 LEU A 14 6.971 -2.019 -2.366 1.00 0.00 H new ATOM 0 HD13 LEU A 14 7.789 -0.894 -3.477 1.00 0.00 H new ATOM 0 HD21 LEU A 14 7.628 -2.810 -5.939 1.00 0.00 H new ATOM 0 HD22 LEU A 14 9.125 -1.947 -5.510 1.00 0.00 H new ATOM 0 HD23 LEU A 14 9.130 -3.721 -5.654 1.00 0.00 H new ATOM 253 N VAL A 15 7.867 -1.605 -0.183 1.00 0.00 N ATOM 254 CA VAL A 15 7.087 -1.881 1.011 1.00 0.00 C ATOM 255 C VAL A 15 5.608 -1.996 0.634 1.00 0.00 C ATOM 256 O VAL A 15 5.146 -1.329 -0.290 1.00 0.00 O ATOM 257 CB VAL A 15 7.352 -0.808 2.069 1.00 0.00 C ATOM 258 CG1 VAL A 15 7.122 -1.359 3.478 1.00 0.00 C ATOM 259 CG2 VAL A 15 8.764 -0.237 1.928 1.00 0.00 C ATOM 0 H VAL A 15 7.631 -0.732 -0.654 1.00 0.00 H new ATOM 0 HA VAL A 15 7.386 -2.833 1.450 1.00 0.00 H new ATOM 0 HB VAL A 15 6.644 0.005 1.907 1.00 0.00 H new ATOM 0 HG11 VAL A 15 7.317 -0.576 4.211 1.00 0.00 H new ATOM 0 HG12 VAL A 15 6.090 -1.696 3.573 1.00 0.00 H new ATOM 0 HG13 VAL A 15 7.795 -2.198 3.655 1.00 0.00 H new ATOM 0 HG21 VAL A 15 8.927 0.524 2.692 1.00 0.00 H new ATOM 0 HG22 VAL A 15 9.494 -1.037 2.051 1.00 0.00 H new ATOM 0 HG23 VAL A 15 8.879 0.210 0.941 1.00 0.00 H new ATOM 269 N ARG A 16 4.908 -2.847 1.370 1.00 0.00 N ATOM 270 CA ARG A 16 3.491 -3.057 1.124 1.00 0.00 C ATOM 271 C ARG A 16 2.654 -2.180 2.057 1.00 0.00 C ATOM 272 O ARG A 16 3.064 -1.897 3.182 1.00 0.00 O ATOM 273 CB ARG A 16 3.108 -4.524 1.334 1.00 0.00 C ATOM 274 CG ARG A 16 4.286 -5.448 1.021 1.00 0.00 C ATOM 275 CD ARG A 16 3.831 -6.907 0.937 1.00 0.00 C ATOM 276 NE ARG A 16 4.529 -7.715 1.962 1.00 0.00 N ATOM 277 CZ ARG A 16 4.600 -9.063 1.944 1.00 0.00 C ATOM 278 NH1 ARG A 16 4.015 -9.766 0.952 1.00 0.00 N ATOM 279 NH2 ARG A 16 5.249 -9.682 2.912 1.00 0.00 N ATOM 0 H ARG A 16 5.295 -3.399 2.136 1.00 0.00 H new ATOM 0 HA ARG A 16 3.290 -2.785 0.088 1.00 0.00 H new ATOM 0 HB2 ARG A 16 2.786 -4.676 2.364 1.00 0.00 H new ATOM 0 HB3 ARG A 16 2.262 -4.778 0.695 1.00 0.00 H new ATOM 0 HG2 ARG A 16 4.745 -5.151 0.078 1.00 0.00 H new ATOM 0 HG3 ARG A 16 5.049 -5.345 1.793 1.00 0.00 H new ATOM 0 HD2 ARG A 16 2.753 -6.969 1.085 1.00 0.00 H new ATOM 0 HD3 ARG A 16 4.040 -7.305 -0.056 1.00 0.00 H new ATOM 0 HE ARG A 16 4.985 -7.222 2.730 1.00 0.00 H new ATOM 0 HH11 ARG A 16 3.515 -9.279 0.208 1.00 0.00 H new ATOM 0 HH12 ARG A 16 4.073 -10.784 0.946 1.00 0.00 H new ATOM 0 HH21 ARG A 16 5.687 -9.142 3.658 1.00 0.00 H new ATOM 0 HH22 ARG A 16 5.312 -10.700 2.914 1.00 0.00 H new ATOM 293 N TYR A 17 1.497 -1.775 1.556 1.00 0.00 N ATOM 294 CA TYR A 17 0.599 -0.935 2.331 1.00 0.00 C ATOM 295 C TYR A 17 -0.860 -1.188 1.943 1.00 0.00 C ATOM 296 O TYR A 17 -1.134 -1.856 0.947 1.00 0.00 O ATOM 297 CB TYR A 17 0.964 0.509 1.981 1.00 0.00 C ATOM 298 CG TYR A 17 0.679 0.887 0.526 1.00 0.00 C ATOM 299 CD1 TYR A 17 1.650 0.705 -0.437 1.00 0.00 C ATOM 300 CD2 TYR A 17 -0.549 1.411 0.178 1.00 0.00 C ATOM 301 CE1 TYR A 17 1.382 1.062 -1.806 1.00 0.00 C ATOM 302 CE2 TYR A 17 -0.817 1.768 -1.191 1.00 0.00 C ATOM 303 CZ TYR A 17 0.162 1.576 -2.116 1.00 0.00 C ATOM 304 OH TYR A 17 -0.092 1.912 -3.409 1.00 0.00 O ATOM 0 H TYR A 17 1.160 -2.013 0.623 1.00 0.00 H new ATOM 0 HA TYR A 17 0.700 -1.145 3.396 1.00 0.00 H new ATOM 0 HB2 TYR A 17 0.410 1.182 2.636 1.00 0.00 H new ATOM 0 HB3 TYR A 17 2.023 0.665 2.186 1.00 0.00 H new ATOM 0 HD1 TYR A 17 2.611 0.295 -0.164 1.00 0.00 H new ATOM 0 HD2 TYR A 17 -1.309 1.553 0.932 1.00 0.00 H new ATOM 0 HE1 TYR A 17 2.133 0.925 -2.570 1.00 0.00 H new ATOM 0 HE2 TYR A 17 -1.774 2.179 -1.477 1.00 0.00 H new ATOM 0 HH TYR A 17 -1.003 2.265 -3.482 1.00 0.00 H new ATOM 314 N ARG A 18 -1.757 -0.641 2.750 1.00 0.00 N ATOM 315 CA ARG A 18 -3.180 -0.799 2.504 1.00 0.00 C ATOM 316 C ARG A 18 -3.874 0.564 2.510 1.00 0.00 C ATOM 317 O ARG A 18 -3.662 1.369 3.416 1.00 0.00 O ATOM 318 CB ARG A 18 -3.825 -1.697 3.561 1.00 0.00 C ATOM 319 CG ARG A 18 -3.027 -2.990 3.744 1.00 0.00 C ATOM 320 CD ARG A 18 -3.272 -3.594 5.128 1.00 0.00 C ATOM 321 NE ARG A 18 -4.684 -3.397 5.524 1.00 0.00 N ATOM 322 CZ ARG A 18 -5.117 -3.383 6.803 1.00 0.00 C ATOM 323 NH1 ARG A 18 -4.248 -3.555 7.822 1.00 0.00 N ATOM 324 NH2 ARG A 18 -6.402 -3.199 7.042 1.00 0.00 N ATOM 0 H ARG A 18 -1.526 -0.088 3.575 1.00 0.00 H new ATOM 0 HA ARG A 18 -3.298 -1.266 1.526 1.00 0.00 H new ATOM 0 HB2 ARG A 18 -3.883 -1.164 4.510 1.00 0.00 H new ATOM 0 HB3 ARG A 18 -4.847 -1.935 3.266 1.00 0.00 H new ATOM 0 HG2 ARG A 18 -3.310 -3.708 2.975 1.00 0.00 H new ATOM 0 HG3 ARG A 18 -1.964 -2.787 3.615 1.00 0.00 H new ATOM 0 HD2 ARG A 18 -3.034 -4.658 5.117 1.00 0.00 H new ATOM 0 HD3 ARG A 18 -2.612 -3.127 5.859 1.00 0.00 H new ATOM 0 HE ARG A 18 -5.374 -3.263 4.784 1.00 0.00 H new ATOM 0 HH11 ARG A 18 -3.257 -3.697 7.628 1.00 0.00 H new ATOM 0 HH12 ARG A 18 -4.583 -3.543 8.785 1.00 0.00 H new ATOM 0 HH21 ARG A 18 -7.052 -3.070 6.266 1.00 0.00 H new ATOM 0 HH22 ARG A 18 -6.745 -3.186 8.002 1.00 0.00 H new ATOM 338 N ARG A 19 -4.690 0.782 1.489 1.00 0.00 N ATOM 339 CA ARG A 19 -5.417 2.034 1.366 1.00 0.00 C ATOM 340 C ARG A 19 -6.915 1.765 1.211 1.00 0.00 C ATOM 341 O ARG A 19 -7.317 0.660 0.851 1.00 0.00 O ATOM 342 CB ARG A 19 -4.923 2.841 0.163 1.00 0.00 C ATOM 343 CG ARG A 19 -3.560 3.474 0.449 1.00 0.00 C ATOM 344 CD ARG A 19 -3.405 4.801 -0.296 1.00 0.00 C ATOM 345 NE ARG A 19 -4.355 5.799 0.244 1.00 0.00 N ATOM 346 CZ ARG A 19 -4.183 7.135 0.153 1.00 0.00 C ATOM 347 NH1 ARG A 19 -3.093 7.645 -0.458 1.00 0.00 N ATOM 348 NH2 ARG A 19 -5.096 7.935 0.672 1.00 0.00 N ATOM 0 H ARG A 19 -4.864 0.113 0.739 1.00 0.00 H new ATOM 0 HA ARG A 19 -5.240 2.611 2.274 1.00 0.00 H new ATOM 0 HB2 ARG A 19 -4.850 2.192 -0.710 1.00 0.00 H new ATOM 0 HB3 ARG A 19 -5.646 3.620 -0.078 1.00 0.00 H new ATOM 0 HG2 ARG A 19 -3.449 3.639 1.521 1.00 0.00 H new ATOM 0 HG3 ARG A 19 -2.767 2.789 0.149 1.00 0.00 H new ATOM 0 HD2 ARG A 19 -2.383 5.167 -0.194 1.00 0.00 H new ATOM 0 HD3 ARG A 19 -3.586 4.653 -1.361 1.00 0.00 H new ATOM 0 HE ARG A 19 -5.192 5.456 0.715 1.00 0.00 H new ATOM 0 HH11 ARG A 19 -2.392 7.020 -0.855 1.00 0.00 H new ATOM 0 HH12 ARG A 19 -2.971 8.656 -0.523 1.00 0.00 H new ATOM 0 HH21 ARG A 19 -5.916 7.541 1.133 1.00 0.00 H new ATOM 0 HH22 ARG A 19 -4.981 8.947 0.612 1.00 0.00 H new ATOM 362 N CYS A 20 -7.700 2.795 1.491 1.00 0.00 N ATOM 363 CA CYS A 20 -9.145 2.684 1.387 1.00 0.00 C ATOM 364 C CYS A 20 -9.634 3.712 0.366 1.00 0.00 C ATOM 365 O CYS A 20 -8.965 4.714 0.118 1.00 0.00 O ATOM 366 CB CYS A 20 -9.825 2.861 2.746 1.00 0.00 C ATOM 367 SG CYS A 20 -9.395 1.592 3.992 1.00 0.00 S ATOM 0 H CYS A 20 -7.363 3.710 1.790 1.00 0.00 H new ATOM 0 HA CYS A 20 -9.412 1.683 1.049 1.00 0.00 H new ATOM 0 HB2 CYS A 20 -9.563 3.842 3.142 1.00 0.00 H new ATOM 0 HB3 CYS A 20 -10.905 2.854 2.599 1.00 0.00 H new ATOM 372 N TRP A 21 -10.799 3.429 -0.201 1.00 0.00 N ATOM 373 CA TRP A 21 -11.385 4.317 -1.190 1.00 0.00 C ATOM 374 C TRP A 21 -11.791 5.611 -0.482 1.00 0.00 C ATOM 375 O TRP A 21 -11.632 5.746 0.729 1.00 0.00 O ATOM 376 CB TRP A 21 -12.551 3.639 -1.912 1.00 0.00 C ATOM 377 CG TRP A 21 -13.926 3.991 -1.340 1.00 0.00 C ATOM 378 CD1 TRP A 21 -15.051 4.275 -2.011 1.00 0.00 C ATOM 379 CD2 TRP A 21 -14.278 4.083 0.056 1.00 0.00 C ATOM 380 NE1 TRP A 21 -16.097 4.544 -1.153 1.00 0.00 N ATOM 381 CE2 TRP A 21 -15.613 4.423 0.144 1.00 0.00 C ATOM 382 CE3 TRP A 21 -13.495 3.886 1.207 1.00 0.00 C ATOM 383 CZ2 TRP A 21 -16.281 4.596 1.362 1.00 0.00 C ATOM 384 CZ3 TRP A 21 -14.178 4.063 2.417 1.00 0.00 C ATOM 385 CH2 TRP A 21 -15.521 4.405 2.522 1.00 0.00 C ATOM 386 OXT TRP A 21 -12.285 6.539 -1.117 1.00 0.00 O ATOM 0 H TRP A 21 -11.352 2.597 0.006 1.00 0.00 H new ATOM 0 HA TRP A 21 -10.662 4.559 -1.969 1.00 0.00 H new ATOM 0 HB2 TRP A 21 -12.525 3.918 -2.965 1.00 0.00 H new ATOM 0 HB3 TRP A 21 -12.415 2.559 -1.865 1.00 0.00 H new ATOM 0 HD1 TRP A 21 -15.129 4.291 -3.088 1.00 0.00 H new ATOM 0 HE1 TRP A 21 -17.051 4.787 -1.421 1.00 0.00 H new ATOM 0 HE3 TRP A 21 -12.449 3.619 1.162 1.00 0.00 H new ATOM 0 HZ2 TRP A 21 -17.327 4.863 1.404 1.00 0.00 H new ATOM 0 HZ3 TRP A 21 -13.622 3.924 3.332 1.00 0.00 H new ATOM 0 HH2 TRP A 21 -15.976 4.523 3.494 1.00 0.00 H new TER 397 TRP A 21