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+ 138:sc= -0.662! (180deg=-2.3!) 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 USER MOD ----------------------------------------------------------------- ATOM 1 N ARG A 1 -16.357 1.918 -0.484 1.00 0.00 N ATOM 2 CA ARG A 1 -16.130 1.526 0.897 1.00 0.00 C ATOM 3 C ARG A 1 -15.378 0.195 0.954 1.00 0.00 C ATOM 4 O ARG A 1 -15.894 -0.792 1.476 1.00 0.00 O ATOM 5 CB ARG A 1 -17.451 1.391 1.656 1.00 0.00 C ATOM 6 CG ARG A 1 -18.290 0.241 1.096 1.00 0.00 C ATOM 7 CD ARG A 1 -19.638 0.747 0.577 1.00 0.00 C ATOM 8 NE ARG A 1 -19.434 1.592 -0.621 1.00 0.00 N ATOM 9 CZ ARG A 1 -19.294 1.107 -1.873 1.00 0.00 C ATOM 10 NH1 ARG A 1 -19.334 -0.222 -2.102 1.00 0.00 N ATOM 11 NH2 ARG A 1 -19.117 1.954 -2.870 1.00 0.00 N ATOM 0 H1 ARG A 1 -17.322 2.292 -0.584 1.00 0.00 H new ATOM 0 H2 ARG A 1 -15.671 2.652 -0.754 1.00 0.00 H new ATOM 0 H3 ARG A 1 -16.240 1.091 -1.103 1.00 0.00 H new ATOM 0 HA ARG A 1 -15.532 2.306 1.369 1.00 0.00 H new ATOM 0 HB2 ARG A 1 -17.251 1.219 2.714 1.00 0.00 H new ATOM 0 HB3 ARG A 1 -18.012 2.323 1.586 1.00 0.00 H new ATOM 0 HG2 ARG A 1 -17.747 -0.251 0.289 1.00 0.00 H new ATOM 0 HG3 ARG A 1 -18.453 -0.507 1.872 1.00 0.00 H new ATOM 0 HD2 ARG A 1 -20.283 -0.097 0.331 1.00 0.00 H new ATOM 0 HD3 ARG A 1 -20.145 1.319 1.354 1.00 0.00 H new ATOM 0 HE ARG A 1 -19.397 2.603 -0.493 1.00 0.00 H new ATOM 0 HH11 ARG A 1 -19.471 -0.869 -1.326 1.00 0.00 H new ATOM 0 HH12 ARG A 1 -19.227 -0.579 -3.051 1.00 0.00 H new ATOM 0 HH21 ARG A 1 -19.088 2.957 -2.688 1.00 0.00 H new ATOM 0 HH22 ARG A 1 -19.009 1.605 -3.822 1.00 0.00 H new ATOM 27 N TRP A 2 -14.170 0.210 0.409 1.00 0.00 N ATOM 28 CA TRP A 2 -13.342 -0.984 0.392 1.00 0.00 C ATOM 29 C TRP A 2 -11.877 -0.544 0.432 1.00 0.00 C ATOM 30 O TRP A 2 -11.557 0.592 0.085 1.00 0.00 O ATOM 31 CB TRP A 2 -13.670 -1.860 -0.818 1.00 0.00 C ATOM 32 CG TRP A 2 -12.834 -1.544 -2.060 1.00 0.00 C ATOM 33 CD1 TRP A 2 -11.878 -2.294 -2.625 1.00 0.00 C ATOM 34 CD2 TRP A 2 -12.921 -0.356 -2.875 1.00 0.00 C ATOM 35 NE1 TRP A 2 -11.343 -1.679 -3.738 1.00 0.00 N ATOM 36 CE2 TRP A 2 -11.998 -0.463 -3.895 1.00 0.00 C ATOM 37 CE3 TRP A 2 -13.751 0.772 -2.753 1.00 0.00 C ATOM 38 CZ2 TRP A 2 -11.818 0.524 -4.872 1.00 0.00 C ATOM 39 CZ3 TRP A 2 -13.559 1.749 -3.738 1.00 0.00 C ATOM 40 CH2 TRP A 2 -12.634 1.656 -4.771 1.00 0.00 C ATOM 0 H TRP A 2 -13.745 1.030 -0.024 1.00 0.00 H new ATOM 0 HA TRP A 2 -13.543 -1.605 1.265 1.00 0.00 H new ATOM 0 HB2 TRP A 2 -13.520 -2.905 -0.548 1.00 0.00 H new ATOM 0 HB3 TRP A 2 -14.725 -1.742 -1.063 1.00 0.00 H new ATOM 0 HD1 TRP A 2 -11.565 -3.259 -2.255 1.00 0.00 H new ATOM 0 HE1 TRP A 2 -10.603 -2.048 -4.335 1.00 0.00 H new ATOM 0 HE3 TRP A 2 -14.479 0.877 -1.962 1.00 0.00 H new ATOM 0 HZ2 TRP A 2 -11.088 0.417 -5.661 1.00 0.00 H new ATOM 0 HZ3 TRP A 2 -14.173 2.637 -3.692 1.00 0.00 H new ATOM 0 HH2 TRP A 2 -12.545 2.454 -5.493 1.00 0.00 H new ATOM 51 N CYS A 3 -11.027 -1.466 0.859 1.00 0.00 N ATOM 52 CA CYS A 3 -9.604 -1.187 0.949 1.00 0.00 C ATOM 53 C CYS A 3 -8.850 -2.289 0.201 1.00 0.00 C ATOM 54 O CYS A 3 -9.310 -3.428 0.139 1.00 0.00 O ATOM 55 CB CYS A 3 -9.142 -1.065 2.402 1.00 0.00 C ATOM 56 SG CYS A 3 -10.269 -0.116 3.488 1.00 0.00 S ATOM 0 H CYS A 3 -11.296 -2.407 1.146 1.00 0.00 H new ATOM 0 HA CYS A 3 -9.390 -0.223 0.487 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -9.020 -2.066 2.815 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -8.160 -0.591 2.418 1.00 0.00 H new ATOM 61 N VAL A 4 -7.705 -1.911 -0.347 1.00 0.00 N ATOM 62 CA VAL A 4 -6.883 -2.854 -1.088 1.00 0.00 C ATOM 63 C VAL A 4 -5.414 -2.644 -0.717 1.00 0.00 C ATOM 64 O VAL A 4 -5.014 -1.539 -0.352 1.00 0.00 O ATOM 65 CB VAL A 4 -7.147 -2.711 -2.588 1.00 0.00 C ATOM 66 CG1 VAL A 4 -8.642 -2.820 -2.895 1.00 0.00 C ATOM 67 CG2 VAL A 4 -6.572 -1.399 -3.124 1.00 0.00 C ATOM 0 H VAL A 4 -7.327 -0.965 -0.293 1.00 0.00 H new ATOM 0 HA VAL A 4 -7.142 -3.879 -0.822 1.00 0.00 H new ATOM 0 HB VAL A 4 -6.640 -3.531 -3.096 1.00 0.00 H new ATOM 0 HG11 VAL A 4 -8.802 -2.715 -3.968 1.00 0.00 H new ATOM 0 HG12 VAL A 4 -9.011 -3.792 -2.567 1.00 0.00 H new ATOM 0 HG13 VAL A 4 -9.180 -2.031 -2.369 1.00 0.00 H new ATOM 0 HG21 VAL A 4 -6.774 -1.323 -4.192 1.00 0.00 H new ATOM 0 HG22 VAL A 4 -7.037 -0.560 -2.606 1.00 0.00 H new ATOM 0 HG23 VAL A 4 -5.495 -1.378 -2.956 1.00 0.00 H new ATOM 77 N TYR A 5 -4.650 -3.721 -0.823 1.00 0.00 N ATOM 78 CA TYR A 5 -3.234 -3.669 -0.504 1.00 0.00 C ATOM 79 C TYR A 5 -2.391 -3.518 -1.771 1.00 0.00 C ATOM 80 O TYR A 5 -2.675 -4.148 -2.789 1.00 0.00 O ATOM 81 CB TYR A 5 -2.901 -5.007 0.159 1.00 0.00 C ATOM 82 CG TYR A 5 -4.061 -5.614 0.952 1.00 0.00 C ATOM 83 CD1 TYR A 5 -4.954 -4.791 1.607 1.00 0.00 C ATOM 84 CD2 TYR A 5 -4.213 -6.984 1.012 1.00 0.00 C ATOM 85 CE1 TYR A 5 -6.046 -5.362 2.353 1.00 0.00 C ATOM 86 CE2 TYR A 5 -5.305 -7.555 1.757 1.00 0.00 C ATOM 87 CZ TYR A 5 -6.167 -6.716 2.391 1.00 0.00 C ATOM 88 OH TYR A 5 -7.198 -7.256 3.096 1.00 0.00 O ATOM 0 H TYR A 5 -4.985 -4.635 -1.126 1.00 0.00 H new ATOM 0 HA TYR A 5 -3.018 -2.817 0.141 1.00 0.00 H new ATOM 0 HB2 TYR A 5 -2.590 -5.714 -0.610 1.00 0.00 H new ATOM 0 HB3 TYR A 5 -2.051 -4.868 0.827 1.00 0.00 H new ATOM 0 HD1 TYR A 5 -4.834 -3.719 1.560 1.00 0.00 H new ATOM 0 HD2 TYR A 5 -3.513 -7.628 0.500 1.00 0.00 H new ATOM 0 HE1 TYR A 5 -6.752 -4.729 2.870 1.00 0.00 H new ATOM 0 HE2 TYR A 5 -5.436 -8.626 1.811 1.00 0.00 H new ATOM 0 HH TYR A 5 -7.160 -8.233 3.034 1.00 0.00 H new ATOM 98 N ALA A 6 -1.370 -2.680 -1.668 1.00 0.00 N ATOM 99 CA ALA A 6 -0.483 -2.438 -2.794 1.00 0.00 C ATOM 100 C ALA A 6 0.914 -2.097 -2.273 1.00 0.00 C ATOM 101 O ALA A 6 1.069 -1.689 -1.123 1.00 0.00 O ATOM 102 CB ALA A 6 -1.065 -1.329 -3.673 1.00 0.00 C ATOM 0 H ALA A 6 -1.137 -2.160 -0.822 1.00 0.00 H new ATOM 0 HA ALA A 6 -0.395 -3.331 -3.412 1.00 0.00 H new ATOM 0 HB1 ALA A 6 -0.400 -1.147 -4.517 1.00 0.00 H new ATOM 0 HB2 ALA A 6 -2.045 -1.633 -4.041 1.00 0.00 H new ATOM 0 HB3 ALA A 6 -1.165 -0.415 -3.087 1.00 0.00 H new ATOM 108 N TYR A 7 1.896 -2.277 -3.145 1.00 0.00 N ATOM 109 CA TYR A 7 3.275 -1.993 -2.787 1.00 0.00 C ATOM 110 C TYR A 7 3.740 -0.670 -3.400 1.00 0.00 C ATOM 111 O TYR A 7 3.277 -0.282 -4.471 1.00 0.00 O ATOM 112 CB TYR A 7 4.107 -3.134 -3.376 1.00 0.00 C ATOM 113 CG TYR A 7 3.462 -4.513 -3.232 1.00 0.00 C ATOM 114 CD1 TYR A 7 3.154 -5.004 -1.980 1.00 0.00 C ATOM 115 CD2 TYR A 7 3.187 -5.268 -4.355 1.00 0.00 C ATOM 116 CE1 TYR A 7 2.547 -6.302 -1.844 1.00 0.00 C ATOM 117 CE2 TYR A 7 2.580 -6.566 -4.220 1.00 0.00 C ATOM 118 CZ TYR A 7 2.290 -7.019 -2.971 1.00 0.00 C ATOM 119 OH TYR A 7 1.716 -8.246 -2.843 1.00 0.00 O ATOM 0 H TYR A 7 1.764 -2.616 -4.098 1.00 0.00 H new ATOM 0 HA TYR A 7 3.382 -1.913 -1.705 1.00 0.00 H new ATOM 0 HB2 TYR A 7 4.281 -2.934 -4.433 1.00 0.00 H new ATOM 0 HB3 TYR A 7 5.082 -3.148 -2.889 1.00 0.00 H new ATOM 0 HD1 TYR A 7 3.369 -4.414 -1.101 1.00 0.00 H new ATOM 0 HD2 TYR A 7 3.428 -4.884 -5.335 1.00 0.00 H new ATOM 0 HE1 TYR A 7 2.301 -6.698 -0.870 1.00 0.00 H new ATOM 0 HE2 TYR A 7 2.360 -7.166 -5.090 1.00 0.00 H new ATOM 0 HH TYR A 7 1.590 -8.642 -3.730 1.00 0.00 H new ATOM 129 N VAL A 8 4.648 -0.014 -2.693 1.00 0.00 N ATOM 130 CA VAL A 8 5.180 1.257 -3.153 1.00 0.00 C ATOM 131 C VAL A 8 6.686 1.301 -2.888 1.00 0.00 C ATOM 132 O VAL A 8 7.198 0.539 -2.069 1.00 0.00 O ATOM 133 CB VAL A 8 4.422 2.411 -2.494 1.00 0.00 C ATOM 134 CG1 VAL A 8 4.344 2.220 -0.978 1.00 0.00 C ATOM 135 CG2 VAL A 8 5.060 3.757 -2.844 1.00 0.00 C ATOM 0 H VAL A 8 5.029 -0.339 -1.804 1.00 0.00 H new ATOM 0 HA VAL A 8 5.037 1.364 -4.228 1.00 0.00 H new ATOM 0 HB VAL A 8 3.405 2.410 -2.885 1.00 0.00 H new ATOM 0 HG11 VAL A 8 3.800 3.054 -0.534 1.00 0.00 H new ATOM 0 HG12 VAL A 8 3.825 1.288 -0.755 1.00 0.00 H new ATOM 0 HG13 VAL A 8 5.352 2.182 -0.564 1.00 0.00 H new ATOM 0 HG21 VAL A 8 4.502 4.560 -2.363 1.00 0.00 H new ATOM 0 HG22 VAL A 8 6.092 3.772 -2.494 1.00 0.00 H new ATOM 0 HG23 VAL A 8 5.041 3.899 -3.925 1.00 0.00 H new ATOM 145 N ARG A 9 7.353 2.201 -3.595 1.00 0.00 N ATOM 146 CA ARG A 9 8.790 2.355 -3.446 1.00 0.00 C ATOM 147 C ARG A 9 9.104 3.417 -2.390 1.00 0.00 C ATOM 148 O ARG A 9 8.932 4.610 -2.635 1.00 0.00 O ATOM 149 CB ARG A 9 9.442 2.755 -4.771 1.00 0.00 C ATOM 150 CG ARG A 9 10.744 3.523 -4.532 1.00 0.00 C ATOM 151 CD ARG A 9 11.585 3.587 -5.809 1.00 0.00 C ATOM 152 NE ARG A 9 11.313 4.849 -6.531 1.00 0.00 N ATOM 153 CZ ARG A 9 11.954 5.230 -7.657 1.00 0.00 C ATOM 154 NH1 ARG A 9 12.911 4.447 -8.199 1.00 0.00 N ATOM 155 NH2 ARG A 9 11.631 6.380 -8.219 1.00 0.00 N ATOM 0 H ARG A 9 6.925 2.831 -4.273 1.00 0.00 H new ATOM 0 HA ARG A 9 9.195 1.393 -3.131 1.00 0.00 H new ATOM 0 HB2 ARG A 9 9.645 1.863 -5.364 1.00 0.00 H new ATOM 0 HB3 ARG A 9 8.753 3.371 -5.348 1.00 0.00 H new ATOM 0 HG2 ARG A 9 10.517 4.533 -4.191 1.00 0.00 H new ATOM 0 HG3 ARG A 9 11.315 3.039 -3.740 1.00 0.00 H new ATOM 0 HD2 ARG A 9 12.644 3.522 -5.560 1.00 0.00 H new ATOM 0 HD3 ARG A 9 11.355 2.735 -6.449 1.00 0.00 H new ATOM 0 HE ARG A 9 10.597 5.470 -6.155 1.00 0.00 H new ATOM 0 HH11 ARG A 9 13.155 3.560 -7.758 1.00 0.00 H new ATOM 0 HH12 ARG A 9 13.390 4.742 -9.050 1.00 0.00 H new ATOM 0 HH21 ARG A 9 10.907 6.966 -7.802 1.00 0.00 H new ATOM 0 HH22 ARG A 9 12.105 6.683 -9.070 1.00 0.00 H new ATOM 169 N ILE A 10 9.559 2.945 -1.239 1.00 0.00 N ATOM 170 CA ILE A 10 9.898 3.839 -0.145 1.00 0.00 C ATOM 171 C ILE A 10 11.298 3.500 0.370 1.00 0.00 C ATOM 172 O ILE A 10 11.590 2.342 0.667 1.00 0.00 O ATOM 173 CB ILE A 10 8.817 3.796 0.937 1.00 0.00 C ATOM 174 CG1 ILE A 10 7.532 4.472 0.456 1.00 0.00 C ATOM 175 CG2 ILE A 10 9.328 4.401 2.247 1.00 0.00 C ATOM 176 CD1 ILE A 10 6.957 5.389 1.538 1.00 0.00 C ATOM 0 H ILE A 10 9.701 1.955 -1.040 1.00 0.00 H new ATOM 0 HA ILE A 10 9.927 4.872 -0.492 1.00 0.00 H new ATOM 0 HB ILE A 10 8.575 2.752 1.137 1.00 0.00 H new ATOM 0 HG12 ILE A 10 7.736 5.050 -0.445 1.00 0.00 H new ATOM 0 HG13 ILE A 10 6.796 3.714 0.188 1.00 0.00 H new ATOM 0 HG21 ILE A 10 8.540 4.358 2.999 1.00 0.00 H new ATOM 0 HG22 ILE A 10 10.193 3.837 2.595 1.00 0.00 H new ATOM 0 HG23 ILE A 10 9.615 5.439 2.081 1.00 0.00 H new ATOM 0 HD11 ILE A 10 6.044 5.857 1.171 1.00 0.00 H new ATOM 0 HD12 ILE A 10 6.731 4.803 2.429 1.00 0.00 H new ATOM 0 HD13 ILE A 10 7.686 6.161 1.786 1.00 0.00 H new ATOM 188 N ARG A 11 12.127 4.530 0.460 1.00 0.00 N ATOM 189 CA ARG A 11 13.489 4.355 0.934 1.00 0.00 C ATOM 190 C ARG A 11 14.264 3.432 -0.007 1.00 0.00 C ATOM 191 O ARG A 11 15.095 2.641 0.438 1.00 0.00 O ATOM 192 CB ARG A 11 13.510 3.766 2.346 1.00 0.00 C ATOM 193 CG ARG A 11 13.436 4.871 3.402 1.00 0.00 C ATOM 194 CD ARG A 11 13.451 4.281 4.814 1.00 0.00 C ATOM 195 NE ARG A 11 12.318 4.820 5.600 1.00 0.00 N ATOM 196 CZ ARG A 11 12.051 4.474 6.877 1.00 0.00 C ATOM 197 NH1 ARG A 11 12.834 3.586 7.525 1.00 0.00 N ATOM 198 NH2 ARG A 11 11.012 5.018 7.483 1.00 0.00 N ATOM 0 H ARG A 11 11.881 5.489 0.213 1.00 0.00 H new ATOM 0 HA ARG A 11 13.961 5.337 0.955 1.00 0.00 H new ATOM 0 HB2 ARG A 11 12.671 3.082 2.471 1.00 0.00 H new ATOM 0 HB3 ARG A 11 14.420 3.183 2.487 1.00 0.00 H new ATOM 0 HG2 ARG A 11 14.278 5.553 3.280 1.00 0.00 H new ATOM 0 HG3 ARG A 11 12.528 5.456 3.258 1.00 0.00 H new ATOM 0 HD2 ARG A 11 13.385 3.194 4.764 1.00 0.00 H new ATOM 0 HD3 ARG A 11 14.393 4.521 5.307 1.00 0.00 H new ATOM 0 HE ARG A 11 11.701 5.495 5.148 1.00 0.00 H new ATOM 0 HH11 ARG A 11 13.635 3.170 7.050 1.00 0.00 H new ATOM 0 HH12 ARG A 11 12.625 3.330 8.490 1.00 0.00 H new ATOM 0 HH21 ARG A 11 10.425 5.689 6.986 1.00 0.00 H new ATOM 0 HH22 ARG A 11 10.796 4.768 8.448 1.00 0.00 H new ATOM 212 N GLY A 12 13.966 3.563 -1.291 1.00 0.00 N ATOM 213 CA GLY A 12 14.624 2.750 -2.300 1.00 0.00 C ATOM 214 C GLY A 12 14.301 1.267 -2.106 1.00 0.00 C ATOM 215 O GLY A 12 14.982 0.402 -2.655 1.00 0.00 O ATOM 0 H GLY A 12 13.277 4.221 -1.656 1.00 0.00 H new ATOM 0 HA2 GLY A 12 14.306 3.068 -3.293 1.00 0.00 H new ATOM 0 HA3 GLY A 12 15.702 2.901 -2.247 1.00 0.00 H new ATOM 218 N VAL A 13 13.261 1.019 -1.324 1.00 0.00 N ATOM 219 CA VAL A 13 12.838 -0.345 -1.051 1.00 0.00 C ATOM 220 C VAL A 13 11.352 -0.489 -1.383 1.00 0.00 C ATOM 221 O VAL A 13 10.634 0.505 -1.481 1.00 0.00 O ATOM 222 CB VAL A 13 13.166 -0.714 0.398 1.00 0.00 C ATOM 223 CG1 VAL A 13 13.244 -2.232 0.572 1.00 0.00 C ATOM 224 CG2 VAL A 13 14.463 -0.043 0.854 1.00 0.00 C ATOM 0 H VAL A 13 12.698 1.739 -0.871 1.00 0.00 H new ATOM 0 HA VAL A 13 13.382 -1.048 -1.682 1.00 0.00 H new ATOM 0 HB VAL A 13 12.358 -0.345 1.029 1.00 0.00 H new ATOM 0 HG11 VAL A 13 13.478 -2.468 1.610 1.00 0.00 H new ATOM 0 HG12 VAL A 13 12.286 -2.678 0.306 1.00 0.00 H new ATOM 0 HG13 VAL A 13 14.024 -2.633 -0.076 1.00 0.00 H new ATOM 0 HG21 VAL A 13 14.673 -0.321 1.887 1.00 0.00 H new ATOM 0 HG22 VAL A 13 15.285 -0.368 0.216 1.00 0.00 H new ATOM 0 HG23 VAL A 13 14.356 1.040 0.785 1.00 0.00 H new ATOM 234 N LEU A 14 10.934 -1.736 -1.546 1.00 0.00 N ATOM 235 CA LEU A 14 9.546 -2.024 -1.865 1.00 0.00 C ATOM 236 C LEU A 14 8.811 -2.447 -0.591 1.00 0.00 C ATOM 237 O LEU A 14 9.101 -3.500 -0.025 1.00 0.00 O ATOM 238 CB LEU A 14 9.457 -3.051 -2.996 1.00 0.00 C ATOM 239 CG LEU A 14 8.194 -2.993 -3.857 1.00 0.00 C ATOM 240 CD1 LEU A 14 7.267 -1.867 -3.395 1.00 0.00 C ATOM 241 CD2 LEU A 14 8.546 -2.874 -5.341 1.00 0.00 C ATOM 0 H LEU A 14 11.532 -2.558 -1.463 1.00 0.00 H new ATOM 0 HA LEU A 14 9.048 -1.129 -2.239 1.00 0.00 H new ATOM 0 HB2 LEU A 14 10.322 -2.922 -3.646 1.00 0.00 H new ATOM 0 HB3 LEU A 14 9.531 -4.048 -2.561 1.00 0.00 H new ATOM 0 HG LEU A 14 7.651 -3.930 -3.730 1.00 0.00 H new ATOM 0 HD11 LEU A 14 6.377 -1.848 -4.024 1.00 0.00 H new ATOM 0 HD12 LEU A 14 6.976 -2.038 -2.359 1.00 0.00 H new ATOM 0 HD13 LEU A 14 7.787 -0.912 -3.473 1.00 0.00 H new ATOM 0 HD21 LEU A 14 7.630 -2.835 -5.930 1.00 0.00 H new ATOM 0 HD22 LEU A 14 9.123 -1.964 -5.506 1.00 0.00 H new ATOM 0 HD23 LEU A 14 9.136 -3.738 -5.645 1.00 0.00 H new ATOM 253 N VAL A 15 7.875 -1.605 -0.178 1.00 0.00 N ATOM 254 CA VAL A 15 7.098 -1.879 1.018 1.00 0.00 C ATOM 255 C VAL A 15 5.619 -2.001 0.643 1.00 0.00 C ATOM 256 O VAL A 15 5.153 -1.337 -0.280 1.00 0.00 O ATOM 257 CB VAL A 15 7.360 -0.801 2.071 1.00 0.00 C ATOM 258 CG1 VAL A 15 7.123 -1.344 3.482 1.00 0.00 C ATOM 259 CG2 VAL A 15 8.774 -0.232 1.933 1.00 0.00 C ATOM 0 H VAL A 15 7.637 -0.733 -0.651 1.00 0.00 H new ATOM 0 HA VAL A 15 7.401 -2.828 1.461 1.00 0.00 H new ATOM 0 HB VAL A 15 6.654 0.012 1.902 1.00 0.00 H new ATOM 0 HG11 VAL A 15 7.316 -0.558 4.212 1.00 0.00 H new ATOM 0 HG12 VAL A 15 6.090 -1.679 3.574 1.00 0.00 H new ATOM 0 HG13 VAL A 15 7.794 -2.183 3.666 1.00 0.00 H new ATOM 0 HG21 VAL A 15 8.934 0.532 2.693 1.00 0.00 H new ATOM 0 HG22 VAL A 15 9.503 -1.032 2.063 1.00 0.00 H new ATOM 0 HG23 VAL A 15 8.894 0.210 0.944 1.00 0.00 H new ATOM 269 N ARG A 16 4.923 -2.855 1.380 1.00 0.00 N ATOM 270 CA ARG A 16 3.508 -3.073 1.136 1.00 0.00 C ATOM 271 C ARG A 16 2.668 -2.189 2.060 1.00 0.00 C ATOM 272 O ARG A 16 3.074 -1.898 3.184 1.00 0.00 O ATOM 273 CB ARG A 16 3.129 -4.538 1.361 1.00 0.00 C ATOM 274 CG ARG A 16 4.310 -5.463 1.059 1.00 0.00 C ATOM 275 CD ARG A 16 3.863 -6.925 1.006 1.00 0.00 C ATOM 276 NE ARG A 16 4.341 -7.556 -0.243 1.00 0.00 N ATOM 277 CZ ARG A 16 3.943 -8.770 -0.679 1.00 0.00 C ATOM 278 NH1 ARG A 16 3.053 -9.495 0.032 1.00 0.00 N ATOM 279 NH2 ARG A 16 4.436 -9.238 -1.811 1.00 0.00 N ATOM 0 H ARG A 16 5.313 -3.404 2.146 1.00 0.00 H new ATOM 0 HA ARG A 16 3.307 -2.813 0.097 1.00 0.00 H new ATOM 0 HB2 ARG A 16 2.806 -4.679 2.392 1.00 0.00 H new ATOM 0 HB3 ARG A 16 2.285 -4.801 0.724 1.00 0.00 H new ATOM 0 HG2 ARG A 16 4.762 -5.183 0.107 1.00 0.00 H new ATOM 0 HG3 ARG A 16 5.077 -5.341 1.824 1.00 0.00 H new ATOM 0 HD2 ARG A 16 4.254 -7.465 1.868 1.00 0.00 H new ATOM 0 HD3 ARG A 16 2.776 -6.983 1.060 1.00 0.00 H new ATOM 0 HE ARG A 16 5.014 -7.041 -0.811 1.00 0.00 H new ATOM 0 HH11 ARG A 16 2.676 -9.126 0.905 1.00 0.00 H new ATOM 0 HH12 ARG A 16 2.757 -10.411 -0.304 1.00 0.00 H new ATOM 0 HH21 ARG A 16 5.108 -8.684 -2.342 1.00 0.00 H new ATOM 0 HH22 ARG A 16 4.145 -10.154 -2.154 1.00 0.00 H new ATOM 293 N TYR A 17 1.513 -1.785 1.551 1.00 0.00 N ATOM 294 CA TYR A 17 0.613 -0.939 2.317 1.00 0.00 C ATOM 295 C TYR A 17 -0.844 -1.193 1.924 1.00 0.00 C ATOM 296 O TYR A 17 -1.115 -1.871 0.934 1.00 0.00 O ATOM 297 CB TYR A 17 0.982 0.502 1.960 1.00 0.00 C ATOM 298 CG TYR A 17 0.684 0.879 0.507 1.00 0.00 C ATOM 299 CD1 TYR A 17 -0.547 1.402 0.168 1.00 0.00 C ATOM 300 CD2 TYR A 17 1.647 0.695 -0.465 1.00 0.00 C ATOM 301 CE1 TYR A 17 -0.828 1.757 -1.199 1.00 0.00 C ATOM 302 CE2 TYR A 17 1.366 1.049 -1.832 1.00 0.00 C ATOM 303 CZ TYR A 17 0.143 1.563 -2.132 1.00 0.00 C ATOM 304 OH TYR A 17 -0.122 1.898 -3.423 1.00 0.00 O ATOM 0 H TYR A 17 1.180 -2.028 0.618 1.00 0.00 H new ATOM 0 HA TYR A 17 0.709 -1.142 3.384 1.00 0.00 H new ATOM 0 HB2 TYR A 17 0.439 1.179 2.619 1.00 0.00 H new ATOM 0 HB3 TYR A 17 2.044 0.653 2.153 1.00 0.00 H new ATOM 0 HD1 TYR A 17 -1.300 1.545 0.928 1.00 0.00 H new ATOM 0 HD2 TYR A 17 2.611 0.286 -0.200 1.00 0.00 H new ATOM 0 HE1 TYR A 17 -1.787 2.168 -1.477 1.00 0.00 H new ATOM 0 HE2 TYR A 17 2.110 0.909 -2.602 1.00 0.00 H new ATOM 0 HH TYR A 17 0.662 1.706 -3.978 1.00 0.00 H new ATOM 314 N ARG A 18 -1.744 -0.634 2.720 1.00 0.00 N ATOM 315 CA ARG A 18 -3.166 -0.790 2.468 1.00 0.00 C ATOM 316 C ARG A 18 -3.862 0.572 2.486 1.00 0.00 C ATOM 317 O ARG A 18 -3.644 1.372 3.395 1.00 0.00 O ATOM 318 CB ARG A 18 -3.814 -1.700 3.514 1.00 0.00 C ATOM 319 CG ARG A 18 -3.038 -3.011 3.655 1.00 0.00 C ATOM 320 CD ARG A 18 -3.579 -3.845 4.819 1.00 0.00 C ATOM 321 NE ARG A 18 -5.058 -3.815 4.818 1.00 0.00 N ATOM 322 CZ ARG A 18 -5.820 -4.022 5.914 1.00 0.00 C ATOM 323 NH1 ARG A 18 -5.246 -4.275 7.110 1.00 0.00 N ATOM 324 NH2 ARG A 18 -7.134 -3.972 5.799 1.00 0.00 N ATOM 0 H ARG A 18 -1.515 -0.072 3.540 1.00 0.00 H new ATOM 0 HA ARG A 18 -3.280 -1.246 1.485 1.00 0.00 H new ATOM 0 HB2 ARG A 18 -3.848 -1.188 4.476 1.00 0.00 H new ATOM 0 HB3 ARG A 18 -4.844 -1.912 3.229 1.00 0.00 H new ATOM 0 HG2 ARG A 18 -3.110 -3.582 2.729 1.00 0.00 H new ATOM 0 HG3 ARG A 18 -1.981 -2.797 3.816 1.00 0.00 H new ATOM 0 HD2 ARG A 18 -3.228 -4.873 4.734 1.00 0.00 H new ATOM 0 HD3 ARG A 18 -3.200 -3.455 5.764 1.00 0.00 H new ATOM 0 HE ARG A 18 -5.532 -3.626 3.935 1.00 0.00 H new ATOM 0 HH11 ARG A 18 -4.230 -4.311 7.191 1.00 0.00 H new ATOM 0 HH12 ARG A 18 -5.829 -4.430 7.933 1.00 0.00 H new ATOM 0 HH21 ARG A 18 -7.560 -3.779 4.892 1.00 0.00 H new ATOM 0 HH22 ARG A 18 -7.724 -4.126 6.617 1.00 0.00 H new ATOM 338 N ARG A 19 -4.684 0.795 1.472 1.00 0.00 N ATOM 339 CA ARG A 19 -5.413 2.047 1.360 1.00 0.00 C ATOM 340 C ARG A 19 -6.911 1.777 1.206 1.00 0.00 C ATOM 341 O ARG A 19 -7.312 0.674 0.838 1.00 0.00 O ATOM 342 CB ARG A 19 -4.923 2.864 0.163 1.00 0.00 C ATOM 343 CG ARG A 19 -3.560 3.497 0.451 1.00 0.00 C ATOM 344 CD ARG A 19 -3.408 4.831 -0.283 1.00 0.00 C ATOM 345 NE ARG A 19 -4.357 5.823 0.270 1.00 0.00 N ATOM 346 CZ ARG A 19 -4.185 7.160 0.192 1.00 0.00 C ATOM 347 NH1 ARG A 19 -3.097 7.676 -0.418 1.00 0.00 N ATOM 348 NH2 ARG A 19 -5.097 7.954 0.721 1.00 0.00 N ATOM 0 H ARG A 19 -4.862 0.129 0.720 1.00 0.00 H new ATOM 0 HA ARG A 19 -5.235 2.617 2.272 1.00 0.00 H new ATOM 0 HB2 ARG A 19 -4.851 2.222 -0.715 1.00 0.00 H new ATOM 0 HB3 ARG A 19 -5.648 3.644 -0.071 1.00 0.00 H new ATOM 0 HG2 ARG A 19 -3.447 3.653 1.524 1.00 0.00 H new ATOM 0 HG3 ARG A 19 -2.767 2.816 0.143 1.00 0.00 H new ATOM 0 HD2 ARG A 19 -2.386 5.197 -0.182 1.00 0.00 H new ATOM 0 HD3 ARG A 19 -3.593 4.693 -1.348 1.00 0.00 H new ATOM 0 HE ARG A 19 -5.193 5.475 0.739 1.00 0.00 H new ATOM 0 HH11 ARG A 19 -2.397 7.055 -0.824 1.00 0.00 H new ATOM 0 HH12 ARG A 19 -2.974 8.687 -0.473 1.00 0.00 H new ATOM 0 HH21 ARG A 19 -5.916 7.555 1.180 1.00 0.00 H new ATOM 0 HH22 ARG A 19 -4.983 8.966 0.671 1.00 0.00 H new ATOM 362 N CYS A 20 -7.697 2.804 1.496 1.00 0.00 N ATOM 363 CA CYS A 20 -9.142 2.691 1.394 1.00 0.00 C ATOM 364 C CYS A 20 -9.634 3.719 0.373 1.00 0.00 C ATOM 365 O CYS A 20 -8.965 4.720 0.124 1.00 0.00 O ATOM 366 CB CYS A 20 -9.821 2.869 2.754 1.00 0.00 C ATOM 367 SG CYS A 20 -9.391 1.597 3.998 1.00 0.00 S ATOM 0 H CYS A 20 -7.361 3.717 1.801 1.00 0.00 H new ATOM 0 HA CYS A 20 -9.407 1.689 1.057 1.00 0.00 H new ATOM 0 HB2 CYS A 20 -9.557 3.849 3.151 1.00 0.00 H new ATOM 0 HB3 CYS A 20 -10.901 2.864 2.609 1.00 0.00 H new ATOM 372 N TRP A 21 -10.799 3.435 -0.191 1.00 0.00 N ATOM 373 CA TRP A 21 -11.387 4.322 -1.180 1.00 0.00 C ATOM 374 C TRP A 21 -11.793 5.616 -0.472 1.00 0.00 C ATOM 375 O TRP A 21 -11.633 5.752 0.739 1.00 0.00 O ATOM 376 CB TRP A 21 -12.554 3.643 -1.900 1.00 0.00 C ATOM 377 CG TRP A 21 -13.928 3.994 -1.326 1.00 0.00 C ATOM 378 CD1 TRP A 21 -15.054 4.276 -1.995 1.00 0.00 C ATOM 379 CD2 TRP A 21 -14.278 4.088 0.071 1.00 0.00 C ATOM 380 NE1 TRP A 21 -16.100 4.544 -1.136 1.00 0.00 N ATOM 381 CE2 TRP A 21 -15.613 4.426 0.161 1.00 0.00 C ATOM 382 CE3 TRP A 21 -13.492 3.894 1.221 1.00 0.00 C ATOM 383 CZ2 TRP A 21 -16.279 4.600 1.380 1.00 0.00 C ATOM 384 CZ3 TRP A 21 -14.173 4.072 2.431 1.00 0.00 C ATOM 385 CH2 TRP A 21 -15.516 4.412 2.539 1.00 0.00 C ATOM 386 OXT TRP A 21 -12.288 6.543 -1.107 1.00 0.00 O ATOM 0 H TRP A 21 -11.351 2.603 0.018 1.00 0.00 H new ATOM 0 HA TRP A 21 -10.665 4.564 -1.960 1.00 0.00 H new ATOM 0 HB2 TRP A 21 -12.530 3.922 -2.953 1.00 0.00 H new ATOM 0 HB3 TRP A 21 -12.417 2.563 -1.853 1.00 0.00 H new ATOM 0 HD1 TRP A 21 -15.133 4.292 -3.072 1.00 0.00 H new ATOM 0 HE1 TRP A 21 -17.055 4.784 -1.403 1.00 0.00 H new ATOM 0 HE3 TRP A 21 -12.446 3.629 1.174 1.00 0.00 H new ATOM 0 HZ2 TRP A 21 -17.325 4.865 1.424 1.00 0.00 H new ATOM 0 HZ3 TRP A 21 -13.615 3.935 3.346 1.00 0.00 H new ATOM 0 HH2 TRP A 21 -15.969 4.531 3.512 1.00 0.00 H new TER 397 TRP A 21