USER MOD reduce.3.24.130724 H: found=0, std=0, add=348, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 351 hydrogens (8 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 Set 1.1: A 18 THR OG1 : rot 74:sc= -0.0916 USER MOD Set 1.2: B 5 TYR OH : rot 89:sc= 0.11 USER MOD Set 2.1: A 7 GLN : amide:sc= -1.33 X(o=-0.11,f=-0.36) USER MOD Set 2.2: A 8 THR OG1 : rot 107:sc= 1.22 USER MOD Single : A 12 THR OG1 : rot 180:sc= 0 USER MOD Single : A 16 SER OG : rot 116:sc= 1.02 USER MOD Single : A 17 MET CE :methyl 134:sc= -0.21 (180deg=-0.899) USER MOD Single : A 21 SER OG : rot 180:sc= 0 USER MOD Single : B 1 ARG N :NH3+ 165:sc= 0.888 (180deg=-0.223) USER MOD Single : B 21 THR OG1 : rot 79:sc= -0.338! USER MOD Single : B 25 SER OG : rot -156:sc= 1.96 USER MOD ----------------------------------------------------------------- ATOM 1 N ARG B 1 -3.399 -8.058 -6.812 1.00 0.00 N ATOM 2 CA ARG B 1 -1.995 -8.132 -6.350 1.00 0.00 C ATOM 3 C ARG B 1 -1.127 -8.899 -7.340 1.00 0.00 C ATOM 4 O ARG B 1 -1.520 -9.955 -7.830 1.00 0.00 O ATOM 5 CB ARG B 1 -1.955 -8.824 -4.987 1.00 0.00 C ATOM 6 CG ARG B 1 -0.563 -8.908 -4.379 1.00 0.00 C ATOM 7 CD ARG B 1 -0.077 -7.565 -3.859 1.00 0.00 C ATOM 8 NE ARG B 1 0.111 -6.570 -4.919 1.00 0.00 N ATOM 9 CZ ARG B 1 1.295 -6.242 -5.433 1.00 0.00 C ATOM 10 NH1 ARG B 1 2.402 -6.798 -4.976 1.00 0.00 N ATOM 11 NH2 ARG B 1 1.374 -5.351 -6.406 1.00 0.00 N ATOM 0 H1 ARG B 1 -4.009 -7.764 -6.023 1.00 0.00 H new ATOM 0 H2 ARG B 1 -3.474 -7.366 -7.584 1.00 0.00 H new ATOM 0 H3 ARG B 1 -3.702 -8.992 -7.154 1.00 0.00 H new ATOM 0 HA ARG B 1 -1.600 -7.119 -6.271 1.00 0.00 H new ATOM 0 HB2 ARG B 1 -2.609 -8.288 -4.299 1.00 0.00 H new ATOM 0 HB3 ARG B 1 -2.357 -9.832 -5.090 1.00 0.00 H new ATOM 0 HG2 ARG B 1 -0.569 -9.630 -3.563 1.00 0.00 H new ATOM 0 HG3 ARG B 1 0.136 -9.279 -5.128 1.00 0.00 H new ATOM 0 HD2 ARG B 1 -0.795 -7.182 -3.133 1.00 0.00 H new ATOM 0 HD3 ARG B 1 0.866 -7.707 -3.331 1.00 0.00 H new ATOM 0 HE ARG B 1 -0.716 -6.100 -5.286 1.00 0.00 H new ATOM 0 HH11 ARG B 1 2.355 -7.485 -4.223 1.00 0.00 H new ATOM 0 HH12 ARG B 1 3.304 -6.541 -5.376 1.00 0.00 H new ATOM 0 HH21 ARG B 1 0.526 -4.912 -6.766 1.00 0.00 H new ATOM 0 HH22 ARG B 1 2.283 -5.102 -6.797 1.00 0.00 H new ATOM 27 N ALA B 2 0.059 -8.365 -7.615 1.00 0.00 N ATOM 28 CA ALA B 2 0.996 -9.007 -8.528 1.00 0.00 C ATOM 29 C ALA B 2 1.878 -9.999 -7.773 1.00 0.00 C ATOM 30 O ALA B 2 2.032 -11.148 -8.183 1.00 0.00 O ATOM 31 CB ALA B 2 1.849 -7.962 -9.232 1.00 0.00 C ATOM 0 H ALA B 2 0.394 -7.487 -7.217 1.00 0.00 H new ATOM 0 HA ALA B 2 0.429 -9.554 -9.281 1.00 0.00 H new ATOM 0 HB1 ALA B 2 2.544 -8.457 -9.911 1.00 0.00 H new ATOM 0 HB2 ALA B 2 1.206 -7.289 -9.799 1.00 0.00 H new ATOM 0 HB3 ALA B 2 2.409 -7.391 -8.492 1.00 0.00 H new ATOM 37 N ALA B 3 2.446 -9.545 -6.660 1.00 0.00 N ATOM 38 CA ALA B 3 3.304 -10.386 -5.832 1.00 0.00 C ATOM 39 C ALA B 3 2.468 -11.383 -5.033 1.00 0.00 C ATOM 40 O ALA B 3 1.339 -11.084 -4.663 1.00 0.00 O ATOM 41 CB ALA B 3 4.150 -9.529 -4.899 1.00 0.00 C ATOM 0 H ALA B 3 2.327 -8.595 -6.309 1.00 0.00 H new ATOM 0 HA ALA B 3 3.972 -10.946 -6.486 1.00 0.00 H new ATOM 0 HB1 ALA B 3 4.784 -10.172 -4.289 1.00 0.00 H new ATOM 0 HB2 ALA B 3 4.775 -8.858 -5.488 1.00 0.00 H new ATOM 0 HB3 ALA B 3 3.498 -8.943 -4.252 1.00 0.00 H new ATOM 47 N PRO B 4 3.007 -12.584 -4.773 1.00 0.00 N ATOM 48 CA PRO B 4 2.296 -13.635 -4.027 1.00 0.00 C ATOM 49 C PRO B 4 1.760 -13.170 -2.672 1.00 0.00 C ATOM 50 O PRO B 4 0.629 -13.478 -2.304 1.00 0.00 O ATOM 51 CB PRO B 4 3.368 -14.707 -3.825 1.00 0.00 C ATOM 52 CG PRO B 4 4.320 -14.507 -4.952 1.00 0.00 C ATOM 53 CD PRO B 4 4.345 -13.027 -5.206 1.00 0.00 C ATOM 0 HA PRO B 4 1.412 -13.971 -4.569 1.00 0.00 H new ATOM 0 HB2 PRO B 4 3.865 -14.593 -2.862 1.00 0.00 H new ATOM 0 HB3 PRO B 4 2.936 -15.708 -3.844 1.00 0.00 H new ATOM 0 HG2 PRO B 4 5.313 -14.877 -4.696 1.00 0.00 H new ATOM 0 HG3 PRO B 4 3.996 -15.051 -5.839 1.00 0.00 H new ATOM 0 HD2 PRO B 4 5.135 -12.535 -4.638 1.00 0.00 H new ATOM 0 HD3 PRO B 4 4.522 -12.803 -6.258 1.00 0.00 H new ATOM 61 N TYR B 5 2.581 -12.443 -1.930 1.00 0.00 N ATOM 62 CA TYR B 5 2.181 -11.957 -0.614 1.00 0.00 C ATOM 63 C TYR B 5 1.640 -10.530 -0.696 1.00 0.00 C ATOM 64 O TYR B 5 2.107 -9.722 -1.503 1.00 0.00 O ATOM 65 CB TYR B 5 3.354 -12.044 0.375 1.00 0.00 C ATOM 66 CG TYR B 5 4.394 -10.948 0.236 1.00 0.00 C ATOM 67 CD1 TYR B 5 5.422 -11.042 -0.695 1.00 0.00 C ATOM 68 CD2 TYR B 5 4.347 -9.819 1.047 1.00 0.00 C ATOM 69 CE1 TYR B 5 6.371 -10.043 -0.815 1.00 0.00 C ATOM 70 CE2 TYR B 5 5.289 -8.816 0.933 1.00 0.00 C ATOM 71 CZ TYR B 5 6.300 -8.932 0.001 1.00 0.00 C ATOM 72 OH TYR B 5 7.240 -7.931 -0.110 1.00 0.00 O ATOM 0 H TYR B 5 3.524 -12.176 -2.213 1.00 0.00 H new ATOM 0 HA TYR B 5 1.378 -12.596 -0.247 1.00 0.00 H new ATOM 0 HB2 TYR B 5 2.956 -12.020 1.390 1.00 0.00 H new ATOM 0 HB3 TYR B 5 3.846 -13.009 0.248 1.00 0.00 H new ATOM 0 HD1 TYR B 5 5.481 -11.910 -1.335 1.00 0.00 H new ATOM 0 HD2 TYR B 5 3.559 -9.725 1.780 1.00 0.00 H new ATOM 0 HE1 TYR B 5 7.163 -10.132 -1.543 1.00 0.00 H new ATOM 0 HE2 TYR B 5 5.235 -7.945 1.570 1.00 0.00 H new ATOM 0 HH TYR B 5 6.942 -7.275 -0.774 1.00 0.00 H new ATOM 82 N GLY B 6 0.655 -10.227 0.141 1.00 0.00 N ATOM 83 CA GLY B 6 0.065 -8.903 0.152 1.00 0.00 C ATOM 84 C GLY B 6 -0.900 -8.716 1.306 1.00 0.00 C ATOM 85 O GLY B 6 -1.733 -9.580 1.569 1.00 0.00 O ATOM 0 H GLY B 6 0.253 -10.879 0.815 1.00 0.00 H new ATOM 0 HA2 GLY B 6 0.855 -8.155 0.217 1.00 0.00 H new ATOM 0 HA3 GLY B 6 -0.459 -8.733 -0.789 1.00 0.00 H new ATOM 89 N VAL B 7 -0.787 -7.586 1.992 1.00 0.00 N ATOM 90 CA VAL B 7 -1.658 -7.282 3.122 1.00 0.00 C ATOM 91 C VAL B 7 -2.866 -6.472 2.659 1.00 0.00 C ATOM 92 O VAL B 7 -2.756 -5.661 1.744 1.00 0.00 O ATOM 93 CB VAL B 7 -0.892 -6.525 4.236 1.00 0.00 C ATOM 94 CG1 VAL B 7 -0.280 -5.236 3.708 1.00 0.00 C ATOM 95 CG2 VAL B 7 -1.792 -6.244 5.432 1.00 0.00 C ATOM 0 H VAL B 7 -0.099 -6.862 1.785 1.00 0.00 H new ATOM 0 HA VAL B 7 -2.007 -8.226 3.540 1.00 0.00 H new ATOM 0 HB VAL B 7 -0.080 -7.171 4.570 1.00 0.00 H new ATOM 0 HG11 VAL B 7 0.250 -4.728 4.514 1.00 0.00 H new ATOM 0 HG12 VAL B 7 0.418 -5.467 2.903 1.00 0.00 H new ATOM 0 HG13 VAL B 7 -1.069 -4.587 3.328 1.00 0.00 H new ATOM 0 HG21 VAL B 7 -1.226 -5.712 6.196 1.00 0.00 H new ATOM 0 HG22 VAL B 7 -2.637 -5.633 5.116 1.00 0.00 H new ATOM 0 HG23 VAL B 7 -2.158 -7.186 5.841 1.00 0.00 H new ATOM 105 N ARG B 8 -4.012 -6.703 3.288 1.00 0.00 N ATOM 106 CA ARG B 8 -5.237 -5.991 2.939 1.00 0.00 C ATOM 107 C ARG B 8 -5.175 -4.546 3.407 1.00 0.00 C ATOM 108 O ARG B 8 -5.109 -4.277 4.606 1.00 0.00 O ATOM 109 CB ARG B 8 -6.457 -6.662 3.568 1.00 0.00 C ATOM 110 CG ARG B 8 -6.970 -7.867 2.804 1.00 0.00 C ATOM 111 CD ARG B 8 -7.578 -7.449 1.477 1.00 0.00 C ATOM 112 NE ARG B 8 -8.377 -8.516 0.873 1.00 0.00 N ATOM 113 CZ ARG B 8 -9.549 -8.941 1.348 1.00 0.00 C ATOM 114 NH1 ARG B 8 -10.086 -8.370 2.425 1.00 0.00 N ATOM 115 NH2 ARG B 8 -10.197 -9.918 0.727 1.00 0.00 N ATOM 0 H ARG B 8 -4.119 -7.379 4.044 1.00 0.00 H new ATOM 0 HA ARG B 8 -5.330 -6.018 1.853 1.00 0.00 H new ATOM 0 HB2 ARG B 8 -6.205 -6.970 4.583 1.00 0.00 H new ATOM 0 HB3 ARG B 8 -7.259 -5.929 3.648 1.00 0.00 H new ATOM 0 HG2 ARG B 8 -6.153 -8.567 2.630 1.00 0.00 H new ATOM 0 HG3 ARG B 8 -7.716 -8.391 3.402 1.00 0.00 H new ATOM 0 HD2 ARG B 8 -8.204 -6.570 1.627 1.00 0.00 H new ATOM 0 HD3 ARG B 8 -6.783 -7.160 0.790 1.00 0.00 H new ATOM 0 HE ARG B 8 -8.013 -8.965 0.032 1.00 0.00 H new ATOM 0 HH11 ARG B 8 -9.601 -7.603 2.891 1.00 0.00 H new ATOM 0 HH12 ARG B 8 -10.982 -8.699 2.783 1.00 0.00 H new ATOM 0 HH21 ARG B 8 -9.799 -10.342 -0.111 1.00 0.00 H new ATOM 0 HH22 ARG B 8 -11.093 -10.245 1.088 1.00 0.00 H new ATOM 129 N LEU B 9 -5.211 -3.625 2.460 1.00 0.00 N ATOM 130 CA LEU B 9 -5.170 -2.206 2.766 1.00 0.00 C ATOM 131 C LEU B 9 -6.260 -1.488 1.981 1.00 0.00 C ATOM 132 O LEU B 9 -6.477 -1.782 0.804 1.00 0.00 O ATOM 133 CB LEU B 9 -3.799 -1.622 2.418 1.00 0.00 C ATOM 134 CG LEU B 9 -2.600 -2.315 3.070 1.00 0.00 C ATOM 135 CD1 LEU B 9 -1.305 -1.685 2.591 1.00 0.00 C ATOM 136 CD2 LEU B 9 -2.693 -2.248 4.585 1.00 0.00 C ATOM 0 H LEU B 9 -5.269 -3.837 1.464 1.00 0.00 H new ATOM 0 HA LEU B 9 -5.340 -2.067 3.834 1.00 0.00 H new ATOM 0 HB2 LEU B 9 -3.673 -1.658 1.336 1.00 0.00 H new ATOM 0 HB3 LEU B 9 -3.788 -0.571 2.705 1.00 0.00 H new ATOM 0 HG LEU B 9 -2.610 -3.365 2.776 1.00 0.00 H new ATOM 0 HD11 LEU B 9 -0.460 -2.187 3.062 1.00 0.00 H new ATOM 0 HD12 LEU B 9 -1.230 -1.787 1.508 1.00 0.00 H new ATOM 0 HD13 LEU B 9 -1.294 -0.628 2.858 1.00 0.00 H new ATOM 0 HD21 LEU B 9 -1.830 -2.747 5.025 1.00 0.00 H new ATOM 0 HD22 LEU B 9 -2.710 -1.205 4.903 1.00 0.00 H new ATOM 0 HD23 LEU B 9 -3.606 -2.743 4.916 1.00 0.00 H new ATOM 148 N CYS B 10 -6.958 -0.566 2.630 1.00 0.00 N ATOM 149 CA CYS B 10 -8.037 0.158 1.973 1.00 0.00 C ATOM 150 C CYS B 10 -8.075 1.625 2.411 1.00 0.00 C ATOM 151 O CYS B 10 -7.767 1.953 3.558 1.00 0.00 O ATOM 152 CB CYS B 10 -9.388 -0.508 2.283 1.00 0.00 C ATOM 153 SG CYS B 10 -9.418 -2.321 2.046 1.00 0.00 S ATOM 0 H CYS B 10 -6.798 -0.303 3.603 1.00 0.00 H new ATOM 0 HA CYS B 10 -7.851 0.126 0.899 1.00 0.00 H new ATOM 0 HB2 CYS B 10 -9.659 -0.286 3.315 1.00 0.00 H new ATOM 0 HB3 CYS B 10 -10.153 -0.060 1.649 1.00 0.00 H new ATOM 158 N GLY B 11 -8.458 2.493 1.478 1.00 0.00 N ATOM 159 CA GLY B 11 -8.565 3.918 1.751 1.00 0.00 C ATOM 160 C GLY B 11 -7.300 4.547 2.305 1.00 0.00 C ATOM 161 O GLY B 11 -6.191 4.285 1.831 1.00 0.00 O ATOM 0 H GLY B 11 -8.700 2.230 0.523 1.00 0.00 H new ATOM 0 HA2 GLY B 11 -8.839 4.432 0.830 1.00 0.00 H new ATOM 0 HA3 GLY B 11 -9.377 4.080 2.460 1.00 0.00 H new ATOM 165 N ARG B 12 -7.478 5.386 3.319 1.00 0.00 N ATOM 166 CA ARG B 12 -6.368 6.076 3.959 1.00 0.00 C ATOM 167 C ARG B 12 -5.507 5.083 4.730 1.00 0.00 C ATOM 168 O ARG B 12 -4.318 5.312 4.935 1.00 0.00 O ATOM 169 CB ARG B 12 -6.898 7.170 4.897 1.00 0.00 C ATOM 170 CG ARG B 12 -6.101 8.475 4.869 1.00 0.00 C ATOM 171 CD ARG B 12 -4.696 8.310 5.432 1.00 0.00 C ATOM 172 NE ARG B 12 -4.037 9.597 5.699 1.00 0.00 N ATOM 173 CZ ARG B 12 -3.573 10.435 4.759 1.00 0.00 C ATOM 174 NH1 ARG B 12 -3.655 10.126 3.471 1.00 0.00 N ATOM 175 NH2 ARG B 12 -3.016 11.584 5.115 1.00 0.00 N ATOM 0 H ARG B 12 -8.391 5.605 3.718 1.00 0.00 H new ATOM 0 HA ARG B 12 -5.752 6.545 3.191 1.00 0.00 H new ATOM 0 HB2 ARG B 12 -7.933 7.386 4.633 1.00 0.00 H new ATOM 0 HB3 ARG B 12 -6.903 6.785 5.917 1.00 0.00 H new ATOM 0 HG2 ARG B 12 -6.038 8.837 3.843 1.00 0.00 H new ATOM 0 HG3 ARG B 12 -6.632 9.234 5.443 1.00 0.00 H new ATOM 0 HD2 ARG B 12 -4.744 7.733 6.355 1.00 0.00 H new ATOM 0 HD3 ARG B 12 -4.092 7.736 4.729 1.00 0.00 H new ATOM 0 HE ARG B 12 -3.924 9.874 6.674 1.00 0.00 H new ATOM 0 HH11 ARG B 12 -4.075 9.242 3.184 1.00 0.00 H new ATOM 0 HH12 ARG B 12 -3.298 10.773 2.768 1.00 0.00 H new ATOM 0 HH21 ARG B 12 -2.941 11.830 6.102 1.00 0.00 H new ATOM 0 HH22 ARG B 12 -2.663 12.222 4.402 1.00 0.00 H new ATOM 189 N GLU B 13 -6.115 3.976 5.144 1.00 0.00 N ATOM 190 CA GLU B 13 -5.415 2.938 5.889 1.00 0.00 C ATOM 191 C GLU B 13 -4.351 2.334 4.995 1.00 0.00 C ATOM 192 O GLU B 13 -3.225 2.071 5.422 1.00 0.00 O ATOM 193 CB GLU B 13 -6.402 1.870 6.377 1.00 0.00 C ATOM 194 CG GLU B 13 -7.381 2.370 7.442 1.00 0.00 C ATOM 195 CD GLU B 13 -8.090 3.654 7.046 1.00 0.00 C ATOM 196 OE1 GLU B 13 -8.791 3.657 6.013 1.00 0.00 O ATOM 197 OE2 GLU B 13 -7.901 4.678 7.741 1.00 0.00 O ATOM 0 H GLU B 13 -7.100 3.775 4.974 1.00 0.00 H new ATOM 0 HA GLU B 13 -4.940 3.368 6.771 1.00 0.00 H new ATOM 0 HB2 GLU B 13 -6.968 1.496 5.524 1.00 0.00 H new ATOM 0 HB3 GLU B 13 -5.840 1.028 6.781 1.00 0.00 H new ATOM 0 HG2 GLU B 13 -8.124 1.597 7.635 1.00 0.00 H new ATOM 0 HG3 GLU B 13 -6.841 2.533 8.375 1.00 0.00 H new ATOM 204 N PHE B 14 -4.713 2.186 3.732 1.00 0.00 N ATOM 205 CA PHE B 14 -3.810 1.689 2.712 1.00 0.00 C ATOM 206 C PHE B 14 -2.635 2.648 2.587 1.00 0.00 C ATOM 207 O PHE B 14 -1.467 2.250 2.585 1.00 0.00 O ATOM 208 CB PHE B 14 -4.576 1.585 1.386 1.00 0.00 C ATOM 209 CG PHE B 14 -3.738 1.798 0.157 1.00 0.00 C ATOM 210 CD1 PHE B 14 -2.692 0.950 -0.156 1.00 0.00 C ATOM 211 CD2 PHE B 14 -4.001 2.874 -0.678 1.00 0.00 C ATOM 212 CE1 PHE B 14 -1.922 1.173 -1.280 1.00 0.00 C ATOM 213 CE2 PHE B 14 -3.237 3.097 -1.801 1.00 0.00 C ATOM 214 CZ PHE B 14 -2.196 2.248 -2.103 1.00 0.00 C ATOM 0 H PHE B 14 -5.646 2.409 3.385 1.00 0.00 H new ATOM 0 HA PHE B 14 -3.429 0.703 2.976 1.00 0.00 H new ATOM 0 HB2 PHE B 14 -5.040 0.600 1.327 1.00 0.00 H new ATOM 0 HB3 PHE B 14 -5.383 2.318 1.390 1.00 0.00 H new ATOM 0 HD1 PHE B 14 -2.476 0.107 0.483 1.00 0.00 H new ATOM 0 HD2 PHE B 14 -4.815 3.545 -0.444 1.00 0.00 H new ATOM 0 HE1 PHE B 14 -1.105 0.507 -1.516 1.00 0.00 H new ATOM 0 HE2 PHE B 14 -3.454 3.937 -2.444 1.00 0.00 H new ATOM 0 HZ PHE B 14 -1.594 2.422 -2.983 1.00 0.00 H new ATOM 224 N ILE B 15 -2.973 3.924 2.499 1.00 0.00 N ATOM 225 CA ILE B 15 -1.991 4.984 2.379 1.00 0.00 C ATOM 226 C ILE B 15 -1.025 4.987 3.566 1.00 0.00 C ATOM 227 O ILE B 15 0.165 5.232 3.396 1.00 0.00 O ATOM 228 CB ILE B 15 -2.688 6.355 2.248 1.00 0.00 C ATOM 229 CG1 ILE B 15 -3.607 6.344 1.022 1.00 0.00 C ATOM 230 CG2 ILE B 15 -1.669 7.481 2.146 1.00 0.00 C ATOM 231 CD1 ILE B 15 -4.351 7.640 0.793 1.00 0.00 C ATOM 0 H ILE B 15 -3.939 4.252 2.509 1.00 0.00 H new ATOM 0 HA ILE B 15 -1.410 4.798 1.476 1.00 0.00 H new ATOM 0 HB ILE B 15 -3.284 6.533 3.143 1.00 0.00 H new ATOM 0 HG12 ILE B 15 -3.011 6.119 0.137 1.00 0.00 H new ATOM 0 HG13 ILE B 15 -4.331 5.537 1.132 1.00 0.00 H new ATOM 0 HG21 ILE B 15 -2.189 8.435 2.055 1.00 0.00 H new ATOM 0 HG22 ILE B 15 -1.047 7.491 3.041 1.00 0.00 H new ATOM 0 HG23 ILE B 15 -1.041 7.325 1.269 1.00 0.00 H new ATOM 0 HD11 ILE B 15 -4.978 7.548 -0.094 1.00 0.00 H new ATOM 0 HD12 ILE B 15 -4.976 7.859 1.659 1.00 0.00 H new ATOM 0 HD13 ILE B 15 -3.636 8.450 0.649 1.00 0.00 H new ATOM 243 N ARG B 16 -1.535 4.702 4.766 1.00 0.00 N ATOM 244 CA ARG B 16 -0.693 4.679 5.964 1.00 0.00 C ATOM 245 C ARG B 16 0.489 3.728 5.788 1.00 0.00 C ATOM 246 O ARG B 16 1.621 4.080 6.100 1.00 0.00 O ATOM 247 CB ARG B 16 -1.481 4.243 7.206 1.00 0.00 C ATOM 248 CG ARG B 16 -2.768 5.009 7.461 1.00 0.00 C ATOM 249 CD ARG B 16 -3.339 4.666 8.829 1.00 0.00 C ATOM 250 NE ARG B 16 -4.787 4.873 8.911 1.00 0.00 N ATOM 251 CZ ARG B 16 -5.477 4.842 10.055 1.00 0.00 C ATOM 252 NH1 ARG B 16 -4.839 4.713 11.216 1.00 0.00 N ATOM 253 NH2 ARG B 16 -6.798 4.942 10.038 1.00 0.00 N ATOM 0 H ARG B 16 -2.518 4.486 4.934 1.00 0.00 H new ATOM 0 HA ARG B 16 -0.333 5.698 6.105 1.00 0.00 H new ATOM 0 HB2 ARG B 16 -1.721 3.184 7.110 1.00 0.00 H new ATOM 0 HB3 ARG B 16 -0.837 4.346 8.079 1.00 0.00 H new ATOM 0 HG2 ARG B 16 -2.577 6.080 7.400 1.00 0.00 H new ATOM 0 HG3 ARG B 16 -3.498 4.771 6.687 1.00 0.00 H new ATOM 0 HD2 ARG B 16 -3.112 3.625 9.061 1.00 0.00 H new ATOM 0 HD3 ARG B 16 -2.846 5.276 9.586 1.00 0.00 H new ATOM 0 HE ARG B 16 -5.297 5.051 8.046 1.00 0.00 H new ATOM 0 HH11 ARG B 16 -3.822 4.638 11.233 1.00 0.00 H new ATOM 0 HH12 ARG B 16 -5.367 4.690 12.088 1.00 0.00 H new ATOM 0 HH21 ARG B 16 -7.290 5.043 9.150 1.00 0.00 H new ATOM 0 HH22 ARG B 16 -7.323 4.918 10.912 1.00 0.00 H new ATOM 267 N ALA B 17 0.218 2.523 5.294 1.00 0.00 N ATOM 268 CA ALA B 17 1.266 1.525 5.090 1.00 0.00 C ATOM 269 C ALA B 17 2.269 1.984 4.036 1.00 0.00 C ATOM 270 O ALA B 17 3.474 1.778 4.188 1.00 0.00 O ATOM 271 CB ALA B 17 0.658 0.188 4.703 1.00 0.00 C ATOM 0 H ALA B 17 -0.717 2.213 5.028 1.00 0.00 H new ATOM 0 HA ALA B 17 1.803 1.404 6.031 1.00 0.00 H new ATOM 0 HB1 ALA B 17 1.452 -0.544 4.555 1.00 0.00 H new ATOM 0 HB2 ALA B 17 -0.006 -0.153 5.497 1.00 0.00 H new ATOM 0 HB3 ALA B 17 0.091 0.300 3.779 1.00 0.00 H new ATOM 277 N VAL B 18 1.771 2.629 2.987 1.00 0.00 N ATOM 278 CA VAL B 18 2.629 3.145 1.926 1.00 0.00 C ATOM 279 C VAL B 18 3.561 4.189 2.509 1.00 0.00 C ATOM 280 O VAL B 18 4.760 4.223 2.226 1.00 0.00 O ATOM 281 CB VAL B 18 1.797 3.798 0.800 1.00 0.00 C ATOM 282 CG1 VAL B 18 2.694 4.343 -0.300 1.00 0.00 C ATOM 283 CG2 VAL B 18 0.787 2.817 0.232 1.00 0.00 C ATOM 0 H VAL B 18 0.776 2.807 2.848 1.00 0.00 H new ATOM 0 HA VAL B 18 3.192 2.312 1.505 1.00 0.00 H new ATOM 0 HB VAL B 18 1.251 4.635 1.235 1.00 0.00 H new ATOM 0 HG11 VAL B 18 2.080 4.797 -1.078 1.00 0.00 H new ATOM 0 HG12 VAL B 18 3.365 5.094 0.117 1.00 0.00 H new ATOM 0 HG13 VAL B 18 3.280 3.530 -0.728 1.00 0.00 H new ATOM 0 HG21 VAL B 18 0.214 3.301 -0.559 1.00 0.00 H new ATOM 0 HG22 VAL B 18 1.310 1.952 -0.176 1.00 0.00 H new ATOM 0 HG23 VAL B 18 0.111 2.492 1.023 1.00 0.00 H new ATOM 293 N ILE B 19 2.976 5.029 3.336 1.00 0.00 N ATOM 294 CA ILE B 19 3.691 6.100 4.008 1.00 0.00 C ATOM 295 C ILE B 19 4.703 5.516 4.987 1.00 0.00 C ATOM 296 O ILE B 19 5.860 5.921 5.014 1.00 0.00 O ATOM 297 CB ILE B 19 2.697 7.029 4.745 1.00 0.00 C ATOM 298 CG1 ILE B 19 2.017 8.013 3.778 1.00 0.00 C ATOM 299 CG2 ILE B 19 3.403 7.803 5.846 1.00 0.00 C ATOM 300 CD1 ILE B 19 1.827 7.519 2.357 1.00 0.00 C ATOM 0 H ILE B 19 1.983 4.990 3.565 1.00 0.00 H new ATOM 0 HA ILE B 19 4.225 6.690 3.264 1.00 0.00 H new ATOM 0 HB ILE B 19 1.928 6.394 5.185 1.00 0.00 H new ATOM 0 HG12 ILE B 19 1.040 8.276 4.185 1.00 0.00 H new ATOM 0 HG13 ILE B 19 2.607 8.929 3.748 1.00 0.00 H new ATOM 0 HG21 ILE B 19 2.687 8.450 6.352 1.00 0.00 H new ATOM 0 HG22 ILE B 19 3.832 7.104 6.565 1.00 0.00 H new ATOM 0 HG23 ILE B 19 4.197 8.410 5.412 1.00 0.00 H new ATOM 0 HD11 ILE B 19 1.339 8.293 1.765 1.00 0.00 H new ATOM 0 HD12 ILE B 19 2.798 7.286 1.920 1.00 0.00 H new ATOM 0 HD13 ILE B 19 1.207 6.622 2.363 1.00 0.00 H new ATOM 312 N PHE B 20 4.246 4.547 5.766 1.00 0.00 N ATOM 313 CA PHE B 20 5.073 3.852 6.748 1.00 0.00 C ATOM 314 C PHE B 20 6.312 3.262 6.090 1.00 0.00 C ATOM 315 O PHE B 20 7.428 3.419 6.581 1.00 0.00 O ATOM 316 CB PHE B 20 4.263 2.727 7.396 1.00 0.00 C ATOM 317 CG PHE B 20 3.706 3.062 8.748 1.00 0.00 C ATOM 318 CD1 PHE B 20 3.145 4.303 9.002 1.00 0.00 C ATOM 319 CD2 PHE B 20 3.741 2.125 9.764 1.00 0.00 C ATOM 320 CE1 PHE B 20 2.630 4.601 10.248 1.00 0.00 C ATOM 321 CE2 PHE B 20 3.228 2.416 11.011 1.00 0.00 C ATOM 322 CZ PHE B 20 2.670 3.655 11.255 1.00 0.00 C ATOM 0 H PHE B 20 3.282 4.216 5.736 1.00 0.00 H new ATOM 0 HA PHE B 20 5.386 4.571 7.505 1.00 0.00 H new ATOM 0 HB2 PHE B 20 3.440 2.461 6.733 1.00 0.00 H new ATOM 0 HB3 PHE B 20 4.897 1.845 7.486 1.00 0.00 H new ATOM 0 HD1 PHE B 20 3.110 5.045 8.218 1.00 0.00 H new ATOM 0 HD2 PHE B 20 4.175 1.154 9.579 1.00 0.00 H new ATOM 0 HE1 PHE B 20 2.196 5.572 10.436 1.00 0.00 H new ATOM 0 HE2 PHE B 20 3.263 1.675 11.796 1.00 0.00 H new ATOM 0 HZ PHE B 20 2.266 3.884 12.230 1.00 0.00 H new ATOM 332 N THR B 21 6.094 2.587 4.972 1.00 0.00 N ATOM 333 CA THR B 21 7.169 1.963 4.221 1.00 0.00 C ATOM 334 C THR B 21 8.097 3.021 3.621 1.00 0.00 C ATOM 335 O THR B 21 9.305 2.816 3.500 1.00 0.00 O ATOM 336 CB THR B 21 6.593 1.075 3.100 1.00 0.00 C ATOM 337 OG1 THR B 21 5.603 0.191 3.649 1.00 0.00 O ATOM 338 CG2 THR B 21 7.690 0.258 2.435 1.00 0.00 C ATOM 0 H THR B 21 5.169 2.457 4.562 1.00 0.00 H new ATOM 0 HA THR B 21 7.746 1.342 4.906 1.00 0.00 H new ATOM 0 HB THR B 21 6.139 1.720 2.348 1.00 0.00 H new ATOM 0 HG1 THR B 21 4.760 0.677 3.768 1.00 0.00 H new ATOM 0 HG21 THR B 21 7.257 -0.360 1.648 1.00 0.00 H new ATOM 0 HG22 THR B 21 8.432 0.929 2.003 1.00 0.00 H new ATOM 0 HG23 THR B 21 8.168 -0.382 3.177 1.00 0.00 H new ATOM 346 N CYS B 22 7.513 4.150 3.249 1.00 0.00 N ATOM 347 CA CYS B 22 8.258 5.254 2.662 1.00 0.00 C ATOM 348 C CYS B 22 9.101 5.971 3.711 1.00 0.00 C ATOM 349 O CYS B 22 10.241 6.358 3.457 1.00 0.00 O ATOM 350 CB CYS B 22 7.283 6.255 2.043 1.00 0.00 C ATOM 351 SG CYS B 22 8.073 7.540 1.027 1.00 0.00 S ATOM 0 H CYS B 22 6.513 4.327 3.345 1.00 0.00 H new ATOM 0 HA CYS B 22 8.922 4.846 1.899 1.00 0.00 H new ATOM 0 HB2 CYS B 22 6.565 5.712 1.428 1.00 0.00 H new ATOM 0 HB3 CYS B 22 6.719 6.736 2.842 1.00 0.00 H new ATOM 356 N GLY B 23 8.510 6.173 4.876 1.00 0.00 N ATOM 357 CA GLY B 23 9.176 6.873 5.948 1.00 0.00 C ATOM 358 C GLY B 23 8.483 8.188 6.230 1.00 0.00 C ATOM 359 O GLY B 23 8.188 8.518 7.378 1.00 0.00 O ATOM 0 H GLY B 23 7.566 5.858 5.099 1.00 0.00 H new ATOM 0 HA2 GLY B 23 9.179 6.256 6.847 1.00 0.00 H new ATOM 0 HA3 GLY B 23 10.217 7.053 5.681 1.00 0.00 H new ATOM 363 N GLY B 24 8.204 8.933 5.166 1.00 0.00 N ATOM 364 CA GLY B 24 7.525 10.202 5.301 1.00 0.00 C ATOM 365 C GLY B 24 7.770 11.111 4.109 1.00 0.00 C ATOM 366 O GLY B 24 8.849 11.080 3.518 1.00 0.00 O ATOM 0 H GLY B 24 8.439 8.676 4.207 1.00 0.00 H new ATOM 0 HA2 GLY B 24 6.454 10.030 5.411 1.00 0.00 H new ATOM 0 HA3 GLY B 24 7.863 10.699 6.211 1.00 0.00 H new ATOM 370 N SER B 25 6.770 11.915 3.754 1.00 0.00 N ATOM 371 CA SER B 25 6.879 12.834 2.623 1.00 0.00 C ATOM 372 C SER B 25 5.710 13.829 2.611 1.00 0.00 C ATOM 373 O SER B 25 5.718 14.812 3.354 1.00 0.00 O ATOM 374 CB SER B 25 6.946 12.050 1.306 1.00 0.00 C ATOM 375 OG SER B 25 5.943 11.050 1.256 1.00 0.00 O ATOM 0 H SER B 25 5.871 11.949 4.236 1.00 0.00 H new ATOM 0 HA SER B 25 7.801 13.406 2.730 1.00 0.00 H new ATOM 0 HB2 SER B 25 6.825 12.734 0.466 1.00 0.00 H new ATOM 0 HB3 SER B 25 7.929 11.589 1.203 1.00 0.00 H new ATOM 0 HG SER B 25 6.220 10.340 0.640 1.00 0.00 H new ATOM 381 N ARG B 26 4.703 13.572 1.778 1.00 0.00 N ATOM 382 CA ARG B 26 3.542 14.450 1.691 1.00 0.00 C ATOM 383 C ARG B 26 2.305 13.667 1.301 1.00 0.00 C ATOM 384 O ARG B 26 2.233 13.080 0.223 1.00 0.00 O ATOM 385 CB ARG B 26 3.813 15.569 0.702 1.00 0.00 C ATOM 386 CG ARG B 26 2.686 16.596 0.573 1.00 0.00 C ATOM 387 CD ARG B 26 1.876 16.752 1.858 1.00 0.00 C ATOM 388 NE ARG B 26 2.700 17.095 3.017 1.00 0.00 N ATOM 389 CZ ARG B 26 2.284 16.986 4.281 1.00 0.00 C ATOM 390 NH1 ARG B 26 1.095 16.448 4.555 1.00 0.00 N ATOM 391 NH2 ARG B 26 3.072 17.380 5.277 1.00 0.00 N ATOM 0 H ARG B 26 4.669 12.764 1.156 1.00 0.00 H new ATOM 0 HA ARG B 26 3.359 14.890 2.671 1.00 0.00 H new ATOM 0 HB2 ARG B 26 4.725 16.086 1.000 1.00 0.00 H new ATOM 0 HB3 ARG B 26 4.001 15.131 -0.278 1.00 0.00 H new ATOM 0 HG2 ARG B 26 3.110 17.561 0.297 1.00 0.00 H new ATOM 0 HG3 ARG B 26 2.020 16.298 -0.237 1.00 0.00 H new ATOM 0 HD2 ARG B 26 1.122 17.526 1.714 1.00 0.00 H new ATOM 0 HD3 ARG B 26 1.344 15.822 2.060 1.00 0.00 H new ATOM 0 HE ARG B 26 3.646 17.437 2.850 1.00 0.00 H new ATOM 0 HH11 ARG B 26 0.498 16.117 3.797 1.00 0.00 H new ATOM 0 HH12 ARG B 26 0.783 16.367 5.523 1.00 0.00 H new ATOM 0 HH21 ARG B 26 3.995 17.766 5.075 1.00 0.00 H new ATOM 0 HH22 ARG B 26 2.754 17.297 6.243 1.00 0.00 H new ATOM 405 N TRP B 27 1.362 13.634 2.230 1.00 0.00 N ATOM 406 CA TRP B 27 0.123 12.892 2.077 1.00 0.00 C ATOM 407 C TRP B 27 -0.942 13.521 2.959 1.00 0.00 C ATOM 408 O TRP B 27 -0.668 14.616 3.507 1.00 0.00 O ATOM 409 CB TRP B 27 0.365 11.432 2.490 1.00 0.00 C ATOM 410 CG TRP B 27 1.737 11.239 3.067 1.00 0.00 C ATOM 411 CD1 TRP B 27 2.868 10.934 2.371 1.00 0.00 C ATOM 412 CD2 TRP B 27 2.129 11.364 4.439 1.00 0.00 C ATOM 413 NE1 TRP B 27 3.944 10.898 3.208 1.00 0.00 N ATOM 414 CE2 TRP B 27 3.518 11.136 4.493 1.00 0.00 C ATOM 415 CE3 TRP B 27 1.444 11.648 5.624 1.00 0.00 C ATOM 416 CZ2 TRP B 27 4.233 11.188 5.686 1.00 0.00 C ATOM 417 CZ3 TRP B 27 2.155 11.694 6.808 1.00 0.00 C ATOM 418 CH2 TRP B 27 3.537 11.465 6.832 1.00 0.00 C ATOM 419 OXT TRP B 27 -2.028 12.921 3.114 1.00 0.00 O ATOM 0 H TRP B 27 1.437 14.127 3.120 1.00 0.00 H new ATOM 0 HA TRP B 27 -0.213 12.919 1.040 1.00 0.00 H new ATOM 0 HB2 TRP B 27 -0.384 11.132 3.223 1.00 0.00 H new ATOM 0 HB3 TRP B 27 0.240 10.783 1.623 1.00 0.00 H new ATOM 0 HD1 TRP B 27 2.907 10.747 1.308 1.00 0.00 H new ATOM 0 HE1 TRP B 27 4.909 10.723 2.926 1.00 0.00 H new ATOM 0 HE3 TRP B 27 0.379 11.828 5.614 1.00 0.00 H new ATOM 0 HZ2 TRP B 27 5.299 11.016 5.707 1.00 0.00 H new ATOM 0 HZ3 TRP B 27 1.637 11.910 7.730 1.00 0.00 H new ATOM 0 HH2 TRP B 27 4.064 11.508 7.774 1.00 0.00 H new TER 430 TRP B 27 HETATM 431 N PCA A 4 -5.280 1.129 -9.157 1.00 0.00 N HETATM 432 CA PCA A 4 -5.075 0.073 -10.141 1.00 0.00 C HETATM 433 CB PCA A 4 -3.768 0.470 -10.808 1.00 0.00 C HETATM 434 CG PCA A 4 -3.286 1.725 -10.109 1.00 0.00 C HETATM 435 CD PCA A 4 -4.313 2.030 -9.040 1.00 0.00 C HETATM 436 OE PCA A 4 -4.234 2.935 -8.217 1.00 0.00 O HETATM 437 C PCA A 4 -4.952 -1.289 -9.476 1.00 0.00 C HETATM 438 O PCA A 4 -5.796 -2.163 -9.650 1.00 0.00 O HETATM 0 HA PCA A 4 -5.906 -0.020 -10.840 1.00 0.00 H new HETATM 0 HB2 PCA A 4 -3.031 -0.329 -10.721 1.00 0.00 H new HETATM 0 HB3 PCA A 4 -3.916 0.653 -11.872 1.00 0.00 H new HETATM 0 HG2 PCA A 4 -2.300 1.573 -9.670 1.00 0.00 H new HETATM 0 HG3 PCA A 4 -3.197 2.553 -10.812 1.00 0.00 H new ATOM 445 N ASP A 5 -3.894 -1.448 -8.698 1.00 0.00 N ATOM 446 CA ASP A 5 -3.644 -2.693 -7.982 1.00 0.00 C ATOM 447 C ASP A 5 -3.356 -2.406 -6.520 1.00 0.00 C ATOM 448 O ASP A 5 -4.042 -2.904 -5.637 1.00 0.00 O ATOM 449 CB ASP A 5 -2.466 -3.444 -8.600 1.00 0.00 C ATOM 450 CG ASP A 5 -2.076 -4.672 -7.794 1.00 0.00 C ATOM 451 OD1 ASP A 5 -2.860 -5.639 -7.755 1.00 0.00 O ATOM 452 OD2 ASP A 5 -0.986 -4.666 -7.187 1.00 0.00 O ATOM 0 H ASP A 5 -3.189 -0.727 -8.544 1.00 0.00 H new ATOM 0 HA ASP A 5 -4.535 -3.316 -8.058 1.00 0.00 H new ATOM 0 HB2 ASP A 5 -2.723 -3.746 -9.615 1.00 0.00 H new ATOM 0 HB3 ASP A 5 -1.610 -2.774 -8.674 1.00 0.00 H new ATOM 457 N LEU A 6 -2.348 -1.582 -6.271 1.00 0.00 N ATOM 458 CA LEU A 6 -1.981 -1.220 -4.906 1.00 0.00 C ATOM 459 C LEU A 6 -3.134 -0.500 -4.223 1.00 0.00 C ATOM 460 O LEU A 6 -3.432 -0.738 -3.064 1.00 0.00 O ATOM 461 CB LEU A 6 -0.735 -0.328 -4.879 1.00 0.00 C ATOM 462 CG LEU A 6 0.584 -0.992 -5.286 1.00 0.00 C ATOM 463 CD1 LEU A 6 0.696 -2.383 -4.684 1.00 0.00 C ATOM 464 CD2 LEU A 6 0.729 -1.044 -6.800 1.00 0.00 C ATOM 0 H LEU A 6 -1.770 -1.152 -6.993 1.00 0.00 H new ATOM 0 HA LEU A 6 -1.757 -2.142 -4.370 1.00 0.00 H new ATOM 0 HB2 LEU A 6 -0.908 0.522 -5.539 1.00 0.00 H new ATOM 0 HB3 LEU A 6 -0.621 0.070 -3.871 1.00 0.00 H new ATOM 0 HG LEU A 6 1.399 -0.384 -4.894 1.00 0.00 H new ATOM 0 HD11 LEU A 6 1.640 -2.835 -4.986 1.00 0.00 H new ATOM 0 HD12 LEU A 6 0.659 -2.313 -3.597 1.00 0.00 H new ATOM 0 HD13 LEU A 6 -0.131 -3.000 -5.036 1.00 0.00 H new ATOM 0 HD21 LEU A 6 1.675 -1.520 -7.059 1.00 0.00 H new ATOM 0 HD22 LEU A 6 -0.095 -1.618 -7.225 1.00 0.00 H new ATOM 0 HD23 LEU A 6 0.711 -0.031 -7.202 1.00 0.00 H new ATOM 476 N GLN A 7 -3.771 0.390 -4.953 1.00 0.00 N ATOM 477 CA GLN A 7 -4.887 1.152 -4.422 1.00 0.00 C ATOM 478 C GLN A 7 -6.187 0.366 -4.553 1.00 0.00 C ATOM 479 O GLN A 7 -6.965 0.250 -3.607 1.00 0.00 O ATOM 480 CB GLN A 7 -4.981 2.484 -5.185 1.00 0.00 C ATOM 481 CG GLN A 7 -6.046 3.456 -4.680 1.00 0.00 C ATOM 482 CD GLN A 7 -7.461 3.069 -5.077 1.00 0.00 C ATOM 483 OE1 GLN A 7 -7.744 2.809 -6.247 1.00 0.00 O ATOM 484 NE2 GLN A 7 -8.358 3.030 -4.106 1.00 0.00 N ATOM 0 H GLN A 7 -3.535 0.606 -5.922 1.00 0.00 H new ATOM 0 HA GLN A 7 -4.725 1.347 -3.362 1.00 0.00 H new ATOM 0 HB2 GLN A 7 -4.011 2.979 -5.139 1.00 0.00 H new ATOM 0 HB3 GLN A 7 -5.179 2.268 -6.235 1.00 0.00 H new ATOM 0 HG2 GLN A 7 -5.986 3.515 -3.593 1.00 0.00 H new ATOM 0 HG3 GLN A 7 -5.829 4.452 -5.066 1.00 0.00 H new ATOM 0 HE21 GLN A 7 -8.084 3.252 -3.149 1.00 0.00 H new ATOM 0 HE22 GLN A 7 -9.324 2.778 -4.314 1.00 0.00 H new ATOM 493 N THR A 8 -6.429 -0.117 -5.755 1.00 0.00 N ATOM 494 CA THR A 8 -7.648 -0.834 -6.085 1.00 0.00 C ATOM 495 C THR A 8 -7.691 -2.291 -5.588 1.00 0.00 C ATOM 496 O THR A 8 -8.481 -2.627 -4.705 1.00 0.00 O ATOM 497 CB THR A 8 -7.827 -0.796 -7.610 1.00 0.00 C ATOM 498 OG1 THR A 8 -7.731 0.561 -8.065 1.00 0.00 O ATOM 499 CG2 THR A 8 -9.155 -1.385 -8.046 1.00 0.00 C ATOM 0 H THR A 8 -5.781 -0.023 -6.537 1.00 0.00 H new ATOM 0 HA THR A 8 -8.464 -0.332 -5.565 1.00 0.00 H new ATOM 0 HB THR A 8 -7.038 -1.404 -8.053 1.00 0.00 H new ATOM 0 HG1 THR A 8 -6.878 0.691 -8.530 1.00 0.00 H new ATOM 0 HG21 THR A 8 -9.236 -1.336 -9.132 1.00 0.00 H new ATOM 0 HG22 THR A 8 -9.215 -2.425 -7.724 1.00 0.00 H new ATOM 0 HG23 THR A 8 -9.970 -0.818 -7.596 1.00 0.00 H new ATOM 507 N LEU A 9 -6.884 -3.153 -6.196 1.00 0.00 N ATOM 508 CA LEU A 9 -6.877 -4.583 -5.868 1.00 0.00 C ATOM 509 C LEU A 9 -6.454 -4.910 -4.437 1.00 0.00 C ATOM 510 O LEU A 9 -6.835 -5.949 -3.920 1.00 0.00 O ATOM 511 CB LEU A 9 -6.005 -5.360 -6.857 1.00 0.00 C ATOM 512 CG LEU A 9 -6.747 -5.936 -8.071 1.00 0.00 C ATOM 513 CD1 LEU A 9 -7.399 -4.834 -8.891 1.00 0.00 C ATOM 514 CD2 LEU A 9 -5.798 -6.751 -8.936 1.00 0.00 C ATOM 0 H LEU A 9 -6.220 -2.889 -6.924 1.00 0.00 H new ATOM 0 HA LEU A 9 -7.918 -4.896 -5.951 1.00 0.00 H new ATOM 0 HB2 LEU A 9 -5.214 -4.701 -7.214 1.00 0.00 H new ATOM 0 HB3 LEU A 9 -5.522 -6.179 -6.325 1.00 0.00 H new ATOM 0 HG LEU A 9 -7.536 -6.592 -7.702 1.00 0.00 H new ATOM 0 HD11 LEU A 9 -7.917 -5.273 -9.744 1.00 0.00 H new ATOM 0 HD12 LEU A 9 -8.114 -4.294 -8.271 1.00 0.00 H new ATOM 0 HD13 LEU A 9 -6.634 -4.144 -9.247 1.00 0.00 H new ATOM 0 HD21 LEU A 9 -6.340 -7.152 -9.792 1.00 0.00 H new ATOM 0 HD22 LEU A 9 -4.987 -6.113 -9.287 1.00 0.00 H new ATOM 0 HD23 LEU A 9 -5.386 -7.573 -8.350 1.00 0.00 H new ATOM 526 N CYS A 10 -5.662 -4.059 -3.811 1.00 0.00 N ATOM 527 CA CYS A 10 -5.190 -4.324 -2.446 1.00 0.00 C ATOM 528 C CYS A 10 -6.342 -4.581 -1.478 1.00 0.00 C ATOM 529 O CYS A 10 -6.234 -5.412 -0.575 1.00 0.00 O ATOM 530 CB CYS A 10 -4.335 -3.174 -1.921 1.00 0.00 C ATOM 531 SG CYS A 10 -3.526 -3.535 -0.331 1.00 0.00 S ATOM 0 H CYS A 10 -5.329 -3.183 -4.214 1.00 0.00 H new ATOM 0 HA CYS A 10 -4.582 -5.227 -2.503 1.00 0.00 H new ATOM 0 HB2 CYS A 10 -3.572 -2.932 -2.661 1.00 0.00 H new ATOM 0 HB3 CYS A 10 -4.961 -2.289 -1.808 1.00 0.00 H new ATOM 536 N CYS A 11 -7.446 -3.877 -1.662 1.00 0.00 N ATOM 537 CA CYS A 11 -8.602 -4.054 -0.799 1.00 0.00 C ATOM 538 C CYS A 11 -9.303 -5.374 -1.138 1.00 0.00 C ATOM 539 O CYS A 11 -9.979 -5.968 -0.301 1.00 0.00 O ATOM 540 CB CYS A 11 -9.560 -2.865 -0.944 1.00 0.00 C ATOM 541 SG CYS A 11 -10.677 -2.617 0.477 1.00 0.00 S ATOM 0 H CYS A 11 -7.566 -3.181 -2.398 1.00 0.00 H new ATOM 0 HA CYS A 11 -8.275 -4.095 0.240 1.00 0.00 H new ATOM 0 HB2 CYS A 11 -8.974 -1.958 -1.092 1.00 0.00 H new ATOM 0 HB3 CYS A 11 -10.161 -3.006 -1.842 1.00 0.00 H new ATOM 546 N THR A 12 -9.113 -5.831 -2.373 1.00 0.00 N ATOM 547 CA THR A 12 -9.696 -7.083 -2.837 1.00 0.00 C ATOM 548 C THR A 12 -8.825 -8.275 -2.427 1.00 0.00 C ATOM 549 O THR A 12 -9.311 -9.239 -1.830 1.00 0.00 O ATOM 550 CB THR A 12 -9.867 -7.069 -4.368 1.00 0.00 C ATOM 551 OG1 THR A 12 -10.522 -5.856 -4.765 1.00 0.00 O ATOM 552 CG2 THR A 12 -10.681 -8.266 -4.842 1.00 0.00 C ATOM 0 H THR A 12 -8.554 -5.346 -3.075 1.00 0.00 H new ATOM 0 HA THR A 12 -10.676 -7.186 -2.371 1.00 0.00 H new ATOM 0 HB THR A 12 -8.879 -7.126 -4.824 1.00 0.00 H new ATOM 0 HG1 THR A 12 -10.629 -5.846 -5.739 1.00 0.00 H new ATOM 0 HG21 THR A 12 -10.785 -8.229 -5.926 1.00 0.00 H new ATOM 0 HG22 THR A 12 -10.173 -9.187 -4.557 1.00 0.00 H new ATOM 0 HG23 THR A 12 -11.669 -8.240 -4.382 1.00 0.00 H new ATOM 560 N ASP A 13 -7.532 -8.196 -2.726 1.00 0.00 N ATOM 561 CA ASP A 13 -6.599 -9.255 -2.368 1.00 0.00 C ATOM 562 C ASP A 13 -5.547 -8.739 -1.388 1.00 0.00 C ATOM 563 O ASP A 13 -5.518 -9.166 -0.233 1.00 0.00 O ATOM 564 CB ASP A 13 -5.940 -9.891 -3.611 1.00 0.00 C ATOM 565 CG ASP A 13 -5.544 -8.903 -4.702 1.00 0.00 C ATOM 566 OD1 ASP A 13 -4.799 -7.946 -4.418 1.00 0.00 O ATOM 567 OD2 ASP A 13 -5.945 -9.105 -5.862 1.00 0.00 O ATOM 0 H ASP A 13 -7.108 -7.408 -3.216 1.00 0.00 H new ATOM 0 HA ASP A 13 -7.171 -10.041 -1.875 1.00 0.00 H new ATOM 0 HB2 ASP A 13 -5.051 -10.436 -3.294 1.00 0.00 H new ATOM 0 HB3 ASP A 13 -6.628 -10.622 -4.035 1.00 0.00 H new ATOM 572 N GLY A 14 -4.703 -7.819 -1.830 1.00 0.00 N ATOM 573 CA GLY A 14 -3.686 -7.267 -0.958 1.00 0.00 C ATOM 574 C GLY A 14 -2.614 -6.519 -1.720 1.00 0.00 C ATOM 575 O GLY A 14 -2.669 -6.418 -2.945 1.00 0.00 O ATOM 0 H GLY A 14 -4.704 -7.444 -2.779 1.00 0.00 H new ATOM 0 HA2 GLY A 14 -4.154 -6.594 -0.240 1.00 0.00 H new ATOM 0 HA3 GLY A 14 -3.226 -8.073 -0.386 1.00 0.00 H new ATOM 579 N CYS A 15 -1.634 -5.991 -0.999 1.00 0.00 N ATOM 580 CA CYS A 15 -0.539 -5.249 -1.608 1.00 0.00 C ATOM 581 C CYS A 15 0.675 -5.257 -0.687 1.00 0.00 C ATOM 582 O CYS A 15 0.556 -5.063 0.522 1.00 0.00 O ATOM 583 CB CYS A 15 -0.967 -3.816 -1.952 1.00 0.00 C ATOM 584 SG CYS A 15 -1.631 -2.846 -0.562 1.00 0.00 S ATOM 0 H CYS A 15 -1.576 -6.064 0.017 1.00 0.00 H new ATOM 0 HA CYS A 15 -0.265 -5.739 -2.542 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -0.108 -3.287 -2.365 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -1.722 -3.859 -2.737 1.00 0.00 H new ATOM 589 N SER A 16 1.841 -5.522 -1.259 1.00 0.00 N ATOM 590 CA SER A 16 3.075 -5.585 -0.494 1.00 0.00 C ATOM 591 C SER A 16 3.651 -4.197 -0.259 1.00 0.00 C ATOM 592 O SER A 16 3.560 -3.326 -1.124 1.00 0.00 O ATOM 593 CB SER A 16 4.092 -6.455 -1.225 1.00 0.00 C ATOM 594 OG SER A 16 3.661 -6.738 -2.542 1.00 0.00 O ATOM 0 H SER A 16 1.957 -5.698 -2.257 1.00 0.00 H new ATOM 0 HA SER A 16 2.851 -6.025 0.478 1.00 0.00 H new ATOM 0 HB2 SER A 16 5.056 -5.947 -1.255 1.00 0.00 H new ATOM 0 HB3 SER A 16 4.239 -7.386 -0.678 1.00 0.00 H new ATOM 0 HG SER A 16 4.287 -6.341 -3.183 1.00 0.00 H new ATOM 600 N MET A 17 4.244 -4.007 0.913 1.00 0.00 N ATOM 601 CA MET A 17 4.849 -2.733 1.285 1.00 0.00 C ATOM 602 C MET A 17 5.913 -2.326 0.269 1.00 0.00 C ATOM 603 O MET A 17 6.099 -1.142 -0.007 1.00 0.00 O ATOM 604 CB MET A 17 5.465 -2.813 2.690 1.00 0.00 C ATOM 605 CG MET A 17 4.502 -3.291 3.769 1.00 0.00 C ATOM 606 SD MET A 17 4.166 -5.066 3.682 1.00 0.00 S ATOM 607 CE MET A 17 5.793 -5.739 4.020 1.00 0.00 C ATOM 0 H MET A 17 4.319 -4.728 1.630 1.00 0.00 H new ATOM 0 HA MET A 17 4.064 -1.976 1.292 1.00 0.00 H new ATOM 0 HB2 MET A 17 6.322 -3.485 2.661 1.00 0.00 H new ATOM 0 HB3 MET A 17 5.842 -1.828 2.966 1.00 0.00 H new ATOM 0 HG2 MET A 17 4.916 -3.053 4.749 1.00 0.00 H new ATOM 0 HG3 MET A 17 3.563 -2.744 3.678 1.00 0.00 H new ATOM 0 HE1 MET A 17 5.709 -6.544 4.751 1.00 0.00 H new ATOM 0 HE2 MET A 17 6.224 -6.129 3.098 1.00 0.00 H new ATOM 0 HE3 MET A 17 6.436 -4.954 4.417 1.00 0.00 H new ATOM 617 N THR A 18 6.592 -3.321 -0.300 1.00 0.00 N ATOM 618 CA THR A 18 7.628 -3.086 -1.300 1.00 0.00 C ATOM 619 C THR A 18 7.062 -2.364 -2.521 1.00 0.00 C ATOM 620 O THR A 18 7.655 -1.418 -3.039 1.00 0.00 O ATOM 621 CB THR A 18 8.253 -4.421 -1.744 1.00 0.00 C ATOM 622 OG1 THR A 18 7.219 -5.404 -1.934 1.00 0.00 O ATOM 623 CG2 THR A 18 9.252 -4.922 -0.712 1.00 0.00 C ATOM 0 H THR A 18 6.440 -4.306 -0.082 1.00 0.00 H new ATOM 0 HA THR A 18 8.392 -2.457 -0.844 1.00 0.00 H new ATOM 0 HB THR A 18 8.780 -4.258 -2.684 1.00 0.00 H new ATOM 0 HG1 THR A 18 6.726 -5.205 -2.757 1.00 0.00 H new ATOM 0 HG21 THR A 18 9.680 -5.866 -1.048 1.00 0.00 H new ATOM 0 HG22 THR A 18 10.047 -4.187 -0.589 1.00 0.00 H new ATOM 0 HG23 THR A 18 8.746 -5.072 0.241 1.00 0.00 H new ATOM 631 N ASP A 19 5.904 -2.828 -2.963 1.00 0.00 N ATOM 632 CA ASP A 19 5.216 -2.263 -4.115 1.00 0.00 C ATOM 633 C ASP A 19 4.701 -0.865 -3.791 1.00 0.00 C ATOM 634 O ASP A 19 4.667 0.021 -4.647 1.00 0.00 O ATOM 635 CB ASP A 19 4.041 -3.167 -4.508 1.00 0.00 C ATOM 636 CG ASP A 19 4.474 -4.561 -4.921 1.00 0.00 C ATOM 637 OD1 ASP A 19 5.111 -5.260 -4.101 1.00 0.00 O ATOM 638 OD2 ASP A 19 4.133 -4.986 -6.045 1.00 0.00 O ATOM 0 H ASP A 19 5.412 -3.610 -2.532 1.00 0.00 H new ATOM 0 HA ASP A 19 5.918 -2.196 -4.946 1.00 0.00 H new ATOM 0 HB2 ASP A 19 3.351 -3.242 -3.668 1.00 0.00 H new ATOM 0 HB3 ASP A 19 3.494 -2.705 -5.330 1.00 0.00 H new ATOM 643 N LEU A 20 4.292 -0.689 -2.542 1.00 0.00 N ATOM 644 CA LEU A 20 3.754 0.577 -2.061 1.00 0.00 C ATOM 645 C LEU A 20 4.785 1.702 -2.129 1.00 0.00 C ATOM 646 O LEU A 20 4.433 2.852 -2.383 1.00 0.00 O ATOM 647 CB LEU A 20 3.266 0.422 -0.621 1.00 0.00 C ATOM 648 CG LEU A 20 2.255 -0.698 -0.389 1.00 0.00 C ATOM 649 CD1 LEU A 20 1.815 -0.727 1.064 1.00 0.00 C ATOM 650 CD2 LEU A 20 1.056 -0.540 -1.309 1.00 0.00 C ATOM 0 H LEU A 20 4.324 -1.421 -1.832 1.00 0.00 H new ATOM 0 HA LEU A 20 2.922 0.845 -2.712 1.00 0.00 H new ATOM 0 HB2 LEU A 20 4.130 0.247 0.021 1.00 0.00 H new ATOM 0 HB3 LEU A 20 2.818 1.364 -0.304 1.00 0.00 H new ATOM 0 HG LEU A 20 2.738 -1.647 -0.620 1.00 0.00 H new ATOM 0 HD11 LEU A 20 1.094 -1.532 1.210 1.00 0.00 H new ATOM 0 HD12 LEU A 20 2.682 -0.895 1.703 1.00 0.00 H new ATOM 0 HD13 LEU A 20 1.353 0.225 1.323 1.00 0.00 H new ATOM 0 HD21 LEU A 20 0.348 -1.349 -1.127 1.00 0.00 H new ATOM 0 HD22 LEU A 20 0.572 0.417 -1.114 1.00 0.00 H new ATOM 0 HD23 LEU A 20 1.387 -0.575 -2.347 1.00 0.00 H new ATOM 662 N SER A 21 6.047 1.368 -1.877 1.00 0.00 N ATOM 663 CA SER A 21 7.136 2.346 -1.883 1.00 0.00 C ATOM 664 C SER A 21 7.129 3.223 -3.139 1.00 0.00 C ATOM 665 O SER A 21 7.423 4.416 -3.069 1.00 0.00 O ATOM 666 CB SER A 21 8.478 1.623 -1.766 1.00 0.00 C ATOM 667 OG SER A 21 8.492 0.757 -0.645 1.00 0.00 O ATOM 0 H SER A 21 6.345 0.416 -1.663 1.00 0.00 H new ATOM 0 HA SER A 21 6.986 3.004 -1.027 1.00 0.00 H new ATOM 0 HB2 SER A 21 8.667 1.051 -2.674 1.00 0.00 H new ATOM 0 HB3 SER A 21 9.282 2.353 -1.676 1.00 0.00 H new ATOM 0 HG SER A 21 9.360 0.305 -0.592 1.00 0.00 H new ATOM 673 N ALA A 22 6.797 2.625 -4.278 1.00 0.00 N ATOM 674 CA ALA A 22 6.762 3.347 -5.549 1.00 0.00 C ATOM 675 C ALA A 22 5.705 4.455 -5.561 1.00 0.00 C ATOM 676 O ALA A 22 5.895 5.492 -6.193 1.00 0.00 O ATOM 677 CB ALA A 22 6.513 2.375 -6.693 1.00 0.00 C ATOM 0 H ALA A 22 6.547 1.639 -4.349 1.00 0.00 H new ATOM 0 HA ALA A 22 7.733 3.825 -5.677 1.00 0.00 H new ATOM 0 HB1 ALA A 22 6.488 2.921 -7.636 1.00 0.00 H new ATOM 0 HB2 ALA A 22 7.313 1.636 -6.723 1.00 0.00 H new ATOM 0 HB3 ALA A 22 5.559 1.871 -6.541 1.00 0.00 H new ATOM 683 N LEU A 23 4.592 4.222 -4.876 1.00 0.00 N ATOM 684 CA LEU A 23 3.497 5.190 -4.824 1.00 0.00 C ATOM 685 C LEU A 23 3.894 6.471 -4.091 1.00 0.00 C ATOM 686 O LEU A 23 3.466 7.560 -4.465 1.00 0.00 O ATOM 687 CB LEU A 23 2.274 4.569 -4.153 1.00 0.00 C ATOM 688 CG LEU A 23 1.678 3.363 -4.879 1.00 0.00 C ATOM 689 CD1 LEU A 23 0.485 2.826 -4.112 1.00 0.00 C ATOM 690 CD2 LEU A 23 1.272 3.737 -6.298 1.00 0.00 C ATOM 0 H LEU A 23 4.421 3.368 -4.346 1.00 0.00 H new ATOM 0 HA LEU A 23 3.255 5.458 -5.852 1.00 0.00 H new ATOM 0 HB2 LEU A 23 2.548 4.266 -3.142 1.00 0.00 H new ATOM 0 HB3 LEU A 23 1.503 5.334 -4.058 1.00 0.00 H new ATOM 0 HG LEU A 23 2.438 2.584 -4.935 1.00 0.00 H new ATOM 0 HD11 LEU A 23 0.070 1.967 -4.640 1.00 0.00 H new ATOM 0 HD12 LEU A 23 0.801 2.521 -3.115 1.00 0.00 H new ATOM 0 HD13 LEU A 23 -0.275 3.603 -4.030 1.00 0.00 H new ATOM 0 HD21 LEU A 23 0.850 2.865 -6.798 1.00 0.00 H new ATOM 0 HD22 LEU A 23 0.527 4.532 -6.266 1.00 0.00 H new ATOM 0 HD23 LEU A 23 2.148 4.082 -6.848 1.00 0.00 H new ATOM 702 N CYS A 24 4.703 6.331 -3.050 1.00 0.00 N ATOM 703 CA CYS A 24 5.153 7.481 -2.265 1.00 0.00 C ATOM 704 C CYS A 24 6.012 8.419 -3.114 1.00 0.00 C ATOM 705 O CYS A 24 6.036 9.630 -2.891 1.00 0.00 O ATOM 706 CB CYS A 24 5.947 7.011 -1.050 1.00 0.00 C ATOM 707 SG CYS A 24 6.508 8.360 0.038 1.00 0.00 S ATOM 0 H CYS A 24 5.063 5.433 -2.726 1.00 0.00 H new ATOM 0 HA CYS A 24 4.272 8.028 -1.929 1.00 0.00 H new ATOM 0 HB2 CYS A 24 5.331 6.323 -0.470 1.00 0.00 H new ATOM 0 HB3 CYS A 24 6.816 6.449 -1.392 1.00 0.00 H new HETATM 712 N NH2 A 25 6.717 7.859 -4.088 1.00 0.00 N TER 715 NH2 A 25