USER MOD reduce.3.24.130724 H: found=0, std=0, add=378, rem=0, adj=13 USER MOD reduce.3.24.130724 removed 378 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 Set 1.1: A 17 LYS NZ :NH3+ 141:sc= 2.49 (180deg=-0.186) USER MOD Set 1.2: B 5 TYR OH : rot 180:sc= 0.997 USER MOD Set 2.1: A 9 SER OG : rot 91:sc= 0.862 USER MOD Set 2.2: A 12 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 1 ASP N :NH3+ -170:sc= 0.86 (180deg=0.739) USER MOD Single : A 7 SER OG : rot 180:sc= 0 USER MOD Single : A 8 SER OG : rot -81:sc= 1.09 USER MOD Single : A 16 SER OG : rot 83:sc= 0.706 USER MOD Single : A 18 SER OG : rot 180:sc= 0.0168 USER MOD Single : A 21 SER OG : rot 56:sc= -0.662! USER MOD Single : A 22 SER OG : rot -84:sc= 0.624 USER MOD Single : B 1 ARG N :NH3+ -160:sc= 0.622 (180deg=-0.574!) USER MOD Single : B 21 THR OG1 : rot -83:sc= 0.905 USER MOD Single : B 25 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N ARG B 1 3.713 -4.329 7.047 1.00 0.00 N ATOM 2 CA ARG B 1 4.143 -5.664 6.570 1.00 0.00 C ATOM 3 C ARG B 1 5.331 -5.533 5.625 1.00 0.00 C ATOM 4 O ARG B 1 5.298 -4.733 4.695 1.00 0.00 O ATOM 5 CB ARG B 1 2.960 -6.322 5.853 1.00 0.00 C ATOM 6 CG ARG B 1 3.264 -7.705 5.301 1.00 0.00 C ATOM 7 CD ARG B 1 2.097 -8.249 4.495 1.00 0.00 C ATOM 8 NE ARG B 1 2.438 -9.495 3.804 1.00 0.00 N ATOM 9 CZ ARG B 1 2.538 -10.686 4.397 1.00 0.00 C ATOM 10 NH1 ARG B 1 2.243 -10.822 5.687 1.00 0.00 N ATOM 11 NH2 ARG B 1 2.912 -11.747 3.690 1.00 0.00 N ATOM 0 H1 ARG B 1 3.155 -4.435 7.918 1.00 0.00 H new ATOM 0 H2 ARG B 1 4.550 -3.743 7.241 1.00 0.00 H new ATOM 0 H3 ARG B 1 3.131 -3.870 6.317 1.00 0.00 H new ATOM 0 HA ARG B 1 4.455 -6.279 7.415 1.00 0.00 H new ATOM 0 HB2 ARG B 1 2.123 -6.395 6.547 1.00 0.00 H new ATOM 0 HB3 ARG B 1 2.640 -5.677 5.034 1.00 0.00 H new ATOM 0 HG2 ARG B 1 4.153 -7.660 4.672 1.00 0.00 H new ATOM 0 HG3 ARG B 1 3.489 -8.385 6.123 1.00 0.00 H new ATOM 0 HD2 ARG B 1 1.249 -8.423 5.158 1.00 0.00 H new ATOM 0 HD3 ARG B 1 1.783 -7.504 3.764 1.00 0.00 H new ATOM 0 HE ARG B 1 2.611 -9.449 2.800 1.00 0.00 H new ATOM 0 HH11 ARG B 1 1.938 -10.013 6.229 1.00 0.00 H new ATOM 0 HH12 ARG B 1 2.321 -11.735 6.135 1.00 0.00 H new ATOM 0 HH21 ARG B 1 3.122 -11.650 2.697 1.00 0.00 H new ATOM 0 HH22 ARG B 1 2.989 -12.659 4.141 1.00 0.00 H new ATOM 27 N ALA B 2 6.375 -6.320 5.864 1.00 0.00 N ATOM 28 CA ALA B 2 7.571 -6.286 5.027 1.00 0.00 C ATOM 29 C ALA B 2 7.430 -7.205 3.815 1.00 0.00 C ATOM 30 O ALA B 2 8.372 -7.893 3.433 1.00 0.00 O ATOM 31 CB ALA B 2 8.797 -6.665 5.846 1.00 0.00 C ATOM 0 H ALA B 2 6.418 -6.990 6.632 1.00 0.00 H new ATOM 0 HA ALA B 2 7.694 -5.268 4.657 1.00 0.00 H new ATOM 0 HB1 ALA B 2 9.682 -6.636 5.211 1.00 0.00 H new ATOM 0 HB2 ALA B 2 8.917 -5.960 6.668 1.00 0.00 H new ATOM 0 HB3 ALA B 2 8.670 -7.671 6.246 1.00 0.00 H new ATOM 37 N ALA B 3 6.246 -7.198 3.214 1.00 0.00 N ATOM 38 CA ALA B 3 5.955 -8.016 2.038 1.00 0.00 C ATOM 39 C ALA B 3 4.569 -7.682 1.487 1.00 0.00 C ATOM 40 O ALA B 3 3.686 -8.538 1.453 1.00 0.00 O ATOM 41 CB ALA B 3 6.040 -9.501 2.376 1.00 0.00 C ATOM 0 H ALA B 3 5.461 -6.627 3.526 1.00 0.00 H new ATOM 0 HA ALA B 3 6.702 -7.792 1.276 1.00 0.00 H new ATOM 0 HB1 ALA B 3 5.820 -10.090 1.486 1.00 0.00 H new ATOM 0 HB2 ALA B 3 7.044 -9.737 2.728 1.00 0.00 H new ATOM 0 HB3 ALA B 3 5.317 -9.739 3.156 1.00 0.00 H new ATOM 47 N PRO B 4 4.350 -6.425 1.061 1.00 0.00 N ATOM 48 CA PRO B 4 3.067 -5.980 0.527 1.00 0.00 C ATOM 49 C PRO B 4 2.965 -6.157 -0.986 1.00 0.00 C ATOM 50 O PRO B 4 2.463 -5.286 -1.696 1.00 0.00 O ATOM 51 CB PRO B 4 3.054 -4.503 0.902 1.00 0.00 C ATOM 52 CG PRO B 4 4.490 -4.079 0.912 1.00 0.00 C ATOM 53 CD PRO B 4 5.331 -5.326 1.066 1.00 0.00 C ATOM 0 HA PRO B 4 2.228 -6.552 0.923 1.00 0.00 H new ATOM 0 HB2 PRO B 4 2.478 -3.921 0.183 1.00 0.00 H new ATOM 0 HB3 PRO B 4 2.593 -4.350 1.878 1.00 0.00 H new ATOM 0 HG2 PRO B 4 4.742 -3.558 -0.012 1.00 0.00 H new ATOM 0 HG3 PRO B 4 4.679 -3.385 1.731 1.00 0.00 H new ATOM 0 HD2 PRO B 4 6.047 -5.427 0.250 1.00 0.00 H new ATOM 0 HD3 PRO B 4 5.904 -5.308 1.993 1.00 0.00 H new ATOM 61 N TYR B 5 3.449 -7.284 -1.475 1.00 0.00 N ATOM 62 CA TYR B 5 3.422 -7.571 -2.899 1.00 0.00 C ATOM 63 C TYR B 5 2.382 -8.640 -3.214 1.00 0.00 C ATOM 64 O TYR B 5 2.716 -9.810 -3.386 1.00 0.00 O ATOM 65 CB TYR B 5 4.813 -8.005 -3.381 1.00 0.00 C ATOM 66 CG TYR B 5 5.796 -6.858 -3.539 1.00 0.00 C ATOM 67 CD1 TYR B 5 5.600 -5.645 -2.888 1.00 0.00 C ATOM 68 CD2 TYR B 5 6.914 -6.989 -4.354 1.00 0.00 C ATOM 69 CE1 TYR B 5 6.488 -4.600 -3.040 1.00 0.00 C ATOM 70 CE2 TYR B 5 7.807 -5.944 -4.512 1.00 0.00 C ATOM 71 CZ TYR B 5 7.589 -4.754 -3.853 1.00 0.00 C ATOM 72 OH TYR B 5 8.469 -3.707 -4.017 1.00 0.00 O ATOM 0 H TYR B 5 3.867 -8.019 -0.905 1.00 0.00 H new ATOM 0 HA TYR B 5 3.141 -6.662 -3.430 1.00 0.00 H new ATOM 0 HB2 TYR B 5 5.223 -8.727 -2.674 1.00 0.00 H new ATOM 0 HB3 TYR B 5 4.712 -8.518 -4.337 1.00 0.00 H new ATOM 0 HD1 TYR B 5 4.737 -5.519 -2.252 1.00 0.00 H new ATOM 0 HD2 TYR B 5 7.088 -7.921 -4.872 1.00 0.00 H new ATOM 0 HE1 TYR B 5 6.321 -3.666 -2.524 1.00 0.00 H new ATOM 0 HE2 TYR B 5 8.671 -6.061 -5.149 1.00 0.00 H new ATOM 0 HH TYR B 5 9.192 -3.979 -4.620 1.00 0.00 H new ATOM 82 N GLY B 6 1.121 -8.228 -3.272 1.00 0.00 N ATOM 83 CA GLY B 6 0.048 -9.163 -3.552 1.00 0.00 C ATOM 84 C GLY B 6 -0.450 -9.830 -2.293 1.00 0.00 C ATOM 85 O GLY B 6 -0.532 -11.055 -2.215 1.00 0.00 O ATOM 0 H GLY B 6 0.823 -7.263 -3.130 1.00 0.00 H new ATOM 0 HA2 GLY B 6 -0.775 -8.638 -4.037 1.00 0.00 H new ATOM 0 HA3 GLY B 6 0.399 -9.921 -4.252 1.00 0.00 H new ATOM 89 N VAL B 7 -0.776 -9.020 -1.293 1.00 0.00 N ATOM 90 CA VAL B 7 -1.258 -9.535 -0.017 1.00 0.00 C ATOM 91 C VAL B 7 -2.351 -8.642 0.550 1.00 0.00 C ATOM 92 O VAL B 7 -2.810 -7.714 -0.109 1.00 0.00 O ATOM 93 CB VAL B 7 -0.123 -9.639 1.027 1.00 0.00 C ATOM 94 CG1 VAL B 7 0.906 -10.687 0.627 1.00 0.00 C ATOM 95 CG2 VAL B 7 0.539 -8.284 1.226 1.00 0.00 C ATOM 0 H VAL B 7 -0.715 -8.003 -1.341 1.00 0.00 H new ATOM 0 HA VAL B 7 -1.653 -10.531 -0.214 1.00 0.00 H new ATOM 0 HB VAL B 7 -0.564 -9.955 1.972 1.00 0.00 H new ATOM 0 HG11 VAL B 7 1.690 -10.734 1.383 1.00 0.00 H new ATOM 0 HG12 VAL B 7 0.422 -11.660 0.545 1.00 0.00 H new ATOM 0 HG13 VAL B 7 1.344 -10.418 -0.334 1.00 0.00 H new ATOM 0 HG21 VAL B 7 1.336 -8.373 1.964 1.00 0.00 H new ATOM 0 HG22 VAL B 7 0.957 -7.941 0.280 1.00 0.00 H new ATOM 0 HG23 VAL B 7 -0.202 -7.565 1.577 1.00 0.00 H new ATOM 105 N ARG B 8 -2.744 -8.920 1.783 1.00 0.00 N ATOM 106 CA ARG B 8 -3.768 -8.149 2.462 1.00 0.00 C ATOM 107 C ARG B 8 -3.131 -6.954 3.161 1.00 0.00 C ATOM 108 O ARG B 8 -2.203 -7.112 3.954 1.00 0.00 O ATOM 109 CB ARG B 8 -4.469 -9.016 3.511 1.00 0.00 C ATOM 110 CG ARG B 8 -4.699 -10.455 3.073 1.00 0.00 C ATOM 111 CD ARG B 8 -5.987 -10.612 2.286 1.00 0.00 C ATOM 112 NE ARG B 8 -7.165 -10.388 3.124 1.00 0.00 N ATOM 113 CZ ARG B 8 -8.410 -10.664 2.745 1.00 0.00 C ATOM 114 NH1 ARG B 8 -8.646 -11.172 1.542 1.00 0.00 N ATOM 115 NH2 ARG B 8 -9.422 -10.420 3.569 1.00 0.00 N ATOM 0 H ARG B 8 -2.362 -9.685 2.339 1.00 0.00 H new ATOM 0 HA ARG B 8 -4.494 -7.807 1.725 1.00 0.00 H new ATOM 0 HB2 ARG B 8 -3.873 -9.016 4.424 1.00 0.00 H new ATOM 0 HB3 ARG B 8 -5.430 -8.564 3.757 1.00 0.00 H new ATOM 0 HG2 ARG B 8 -3.859 -10.787 2.463 1.00 0.00 H new ATOM 0 HG3 ARG B 8 -4.730 -11.100 3.951 1.00 0.00 H new ATOM 0 HD2 ARG B 8 -5.993 -9.908 1.454 1.00 0.00 H new ATOM 0 HD3 ARG B 8 -6.031 -11.613 1.857 1.00 0.00 H new ATOM 0 HE ARG B 8 -7.023 -9.997 4.055 1.00 0.00 H new ATOM 0 HH11 ARG B 8 -7.871 -11.352 0.904 1.00 0.00 H new ATOM 0 HH12 ARG B 8 -9.602 -11.382 1.256 1.00 0.00 H new ATOM 0 HH21 ARG B 8 -9.244 -10.022 4.491 1.00 0.00 H new ATOM 0 HH22 ARG B 8 -10.377 -10.631 3.280 1.00 0.00 H new ATOM 129 N LEU B 9 -3.642 -5.775 2.877 1.00 0.00 N ATOM 130 CA LEU B 9 -3.139 -4.544 3.496 1.00 0.00 C ATOM 131 C LEU B 9 -4.274 -3.816 4.208 1.00 0.00 C ATOM 132 O LEU B 9 -5.218 -3.356 3.573 1.00 0.00 O ATOM 133 CB LEU B 9 -2.502 -3.607 2.458 1.00 0.00 C ATOM 134 CG LEU B 9 -1.162 -4.060 1.858 1.00 0.00 C ATOM 135 CD1 LEU B 9 -0.246 -4.630 2.931 1.00 0.00 C ATOM 136 CD2 LEU B 9 -1.375 -5.062 0.735 1.00 0.00 C ATOM 0 H LEU B 9 -4.409 -5.632 2.220 1.00 0.00 H new ATOM 0 HA LEU B 9 -2.371 -4.827 4.216 1.00 0.00 H new ATOM 0 HB2 LEU B 9 -3.212 -3.468 1.642 1.00 0.00 H new ATOM 0 HB3 LEU B 9 -2.356 -2.632 2.923 1.00 0.00 H new ATOM 0 HG LEU B 9 -0.675 -3.182 1.434 1.00 0.00 H new ATOM 0 HD11 LEU B 9 0.695 -4.942 2.478 1.00 0.00 H new ATOM 0 HD12 LEU B 9 -0.050 -3.867 3.685 1.00 0.00 H new ATOM 0 HD13 LEU B 9 -0.726 -5.489 3.400 1.00 0.00 H new ATOM 0 HD21 LEU B 9 -0.410 -5.365 0.330 1.00 0.00 H new ATOM 0 HD22 LEU B 9 -1.896 -5.937 1.122 1.00 0.00 H new ATOM 0 HD23 LEU B 9 -1.972 -4.603 -0.053 1.00 0.00 H new ATOM 148 N CYS B 10 -4.187 -3.723 5.527 1.00 0.00 N ATOM 149 CA CYS B 10 -5.226 -3.062 6.306 1.00 0.00 C ATOM 150 C CYS B 10 -4.717 -1.779 6.958 1.00 0.00 C ATOM 151 O CYS B 10 -3.798 -1.817 7.781 1.00 0.00 O ATOM 152 CB CYS B 10 -5.747 -4.009 7.387 1.00 0.00 C ATOM 153 SG CYS B 10 -6.331 -5.616 6.760 1.00 0.00 S ATOM 0 H CYS B 10 -3.413 -4.094 6.078 1.00 0.00 H new ATOM 0 HA CYS B 10 -6.032 -2.796 5.621 1.00 0.00 H new ATOM 0 HB2 CYS B 10 -4.954 -4.183 8.114 1.00 0.00 H new ATOM 0 HB3 CYS B 10 -6.564 -3.521 7.918 1.00 0.00 H new ATOM 158 N GLY B 11 -5.345 -0.657 6.605 1.00 0.00 N ATOM 159 CA GLY B 11 -4.997 0.643 7.173 1.00 0.00 C ATOM 160 C GLY B 11 -3.510 0.957 7.159 1.00 0.00 C ATOM 161 O GLY B 11 -2.950 1.331 6.132 1.00 0.00 O ATOM 0 H GLY B 11 -6.103 -0.624 5.923 1.00 0.00 H new ATOM 0 HA2 GLY B 11 -5.525 1.420 6.621 1.00 0.00 H new ATOM 0 HA3 GLY B 11 -5.355 0.684 8.202 1.00 0.00 H new ATOM 165 N ARG B 12 -2.884 0.816 8.320 1.00 0.00 N ATOM 166 CA ARG B 12 -1.457 1.088 8.486 1.00 0.00 C ATOM 167 C ARG B 12 -0.597 0.254 7.539 1.00 0.00 C ATOM 168 O ARG B 12 0.437 0.723 7.053 1.00 0.00 O ATOM 169 CB ARG B 12 -1.027 0.819 9.931 1.00 0.00 C ATOM 170 CG ARG B 12 -1.603 -0.463 10.514 1.00 0.00 C ATOM 171 CD ARG B 12 -0.734 -1.013 11.633 1.00 0.00 C ATOM 172 NE ARG B 12 0.429 -1.728 11.111 1.00 0.00 N ATOM 173 CZ ARG B 12 1.375 -2.277 11.867 1.00 0.00 C ATOM 174 NH1 ARG B 12 1.346 -2.145 13.190 1.00 0.00 N ATOM 175 NH2 ARG B 12 2.354 -2.957 11.286 1.00 0.00 N ATOM 0 H ARG B 12 -3.349 0.510 9.175 1.00 0.00 H new ATOM 0 HA ARG B 12 -1.304 2.139 8.243 1.00 0.00 H new ATOM 0 HB2 ARG B 12 0.061 0.770 9.973 1.00 0.00 H new ATOM 0 HB3 ARG B 12 -1.332 1.660 10.554 1.00 0.00 H new ATOM 0 HG2 ARG B 12 -2.607 -0.271 10.894 1.00 0.00 H new ATOM 0 HG3 ARG B 12 -1.698 -1.210 9.726 1.00 0.00 H new ATOM 0 HD2 ARG B 12 -0.402 -0.195 12.272 1.00 0.00 H new ATOM 0 HD3 ARG B 12 -1.325 -1.684 12.256 1.00 0.00 H new ATOM 0 HE ARG B 12 0.521 -1.811 10.099 1.00 0.00 H new ATOM 0 HH11 ARG B 12 0.593 -1.619 13.634 1.00 0.00 H new ATOM 0 HH12 ARG B 12 2.076 -2.570 13.761 1.00 0.00 H new ATOM 0 HH21 ARG B 12 2.375 -3.054 10.271 1.00 0.00 H new ATOM 0 HH22 ARG B 12 3.086 -3.383 11.854 1.00 0.00 H new ATOM 189 N GLU B 13 -1.028 -0.974 7.267 1.00 0.00 N ATOM 190 CA GLU B 13 -0.285 -1.846 6.377 1.00 0.00 C ATOM 191 C GLU B 13 -0.418 -1.343 4.958 1.00 0.00 C ATOM 192 O GLU B 13 0.510 -1.432 4.168 1.00 0.00 O ATOM 193 CB GLU B 13 -0.777 -3.291 6.495 1.00 0.00 C ATOM 194 CG GLU B 13 -0.571 -3.898 7.877 1.00 0.00 C ATOM 195 CD GLU B 13 0.879 -3.871 8.326 1.00 0.00 C ATOM 196 OE1 GLU B 13 1.390 -2.784 8.667 1.00 0.00 O ATOM 197 OE2 GLU B 13 1.530 -4.933 8.319 1.00 0.00 O ATOM 0 H GLU B 13 -1.882 -1.381 7.649 1.00 0.00 H new ATOM 0 HA GLU B 13 0.767 -1.835 6.661 1.00 0.00 H new ATOM 0 HB2 GLU B 13 -1.838 -3.325 6.247 1.00 0.00 H new ATOM 0 HB3 GLU B 13 -0.258 -3.903 5.758 1.00 0.00 H new ATOM 0 HG2 GLU B 13 -1.180 -3.356 8.600 1.00 0.00 H new ATOM 0 HG3 GLU B 13 -0.925 -4.929 7.872 1.00 0.00 H new ATOM 204 N PHE B 14 -1.584 -0.784 4.670 1.00 0.00 N ATOM 205 CA PHE B 14 -1.880 -0.218 3.367 1.00 0.00 C ATOM 206 C PHE B 14 -0.945 0.945 3.072 1.00 0.00 C ATOM 207 O PHE B 14 -0.273 0.970 2.047 1.00 0.00 O ATOM 208 CB PHE B 14 -3.327 0.268 3.358 1.00 0.00 C ATOM 209 CG PHE B 14 -3.713 1.034 2.121 1.00 0.00 C ATOM 210 CD1 PHE B 14 -3.688 0.439 0.869 1.00 0.00 C ATOM 211 CD2 PHE B 14 -4.100 2.362 2.217 1.00 0.00 C ATOM 212 CE1 PHE B 14 -4.042 1.154 -0.258 1.00 0.00 C ATOM 213 CE2 PHE B 14 -4.453 3.079 1.095 1.00 0.00 C ATOM 214 CZ PHE B 14 -4.424 2.477 -0.144 1.00 0.00 C ATOM 0 H PHE B 14 -2.352 -0.711 5.337 1.00 0.00 H new ATOM 0 HA PHE B 14 -1.738 -0.979 2.600 1.00 0.00 H new ATOM 0 HB2 PHE B 14 -3.988 -0.593 3.460 1.00 0.00 H new ATOM 0 HB3 PHE B 14 -3.491 0.901 4.230 1.00 0.00 H new ATOM 0 HD1 PHE B 14 -3.389 -0.594 0.774 1.00 0.00 H new ATOM 0 HD2 PHE B 14 -4.125 2.841 3.185 1.00 0.00 H new ATOM 0 HE1 PHE B 14 -4.020 0.679 -1.228 1.00 0.00 H new ATOM 0 HE2 PHE B 14 -4.752 4.113 1.186 1.00 0.00 H new ATOM 0 HZ PHE B 14 -4.699 3.038 -1.025 1.00 0.00 H new ATOM 224 N ILE B 15 -0.919 1.904 3.986 1.00 0.00 N ATOM 225 CA ILE B 15 -0.078 3.087 3.838 1.00 0.00 C ATOM 226 C ILE B 15 1.391 2.708 3.703 1.00 0.00 C ATOM 227 O ILE B 15 2.069 3.153 2.773 1.00 0.00 O ATOM 228 CB ILE B 15 -0.254 4.056 5.029 1.00 0.00 C ATOM 229 CG1 ILE B 15 -1.729 4.433 5.192 1.00 0.00 C ATOM 230 CG2 ILE B 15 0.601 5.303 4.832 1.00 0.00 C ATOM 231 CD1 ILE B 15 -2.010 5.283 6.413 1.00 0.00 C ATOM 0 H ILE B 15 -1.473 1.887 4.842 1.00 0.00 H new ATOM 0 HA ILE B 15 -0.397 3.591 2.926 1.00 0.00 H new ATOM 0 HB ILE B 15 0.077 3.555 5.939 1.00 0.00 H new ATOM 0 HG12 ILE B 15 -2.058 4.971 4.303 1.00 0.00 H new ATOM 0 HG13 ILE B 15 -2.323 3.521 5.251 1.00 0.00 H new ATOM 0 HG21 ILE B 15 0.465 5.975 5.680 1.00 0.00 H new ATOM 0 HG22 ILE B 15 1.650 5.017 4.760 1.00 0.00 H new ATOM 0 HG23 ILE B 15 0.299 5.810 3.915 1.00 0.00 H new ATOM 0 HD11 ILE B 15 -3.075 5.510 6.461 1.00 0.00 H new ATOM 0 HD12 ILE B 15 -1.714 4.740 7.310 1.00 0.00 H new ATOM 0 HD13 ILE B 15 -1.444 6.212 6.348 1.00 0.00 H new ATOM 243 N ARG B 16 1.881 1.869 4.610 1.00 0.00 N ATOM 244 CA ARG B 16 3.271 1.437 4.542 1.00 0.00 C ATOM 245 C ARG B 16 3.523 0.670 3.251 1.00 0.00 C ATOM 246 O ARG B 16 4.609 0.748 2.685 1.00 0.00 O ATOM 247 CB ARG B 16 3.660 0.598 5.759 1.00 0.00 C ATOM 248 CG ARG B 16 4.041 1.426 6.984 1.00 0.00 C ATOM 249 CD ARG B 16 5.164 2.415 6.678 1.00 0.00 C ATOM 250 NE ARG B 16 4.656 3.747 6.332 1.00 0.00 N ATOM 251 CZ ARG B 16 5.414 4.758 5.881 1.00 0.00 C ATOM 252 NH1 ARG B 16 6.713 4.586 5.661 1.00 0.00 N ATOM 253 NH2 ARG B 16 4.865 5.942 5.639 1.00 0.00 N ATOM 0 H ARG B 16 1.347 1.481 5.387 1.00 0.00 H new ATOM 0 HA ARG B 16 3.900 2.327 4.548 1.00 0.00 H new ATOM 0 HB2 ARG B 16 2.827 -0.056 6.019 1.00 0.00 H new ATOM 0 HB3 ARG B 16 4.499 -0.045 5.492 1.00 0.00 H new ATOM 0 HG2 ARG B 16 3.166 1.970 7.341 1.00 0.00 H new ATOM 0 HG3 ARG B 16 4.353 0.761 7.789 1.00 0.00 H new ATOM 0 HD2 ARG B 16 5.822 2.493 7.544 1.00 0.00 H new ATOM 0 HD3 ARG B 16 5.766 2.033 5.854 1.00 0.00 H new ATOM 0 HE ARG B 16 3.656 3.916 6.442 1.00 0.00 H new ATOM 0 HH11 ARG B 16 7.144 3.678 5.835 1.00 0.00 H new ATOM 0 HH12 ARG B 16 7.279 5.362 5.318 1.00 0.00 H new ATOM 0 HH21 ARG B 16 3.867 6.083 5.796 1.00 0.00 H new ATOM 0 HH22 ARG B 16 5.441 6.711 5.296 1.00 0.00 H new ATOM 267 N ALA B 17 2.506 -0.047 2.783 1.00 0.00 N ATOM 268 CA ALA B 17 2.605 -0.805 1.541 1.00 0.00 C ATOM 269 C ALA B 17 2.799 0.133 0.366 1.00 0.00 C ATOM 270 O ALA B 17 3.600 -0.138 -0.524 1.00 0.00 O ATOM 271 CB ALA B 17 1.365 -1.656 1.322 1.00 0.00 C ATOM 0 H ALA B 17 1.601 -0.119 3.247 1.00 0.00 H new ATOM 0 HA ALA B 17 3.468 -1.466 1.618 1.00 0.00 H new ATOM 0 HB1 ALA B 17 1.465 -2.211 0.389 1.00 0.00 H new ATOM 0 HB2 ALA B 17 1.253 -2.356 2.150 1.00 0.00 H new ATOM 0 HB3 ALA B 17 0.487 -1.013 1.269 1.00 0.00 H new ATOM 277 N VAL B 18 2.071 1.243 0.383 1.00 0.00 N ATOM 278 CA VAL B 18 2.171 2.246 -0.672 1.00 0.00 C ATOM 279 C VAL B 18 3.591 2.741 -0.739 1.00 0.00 C ATOM 280 O VAL B 18 4.222 2.772 -1.794 1.00 0.00 O ATOM 281 CB VAL B 18 1.244 3.449 -0.401 1.00 0.00 C ATOM 282 CG1 VAL B 18 1.336 4.473 -1.523 1.00 0.00 C ATOM 283 CG2 VAL B 18 -0.192 2.994 -0.209 1.00 0.00 C ATOM 0 H VAL B 18 1.402 1.472 1.118 1.00 0.00 H new ATOM 0 HA VAL B 18 1.870 1.783 -1.612 1.00 0.00 H new ATOM 0 HB VAL B 18 1.577 3.926 0.521 1.00 0.00 H new ATOM 0 HG11 VAL B 18 0.673 5.310 -1.307 1.00 0.00 H new ATOM 0 HG12 VAL B 18 2.361 4.834 -1.603 1.00 0.00 H new ATOM 0 HG13 VAL B 18 1.040 4.009 -2.464 1.00 0.00 H new ATOM 0 HG21 VAL B 18 -0.826 3.860 -0.019 1.00 0.00 H new ATOM 0 HG22 VAL B 18 -0.535 2.483 -1.109 1.00 0.00 H new ATOM 0 HG23 VAL B 18 -0.247 2.312 0.639 1.00 0.00 H new ATOM 293 N ILE B 19 4.094 3.105 0.418 1.00 0.00 N ATOM 294 CA ILE B 19 5.446 3.587 0.528 1.00 0.00 C ATOM 295 C ILE B 19 6.420 2.532 0.035 1.00 0.00 C ATOM 296 O ILE B 19 7.255 2.802 -0.820 1.00 0.00 O ATOM 297 CB ILE B 19 5.794 3.932 1.984 1.00 0.00 C ATOM 298 CG1 ILE B 19 4.674 4.756 2.624 1.00 0.00 C ATOM 299 CG2 ILE B 19 7.117 4.673 2.046 1.00 0.00 C ATOM 300 CD1 ILE B 19 4.268 5.967 1.823 1.00 0.00 C ATOM 0 H ILE B 19 3.582 3.075 1.299 1.00 0.00 H new ATOM 0 HA ILE B 19 5.525 4.486 -0.083 1.00 0.00 H new ATOM 0 HB ILE B 19 5.894 3.005 2.549 1.00 0.00 H new ATOM 0 HG12 ILE B 19 3.802 4.117 2.765 1.00 0.00 H new ATOM 0 HG13 ILE B 19 4.995 5.079 3.614 1.00 0.00 H new ATOM 0 HG21 ILE B 19 7.352 4.912 3.083 1.00 0.00 H new ATOM 0 HG22 ILE B 19 7.905 4.045 1.630 1.00 0.00 H new ATOM 0 HG23 ILE B 19 7.045 5.595 1.469 1.00 0.00 H new ATOM 0 HD11 ILE B 19 3.470 6.497 2.344 1.00 0.00 H new ATOM 0 HD12 ILE B 19 5.126 6.629 1.704 1.00 0.00 H new ATOM 0 HD13 ILE B 19 3.914 5.652 0.841 1.00 0.00 H new ATOM 312 N PHE B 20 6.287 1.337 0.593 1.00 0.00 N ATOM 313 CA PHE B 20 7.144 0.195 0.266 1.00 0.00 C ATOM 314 C PHE B 20 7.153 -0.150 -1.219 1.00 0.00 C ATOM 315 O PHE B 20 8.210 -0.397 -1.796 1.00 0.00 O ATOM 316 CB PHE B 20 6.702 -1.025 1.074 1.00 0.00 C ATOM 317 CG PHE B 20 7.478 -1.227 2.344 1.00 0.00 C ATOM 318 CD1 PHE B 20 8.028 -0.151 3.028 1.00 0.00 C ATOM 319 CD2 PHE B 20 7.661 -2.501 2.852 1.00 0.00 C ATOM 320 CE1 PHE B 20 8.742 -0.347 4.194 1.00 0.00 C ATOM 321 CE2 PHE B 20 8.374 -2.702 4.016 1.00 0.00 C ATOM 322 CZ PHE B 20 8.916 -1.625 4.690 1.00 0.00 C ATOM 0 H PHE B 20 5.576 1.126 1.293 1.00 0.00 H new ATOM 0 HA PHE B 20 8.163 0.482 0.527 1.00 0.00 H new ATOM 0 HB2 PHE B 20 5.645 -0.923 1.318 1.00 0.00 H new ATOM 0 HB3 PHE B 20 6.802 -1.915 0.453 1.00 0.00 H new ATOM 0 HD1 PHE B 20 7.896 0.850 2.644 1.00 0.00 H new ATOM 0 HD2 PHE B 20 7.241 -3.348 2.331 1.00 0.00 H new ATOM 0 HE1 PHE B 20 9.164 0.498 4.718 1.00 0.00 H new ATOM 0 HE2 PHE B 20 8.508 -3.702 4.400 1.00 0.00 H new ATOM 0 HZ PHE B 20 9.474 -1.781 5.601 1.00 0.00 H new ATOM 332 N THR B 21 5.982 -0.186 -1.829 1.00 0.00 N ATOM 333 CA THR B 21 5.874 -0.522 -3.238 1.00 0.00 C ATOM 334 C THR B 21 6.561 0.520 -4.113 1.00 0.00 C ATOM 335 O THR B 21 7.231 0.181 -5.090 1.00 0.00 O ATOM 336 CB THR B 21 4.403 -0.672 -3.667 1.00 0.00 C ATOM 337 OG1 THR B 21 3.631 0.416 -3.163 1.00 0.00 O ATOM 338 CG2 THR B 21 3.826 -1.988 -3.171 1.00 0.00 C ATOM 0 H THR B 21 5.092 0.013 -1.371 1.00 0.00 H new ATOM 0 HA THR B 21 6.378 -1.479 -3.375 1.00 0.00 H new ATOM 0 HB THR B 21 4.364 -0.666 -4.756 1.00 0.00 H new ATOM 0 HG1 THR B 21 3.366 0.228 -2.238 1.00 0.00 H new ATOM 0 HG21 THR B 21 2.786 -2.071 -3.486 1.00 0.00 H new ATOM 0 HG22 THR B 21 4.399 -2.816 -3.588 1.00 0.00 H new ATOM 0 HG23 THR B 21 3.879 -2.021 -2.083 1.00 0.00 H new ATOM 346 N CYS B 22 6.375 1.781 -3.764 1.00 0.00 N ATOM 347 CA CYS B 22 6.957 2.883 -4.516 1.00 0.00 C ATOM 348 C CYS B 22 8.460 3.044 -4.253 1.00 0.00 C ATOM 349 O CYS B 22 9.189 3.539 -5.112 1.00 0.00 O ATOM 350 CB CYS B 22 6.209 4.167 -4.190 1.00 0.00 C ATOM 351 SG CYS B 22 4.415 4.029 -4.465 1.00 0.00 S ATOM 0 H CYS B 22 5.821 2.070 -2.958 1.00 0.00 H new ATOM 0 HA CYS B 22 6.853 2.657 -5.577 1.00 0.00 H new ATOM 0 HB2 CYS B 22 6.393 4.435 -3.149 1.00 0.00 H new ATOM 0 HB3 CYS B 22 6.604 4.978 -4.802 1.00 0.00 H new ATOM 356 N GLY B 23 8.925 2.638 -3.073 1.00 0.00 N ATOM 357 CA GLY B 23 10.343 2.767 -2.763 1.00 0.00 C ATOM 358 C GLY B 23 10.689 2.349 -1.344 1.00 0.00 C ATOM 359 O GLY B 23 11.796 1.894 -1.075 1.00 0.00 O ATOM 0 H GLY B 23 8.355 2.227 -2.334 1.00 0.00 H new ATOM 0 HA2 GLY B 23 10.917 2.160 -3.463 1.00 0.00 H new ATOM 0 HA3 GLY B 23 10.648 3.803 -2.914 1.00 0.00 H new ATOM 363 N GLY B 24 9.740 2.514 -0.439 1.00 0.00 N ATOM 364 CA GLY B 24 9.942 2.158 0.952 1.00 0.00 C ATOM 365 C GLY B 24 10.576 3.275 1.748 1.00 0.00 C ATOM 366 O GLY B 24 10.044 3.696 2.769 1.00 0.00 O ATOM 0 H GLY B 24 8.817 2.895 -0.646 1.00 0.00 H new ATOM 0 HA2 GLY B 24 8.983 1.896 1.400 1.00 0.00 H new ATOM 0 HA3 GLY B 24 10.574 1.271 1.009 1.00 0.00 H new ATOM 370 N SER B 25 11.708 3.766 1.278 1.00 0.00 N ATOM 371 CA SER B 25 12.401 4.849 1.952 1.00 0.00 C ATOM 372 C SER B 25 12.127 6.169 1.241 1.00 0.00 C ATOM 373 O SER B 25 13.044 6.901 0.862 1.00 0.00 O ATOM 374 CB SER B 25 13.898 4.554 2.005 1.00 0.00 C ATOM 375 OG SER B 25 14.134 3.235 2.469 1.00 0.00 O ATOM 0 H SER B 25 12.168 3.432 0.431 1.00 0.00 H new ATOM 0 HA SER B 25 12.032 4.932 2.974 1.00 0.00 H new ATOM 0 HB2 SER B 25 14.333 4.679 1.014 1.00 0.00 H new ATOM 0 HB3 SER B 25 14.391 5.270 2.663 1.00 0.00 H new ATOM 0 HG SER B 25 15.099 3.065 2.494 1.00 0.00 H new ATOM 381 N ARG B 26 10.852 6.460 1.050 1.00 0.00 N ATOM 382 CA ARG B 26 10.443 7.681 0.377 1.00 0.00 C ATOM 383 C ARG B 26 9.667 8.584 1.320 1.00 0.00 C ATOM 384 O ARG B 26 9.790 9.808 1.275 1.00 0.00 O ATOM 385 CB ARG B 26 9.595 7.353 -0.852 1.00 0.00 C ATOM 386 CG ARG B 26 9.333 8.547 -1.767 1.00 0.00 C ATOM 387 CD ARG B 26 10.572 8.945 -2.566 1.00 0.00 C ATOM 388 NE ARG B 26 11.671 9.428 -1.722 1.00 0.00 N ATOM 389 CZ ARG B 26 11.670 10.602 -1.078 1.00 0.00 C ATOM 390 NH1 ARG B 26 10.658 11.450 -1.227 1.00 0.00 N ATOM 391 NH2 ARG B 26 12.692 10.923 -0.291 1.00 0.00 N ATOM 0 H ARG B 26 10.080 5.866 1.352 1.00 0.00 H new ATOM 0 HA ARG B 26 11.341 8.208 0.056 1.00 0.00 H new ATOM 0 HB2 ARG B 26 10.094 6.572 -1.426 1.00 0.00 H new ATOM 0 HB3 ARG B 26 8.639 6.945 -0.522 1.00 0.00 H new ATOM 0 HG2 ARG B 26 8.522 8.305 -2.454 1.00 0.00 H new ATOM 0 HG3 ARG B 26 9.001 9.395 -1.168 1.00 0.00 H new ATOM 0 HD2 ARG B 26 10.916 8.087 -3.144 1.00 0.00 H new ATOM 0 HD3 ARG B 26 10.302 9.723 -3.281 1.00 0.00 H new ATOM 0 HE ARG B 26 12.490 8.829 -1.619 1.00 0.00 H new ATOM 0 HH11 ARG B 26 9.875 11.208 -1.835 1.00 0.00 H new ATOM 0 HH12 ARG B 26 10.664 12.343 -0.733 1.00 0.00 H new ATOM 0 HH21 ARG B 26 13.473 10.276 -0.180 1.00 0.00 H new ATOM 0 HH22 ARG B 26 12.696 11.816 0.201 1.00 0.00 H new ATOM 405 N TRP B 27 8.857 7.953 2.142 1.00 0.00 N ATOM 406 CA TRP B 27 8.003 8.639 3.102 1.00 0.00 C ATOM 407 C TRP B 27 7.359 7.625 4.046 1.00 0.00 C ATOM 408 O TRP B 27 7.983 6.569 4.294 1.00 0.00 O ATOM 409 CB TRP B 27 6.913 9.482 2.392 1.00 0.00 C ATOM 410 CG TRP B 27 6.412 8.930 1.071 1.00 0.00 C ATOM 411 CD1 TRP B 27 6.592 7.672 0.565 1.00 0.00 C ATOM 412 CD2 TRP B 27 5.627 9.631 0.098 1.00 0.00 C ATOM 413 NE1 TRP B 27 5.995 7.560 -0.664 1.00 0.00 N ATOM 414 CE2 TRP B 27 5.387 8.743 -0.968 1.00 0.00 C ATOM 415 CE3 TRP B 27 5.107 10.926 0.021 1.00 0.00 C ATOM 416 CZ2 TRP B 27 4.652 9.106 -2.091 1.00 0.00 C ATOM 417 CZ3 TRP B 27 4.374 11.283 -1.095 1.00 0.00 C ATOM 418 CH2 TRP B 27 4.152 10.376 -2.138 1.00 0.00 C ATOM 419 OXT TRP B 27 6.235 7.872 4.526 1.00 0.00 O ATOM 0 H TRP B 27 8.768 6.937 2.167 1.00 0.00 H new ATOM 0 HA TRP B 27 8.626 9.322 3.679 1.00 0.00 H new ATOM 0 HB2 TRP B 27 6.063 9.586 3.067 1.00 0.00 H new ATOM 0 HB3 TRP B 27 7.308 10.483 2.220 1.00 0.00 H new ATOM 0 HD1 TRP B 27 7.129 6.879 1.064 1.00 0.00 H new ATOM 0 HE1 TRP B 27 6.004 6.728 -1.255 1.00 0.00 H new ATOM 0 HE3 TRP B 27 5.275 11.634 0.819 1.00 0.00 H new ATOM 0 HZ2 TRP B 27 4.482 8.408 -2.898 1.00 0.00 H new ATOM 0 HZ3 TRP B 27 3.965 12.280 -1.164 1.00 0.00 H new ATOM 0 HH2 TRP B 27 3.574 10.686 -2.996 1.00 0.00 H new TER 430 TRP B 27 ATOM 431 N ASP A 1 -13.080 7.957 -2.351 1.00 0.00 N ATOM 432 CA ASP A 1 -11.767 8.516 -2.750 1.00 0.00 C ATOM 433 C ASP A 1 -10.966 7.463 -3.494 1.00 0.00 C ATOM 434 O ASP A 1 -11.537 6.591 -4.145 1.00 0.00 O ATOM 435 CB ASP A 1 -11.010 8.937 -1.486 1.00 0.00 C ATOM 436 CG ASP A 1 -10.667 7.748 -0.620 1.00 0.00 C ATOM 437 OD1 ASP A 1 -11.384 6.732 -0.707 1.00 0.00 O ATOM 438 OD2 ASP A 1 -9.684 7.823 0.135 1.00 0.00 O ATOM 0 H1 ASP A 1 -13.689 8.721 -1.995 1.00 0.00 H new ATOM 0 H2 ASP A 1 -13.531 7.509 -3.174 1.00 0.00 H new ATOM 0 H3 ASP A 1 -12.942 7.248 -1.603 1.00 0.00 H new ATOM 0 HA ASP A 1 -11.914 9.377 -3.403 1.00 0.00 H new ATOM 0 HB2 ASP A 1 -10.095 9.459 -1.766 1.00 0.00 H new ATOM 0 HB3 ASP A 1 -11.617 9.640 -0.915 1.00 0.00 H new ATOM 445 N VAL A 2 -9.652 7.538 -3.368 1.00 0.00 N ATOM 446 CA VAL A 2 -8.764 6.580 -3.999 1.00 0.00 C ATOM 447 C VAL A 2 -8.086 5.714 -2.938 1.00 0.00 C ATOM 448 O VAL A 2 -7.958 4.502 -3.101 1.00 0.00 O ATOM 449 CB VAL A 2 -7.684 7.281 -4.852 1.00 0.00 C ATOM 450 CG1 VAL A 2 -6.863 6.263 -5.629 1.00 0.00 C ATOM 451 CG2 VAL A 2 -8.316 8.294 -5.797 1.00 0.00 C ATOM 0 H VAL A 2 -9.174 8.260 -2.829 1.00 0.00 H new ATOM 0 HA VAL A 2 -9.369 5.956 -4.657 1.00 0.00 H new ATOM 0 HB VAL A 2 -7.014 7.814 -4.177 1.00 0.00 H new ATOM 0 HG11 VAL A 2 -6.109 6.780 -6.222 1.00 0.00 H new ATOM 0 HG12 VAL A 2 -6.373 5.583 -4.932 1.00 0.00 H new ATOM 0 HG13 VAL A 2 -7.518 5.695 -6.290 1.00 0.00 H new ATOM 0 HG21 VAL A 2 -7.537 8.776 -6.388 1.00 0.00 H new ATOM 0 HG22 VAL A 2 -9.014 7.785 -6.462 1.00 0.00 H new ATOM 0 HG23 VAL A 2 -8.850 9.047 -5.218 1.00 0.00 H new ATOM 461 N LEU A 3 -7.649 6.344 -1.850 1.00 0.00 N ATOM 462 CA LEU A 3 -6.969 5.628 -0.772 1.00 0.00 C ATOM 463 C LEU A 3 -7.905 4.703 -0.022 1.00 0.00 C ATOM 464 O LEU A 3 -7.646 3.514 0.040 1.00 0.00 O ATOM 465 CB LEU A 3 -6.293 6.591 0.209 1.00 0.00 C ATOM 466 CG LEU A 3 -4.959 7.177 -0.260 1.00 0.00 C ATOM 467 CD1 LEU A 3 -5.169 8.109 -1.436 1.00 0.00 C ATOM 468 CD2 LEU A 3 -4.265 7.898 0.884 1.00 0.00 C ATOM 0 H LEU A 3 -7.753 7.346 -1.691 1.00 0.00 H new ATOM 0 HA LEU A 3 -6.200 5.020 -1.249 1.00 0.00 H new ATOM 0 HB2 LEU A 3 -6.979 7.413 0.416 1.00 0.00 H new ATOM 0 HB3 LEU A 3 -6.129 6.068 1.151 1.00 0.00 H new ATOM 0 HG LEU A 3 -4.318 6.359 -0.588 1.00 0.00 H new ATOM 0 HD11 LEU A 3 -4.209 8.515 -1.754 1.00 0.00 H new ATOM 0 HD12 LEU A 3 -5.621 7.558 -2.261 1.00 0.00 H new ATOM 0 HD13 LEU A 3 -5.828 8.925 -1.140 1.00 0.00 H new ATOM 0 HD21 LEU A 3 -3.318 8.309 0.534 1.00 0.00 H new ATOM 0 HD22 LEU A 3 -4.901 8.707 1.243 1.00 0.00 H new ATOM 0 HD23 LEU A 3 -4.078 7.196 1.696 1.00 0.00 H new ATOM 480 N ALA A 4 -8.991 5.232 0.535 1.00 0.00 N ATOM 481 CA ALA A 4 -9.943 4.396 1.263 1.00 0.00 C ATOM 482 C ALA A 4 -10.493 3.326 0.331 1.00 0.00 C ATOM 483 O ALA A 4 -10.754 2.194 0.748 1.00 0.00 O ATOM 484 CB ALA A 4 -11.065 5.225 1.866 1.00 0.00 C ATOM 0 H ALA A 4 -9.233 6.222 0.498 1.00 0.00 H new ATOM 0 HA ALA A 4 -9.423 3.915 2.091 1.00 0.00 H new ATOM 0 HB1 ALA A 4 -11.754 4.571 2.400 1.00 0.00 H new ATOM 0 HB2 ALA A 4 -10.646 5.954 2.559 1.00 0.00 H new ATOM 0 HB3 ALA A 4 -11.600 5.745 1.072 1.00 0.00 H new ATOM 490 N GLY A 5 -10.628 3.689 -0.943 1.00 0.00 N ATOM 491 CA GLY A 5 -11.104 2.755 -1.941 1.00 0.00 C ATOM 492 C GLY A 5 -10.190 1.550 -2.052 1.00 0.00 C ATOM 493 O GLY A 5 -10.654 0.406 -2.073 1.00 0.00 O ATOM 0 H GLY A 5 -10.414 4.620 -1.300 1.00 0.00 H new ATOM 0 HA2 GLY A 5 -12.111 2.427 -1.684 1.00 0.00 H new ATOM 0 HA3 GLY A 5 -11.169 3.255 -2.908 1.00 0.00 H new ATOM 497 N LEU A 6 -8.880 1.796 -2.094 1.00 0.00 N ATOM 498 CA LEU A 6 -7.916 0.710 -2.169 1.00 0.00 C ATOM 499 C LEU A 6 -7.733 0.092 -0.794 1.00 0.00 C ATOM 500 O LEU A 6 -7.705 -1.118 -0.651 1.00 0.00 O ATOM 501 CB LEU A 6 -6.561 1.192 -2.695 1.00 0.00 C ATOM 502 CG LEU A 6 -6.583 1.866 -4.064 1.00 0.00 C ATOM 503 CD1 LEU A 6 -5.170 2.185 -4.522 1.00 0.00 C ATOM 504 CD2 LEU A 6 -7.293 0.991 -5.088 1.00 0.00 C ATOM 0 H LEU A 6 -8.470 2.730 -2.077 1.00 0.00 H new ATOM 0 HA LEU A 6 -8.305 -0.033 -2.865 1.00 0.00 H new ATOM 0 HB2 LEU A 6 -6.140 1.892 -1.973 1.00 0.00 H new ATOM 0 HB3 LEU A 6 -5.886 0.338 -2.742 1.00 0.00 H new ATOM 0 HG LEU A 6 -7.137 2.800 -3.975 1.00 0.00 H new ATOM 0 HD11 LEU A 6 -5.204 2.665 -5.500 1.00 0.00 H new ATOM 0 HD12 LEU A 6 -4.698 2.856 -3.805 1.00 0.00 H new ATOM 0 HD13 LEU A 6 -4.593 1.263 -4.591 1.00 0.00 H new ATOM 0 HD21 LEU A 6 -7.296 1.493 -6.056 1.00 0.00 H new ATOM 0 HD22 LEU A 6 -6.772 0.037 -5.175 1.00 0.00 H new ATOM 0 HD23 LEU A 6 -8.320 0.816 -4.767 1.00 0.00 H new ATOM 516 N SER A 7 -7.610 0.954 0.207 1.00 0.00 N ATOM 517 CA SER A 7 -7.419 0.551 1.596 1.00 0.00 C ATOM 518 C SER A 7 -8.421 -0.524 2.015 1.00 0.00 C ATOM 519 O SER A 7 -8.042 -1.553 2.583 1.00 0.00 O ATOM 520 CB SER A 7 -7.545 1.788 2.499 1.00 0.00 C ATOM 521 OG SER A 7 -7.338 1.466 3.864 1.00 0.00 O ATOM 0 H SER A 7 -7.640 1.965 0.077 1.00 0.00 H new ATOM 0 HA SER A 7 -6.424 0.118 1.699 1.00 0.00 H new ATOM 0 HB2 SER A 7 -6.820 2.540 2.189 1.00 0.00 H new ATOM 0 HB3 SER A 7 -8.534 2.229 2.375 1.00 0.00 H new ATOM 0 HG SER A 7 -7.424 2.277 4.408 1.00 0.00 H new ATOM 527 N SER A 8 -9.693 -0.292 1.722 1.00 0.00 N ATOM 528 CA SER A 8 -10.729 -1.250 2.064 1.00 0.00 C ATOM 529 C SER A 8 -10.551 -2.542 1.272 1.00 0.00 C ATOM 530 O SER A 8 -10.632 -3.632 1.826 1.00 0.00 O ATOM 531 CB SER A 8 -12.113 -0.647 1.807 1.00 0.00 C ATOM 532 OG SER A 8 -12.216 -0.152 0.484 1.00 0.00 O ATOM 0 H SER A 8 -10.029 0.548 1.251 1.00 0.00 H new ATOM 0 HA SER A 8 -10.644 -1.488 3.124 1.00 0.00 H new ATOM 0 HB2 SER A 8 -12.880 -1.403 1.976 1.00 0.00 H new ATOM 0 HB3 SER A 8 -12.299 0.160 2.516 1.00 0.00 H new ATOM 0 HG SER A 8 -11.805 0.736 0.434 1.00 0.00 H new ATOM 538 N SER A 9 -10.300 -2.409 -0.025 1.00 0.00 N ATOM 539 CA SER A 9 -10.105 -3.556 -0.907 1.00 0.00 C ATOM 540 C SER A 9 -8.842 -4.340 -0.552 1.00 0.00 C ATOM 541 O SER A 9 -8.840 -5.564 -0.612 1.00 0.00 O ATOM 542 CB SER A 9 -10.065 -3.081 -2.357 1.00 0.00 C ATOM 543 OG SER A 9 -11.237 -2.338 -2.666 1.00 0.00 O ATOM 0 H SER A 9 -10.226 -1.507 -0.495 1.00 0.00 H new ATOM 0 HA SER A 9 -10.945 -4.238 -0.774 1.00 0.00 H new ATOM 0 HB2 SER A 9 -9.182 -2.464 -2.520 1.00 0.00 H new ATOM 0 HB3 SER A 9 -9.983 -3.938 -3.025 1.00 0.00 H new ATOM 0 HG SER A 9 -11.077 -1.387 -2.491 1.00 0.00 H new ATOM 549 N CYS A 10 -7.782 -3.640 -0.180 1.00 0.00 N ATOM 550 CA CYS A 10 -6.525 -4.282 0.186 1.00 0.00 C ATOM 551 C CYS A 10 -6.702 -5.148 1.430 1.00 0.00 C ATOM 552 O CYS A 10 -6.072 -6.193 1.568 1.00 0.00 O ATOM 553 CB CYS A 10 -5.428 -3.240 0.421 1.00 0.00 C ATOM 554 SG CYS A 10 -4.977 -2.267 -1.055 1.00 0.00 S ATOM 0 H CYS A 10 -7.765 -2.622 -0.123 1.00 0.00 H new ATOM 0 HA CYS A 10 -6.223 -4.921 -0.643 1.00 0.00 H new ATOM 0 HB2 CYS A 10 -5.756 -2.557 1.204 1.00 0.00 H new ATOM 0 HB3 CYS A 10 -4.537 -3.747 0.792 1.00 0.00 H new ATOM 559 N CYS A 11 -7.556 -4.711 2.340 1.00 0.00 N ATOM 560 CA CYS A 11 -7.804 -5.460 3.564 1.00 0.00 C ATOM 561 C CYS A 11 -8.877 -6.522 3.321 1.00 0.00 C ATOM 562 O CYS A 11 -8.799 -7.638 3.832 1.00 0.00 O ATOM 563 CB CYS A 11 -8.230 -4.510 4.686 1.00 0.00 C ATOM 564 SG CYS A 11 -8.286 -5.282 6.333 1.00 0.00 S ATOM 0 H CYS A 11 -8.088 -3.845 2.257 1.00 0.00 H new ATOM 0 HA CYS A 11 -6.884 -5.960 3.867 1.00 0.00 H new ATOM 0 HB2 CYS A 11 -7.540 -3.667 4.715 1.00 0.00 H new ATOM 0 HB3 CYS A 11 -9.215 -4.107 4.452 1.00 0.00 H new ATOM 569 N LYS A 12 -9.875 -6.145 2.532 1.00 0.00 N ATOM 570 CA LYS A 12 -10.997 -7.013 2.182 1.00 0.00 C ATOM 571 C LYS A 12 -10.560 -8.166 1.298 1.00 0.00 C ATOM 572 O LYS A 12 -10.985 -9.309 1.487 1.00 0.00 O ATOM 573 CB LYS A 12 -12.037 -6.178 1.444 1.00 0.00 C ATOM 574 CG LYS A 12 -13.247 -6.928 0.918 1.00 0.00 C ATOM 575 CD LYS A 12 -14.213 -5.963 0.240 1.00 0.00 C ATOM 576 CE LYS A 12 -13.489 -5.077 -0.770 1.00 0.00 C ATOM 577 NZ LYS A 12 -14.374 -4.027 -1.346 1.00 0.00 N ATOM 0 H LYS A 12 -9.931 -5.218 2.111 1.00 0.00 H new ATOM 0 HA LYS A 12 -11.411 -7.436 3.098 1.00 0.00 H new ATOM 0 HB2 LYS A 12 -12.385 -5.393 2.115 1.00 0.00 H new ATOM 0 HB3 LYS A 12 -11.548 -5.685 0.604 1.00 0.00 H new ATOM 0 HG2 LYS A 12 -12.930 -7.693 0.210 1.00 0.00 H new ATOM 0 HG3 LYS A 12 -13.750 -7.441 1.738 1.00 0.00 H new ATOM 0 HD2 LYS A 12 -15.000 -6.525 -0.263 1.00 0.00 H new ATOM 0 HD3 LYS A 12 -14.698 -5.341 0.992 1.00 0.00 H new ATOM 0 HE2 LYS A 12 -12.635 -4.603 -0.286 1.00 0.00 H new ATOM 0 HE3 LYS A 12 -13.095 -5.697 -1.575 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 -13.835 -3.453 -2.025 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 -15.176 -4.477 -1.832 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 -14.730 -3.417 -0.583 1.00 0.00 H new ATOM 591 N TRP A 13 -9.744 -7.855 0.309 1.00 0.00 N ATOM 592 CA TRP A 13 -9.280 -8.855 -0.634 1.00 0.00 C ATOM 593 C TRP A 13 -7.754 -8.915 -0.696 1.00 0.00 C ATOM 594 O TRP A 13 -7.162 -9.994 -0.639 1.00 0.00 O ATOM 595 CB TRP A 13 -9.837 -8.549 -2.028 1.00 0.00 C ATOM 596 CG TRP A 13 -11.330 -8.634 -2.114 1.00 0.00 C ATOM 597 CD1 TRP A 13 -12.140 -9.535 -1.485 1.00 0.00 C ATOM 598 CD2 TRP A 13 -12.191 -7.783 -2.876 1.00 0.00 C ATOM 599 NE1 TRP A 13 -13.454 -9.288 -1.799 1.00 0.00 N ATOM 600 CE2 TRP A 13 -13.510 -8.220 -2.655 1.00 0.00 C ATOM 601 CE3 TRP A 13 -11.976 -6.691 -3.723 1.00 0.00 C ATOM 602 CZ2 TRP A 13 -14.608 -7.602 -3.246 1.00 0.00 C ATOM 603 CZ3 TRP A 13 -13.068 -6.081 -4.312 1.00 0.00 C ATOM 604 CH2 TRP A 13 -14.368 -6.537 -4.070 1.00 0.00 C ATOM 0 H TRP A 13 -9.388 -6.915 0.137 1.00 0.00 H new ATOM 0 HA TRP A 13 -9.640 -9.825 -0.291 1.00 0.00 H new ATOM 0 HB2 TRP A 13 -9.522 -7.548 -2.324 1.00 0.00 H new ATOM 0 HB3 TRP A 13 -9.401 -9.245 -2.744 1.00 0.00 H new ATOM 0 HD1 TRP A 13 -11.797 -10.327 -0.835 1.00 0.00 H new ATOM 0 HE1 TRP A 13 -14.256 -9.813 -1.452 1.00 0.00 H new ATOM 0 HE3 TRP A 13 -10.976 -6.331 -3.913 1.00 0.00 H new ATOM 0 HZ2 TRP A 13 -15.613 -7.951 -3.061 1.00 0.00 H new ATOM 0 HZ3 TRP A 13 -12.915 -5.238 -4.970 1.00 0.00 H new ATOM 0 HH2 TRP A 13 -15.200 -6.037 -4.544 1.00 0.00 H new ATOM 615 N GLY A 14 -7.132 -7.755 -0.832 1.00 0.00 N ATOM 616 CA GLY A 14 -5.691 -7.673 -0.931 1.00 0.00 C ATOM 617 C GLY A 14 -5.282 -6.863 -2.143 1.00 0.00 C ATOM 618 O GLY A 14 -6.111 -6.591 -3.009 1.00 0.00 O ATOM 0 H GLY A 14 -7.609 -6.855 -0.876 1.00 0.00 H new ATOM 0 HA2 GLY A 14 -5.285 -7.216 -0.028 1.00 0.00 H new ATOM 0 HA3 GLY A 14 -5.269 -8.676 -0.998 1.00 0.00 H new ATOM 622 N CYS A 15 -4.021 -6.460 -2.203 1.00 0.00 N ATOM 623 CA CYS A 15 -3.534 -5.658 -3.322 1.00 0.00 C ATOM 624 C CYS A 15 -2.104 -6.037 -3.691 1.00 0.00 C ATOM 625 O CYS A 15 -1.302 -6.407 -2.823 1.00 0.00 O ATOM 626 CB CYS A 15 -3.595 -4.167 -2.977 1.00 0.00 C ATOM 627 SG CYS A 15 -5.268 -3.541 -2.607 1.00 0.00 S ATOM 0 H CYS A 15 -3.318 -6.672 -1.495 1.00 0.00 H new ATOM 0 HA CYS A 15 -4.179 -5.859 -4.178 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -2.953 -3.980 -2.116 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -3.184 -3.597 -3.811 1.00 0.00 H new ATOM 632 N SER A 16 -1.789 -5.941 -4.978 1.00 0.00 N ATOM 633 CA SER A 16 -0.461 -6.264 -5.473 1.00 0.00 C ATOM 634 C SER A 16 0.372 -4.998 -5.597 1.00 0.00 C ATOM 635 O SER A 16 -0.159 -3.888 -5.547 1.00 0.00 O ATOM 636 CB SER A 16 -0.551 -6.983 -6.817 1.00 0.00 C ATOM 637 OG SER A 16 -1.601 -7.931 -6.812 1.00 0.00 O ATOM 0 H SER A 16 -2.443 -5.639 -5.700 1.00 0.00 H new ATOM 0 HA SER A 16 0.025 -6.932 -4.762 1.00 0.00 H new ATOM 0 HB2 SER A 16 -0.715 -6.256 -7.613 1.00 0.00 H new ATOM 0 HB3 SER A 16 0.394 -7.482 -7.031 1.00 0.00 H new ATOM 0 HG SER A 16 -2.450 -7.480 -7.003 1.00 0.00 H new ATOM 643 N LYS A 17 1.678 -5.178 -5.746 1.00 0.00 N ATOM 644 CA LYS A 17 2.606 -4.060 -5.868 1.00 0.00 C ATOM 645 C LYS A 17 2.172 -3.100 -6.953 1.00 0.00 C ATOM 646 O LYS A 17 2.288 -1.895 -6.795 1.00 0.00 O ATOM 647 CB LYS A 17 4.008 -4.568 -6.200 1.00 0.00 C ATOM 648 CG LYS A 17 5.042 -3.458 -6.367 1.00 0.00 C ATOM 649 CD LYS A 17 6.308 -3.965 -7.040 1.00 0.00 C ATOM 650 CE LYS A 17 7.256 -2.826 -7.400 1.00 0.00 C ATOM 651 NZ LYS A 17 7.831 -2.159 -6.200 1.00 0.00 N ATOM 0 H LYS A 17 2.122 -6.096 -5.786 1.00 0.00 H new ATOM 0 HA LYS A 17 2.612 -3.538 -4.911 1.00 0.00 H new ATOM 0 HB2 LYS A 17 4.337 -5.242 -5.409 1.00 0.00 H new ATOM 0 HB3 LYS A 17 3.964 -5.152 -7.119 1.00 0.00 H new ATOM 0 HG2 LYS A 17 4.615 -2.649 -6.959 1.00 0.00 H new ATOM 0 HG3 LYS A 17 5.290 -3.042 -5.391 1.00 0.00 H new ATOM 0 HD2 LYS A 17 6.817 -4.665 -6.377 1.00 0.00 H new ATOM 0 HD3 LYS A 17 6.044 -4.516 -7.942 1.00 0.00 H new ATOM 0 HE2 LYS A 17 8.065 -3.214 -8.018 1.00 0.00 H new ATOM 0 HE3 LYS A 17 6.722 -2.089 -8.000 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 8.829 -1.925 -6.377 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 7.301 -1.287 -6.000 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 7.766 -2.799 -5.383 1.00 0.00 H new ATOM 665 N SER A 18 1.695 -3.648 -8.045 1.00 0.00 N ATOM 666 CA SER A 18 1.260 -2.842 -9.181 1.00 0.00 C ATOM 667 C SER A 18 0.179 -1.838 -8.776 1.00 0.00 C ATOM 668 O SER A 18 0.312 -0.632 -9.015 1.00 0.00 O ATOM 669 CB SER A 18 0.735 -3.765 -10.281 1.00 0.00 C ATOM 670 OG SER A 18 1.592 -4.885 -10.448 1.00 0.00 O ATOM 0 H SER A 18 1.594 -4.654 -8.180 1.00 0.00 H new ATOM 0 HA SER A 18 2.114 -2.274 -9.549 1.00 0.00 H new ATOM 0 HB2 SER A 18 -0.270 -4.104 -10.029 1.00 0.00 H new ATOM 0 HB3 SER A 18 0.660 -3.215 -11.219 1.00 0.00 H new ATOM 0 HG SER A 18 1.239 -5.465 -11.155 1.00 0.00 H new ATOM 676 N GLU A 19 -0.876 -2.353 -8.161 1.00 0.00 N ATOM 677 CA GLU A 19 -2.005 -1.551 -7.713 1.00 0.00 C ATOM 678 C GLU A 19 -1.575 -0.505 -6.698 1.00 0.00 C ATOM 679 O GLU A 19 -2.016 0.644 -6.736 1.00 0.00 O ATOM 680 CB GLU A 19 -3.071 -2.449 -7.071 1.00 0.00 C ATOM 681 CG GLU A 19 -3.643 -3.517 -7.993 1.00 0.00 C ATOM 682 CD GLU A 19 -2.837 -4.800 -7.965 1.00 0.00 C ATOM 683 OE1 GLU A 19 -1.694 -4.801 -8.466 1.00 0.00 O ATOM 684 OE2 GLU A 19 -3.327 -5.798 -7.400 1.00 0.00 O ATOM 0 H GLU A 19 -0.973 -3.348 -7.957 1.00 0.00 H new ATOM 0 HA GLU A 19 -2.414 -1.047 -8.589 1.00 0.00 H new ATOM 0 HB2 GLU A 19 -2.638 -2.937 -6.198 1.00 0.00 H new ATOM 0 HB3 GLU A 19 -3.888 -1.822 -6.714 1.00 0.00 H new ATOM 0 HG2 GLU A 19 -4.671 -3.731 -7.702 1.00 0.00 H new ATOM 0 HG3 GLU A 19 -3.674 -3.133 -9.013 1.00 0.00 H new ATOM 691 N ILE A 20 -0.737 -0.925 -5.771 1.00 0.00 N ATOM 692 CA ILE A 20 -0.270 -0.047 -4.715 1.00 0.00 C ATOM 693 C ILE A 20 0.727 0.995 -5.226 1.00 0.00 C ATOM 694 O ILE A 20 0.691 2.149 -4.805 1.00 0.00 O ATOM 695 CB ILE A 20 0.364 -0.874 -3.587 1.00 0.00 C ATOM 696 CG1 ILE A 20 -0.557 -2.028 -3.185 1.00 0.00 C ATOM 697 CG2 ILE A 20 0.636 0.004 -2.386 1.00 0.00 C ATOM 698 CD1 ILE A 20 0.030 -2.939 -2.128 1.00 0.00 C ATOM 0 H ILE A 20 -0.364 -1.873 -5.727 1.00 0.00 H new ATOM 0 HA ILE A 20 -1.136 0.493 -4.333 1.00 0.00 H new ATOM 0 HB ILE A 20 1.306 -1.286 -3.950 1.00 0.00 H new ATOM 0 HG12 ILE A 20 -1.498 -1.618 -2.817 1.00 0.00 H new ATOM 0 HG13 ILE A 20 -0.792 -2.619 -4.071 1.00 0.00 H new ATOM 0 HG21 ILE A 20 1.085 -0.593 -1.593 1.00 0.00 H new ATOM 0 HG22 ILE A 20 1.319 0.805 -2.668 1.00 0.00 H new ATOM 0 HG23 ILE A 20 -0.300 0.434 -2.030 1.00 0.00 H new ATOM 0 HD11 ILE A 20 -0.681 -3.732 -1.896 1.00 0.00 H new ATOM 0 HD12 ILE A 20 0.955 -3.379 -2.500 1.00 0.00 H new ATOM 0 HD13 ILE A 20 0.239 -2.363 -1.226 1.00 0.00 H new ATOM 710 N SER A 21 1.610 0.597 -6.130 1.00 0.00 N ATOM 711 CA SER A 21 2.600 1.519 -6.672 1.00 0.00 C ATOM 712 C SER A 21 1.925 2.640 -7.454 1.00 0.00 C ATOM 713 O SER A 21 2.352 3.793 -7.397 1.00 0.00 O ATOM 714 CB SER A 21 3.609 0.794 -7.568 1.00 0.00 C ATOM 715 OG SER A 21 4.284 -0.231 -6.858 1.00 0.00 O ATOM 0 H SER A 21 1.662 -0.351 -6.502 1.00 0.00 H new ATOM 0 HA SER A 21 3.139 1.950 -5.828 1.00 0.00 H new ATOM 0 HB2 SER A 21 3.093 0.365 -8.427 1.00 0.00 H new ATOM 0 HB3 SER A 21 4.334 1.509 -7.956 1.00 0.00 H new ATOM 0 HG SER A 21 3.628 -0.849 -6.473 1.00 0.00 H new ATOM 721 N SER A 22 0.862 2.295 -8.177 1.00 0.00 N ATOM 722 CA SER A 22 0.128 3.278 -8.970 1.00 0.00 C ATOM 723 C SER A 22 -0.646 4.263 -8.090 1.00 0.00 C ATOM 724 O SER A 22 -1.422 5.076 -8.591 1.00 0.00 O ATOM 725 CB SER A 22 -0.817 2.574 -9.947 1.00 0.00 C ATOM 726 OG SER A 22 -1.584 1.571 -9.300 1.00 0.00 O ATOM 0 H SER A 22 0.491 1.346 -8.230 1.00 0.00 H new ATOM 0 HA SER A 22 0.860 3.855 -9.535 1.00 0.00 H new ATOM 0 HB2 SER A 22 -1.484 3.307 -10.401 1.00 0.00 H new ATOM 0 HB3 SER A 22 -0.238 2.126 -10.755 1.00 0.00 H new ATOM 0 HG SER A 22 -1.067 0.740 -9.258 1.00 0.00 H new ATOM 732 N LEU A 23 -0.427 4.187 -6.785 1.00 0.00 N ATOM 733 CA LEU A 23 -1.088 5.076 -5.850 1.00 0.00 C ATOM 734 C LEU A 23 -0.223 6.308 -5.594 1.00 0.00 C ATOM 735 O LEU A 23 -0.727 7.367 -5.218 1.00 0.00 O ATOM 736 CB LEU A 23 -1.380 4.338 -4.549 1.00 0.00 C ATOM 737 CG LEU A 23 -2.271 5.086 -3.557 1.00 0.00 C ATOM 738 CD1 LEU A 23 -3.547 5.569 -4.228 1.00 0.00 C ATOM 739 CD2 LEU A 23 -2.604 4.198 -2.374 1.00 0.00 C ATOM 0 H LEU A 23 0.206 3.515 -6.352 1.00 0.00 H new ATOM 0 HA LEU A 23 -2.034 5.407 -6.279 1.00 0.00 H new ATOM 0 HB2 LEU A 23 -1.853 3.386 -4.789 1.00 0.00 H new ATOM 0 HB3 LEU A 23 -0.433 4.109 -4.060 1.00 0.00 H new ATOM 0 HG LEU A 23 -1.723 5.958 -3.200 1.00 0.00 H new ATOM 0 HD11 LEU A 23 -4.163 6.098 -3.501 1.00 0.00 H new ATOM 0 HD12 LEU A 23 -3.295 6.242 -5.047 1.00 0.00 H new ATOM 0 HD13 LEU A 23 -4.099 4.714 -4.618 1.00 0.00 H new ATOM 0 HD21 LEU A 23 -3.239 4.744 -1.676 1.00 0.00 H new ATOM 0 HD22 LEU A 23 -3.129 3.309 -2.723 1.00 0.00 H new ATOM 0 HD23 LEU A 23 -1.684 3.902 -1.871 1.00 0.00 H new ATOM 751 N CYS A 24 1.080 6.154 -5.802 1.00 0.00 N ATOM 752 CA CYS A 24 2.028 7.251 -5.605 1.00 0.00 C ATOM 753 C CYS A 24 1.996 8.214 -6.786 1.00 0.00 C ATOM 754 O CYS A 24 1.771 7.744 -7.924 1.00 0.00 O ATOM 755 CB CYS A 24 3.442 6.713 -5.420 1.00 0.00 C ATOM 756 SG CYS A 24 3.692 5.817 -3.856 1.00 0.00 S ATOM 757 OXT CYS A 24 2.211 9.426 -6.571 1.00 0.00 O ATOM 0 H CYS A 24 1.507 5.280 -6.108 1.00 0.00 H new ATOM 0 HA CYS A 24 1.732 7.789 -4.704 1.00 0.00 H new ATOM 0 HB2 CYS A 24 3.678 6.048 -6.250 1.00 0.00 H new ATOM 0 HB3 CYS A 24 4.145 7.544 -5.467 1.00 0.00 H new TER 762 CYS A 24