USER MOD reduce.3.24.130724 H: found=0, std=0, add=378, rem=0, adj=14 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+ 151:sc= 1.29 (180deg=-0.036) USER MOD Set 1.2: A 21 SER OG : rot 57:sc= -1.06! USER MOD Set 2.1: A 8 SER OG : rot 180:sc= 0 USER MOD Set 2.2: A 12 LYS NZ :NH3+ 133:sc= -0.531 (180deg=-1.6!) USER MOD Single : A 1 ASP N :NH3+ -139:sc= 0.423 (180deg=-1.39!) USER MOD Single : A 7 SER OG : rot 180:sc= 0 USER MOD Single : A 9 SER OG : rot 180:sc= 0 USER MOD Single : A 16 SER OG : rot 80:sc= 0.816 USER MOD Single : A 18 SER OG : rot 93:sc= 1.39 USER MOD Single : A 22 SER OG : rot 64:sc= 1.27 USER MOD Single : B 1 ARG N :NH3+ 166:sc= -0.169 (180deg=-0.448) USER MOD Single : B 5 TYR OH : rot 180:sc= -0.563 USER MOD Single : B 21 THR OG1 : rot 11:sc= 0.602 USER MOD Single : B 25 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N ARG B 1 3.962 -5.422 8.267 1.00 0.00 N ATOM 2 CA ARG B 1 4.654 -6.545 7.584 1.00 0.00 C ATOM 3 C ARG B 1 5.369 -6.045 6.336 1.00 0.00 C ATOM 4 O ARG B 1 4.801 -5.285 5.556 1.00 0.00 O ATOM 5 CB ARG B 1 3.627 -7.631 7.235 1.00 0.00 C ATOM 6 CG ARG B 1 2.340 -7.098 6.622 1.00 0.00 C ATOM 7 CD ARG B 1 1.343 -8.216 6.343 1.00 0.00 C ATOM 8 NE ARG B 1 0.009 -7.698 6.032 1.00 0.00 N ATOM 9 CZ ARG B 1 -0.808 -7.133 6.930 1.00 0.00 C ATOM 10 NH1 ARG B 1 -0.486 -7.111 8.218 1.00 0.00 N ATOM 11 NH2 ARG B 1 -1.971 -6.628 6.546 1.00 0.00 N ATOM 0 H1 ARG B 1 3.293 -5.801 8.968 1.00 0.00 H new ATOM 0 H2 ARG B 1 4.663 -4.822 8.747 1.00 0.00 H new ATOM 0 H3 ARG B 1 3.444 -4.855 7.565 1.00 0.00 H new ATOM 0 HA ARG B 1 5.406 -6.971 8.248 1.00 0.00 H new ATOM 0 HB2 ARG B 1 4.083 -8.336 6.540 1.00 0.00 H new ATOM 0 HB3 ARG B 1 3.382 -8.188 8.139 1.00 0.00 H new ATOM 0 HG2 ARG B 1 1.890 -6.369 7.296 1.00 0.00 H new ATOM 0 HG3 ARG B 1 2.569 -6.574 5.694 1.00 0.00 H new ATOM 0 HD2 ARG B 1 1.700 -8.820 5.509 1.00 0.00 H new ATOM 0 HD3 ARG B 1 1.283 -8.873 7.211 1.00 0.00 H new ATOM 0 HE ARG B 1 -0.319 -7.772 5.069 1.00 0.00 H new ATOM 0 HH11 ARG B 1 0.391 -7.527 8.532 1.00 0.00 H new ATOM 0 HH12 ARG B 1 -1.116 -6.678 8.894 1.00 0.00 H new ATOM 0 HH21 ARG B 1 -2.246 -6.669 5.565 1.00 0.00 H new ATOM 0 HH22 ARG B 1 -2.592 -6.198 7.232 1.00 0.00 H new ATOM 27 N ALA B 2 6.620 -6.456 6.169 1.00 0.00 N ATOM 28 CA ALA B 2 7.429 -6.035 5.028 1.00 0.00 C ATOM 29 C ALA B 2 7.255 -6.967 3.832 1.00 0.00 C ATOM 30 O ALA B 2 8.227 -7.519 3.322 1.00 0.00 O ATOM 31 CB ALA B 2 8.895 -5.955 5.432 1.00 0.00 C ATOM 0 H ALA B 2 7.100 -7.085 6.813 1.00 0.00 H new ATOM 0 HA ALA B 2 7.085 -5.047 4.721 1.00 0.00 H new ATOM 0 HB1 ALA B 2 9.492 -5.640 4.576 1.00 0.00 H new ATOM 0 HB2 ALA B 2 9.011 -5.233 6.240 1.00 0.00 H new ATOM 0 HB3 ALA B 2 9.233 -6.935 5.770 1.00 0.00 H new ATOM 37 N ALA B 3 6.017 -7.133 3.383 1.00 0.00 N ATOM 38 CA ALA B 3 5.733 -7.993 2.237 1.00 0.00 C ATOM 39 C ALA B 3 4.365 -7.688 1.621 1.00 0.00 C ATOM 40 O ALA B 3 3.531 -8.577 1.489 1.00 0.00 O ATOM 41 CB ALA B 3 5.808 -9.461 2.649 1.00 0.00 C ATOM 0 H ALA B 3 5.196 -6.687 3.792 1.00 0.00 H new ATOM 0 HA ALA B 3 6.489 -7.791 1.478 1.00 0.00 H new ATOM 0 HB1 ALA B 3 5.594 -10.092 1.786 1.00 0.00 H new ATOM 0 HB2 ALA B 3 6.807 -9.683 3.023 1.00 0.00 H new ATOM 0 HB3 ALA B 3 5.076 -9.657 3.432 1.00 0.00 H new ATOM 47 N PRO B 4 4.106 -6.423 1.231 1.00 0.00 N ATOM 48 CA PRO B 4 2.830 -6.028 0.631 1.00 0.00 C ATOM 49 C PRO B 4 2.801 -6.246 -0.881 1.00 0.00 C ATOM 50 O PRO B 4 2.265 -5.430 -1.632 1.00 0.00 O ATOM 51 CB PRO B 4 2.768 -4.544 0.959 1.00 0.00 C ATOM 52 CG PRO B 4 4.189 -4.092 0.915 1.00 0.00 C ATOM 53 CD PRO B 4 5.027 -5.274 1.334 1.00 0.00 C ATOM 0 HA PRO B 4 1.990 -6.611 1.008 1.00 0.00 H new ATOM 0 HB2 PRO B 4 2.157 -4.003 0.237 1.00 0.00 H new ATOM 0 HB3 PRO B 4 2.327 -4.373 1.941 1.00 0.00 H new ATOM 0 HG2 PRO B 4 4.460 -3.760 -0.087 1.00 0.00 H new ATOM 0 HG3 PRO B 4 4.348 -3.247 1.584 1.00 0.00 H new ATOM 0 HD2 PRO B 4 5.894 -5.398 0.685 1.00 0.00 H new ATOM 0 HD3 PRO B 4 5.404 -5.155 2.350 1.00 0.00 H new ATOM 61 N TYR B 5 3.388 -7.341 -1.327 1.00 0.00 N ATOM 62 CA TYR B 5 3.440 -7.653 -2.747 1.00 0.00 C ATOM 63 C TYR B 5 2.413 -8.717 -3.113 1.00 0.00 C ATOM 64 O TYR B 5 2.763 -9.853 -3.420 1.00 0.00 O ATOM 65 CB TYR B 5 4.852 -8.098 -3.143 1.00 0.00 C ATOM 66 CG TYR B 5 5.835 -6.952 -3.300 1.00 0.00 C ATOM 67 CD1 TYR B 5 5.613 -5.722 -2.687 1.00 0.00 C ATOM 68 CD2 TYR B 5 6.984 -7.101 -4.066 1.00 0.00 C ATOM 69 CE1 TYR B 5 6.503 -4.677 -2.834 1.00 0.00 C ATOM 70 CE2 TYR B 5 7.882 -6.059 -4.215 1.00 0.00 C ATOM 71 CZ TYR B 5 7.636 -4.852 -3.597 1.00 0.00 C ATOM 72 OH TYR B 5 8.522 -3.811 -3.752 1.00 0.00 O ATOM 0 H TYR B 5 3.837 -8.032 -0.726 1.00 0.00 H new ATOM 0 HA TYR B 5 3.193 -6.749 -3.304 1.00 0.00 H new ATOM 0 HB2 TYR B 5 5.230 -8.788 -2.389 1.00 0.00 H new ATOM 0 HB3 TYR B 5 4.799 -8.650 -4.081 1.00 0.00 H new ATOM 0 HD1 TYR B 5 4.727 -5.583 -2.085 1.00 0.00 H new ATOM 0 HD2 TYR B 5 7.180 -8.045 -4.553 1.00 0.00 H new ATOM 0 HE1 TYR B 5 6.312 -3.729 -2.354 1.00 0.00 H new ATOM 0 HE2 TYR B 5 8.772 -6.191 -4.813 1.00 0.00 H new ATOM 0 HH TYR B 5 9.269 -4.098 -4.318 1.00 0.00 H new ATOM 82 N GLY B 6 1.143 -8.335 -3.072 1.00 0.00 N ATOM 83 CA GLY B 6 0.079 -9.264 -3.395 1.00 0.00 C ATOM 84 C GLY B 6 -0.516 -9.889 -2.156 1.00 0.00 C ATOM 85 O GLY B 6 -0.714 -11.102 -2.093 1.00 0.00 O ATOM 0 H GLY B 6 0.831 -7.397 -2.820 1.00 0.00 H new ATOM 0 HA2 GLY B 6 -0.702 -8.744 -3.950 1.00 0.00 H new ATOM 0 HA3 GLY B 6 0.466 -10.047 -4.047 1.00 0.00 H new ATOM 89 N VAL B 7 -0.806 -9.057 -1.164 1.00 0.00 N ATOM 90 CA VAL B 7 -1.384 -9.528 0.091 1.00 0.00 C ATOM 91 C VAL B 7 -2.404 -8.528 0.606 1.00 0.00 C ATOM 92 O VAL B 7 -2.670 -7.518 -0.038 1.00 0.00 O ATOM 93 CB VAL B 7 -0.312 -9.746 1.190 1.00 0.00 C ATOM 94 CG1 VAL B 7 0.684 -10.824 0.790 1.00 0.00 C ATOM 95 CG2 VAL B 7 0.403 -8.443 1.509 1.00 0.00 C ATOM 0 H VAL B 7 -0.650 -8.050 -1.203 1.00 0.00 H new ATOM 0 HA VAL B 7 -1.858 -10.486 -0.123 1.00 0.00 H new ATOM 0 HB VAL B 7 -0.824 -10.087 2.090 1.00 0.00 H new ATOM 0 HG11 VAL B 7 1.421 -10.951 1.583 1.00 0.00 H new ATOM 0 HG12 VAL B 7 0.157 -11.765 0.630 1.00 0.00 H new ATOM 0 HG13 VAL B 7 1.188 -10.530 -0.130 1.00 0.00 H new ATOM 0 HG21 VAL B 7 1.151 -8.618 2.282 1.00 0.00 H new ATOM 0 HG22 VAL B 7 0.892 -8.067 0.610 1.00 0.00 H new ATOM 0 HG23 VAL B 7 -0.320 -7.708 1.863 1.00 0.00 H new ATOM 105 N ARG B 8 -2.963 -8.804 1.775 1.00 0.00 N ATOM 106 CA ARG B 8 -3.940 -7.920 2.375 1.00 0.00 C ATOM 107 C ARG B 8 -3.245 -6.796 3.125 1.00 0.00 C ATOM 108 O ARG B 8 -2.358 -7.032 3.947 1.00 0.00 O ATOM 109 CB ARG B 8 -4.854 -8.688 3.329 1.00 0.00 C ATOM 110 CG ARG B 8 -5.529 -9.891 2.692 1.00 0.00 C ATOM 111 CD ARG B 8 -6.420 -10.624 3.682 1.00 0.00 C ATOM 112 NE ARG B 8 -7.476 -9.763 4.212 1.00 0.00 N ATOM 113 CZ ARG B 8 -8.389 -10.152 5.101 1.00 0.00 C ATOM 114 NH1 ARG B 8 -8.394 -11.402 5.553 1.00 0.00 N ATOM 115 NH2 ARG B 8 -9.296 -9.285 5.532 1.00 0.00 N ATOM 0 H ARG B 8 -2.753 -9.637 2.325 1.00 0.00 H new ATOM 0 HA ARG B 8 -4.547 -7.496 1.575 1.00 0.00 H new ATOM 0 HB2 ARG B 8 -4.271 -9.022 4.187 1.00 0.00 H new ATOM 0 HB3 ARG B 8 -5.620 -8.011 3.708 1.00 0.00 H new ATOM 0 HG2 ARG B 8 -6.124 -9.565 1.839 1.00 0.00 H new ATOM 0 HG3 ARG B 8 -4.770 -10.574 2.310 1.00 0.00 H new ATOM 0 HD2 ARG B 8 -6.869 -11.489 3.194 1.00 0.00 H new ATOM 0 HD3 ARG B 8 -5.813 -11.002 4.505 1.00 0.00 H new ATOM 0 HE ARG B 8 -7.517 -8.800 3.879 1.00 0.00 H new ATOM 0 HH11 ARG B 8 -7.697 -12.068 5.219 1.00 0.00 H new ATOM 0 HH12 ARG B 8 -9.095 -11.695 6.234 1.00 0.00 H new ATOM 0 HH21 ARG B 8 -9.292 -8.327 5.183 1.00 0.00 H new ATOM 0 HH22 ARG B 8 -9.998 -9.577 6.213 1.00 0.00 H new ATOM 129 N LEU B 9 -3.667 -5.587 2.841 1.00 0.00 N ATOM 130 CA LEU B 9 -3.121 -4.386 3.485 1.00 0.00 C ATOM 131 C LEU B 9 -4.242 -3.591 4.139 1.00 0.00 C ATOM 132 O LEU B 9 -5.164 -3.136 3.463 1.00 0.00 O ATOM 133 CB LEU B 9 -2.383 -3.492 2.473 1.00 0.00 C ATOM 134 CG LEU B 9 -1.020 -3.998 1.980 1.00 0.00 C ATOM 135 CD1 LEU B 9 -0.212 -4.599 3.118 1.00 0.00 C ATOM 136 CD2 LEU B 9 -1.186 -4.995 0.847 1.00 0.00 C ATOM 0 H LEU B 9 -4.399 -5.393 2.158 1.00 0.00 H new ATOM 0 HA LEU B 9 -2.407 -4.710 4.242 1.00 0.00 H new ATOM 0 HB2 LEU B 9 -3.029 -3.352 1.606 1.00 0.00 H new ATOM 0 HB3 LEU B 9 -2.240 -2.511 2.925 1.00 0.00 H new ATOM 0 HG LEU B 9 -0.468 -3.140 1.596 1.00 0.00 H new ATOM 0 HD11 LEU B 9 0.748 -4.948 2.738 1.00 0.00 H new ATOM 0 HD12 LEU B 9 -0.045 -3.843 3.885 1.00 0.00 H new ATOM 0 HD13 LEU B 9 -0.759 -5.438 3.549 1.00 0.00 H new ATOM 0 HD21 LEU B 9 -0.205 -5.337 0.517 1.00 0.00 H new ATOM 0 HD22 LEU B 9 -1.770 -5.847 1.195 1.00 0.00 H new ATOM 0 HD23 LEU B 9 -1.703 -4.517 0.015 1.00 0.00 H new ATOM 148 N CYS B 10 -4.171 -3.430 5.452 1.00 0.00 N ATOM 149 CA CYS B 10 -5.199 -2.699 6.181 1.00 0.00 C ATOM 150 C CYS B 10 -4.631 -1.460 6.862 1.00 0.00 C ATOM 151 O CYS B 10 -3.765 -1.568 7.726 1.00 0.00 O ATOM 152 CB CYS B 10 -5.832 -3.604 7.239 1.00 0.00 C ATOM 153 SG CYS B 10 -6.569 -5.129 6.574 1.00 0.00 S ATOM 0 H CYS B 10 -3.416 -3.794 6.033 1.00 0.00 H new ATOM 0 HA CYS B 10 -5.951 -2.382 5.459 1.00 0.00 H new ATOM 0 HB2 CYS B 10 -5.072 -3.872 7.973 1.00 0.00 H new ATOM 0 HB3 CYS B 10 -6.602 -3.042 7.767 1.00 0.00 H new ATOM 158 N GLY B 11 -5.156 -0.298 6.484 1.00 0.00 N ATOM 159 CA GLY B 11 -4.743 0.971 7.073 1.00 0.00 C ATOM 160 C GLY B 11 -3.240 1.177 7.151 1.00 0.00 C ATOM 161 O GLY B 11 -2.606 1.578 6.178 1.00 0.00 O ATOM 0 H GLY B 11 -5.875 -0.210 5.766 1.00 0.00 H new ATOM 0 HA2 GLY B 11 -5.177 1.784 6.491 1.00 0.00 H new ATOM 0 HA3 GLY B 11 -5.158 1.041 8.078 1.00 0.00 H new ATOM 165 N ARG B 12 -2.688 0.914 8.328 1.00 0.00 N ATOM 166 CA ARG B 12 -1.259 1.073 8.598 1.00 0.00 C ATOM 167 C ARG B 12 -0.402 0.323 7.587 1.00 0.00 C ATOM 168 O ARG B 12 0.597 0.849 7.088 1.00 0.00 O ATOM 169 CB ARG B 12 -0.933 0.536 9.991 1.00 0.00 C ATOM 170 CG ARG B 12 -1.994 0.836 11.033 1.00 0.00 C ATOM 171 CD ARG B 12 -1.958 -0.185 12.160 1.00 0.00 C ATOM 172 NE ARG B 12 -2.045 -1.558 11.655 1.00 0.00 N ATOM 173 CZ ARG B 12 -2.250 -2.631 12.416 1.00 0.00 C ATOM 174 NH1 ARG B 12 -2.424 -2.500 13.728 1.00 0.00 N ATOM 175 NH2 ARG B 12 -2.280 -3.836 11.859 1.00 0.00 N ATOM 0 H ARG B 12 -3.221 0.581 9.131 1.00 0.00 H new ATOM 0 HA ARG B 12 -1.035 2.137 8.527 1.00 0.00 H new ATOM 0 HB2 ARG B 12 -0.794 -0.543 9.929 1.00 0.00 H new ATOM 0 HB3 ARG B 12 0.015 0.961 10.320 1.00 0.00 H new ATOM 0 HG2 ARG B 12 -1.838 1.836 11.438 1.00 0.00 H new ATOM 0 HG3 ARG B 12 -2.979 0.832 10.566 1.00 0.00 H new ATOM 0 HD2 ARG B 12 -1.036 -0.065 12.729 1.00 0.00 H new ATOM 0 HD3 ARG B 12 -2.784 0.003 12.847 1.00 0.00 H new ATOM 0 HE ARG B 12 -1.941 -1.702 10.650 1.00 0.00 H new ATOM 0 HH11 ARG B 12 -2.401 -1.574 14.156 1.00 0.00 H new ATOM 0 HH12 ARG B 12 -2.581 -3.325 14.307 1.00 0.00 H new ATOM 0 HH21 ARG B 12 -2.146 -3.936 10.853 1.00 0.00 H new ATOM 0 HH22 ARG B 12 -2.437 -4.661 12.437 1.00 0.00 H new ATOM 189 N GLU B 13 -0.797 -0.908 7.292 1.00 0.00 N ATOM 190 CA GLU B 13 -0.065 -1.736 6.359 1.00 0.00 C ATOM 191 C GLU B 13 -0.268 -1.228 4.953 1.00 0.00 C ATOM 192 O GLU B 13 0.614 -1.332 4.115 1.00 0.00 O ATOM 193 CB GLU B 13 -0.489 -3.202 6.469 1.00 0.00 C ATOM 194 CG GLU B 13 -0.072 -3.865 7.774 1.00 0.00 C ATOM 195 CD GLU B 13 -1.135 -3.788 8.855 1.00 0.00 C ATOM 196 OE1 GLU B 13 -1.507 -2.671 9.261 1.00 0.00 O ATOM 197 OE2 GLU B 13 -1.593 -4.858 9.311 1.00 0.00 O ATOM 0 H GLU B 13 -1.625 -1.352 7.690 1.00 0.00 H new ATOM 0 HA GLU B 13 0.995 -1.679 6.607 1.00 0.00 H new ATOM 0 HB2 GLU B 13 -1.573 -3.266 6.370 1.00 0.00 H new ATOM 0 HB3 GLU B 13 -0.059 -3.758 5.636 1.00 0.00 H new ATOM 0 HG2 GLU B 13 0.165 -4.911 7.582 1.00 0.00 H new ATOM 0 HG3 GLU B 13 0.841 -3.393 8.138 1.00 0.00 H new ATOM 204 N PHE B 14 -1.434 -0.656 4.724 1.00 0.00 N ATOM 205 CA PHE B 14 -1.783 -0.092 3.436 1.00 0.00 C ATOM 206 C PHE B 14 -0.883 1.092 3.125 1.00 0.00 C ATOM 207 O PHE B 14 -0.269 1.160 2.065 1.00 0.00 O ATOM 208 CB PHE B 14 -3.241 0.347 3.473 1.00 0.00 C ATOM 209 CG PHE B 14 -3.719 0.999 2.205 1.00 0.00 C ATOM 210 CD1 PHE B 14 -3.647 0.329 0.994 1.00 0.00 C ATOM 211 CD2 PHE B 14 -4.234 2.286 2.227 1.00 0.00 C ATOM 212 CE1 PHE B 14 -4.081 0.932 -0.173 1.00 0.00 C ATOM 213 CE2 PHE B 14 -4.670 2.893 1.063 1.00 0.00 C ATOM 214 CZ PHE B 14 -4.592 2.215 -0.136 1.00 0.00 C ATOM 0 H PHE B 14 -2.167 -0.569 5.428 1.00 0.00 H new ATOM 0 HA PHE B 14 -1.646 -0.840 2.655 1.00 0.00 H new ATOM 0 HB2 PHE B 14 -3.866 -0.522 3.680 1.00 0.00 H new ATOM 0 HB3 PHE B 14 -3.379 1.043 4.301 1.00 0.00 H new ATOM 0 HD1 PHE B 14 -3.248 -0.674 0.961 1.00 0.00 H new ATOM 0 HD2 PHE B 14 -4.295 2.821 3.163 1.00 0.00 H new ATOM 0 HE1 PHE B 14 -4.020 0.401 -1.111 1.00 0.00 H new ATOM 0 HE2 PHE B 14 -5.071 3.896 1.093 1.00 0.00 H new ATOM 0 HZ PHE B 14 -4.931 2.688 -1.046 1.00 0.00 H new ATOM 224 N ILE B 15 -0.807 2.014 4.071 1.00 0.00 N ATOM 225 CA ILE B 15 0.019 3.204 3.922 1.00 0.00 C ATOM 226 C ILE B 15 1.488 2.829 3.765 1.00 0.00 C ATOM 227 O ILE B 15 2.153 3.294 2.839 1.00 0.00 O ATOM 228 CB ILE B 15 -0.151 4.157 5.125 1.00 0.00 C ATOM 229 CG1 ILE B 15 -1.611 4.606 5.241 1.00 0.00 C ATOM 230 CG2 ILE B 15 0.772 5.363 4.994 1.00 0.00 C ATOM 231 CD1 ILE B 15 -1.894 5.457 6.461 1.00 0.00 C ATOM 0 H ILE B 15 -1.311 1.961 4.956 1.00 0.00 H new ATOM 0 HA ILE B 15 -0.313 3.720 3.021 1.00 0.00 H new ATOM 0 HB ILE B 15 0.122 3.620 6.033 1.00 0.00 H new ATOM 0 HG12 ILE B 15 -1.880 5.168 4.347 1.00 0.00 H new ATOM 0 HG13 ILE B 15 -2.251 3.724 5.268 1.00 0.00 H new ATOM 0 HG21 ILE B 15 0.635 6.021 5.852 1.00 0.00 H new ATOM 0 HG22 ILE B 15 1.808 5.026 4.956 1.00 0.00 H new ATOM 0 HG23 ILE B 15 0.534 5.906 4.079 1.00 0.00 H new ATOM 0 HD11 ILE B 15 -2.948 5.736 6.474 1.00 0.00 H new ATOM 0 HD12 ILE B 15 -1.657 4.891 7.362 1.00 0.00 H new ATOM 0 HD13 ILE B 15 -1.281 6.358 6.427 1.00 0.00 H new ATOM 243 N ARG B 16 1.986 1.971 4.647 1.00 0.00 N ATOM 244 CA ARG B 16 3.373 1.536 4.564 1.00 0.00 C ATOM 245 C ARG B 16 3.614 0.784 3.261 1.00 0.00 C ATOM 246 O ARG B 16 4.699 0.860 2.690 1.00 0.00 O ATOM 247 CB ARG B 16 3.768 0.678 5.765 1.00 0.00 C ATOM 248 CG ARG B 16 4.214 1.486 6.981 1.00 0.00 C ATOM 249 CD ARG B 16 5.423 2.369 6.669 1.00 0.00 C ATOM 250 NE ARG B 16 5.048 3.771 6.442 1.00 0.00 N ATOM 251 CZ ARG B 16 5.897 4.729 6.037 1.00 0.00 C ATOM 252 NH1 ARG B 16 7.170 4.443 5.781 1.00 0.00 N ATOM 253 NH2 ARG B 16 5.468 5.975 5.885 1.00 0.00 N ATOM 0 H ARG B 16 1.456 1.567 5.419 1.00 0.00 H new ATOM 0 HA ARG B 16 4.003 2.425 4.578 1.00 0.00 H new ATOM 0 HB2 ARG B 16 2.921 0.053 6.047 1.00 0.00 H new ATOM 0 HB3 ARG B 16 4.575 0.007 5.470 1.00 0.00 H new ATOM 0 HG2 ARG B 16 3.389 2.109 7.325 1.00 0.00 H new ATOM 0 HG3 ARG B 16 4.462 0.807 7.797 1.00 0.00 H new ATOM 0 HD2 ARG B 16 6.132 2.314 7.495 1.00 0.00 H new ATOM 0 HD3 ARG B 16 5.932 1.984 5.785 1.00 0.00 H new ATOM 0 HE ARG B 16 4.076 4.035 6.603 1.00 0.00 H new ATOM 0 HH11 ARG B 16 7.510 3.488 5.892 1.00 0.00 H new ATOM 0 HH12 ARG B 16 7.806 5.179 5.474 1.00 0.00 H new ATOM 0 HH21 ARG B 16 4.493 6.205 6.076 1.00 0.00 H new ATOM 0 HH22 ARG B 16 6.113 6.703 5.577 1.00 0.00 H new ATOM 267 N ALA B 17 2.587 0.085 2.783 1.00 0.00 N ATOM 268 CA ALA B 17 2.676 -0.651 1.529 1.00 0.00 C ATOM 269 C ALA B 17 2.892 0.311 0.383 1.00 0.00 C ATOM 270 O ALA B 17 3.736 0.076 -0.478 1.00 0.00 O ATOM 271 CB ALA B 17 1.424 -1.474 1.285 1.00 0.00 C ATOM 0 H ALA B 17 1.682 0.014 3.248 1.00 0.00 H new ATOM 0 HA ALA B 17 3.523 -1.334 1.595 1.00 0.00 H new ATOM 0 HB1 ALA B 17 1.520 -2.012 0.342 1.00 0.00 H new ATOM 0 HB2 ALA B 17 1.294 -2.188 2.098 1.00 0.00 H new ATOM 0 HB3 ALA B 17 0.558 -0.814 1.239 1.00 0.00 H new ATOM 277 N VAL B 18 2.141 1.407 0.398 1.00 0.00 N ATOM 278 CA VAL B 18 2.267 2.432 -0.630 1.00 0.00 C ATOM 279 C VAL B 18 3.697 2.924 -0.639 1.00 0.00 C ATOM 280 O VAL B 18 4.368 2.942 -1.668 1.00 0.00 O ATOM 281 CB VAL B 18 1.337 3.634 -0.366 1.00 0.00 C ATOM 282 CG1 VAL B 18 1.465 4.666 -1.474 1.00 0.00 C ATOM 283 CG2 VAL B 18 -0.108 3.185 -0.223 1.00 0.00 C ATOM 0 H VAL B 18 1.439 1.608 1.111 1.00 0.00 H new ATOM 0 HA VAL B 18 1.986 1.991 -1.586 1.00 0.00 H new ATOM 0 HB VAL B 18 1.644 4.095 0.573 1.00 0.00 H new ATOM 0 HG11 VAL B 18 0.801 5.505 -1.268 1.00 0.00 H new ATOM 0 HG12 VAL B 18 2.494 5.021 -1.523 1.00 0.00 H new ATOM 0 HG13 VAL B 18 1.192 4.213 -2.427 1.00 0.00 H new ATOM 0 HG21 VAL B 18 -0.742 4.052 -0.038 1.00 0.00 H new ATOM 0 HG22 VAL B 18 -0.428 2.691 -1.141 1.00 0.00 H new ATOM 0 HG23 VAL B 18 -0.192 2.489 0.612 1.00 0.00 H new ATOM 293 N ILE B 19 4.156 3.280 0.546 1.00 0.00 N ATOM 294 CA ILE B 19 5.512 3.746 0.737 1.00 0.00 C ATOM 295 C ILE B 19 6.500 2.742 0.167 1.00 0.00 C ATOM 296 O ILE B 19 7.380 3.092 -0.617 1.00 0.00 O ATOM 297 CB ILE B 19 5.814 3.929 2.235 1.00 0.00 C ATOM 298 CG1 ILE B 19 4.757 4.817 2.895 1.00 0.00 C ATOM 299 CG2 ILE B 19 7.204 4.501 2.431 1.00 0.00 C ATOM 300 CD1 ILE B 19 4.576 6.156 2.224 1.00 0.00 C ATOM 0 H ILE B 19 3.599 3.254 1.400 1.00 0.00 H new ATOM 0 HA ILE B 19 5.613 4.701 0.222 1.00 0.00 H new ATOM 0 HB ILE B 19 5.779 2.951 2.716 1.00 0.00 H new ATOM 0 HG12 ILE B 19 3.803 4.290 2.895 1.00 0.00 H new ATOM 0 HG13 ILE B 19 5.032 4.978 3.937 1.00 0.00 H new ATOM 0 HG21 ILE B 19 7.400 4.624 3.496 1.00 0.00 H new ATOM 0 HG22 ILE B 19 7.941 3.822 2.002 1.00 0.00 H new ATOM 0 HG23 ILE B 19 7.272 5.470 1.936 1.00 0.00 H new ATOM 0 HD11 ILE B 19 3.810 6.726 2.750 1.00 0.00 H new ATOM 0 HD12 ILE B 19 5.517 6.705 2.247 1.00 0.00 H new ATOM 0 HD13 ILE B 19 4.269 6.006 1.189 1.00 0.00 H new ATOM 312 N PHE B 20 6.324 1.496 0.581 1.00 0.00 N ATOM 313 CA PHE B 20 7.172 0.386 0.161 1.00 0.00 C ATOM 314 C PHE B 20 7.176 0.187 -1.349 1.00 0.00 C ATOM 315 O PHE B 20 8.233 -0.018 -1.942 1.00 0.00 O ATOM 316 CB PHE B 20 6.724 -0.896 0.863 1.00 0.00 C ATOM 317 CG PHE B 20 7.519 -1.216 2.098 1.00 0.00 C ATOM 318 CD1 PHE B 20 8.079 -0.204 2.867 1.00 0.00 C ATOM 319 CD2 PHE B 20 7.710 -2.530 2.486 1.00 0.00 C ATOM 320 CE1 PHE B 20 8.813 -0.503 3.999 1.00 0.00 C ATOM 321 CE2 PHE B 20 8.443 -2.834 3.617 1.00 0.00 C ATOM 322 CZ PHE B 20 8.994 -1.820 4.374 1.00 0.00 C ATOM 0 H PHE B 20 5.581 1.222 1.225 1.00 0.00 H new ATOM 0 HA PHE B 20 8.195 0.630 0.448 1.00 0.00 H new ATOM 0 HB2 PHE B 20 5.672 -0.804 1.132 1.00 0.00 H new ATOM 0 HB3 PHE B 20 6.803 -1.729 0.165 1.00 0.00 H new ATOM 0 HD1 PHE B 20 7.939 0.827 2.577 1.00 0.00 H new ATOM 0 HD2 PHE B 20 7.281 -3.328 1.898 1.00 0.00 H new ATOM 0 HE1 PHE B 20 9.244 0.292 4.590 1.00 0.00 H new ATOM 0 HE2 PHE B 20 8.585 -3.864 3.908 1.00 0.00 H new ATOM 0 HZ PHE B 20 9.566 -2.056 5.259 1.00 0.00 H new ATOM 332 N THR B 21 6.008 0.235 -1.968 1.00 0.00 N ATOM 333 CA THR B 21 5.914 0.042 -3.404 1.00 0.00 C ATOM 334 C THR B 21 6.646 1.141 -4.167 1.00 0.00 C ATOM 335 O THR B 21 7.303 0.872 -5.178 1.00 0.00 O ATOM 336 CB THR B 21 4.454 -0.045 -3.880 1.00 0.00 C ATOM 337 OG1 THR B 21 3.661 1.000 -3.310 1.00 0.00 O ATOM 338 CG2 THR B 21 3.857 -1.394 -3.516 1.00 0.00 C ATOM 0 H THR B 21 5.117 0.405 -1.501 1.00 0.00 H new ATOM 0 HA THR B 21 6.398 -0.911 -3.618 1.00 0.00 H new ATOM 0 HB THR B 21 4.452 0.070 -4.964 1.00 0.00 H new ATOM 0 HG1 THR B 21 4.246 1.651 -2.870 1.00 0.00 H new ATOM 0 HG21 THR B 21 2.824 -1.439 -3.860 1.00 0.00 H new ATOM 0 HG22 THR B 21 4.433 -2.187 -3.992 1.00 0.00 H new ATOM 0 HG23 THR B 21 3.885 -1.525 -2.434 1.00 0.00 H new ATOM 346 N CYS B 22 6.532 2.369 -3.676 1.00 0.00 N ATOM 347 CA CYS B 22 7.189 3.513 -4.299 1.00 0.00 C ATOM 348 C CYS B 22 8.706 3.428 -4.119 1.00 0.00 C ATOM 349 O CYS B 22 9.466 3.896 -4.964 1.00 0.00 O ATOM 350 CB CYS B 22 6.680 4.827 -3.699 1.00 0.00 C ATOM 351 SG CYS B 22 4.867 4.985 -3.621 1.00 0.00 S ATOM 0 H CYS B 22 5.988 2.599 -2.844 1.00 0.00 H new ATOM 0 HA CYS B 22 6.952 3.492 -5.363 1.00 0.00 H new ATOM 0 HB2 CYS B 22 7.082 4.929 -2.691 1.00 0.00 H new ATOM 0 HB3 CYS B 22 7.077 5.655 -4.286 1.00 0.00 H new ATOM 356 N GLY B 23 9.139 2.836 -3.008 1.00 0.00 N ATOM 357 CA GLY B 23 10.562 2.713 -2.736 1.00 0.00 C ATOM 358 C GLY B 23 10.849 2.247 -1.320 1.00 0.00 C ATOM 359 O GLY B 23 11.923 1.724 -1.033 1.00 0.00 O ATOM 0 H GLY B 23 8.530 2.440 -2.292 1.00 0.00 H new ATOM 0 HA2 GLY B 23 11.003 2.010 -3.442 1.00 0.00 H new ATOM 0 HA3 GLY B 23 11.044 3.676 -2.902 1.00 0.00 H new ATOM 363 N GLY B 24 9.890 2.455 -0.431 1.00 0.00 N ATOM 364 CA GLY B 24 10.041 2.066 0.958 1.00 0.00 C ATOM 365 C GLY B 24 10.770 3.114 1.764 1.00 0.00 C ATOM 366 O GLY B 24 10.208 3.696 2.683 1.00 0.00 O ATOM 0 H GLY B 24 8.996 2.893 -0.651 1.00 0.00 H new ATOM 0 HA2 GLY B 24 9.057 1.892 1.395 1.00 0.00 H new ATOM 0 HA3 GLY B 24 10.585 1.123 1.013 1.00 0.00 H new ATOM 370 N SER B 25 12.010 3.378 1.403 1.00 0.00 N ATOM 371 CA SER B 25 12.800 4.387 2.089 1.00 0.00 C ATOM 372 C SER B 25 12.616 5.737 1.402 1.00 0.00 C ATOM 373 O SER B 25 13.579 6.438 1.090 1.00 0.00 O ATOM 374 CB SER B 25 14.270 3.974 2.106 1.00 0.00 C ATOM 375 OG SER B 25 14.406 2.632 2.539 1.00 0.00 O ATOM 0 H SER B 25 12.495 2.909 0.638 1.00 0.00 H new ATOM 0 HA SER B 25 12.462 4.478 3.121 1.00 0.00 H new ATOM 0 HB2 SER B 25 14.696 4.085 1.109 1.00 0.00 H new ATOM 0 HB3 SER B 25 14.831 4.634 2.768 1.00 0.00 H new ATOM 0 HG SER B 25 15.354 2.384 2.542 1.00 0.00 H new ATOM 381 N ARG B 26 11.363 6.083 1.152 1.00 0.00 N ATOM 382 CA ARG B 26 11.029 7.330 0.488 1.00 0.00 C ATOM 383 C ARG B 26 10.311 8.275 1.430 1.00 0.00 C ATOM 384 O ARG B 26 10.500 9.493 1.378 1.00 0.00 O ATOM 385 CB ARG B 26 10.167 7.053 -0.746 1.00 0.00 C ATOM 386 CG ARG B 26 9.900 8.276 -1.622 1.00 0.00 C ATOM 387 CD ARG B 26 11.187 8.957 -2.080 1.00 0.00 C ATOM 388 NE ARG B 26 11.791 9.764 -1.016 1.00 0.00 N ATOM 389 CZ ARG B 26 12.953 10.404 -1.122 1.00 0.00 C ATOM 390 NH1 ARG B 26 13.649 10.351 -2.254 1.00 0.00 N ATOM 391 NH2 ARG B 26 13.417 11.100 -0.089 1.00 0.00 N ATOM 0 H ARG B 26 10.556 5.512 1.402 1.00 0.00 H new ATOM 0 HA ARG B 26 11.957 7.809 0.174 1.00 0.00 H new ATOM 0 HB2 ARG B 26 10.656 6.289 -1.351 1.00 0.00 H new ATOM 0 HB3 ARG B 26 9.212 6.640 -0.421 1.00 0.00 H new ATOM 0 HG2 ARG B 26 9.321 7.975 -2.495 1.00 0.00 H new ATOM 0 HG3 ARG B 26 9.292 8.991 -1.068 1.00 0.00 H new ATOM 0 HD2 ARG B 26 11.899 8.201 -2.410 1.00 0.00 H new ATOM 0 HD3 ARG B 26 10.975 9.592 -2.940 1.00 0.00 H new ATOM 0 HE ARG B 26 11.286 9.840 -0.133 1.00 0.00 H new ATOM 0 HH11 ARG B 26 13.293 9.818 -3.047 1.00 0.00 H new ATOM 0 HH12 ARG B 26 14.539 10.844 -2.329 1.00 0.00 H new ATOM 0 HH21 ARG B 26 12.883 11.142 0.779 1.00 0.00 H new ATOM 0 HH22 ARG B 26 14.307 11.593 -0.164 1.00 0.00 H new ATOM 405 N TRP B 27 9.478 7.694 2.262 1.00 0.00 N ATOM 406 CA TRP B 27 8.671 8.433 3.223 1.00 0.00 C ATOM 407 C TRP B 27 8.040 7.472 4.228 1.00 0.00 C ATOM 408 O TRP B 27 8.600 6.372 4.427 1.00 0.00 O ATOM 409 CB TRP B 27 7.573 9.263 2.512 1.00 0.00 C ATOM 410 CG TRP B 27 7.060 8.682 1.209 1.00 0.00 C ATOM 411 CD1 TRP B 27 7.145 7.385 0.784 1.00 0.00 C ATOM 412 CD2 TRP B 27 6.369 9.389 0.171 1.00 0.00 C ATOM 413 NE1 TRP B 27 6.575 7.250 -0.456 1.00 0.00 N ATOM 414 CE2 TRP B 27 6.081 8.462 -0.850 1.00 0.00 C ATOM 415 CE3 TRP B 27 5.967 10.718 0.003 1.00 0.00 C ATOM 416 CZ2 TRP B 27 5.414 8.821 -2.018 1.00 0.00 C ATOM 417 CZ3 TRP B 27 5.301 11.071 -1.156 1.00 0.00 C ATOM 418 CH2 TRP B 27 5.031 10.125 -2.153 1.00 0.00 C ATOM 419 OXT TRP B 27 6.987 7.809 4.808 1.00 0.00 O ATOM 0 H TRP B 27 9.335 6.685 2.296 1.00 0.00 H new ATOM 0 HA TRP B 27 9.325 9.125 3.754 1.00 0.00 H new ATOM 0 HB2 TRP B 27 6.731 9.380 3.194 1.00 0.00 H new ATOM 0 HB3 TRP B 27 7.966 10.261 2.316 1.00 0.00 H new ATOM 0 HD1 TRP B 27 7.597 6.581 1.345 1.00 0.00 H new ATOM 0 HE1 TRP B 27 6.527 6.386 -0.996 1.00 0.00 H new ATOM 0 HE3 TRP B 27 6.173 11.455 0.765 1.00 0.00 H new ATOM 0 HZ2 TRP B 27 5.207 8.094 -2.790 1.00 0.00 H new ATOM 0 HZ3 TRP B 27 4.983 12.094 -1.295 1.00 0.00 H new ATOM 0 HH2 TRP B 27 4.509 10.433 -3.047 1.00 0.00 H new TER 430 TRP B 27 ATOM 431 N ASP A 1 -12.928 7.448 -0.398 1.00 0.00 N ATOM 432 CA ASP A 1 -12.272 8.141 -1.531 1.00 0.00 C ATOM 433 C ASP A 1 -11.539 7.134 -2.397 1.00 0.00 C ATOM 434 O ASP A 1 -11.911 5.964 -2.432 1.00 0.00 O ATOM 435 CB ASP A 1 -11.279 9.145 -0.960 1.00 0.00 C ATOM 436 CG ASP A 1 -10.134 8.459 -0.263 1.00 0.00 C ATOM 437 OD1 ASP A 1 -10.399 7.712 0.693 1.00 0.00 O ATOM 438 OD2 ASP A 1 -8.986 8.622 -0.707 1.00 0.00 O ATOM 0 H1 ASP A 1 -13.873 7.853 -0.244 1.00 0.00 H new ATOM 0 H2 ASP A 1 -13.017 6.435 -0.615 1.00 0.00 H new ATOM 0 H3 ASP A 1 -12.355 7.569 0.462 1.00 0.00 H new ATOM 0 HA ASP A 1 -13.017 8.649 -2.143 1.00 0.00 H new ATOM 0 HB2 ASP A 1 -10.893 9.773 -1.763 1.00 0.00 H new ATOM 0 HB3 ASP A 1 -11.790 9.804 -0.258 1.00 0.00 H new ATOM 445 N VAL A 2 -10.486 7.586 -3.059 1.00 0.00 N ATOM 446 CA VAL A 2 -9.676 6.719 -3.896 1.00 0.00 C ATOM 447 C VAL A 2 -8.853 5.777 -3.023 1.00 0.00 C ATOM 448 O VAL A 2 -8.785 4.576 -3.281 1.00 0.00 O ATOM 449 CB VAL A 2 -8.731 7.535 -4.806 1.00 0.00 C ATOM 450 CG1 VAL A 2 -7.940 6.617 -5.730 1.00 0.00 C ATOM 451 CG2 VAL A 2 -9.516 8.559 -5.613 1.00 0.00 C ATOM 0 H VAL A 2 -10.172 8.556 -3.031 1.00 0.00 H new ATOM 0 HA VAL A 2 -10.349 6.143 -4.531 1.00 0.00 H new ATOM 0 HB VAL A 2 -8.024 8.067 -4.170 1.00 0.00 H new ATOM 0 HG11 VAL A 2 -7.282 7.215 -6.361 1.00 0.00 H new ATOM 0 HG12 VAL A 2 -7.343 5.927 -5.134 1.00 0.00 H new ATOM 0 HG13 VAL A 2 -8.629 6.051 -6.358 1.00 0.00 H new ATOM 0 HG21 VAL A 2 -8.833 9.123 -6.248 1.00 0.00 H new ATOM 0 HG22 VAL A 2 -10.250 8.047 -6.235 1.00 0.00 H new ATOM 0 HG23 VAL A 2 -10.029 9.241 -4.935 1.00 0.00 H new ATOM 461 N LEU A 3 -8.248 6.330 -1.973 1.00 0.00 N ATOM 462 CA LEU A 3 -7.442 5.536 -1.057 1.00 0.00 C ATOM 463 C LEU A 3 -8.313 4.612 -0.237 1.00 0.00 C ATOM 464 O LEU A 3 -8.089 3.413 -0.241 1.00 0.00 O ATOM 465 CB LEU A 3 -6.597 6.423 -0.138 1.00 0.00 C ATOM 466 CG LEU A 3 -5.219 6.808 -0.684 1.00 0.00 C ATOM 467 CD1 LEU A 3 -5.352 7.514 -2.022 1.00 0.00 C ATOM 468 CD2 LEU A 3 -4.478 7.685 0.312 1.00 0.00 C ATOM 0 H LEU A 3 -8.302 7.321 -1.739 1.00 0.00 H new ATOM 0 HA LEU A 3 -6.763 4.933 -1.660 1.00 0.00 H new ATOM 0 HB2 LEU A 3 -7.154 7.336 0.071 1.00 0.00 H new ATOM 0 HB3 LEU A 3 -6.462 5.907 0.813 1.00 0.00 H new ATOM 0 HG LEU A 3 -4.642 5.896 -0.835 1.00 0.00 H new ATOM 0 HD11 LEU A 3 -4.362 7.779 -2.393 1.00 0.00 H new ATOM 0 HD12 LEU A 3 -5.842 6.852 -2.736 1.00 0.00 H new ATOM 0 HD13 LEU A 3 -5.948 8.418 -1.899 1.00 0.00 H new ATOM 0 HD21 LEU A 3 -3.501 7.949 -0.092 1.00 0.00 H new ATOM 0 HD22 LEU A 3 -5.052 8.593 0.495 1.00 0.00 H new ATOM 0 HD23 LEU A 3 -4.349 7.143 1.249 1.00 0.00 H new ATOM 480 N ALA A 4 -9.315 5.156 0.447 1.00 0.00 N ATOM 481 CA ALA A 4 -10.217 4.329 1.244 1.00 0.00 C ATOM 482 C ALA A 4 -10.886 3.300 0.348 1.00 0.00 C ATOM 483 O ALA A 4 -11.110 2.158 0.748 1.00 0.00 O ATOM 484 CB ALA A 4 -11.260 5.173 1.961 1.00 0.00 C ATOM 0 H ALA A 4 -9.522 6.155 0.467 1.00 0.00 H new ATOM 0 HA ALA A 4 -9.632 3.818 2.009 1.00 0.00 H new ATOM 0 HB1 ALA A 4 -11.914 4.525 2.544 1.00 0.00 H new ATOM 0 HB2 ALA A 4 -10.762 5.879 2.626 1.00 0.00 H new ATOM 0 HB3 ALA A 4 -11.852 5.720 1.227 1.00 0.00 H new ATOM 490 N GLY A 5 -11.176 3.715 -0.884 1.00 0.00 N ATOM 491 CA GLY A 5 -11.788 2.820 -1.845 1.00 0.00 C ATOM 492 C GLY A 5 -10.890 1.638 -2.160 1.00 0.00 C ATOM 493 O GLY A 5 -11.327 0.488 -2.098 1.00 0.00 O ATOM 0 H GLY A 5 -10.996 4.657 -1.231 1.00 0.00 H new ATOM 0 HA2 GLY A 5 -12.739 2.460 -1.453 1.00 0.00 H new ATOM 0 HA3 GLY A 5 -12.007 3.366 -2.763 1.00 0.00 H new ATOM 497 N LEU A 6 -9.625 1.915 -2.472 1.00 0.00 N ATOM 498 CA LEU A 6 -8.673 0.853 -2.769 1.00 0.00 C ATOM 499 C LEU A 6 -8.340 0.095 -1.491 1.00 0.00 C ATOM 500 O LEU A 6 -8.231 -1.129 -1.487 1.00 0.00 O ATOM 501 CB LEU A 6 -7.400 1.426 -3.398 1.00 0.00 C ATOM 502 CG LEU A 6 -6.385 0.381 -3.874 1.00 0.00 C ATOM 503 CD1 LEU A 6 -6.995 -0.509 -4.946 1.00 0.00 C ATOM 504 CD2 LEU A 6 -5.129 1.059 -4.398 1.00 0.00 C ATOM 0 H LEU A 6 -9.241 2.858 -2.525 1.00 0.00 H new ATOM 0 HA LEU A 6 -9.123 0.166 -3.486 1.00 0.00 H new ATOM 0 HB2 LEU A 6 -7.681 2.050 -4.246 1.00 0.00 H new ATOM 0 HB3 LEU A 6 -6.915 2.077 -2.671 1.00 0.00 H new ATOM 0 HG LEU A 6 -6.112 -0.244 -3.023 1.00 0.00 H new ATOM 0 HD11 LEU A 6 -6.259 -1.244 -5.271 1.00 0.00 H new ATOM 0 HD12 LEU A 6 -7.866 -1.023 -4.540 1.00 0.00 H new ATOM 0 HD13 LEU A 6 -7.298 0.101 -5.797 1.00 0.00 H new ATOM 0 HD21 LEU A 6 -4.419 0.302 -4.732 1.00 0.00 H new ATOM 0 HD22 LEU A 6 -5.388 1.708 -5.235 1.00 0.00 H new ATOM 0 HD23 LEU A 6 -4.678 1.654 -3.604 1.00 0.00 H new ATOM 516 N SER A 7 -8.199 0.845 -0.404 1.00 0.00 N ATOM 517 CA SER A 7 -7.894 0.295 0.905 1.00 0.00 C ATOM 518 C SER A 7 -8.928 -0.758 1.296 1.00 0.00 C ATOM 519 O SER A 7 -8.587 -1.781 1.892 1.00 0.00 O ATOM 520 CB SER A 7 -7.855 1.420 1.949 1.00 0.00 C ATOM 521 OG SER A 7 -7.458 0.931 3.221 1.00 0.00 O ATOM 0 H SER A 7 -8.295 1.860 -0.410 1.00 0.00 H new ATOM 0 HA SER A 7 -6.916 -0.184 0.866 1.00 0.00 H new ATOM 0 HB2 SER A 7 -7.163 2.197 1.624 1.00 0.00 H new ATOM 0 HB3 SER A 7 -8.839 1.882 2.026 1.00 0.00 H new ATOM 0 HG SER A 7 -7.441 1.670 3.865 1.00 0.00 H new ATOM 527 N SER A 8 -10.187 -0.507 0.943 1.00 0.00 N ATOM 528 CA SER A 8 -11.262 -1.437 1.241 1.00 0.00 C ATOM 529 C SER A 8 -10.983 -2.781 0.579 1.00 0.00 C ATOM 530 O SER A 8 -11.187 -3.831 1.181 1.00 0.00 O ATOM 531 CB SER A 8 -12.606 -0.881 0.757 1.00 0.00 C ATOM 532 OG SER A 8 -13.677 -1.766 1.071 1.00 0.00 O ATOM 0 H SER A 8 -10.483 0.335 0.450 1.00 0.00 H new ATOM 0 HA SER A 8 -11.315 -1.574 2.321 1.00 0.00 H new ATOM 0 HB2 SER A 8 -12.787 0.090 1.218 1.00 0.00 H new ATOM 0 HB3 SER A 8 -12.568 -0.720 -0.320 1.00 0.00 H new ATOM 0 HG SER A 8 -14.521 -1.384 0.752 1.00 0.00 H new ATOM 538 N SER A 9 -10.506 -2.740 -0.654 1.00 0.00 N ATOM 539 CA SER A 9 -10.186 -3.951 -1.393 1.00 0.00 C ATOM 540 C SER A 9 -8.873 -4.552 -0.900 1.00 0.00 C ATOM 541 O SER A 9 -8.777 -5.762 -0.719 1.00 0.00 O ATOM 542 CB SER A 9 -10.110 -3.640 -2.886 1.00 0.00 C ATOM 543 OG SER A 9 -11.303 -3.006 -3.319 1.00 0.00 O ATOM 0 H SER A 9 -10.331 -1.876 -1.167 1.00 0.00 H new ATOM 0 HA SER A 9 -10.974 -4.685 -1.226 1.00 0.00 H new ATOM 0 HB2 SER A 9 -9.254 -2.995 -3.087 1.00 0.00 H new ATOM 0 HB3 SER A 9 -9.955 -4.561 -3.449 1.00 0.00 H new ATOM 0 HG SER A 9 -11.240 -2.811 -4.277 1.00 0.00 H new ATOM 549 N CYS A 10 -7.877 -3.701 -0.679 1.00 0.00 N ATOM 550 CA CYS A 10 -6.567 -4.145 -0.206 1.00 0.00 C ATOM 551 C CYS A 10 -6.670 -4.850 1.143 1.00 0.00 C ATOM 552 O CYS A 10 -5.980 -5.835 1.391 1.00 0.00 O ATOM 553 CB CYS A 10 -5.601 -2.961 -0.096 1.00 0.00 C ATOM 554 SG CYS A 10 -5.228 -2.146 -1.681 1.00 0.00 S ATOM 0 H CYS A 10 -7.951 -2.694 -0.820 1.00 0.00 H new ATOM 0 HA CYS A 10 -6.182 -4.856 -0.937 1.00 0.00 H new ATOM 0 HB2 CYS A 10 -6.024 -2.224 0.587 1.00 0.00 H new ATOM 0 HB3 CYS A 10 -4.668 -3.309 0.348 1.00 0.00 H new ATOM 559 N CYS A 11 -7.514 -4.340 2.022 1.00 0.00 N ATOM 560 CA CYS A 11 -7.674 -4.934 3.340 1.00 0.00 C ATOM 561 C CYS A 11 -8.612 -6.136 3.288 1.00 0.00 C ATOM 562 O CYS A 11 -8.389 -7.140 3.964 1.00 0.00 O ATOM 563 CB CYS A 11 -8.191 -3.895 4.339 1.00 0.00 C ATOM 564 SG CYS A 11 -8.433 -4.544 6.023 1.00 0.00 S ATOM 0 H CYS A 11 -8.097 -3.521 1.850 1.00 0.00 H new ATOM 0 HA CYS A 11 -6.696 -5.281 3.674 1.00 0.00 H new ATOM 0 HB2 CYS A 11 -7.488 -3.063 4.379 1.00 0.00 H new ATOM 0 HB3 CYS A 11 -9.138 -3.495 3.975 1.00 0.00 H new ATOM 569 N LYS A 12 -9.662 -6.025 2.486 1.00 0.00 N ATOM 570 CA LYS A 12 -10.646 -7.094 2.346 1.00 0.00 C ATOM 571 C LYS A 12 -10.059 -8.307 1.646 1.00 0.00 C ATOM 572 O LYS A 12 -10.021 -9.404 2.196 1.00 0.00 O ATOM 573 CB LYS A 12 -11.831 -6.596 1.528 1.00 0.00 C ATOM 574 CG LYS A 12 -13.007 -7.552 1.484 1.00 0.00 C ATOM 575 CD LYS A 12 -14.039 -7.135 0.442 1.00 0.00 C ATOM 576 CE LYS A 12 -14.632 -5.762 0.720 1.00 0.00 C ATOM 577 NZ LYS A 12 -13.763 -4.644 0.241 1.00 0.00 N ATOM 0 H LYS A 12 -9.856 -5.200 1.918 1.00 0.00 H new ATOM 0 HA LYS A 12 -10.961 -7.384 3.349 1.00 0.00 H new ATOM 0 HB2 LYS A 12 -12.167 -5.644 1.940 1.00 0.00 H new ATOM 0 HB3 LYS A 12 -11.498 -6.402 0.509 1.00 0.00 H new ATOM 0 HG2 LYS A 12 -12.650 -8.557 1.259 1.00 0.00 H new ATOM 0 HG3 LYS A 12 -13.478 -7.593 2.466 1.00 0.00 H new ATOM 0 HD2 LYS A 12 -13.574 -7.132 -0.544 1.00 0.00 H new ATOM 0 HD3 LYS A 12 -14.840 -7.874 0.414 1.00 0.00 H new ATOM 0 HE2 LYS A 12 -15.607 -5.689 0.239 1.00 0.00 H new ATOM 0 HE3 LYS A 12 -14.797 -5.653 1.792 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 -14.340 -3.955 -0.282 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 -13.319 -4.175 1.057 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 -13.024 -5.023 -0.385 1.00 0.00 H new ATOM 591 N TRP A 13 -9.636 -8.093 0.413 1.00 0.00 N ATOM 592 CA TRP A 13 -9.080 -9.152 -0.400 1.00 0.00 C ATOM 593 C TRP A 13 -7.557 -9.077 -0.424 1.00 0.00 C ATOM 594 O TRP A 13 -6.867 -10.050 -0.119 1.00 0.00 O ATOM 595 CB TRP A 13 -9.629 -9.035 -1.825 1.00 0.00 C ATOM 596 CG TRP A 13 -11.131 -9.071 -1.916 1.00 0.00 C ATOM 597 CD1 TRP A 13 -11.972 -10.010 -1.391 1.00 0.00 C ATOM 598 CD2 TRP A 13 -11.968 -8.119 -2.584 1.00 0.00 C ATOM 599 NE1 TRP A 13 -13.273 -9.712 -1.710 1.00 0.00 N ATOM 600 CE2 TRP A 13 -13.298 -8.555 -2.441 1.00 0.00 C ATOM 601 CE3 TRP A 13 -11.721 -6.944 -3.296 1.00 0.00 C ATOM 602 CZ2 TRP A 13 -14.375 -7.858 -2.982 1.00 0.00 C ATOM 603 CZ3 TRP A 13 -12.790 -6.250 -3.830 1.00 0.00 C ATOM 604 CH2 TRP A 13 -14.103 -6.710 -3.671 1.00 0.00 C ATOM 0 H TRP A 13 -9.669 -7.184 -0.048 1.00 0.00 H new ATOM 0 HA TRP A 13 -9.366 -10.112 0.030 1.00 0.00 H new ATOM 0 HB2 TRP A 13 -9.273 -8.103 -2.264 1.00 0.00 H new ATOM 0 HB3 TRP A 13 -9.221 -9.847 -2.427 1.00 0.00 H new ATOM 0 HD1 TRP A 13 -11.659 -10.864 -0.809 1.00 0.00 H new ATOM 0 HE1 TRP A 13 -14.089 -10.263 -1.445 1.00 0.00 H new ATOM 0 HE3 TRP A 13 -10.711 -6.583 -3.427 1.00 0.00 H new ATOM 0 HZ2 TRP A 13 -15.388 -8.212 -2.861 1.00 0.00 H new ATOM 0 HZ3 TRP A 13 -12.610 -5.338 -4.379 1.00 0.00 H new ATOM 0 HH2 TRP A 13 -14.917 -6.146 -4.102 1.00 0.00 H new ATOM 615 N GLY A 14 -7.049 -7.915 -0.797 1.00 0.00 N ATOM 616 CA GLY A 14 -5.622 -7.701 -0.874 1.00 0.00 C ATOM 617 C GLY A 14 -5.252 -6.919 -2.114 1.00 0.00 C ATOM 618 O GLY A 14 -6.113 -6.638 -2.947 1.00 0.00 O ATOM 0 H GLY A 14 -7.611 -7.103 -1.052 1.00 0.00 H new ATOM 0 HA2 GLY A 14 -5.284 -7.164 0.012 1.00 0.00 H new ATOM 0 HA3 GLY A 14 -5.107 -8.662 -0.880 1.00 0.00 H new ATOM 622 N CYS A 15 -3.984 -6.561 -2.235 1.00 0.00 N ATOM 623 CA CYS A 15 -3.507 -5.798 -3.380 1.00 0.00 C ATOM 624 C CYS A 15 -2.061 -6.158 -3.702 1.00 0.00 C ATOM 625 O CYS A 15 -1.264 -6.463 -2.803 1.00 0.00 O ATOM 626 CB CYS A 15 -3.613 -4.292 -3.110 1.00 0.00 C ATOM 627 SG CYS A 15 -5.321 -3.652 -3.040 1.00 0.00 S ATOM 0 H CYS A 15 -3.262 -6.787 -1.551 1.00 0.00 H new ATOM 0 HA CYS A 15 -4.135 -6.050 -4.235 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -3.116 -4.070 -2.166 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -3.070 -3.757 -3.889 1.00 0.00 H new ATOM 632 N SER A 16 -1.731 -6.122 -4.986 1.00 0.00 N ATOM 633 CA SER A 16 -0.391 -6.428 -5.450 1.00 0.00 C ATOM 634 C SER A 16 0.426 -5.151 -5.527 1.00 0.00 C ATOM 635 O SER A 16 -0.117 -4.049 -5.390 1.00 0.00 O ATOM 636 CB SER A 16 -0.448 -7.113 -6.816 1.00 0.00 C ATOM 637 OG SER A 16 -1.487 -8.076 -6.850 1.00 0.00 O ATOM 0 H SER A 16 -2.385 -5.880 -5.731 1.00 0.00 H new ATOM 0 HA SER A 16 0.086 -7.110 -4.746 1.00 0.00 H new ATOM 0 HB2 SER A 16 -0.610 -6.368 -7.595 1.00 0.00 H new ATOM 0 HB3 SER A 16 0.507 -7.594 -7.028 1.00 0.00 H new ATOM 0 HG SER A 16 -2.345 -7.626 -6.996 1.00 0.00 H new ATOM 643 N LYS A 17 1.728 -5.293 -5.739 1.00 0.00 N ATOM 644 CA LYS A 17 2.610 -4.139 -5.825 1.00 0.00 C ATOM 645 C LYS A 17 2.133 -3.181 -6.892 1.00 0.00 C ATOM 646 O LYS A 17 2.238 -1.980 -6.732 1.00 0.00 O ATOM 647 CB LYS A 17 4.045 -4.553 -6.154 1.00 0.00 C ATOM 648 CG LYS A 17 5.039 -3.407 -6.005 1.00 0.00 C ATOM 649 CD LYS A 17 6.336 -3.663 -6.754 1.00 0.00 C ATOM 650 CE LYS A 17 7.353 -2.552 -6.506 1.00 0.00 C ATOM 651 NZ LYS A 17 6.852 -1.211 -6.932 1.00 0.00 N ATOM 0 H LYS A 17 2.194 -6.193 -5.854 1.00 0.00 H new ATOM 0 HA LYS A 17 2.591 -3.653 -4.850 1.00 0.00 H new ATOM 0 HB2 LYS A 17 4.341 -5.372 -5.499 1.00 0.00 H new ATOM 0 HB3 LYS A 17 4.084 -4.931 -7.175 1.00 0.00 H new ATOM 0 HG2 LYS A 17 4.586 -2.487 -6.373 1.00 0.00 H new ATOM 0 HG3 LYS A 17 5.257 -3.254 -4.948 1.00 0.00 H new ATOM 0 HD2 LYS A 17 6.756 -4.619 -6.441 1.00 0.00 H new ATOM 0 HD3 LYS A 17 6.132 -3.739 -7.822 1.00 0.00 H new ATOM 0 HE2 LYS A 17 7.603 -2.523 -5.445 1.00 0.00 H new ATOM 0 HE3 LYS A 17 8.273 -2.780 -7.044 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 7.292 -0.474 -6.345 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 7.096 -1.050 -7.930 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 5.819 -1.174 -6.818 1.00 0.00 H new ATOM 665 N SER A 18 1.621 -3.725 -7.974 1.00 0.00 N ATOM 666 CA SER A 18 1.132 -2.916 -9.083 1.00 0.00 C ATOM 667 C SER A 18 0.015 -1.966 -8.639 1.00 0.00 C ATOM 668 O SER A 18 0.084 -0.751 -8.871 1.00 0.00 O ATOM 669 CB SER A 18 0.646 -3.845 -10.193 1.00 0.00 C ATOM 670 OG SER A 18 0.405 -5.145 -9.676 1.00 0.00 O ATOM 0 H SER A 18 1.530 -4.731 -8.115 1.00 0.00 H new ATOM 0 HA SER A 18 1.947 -2.294 -9.454 1.00 0.00 H new ATOM 0 HB2 SER A 18 -0.267 -3.447 -10.636 1.00 0.00 H new ATOM 0 HB3 SER A 18 1.391 -3.894 -10.988 1.00 0.00 H new ATOM 0 HG SER A 18 -0.535 -5.222 -9.408 1.00 0.00 H new ATOM 676 N GLU A 19 -0.995 -2.526 -7.989 1.00 0.00 N ATOM 677 CA GLU A 19 -2.132 -1.760 -7.501 1.00 0.00 C ATOM 678 C GLU A 19 -1.677 -0.694 -6.523 1.00 0.00 C ATOM 679 O GLU A 19 -2.118 0.452 -6.582 1.00 0.00 O ATOM 680 CB GLU A 19 -3.149 -2.676 -6.809 1.00 0.00 C ATOM 681 CG GLU A 19 -3.774 -3.732 -7.710 1.00 0.00 C ATOM 682 CD GLU A 19 -2.938 -4.991 -7.803 1.00 0.00 C ATOM 683 OE1 GLU A 19 -1.853 -4.950 -8.417 1.00 0.00 O ATOM 684 OE2 GLU A 19 -3.344 -6.018 -7.224 1.00 0.00 O ATOM 0 H GLU A 19 -1.049 -3.524 -7.785 1.00 0.00 H new ATOM 0 HA GLU A 19 -2.605 -1.285 -8.361 1.00 0.00 H new ATOM 0 HB2 GLU A 19 -2.658 -3.176 -5.974 1.00 0.00 H new ATOM 0 HB3 GLU A 19 -3.944 -2.060 -6.389 1.00 0.00 H new ATOM 0 HG2 GLU A 19 -4.764 -3.986 -7.332 1.00 0.00 H new ATOM 0 HG3 GLU A 19 -3.910 -3.317 -8.709 1.00 0.00 H new ATOM 691 N ILE A 20 -0.799 -1.085 -5.616 1.00 0.00 N ATOM 692 CA ILE A 20 -0.294 -0.168 -4.608 1.00 0.00 C ATOM 693 C ILE A 20 0.639 0.885 -5.207 1.00 0.00 C ATOM 694 O ILE A 20 0.591 2.053 -4.826 1.00 0.00 O ATOM 695 CB ILE A 20 0.434 -0.939 -3.498 1.00 0.00 C ATOM 696 CG1 ILE A 20 -0.440 -2.092 -2.996 1.00 0.00 C ATOM 697 CG2 ILE A 20 0.776 -0.006 -2.352 1.00 0.00 C ATOM 698 CD1 ILE A 20 0.233 -2.958 -1.954 1.00 0.00 C ATOM 0 H ILE A 20 -0.421 -2.030 -5.556 1.00 0.00 H new ATOM 0 HA ILE A 20 -1.154 0.351 -4.185 1.00 0.00 H new ATOM 0 HB ILE A 20 1.358 -1.350 -3.904 1.00 0.00 H new ATOM 0 HG12 ILE A 20 -1.359 -1.683 -2.577 1.00 0.00 H new ATOM 0 HG13 ILE A 20 -0.726 -2.715 -3.844 1.00 0.00 H new ATOM 0 HG21 ILE A 20 1.292 -0.564 -1.570 1.00 0.00 H new ATOM 0 HG22 ILE A 20 1.422 0.794 -2.714 1.00 0.00 H new ATOM 0 HG23 ILE A 20 -0.140 0.423 -1.947 1.00 0.00 H new ATOM 0 HD11 ILE A 20 -0.447 -3.753 -1.647 1.00 0.00 H new ATOM 0 HD12 ILE A 20 1.138 -3.397 -2.375 1.00 0.00 H new ATOM 0 HD13 ILE A 20 0.494 -2.349 -1.088 1.00 0.00 H new ATOM 710 N SER A 21 1.481 0.476 -6.153 1.00 0.00 N ATOM 711 CA SER A 21 2.416 1.396 -6.798 1.00 0.00 C ATOM 712 C SER A 21 1.665 2.450 -7.602 1.00 0.00 C ATOM 713 O SER A 21 2.201 3.516 -7.897 1.00 0.00 O ATOM 714 CB SER A 21 3.399 0.652 -7.711 1.00 0.00 C ATOM 715 OG SER A 21 4.162 -0.301 -6.985 1.00 0.00 O ATOM 0 H SER A 21 1.536 -0.485 -6.490 1.00 0.00 H new ATOM 0 HA SER A 21 2.986 1.886 -6.008 1.00 0.00 H new ATOM 0 HB2 SER A 21 2.849 0.150 -8.507 1.00 0.00 H new ATOM 0 HB3 SER A 21 4.068 1.368 -8.188 1.00 0.00 H new ATOM 0 HG SER A 21 3.559 -0.930 -6.537 1.00 0.00 H new ATOM 721 N SER A 22 0.415 2.151 -7.944 1.00 0.00 N ATOM 722 CA SER A 22 -0.411 3.082 -8.699 1.00 0.00 C ATOM 723 C SER A 22 -0.757 4.311 -7.858 1.00 0.00 C ATOM 724 O SER A 22 -1.337 5.276 -8.353 1.00 0.00 O ATOM 725 CB SER A 22 -1.688 2.388 -9.181 1.00 0.00 C ATOM 726 OG SER A 22 -1.382 1.267 -9.996 1.00 0.00 O ATOM 0 H SER A 22 -0.046 1.272 -7.710 1.00 0.00 H new ATOM 0 HA SER A 22 0.157 3.415 -9.568 1.00 0.00 H new ATOM 0 HB2 SER A 22 -2.278 2.067 -8.322 1.00 0.00 H new ATOM 0 HB3 SER A 22 -2.300 3.094 -9.743 1.00 0.00 H new ATOM 0 HG SER A 22 -0.911 0.593 -9.462 1.00 0.00 H new ATOM 732 N LEU A 23 -0.389 4.265 -6.584 1.00 0.00 N ATOM 733 CA LEU A 23 -0.642 5.366 -5.668 1.00 0.00 C ATOM 734 C LEU A 23 0.640 6.145 -5.372 1.00 0.00 C ATOM 735 O LEU A 23 0.718 6.867 -4.377 1.00 0.00 O ATOM 736 CB LEU A 23 -1.231 4.839 -4.362 1.00 0.00 C ATOM 737 CG LEU A 23 -2.648 4.270 -4.461 1.00 0.00 C ATOM 738 CD1 LEU A 23 -3.123 3.797 -3.097 1.00 0.00 C ATOM 739 CD2 LEU A 23 -3.607 5.310 -5.027 1.00 0.00 C ATOM 0 H LEU A 23 0.089 3.470 -6.161 1.00 0.00 H new ATOM 0 HA LEU A 23 -1.354 6.040 -6.145 1.00 0.00 H new ATOM 0 HB2 LEU A 23 -0.572 4.062 -3.974 1.00 0.00 H new ATOM 0 HB3 LEU A 23 -1.233 5.648 -3.632 1.00 0.00 H new ATOM 0 HG LEU A 23 -2.630 3.417 -5.139 1.00 0.00 H new ATOM 0 HD11 LEU A 23 -4.132 3.395 -3.183 1.00 0.00 H new ATOM 0 HD12 LEU A 23 -2.453 3.021 -2.728 1.00 0.00 H new ATOM 0 HD13 LEU A 23 -3.125 4.636 -2.401 1.00 0.00 H new ATOM 0 HD21 LEU A 23 -4.609 4.885 -5.089 1.00 0.00 H new ATOM 0 HD22 LEU A 23 -3.623 6.183 -4.375 1.00 0.00 H new ATOM 0 HD23 LEU A 23 -3.276 5.606 -6.022 1.00 0.00 H new ATOM 751 N CYS A 24 1.633 6.001 -6.237 1.00 0.00 N ATOM 752 CA CYS A 24 2.900 6.704 -6.067 1.00 0.00 C ATOM 753 C CYS A 24 2.931 7.960 -6.930 1.00 0.00 C ATOM 754 O CYS A 24 2.142 8.028 -7.898 1.00 0.00 O ATOM 755 CB CYS A 24 4.082 5.802 -6.428 1.00 0.00 C ATOM 756 SG CYS A 24 4.218 4.292 -5.414 1.00 0.00 S ATOM 757 OXT CYS A 24 3.747 8.859 -6.640 1.00 0.00 O ATOM 0 H CYS A 24 1.588 5.405 -7.063 1.00 0.00 H new ATOM 0 HA CYS A 24 2.986 6.987 -5.018 1.00 0.00 H new ATOM 0 HB2 CYS A 24 3.997 5.514 -7.476 1.00 0.00 H new ATOM 0 HB3 CYS A 24 5.004 6.375 -6.329 1.00 0.00 H new TER 762 CYS A 24