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 16 SER OG : rot 112:sc= 1.02 USER MOD Set 1.2: A 18 THR OG1 : rot 180:sc= 0.0122 USER MOD Set 2.1: A 7 GLN : amide:sc= -0.866 K(o=-0.4,f=-1.3) USER MOD Set 2.2: A 8 THR OG1 : rot 17:sc= 0.47 USER MOD Single : A 12 THR OG1 : rot -170:sc=-0.000711 USER MOD Single : A 17 MET CE :methyl 136:sc= -0.205 (180deg=-0.873) USER MOD Single : A 21 SER OG : rot 54:sc= 0.602 USER MOD Single : B 1 ARG N :NH3+ 153:sc= -0.118 (180deg=-1.47) USER MOD Single : B 5 TYR OH : rot 180:sc= 0 USER MOD Single : B 21 THR OG1 : rot 72:sc= 0.633 USER MOD Single : B 25 SER OG : rot 180:sc= -0.146 USER MOD ----------------------------------------------------------------- ATOM 1 N ARG B 1 -0.181 -5.109 -7.280 1.00 0.00 N ATOM 2 CA ARG B 1 0.731 -5.838 -6.373 1.00 0.00 C ATOM 3 C ARG B 1 1.619 -6.797 -7.158 1.00 0.00 C ATOM 4 O ARG B 1 1.147 -7.522 -8.033 1.00 0.00 O ATOM 5 CB ARG B 1 -0.113 -6.592 -5.325 1.00 0.00 C ATOM 6 CG ARG B 1 -1.162 -7.533 -5.913 1.00 0.00 C ATOM 7 CD ARG B 1 -0.616 -8.944 -6.122 1.00 0.00 C ATOM 8 NE ARG B 1 -0.725 -9.775 -4.921 1.00 0.00 N ATOM 9 CZ ARG B 1 -1.869 -10.324 -4.495 1.00 0.00 C ATOM 10 NH1 ARG B 1 -2.992 -10.155 -5.177 1.00 0.00 N ATOM 11 NH2 ARG B 1 -1.894 -11.065 -3.398 1.00 0.00 N ATOM 0 H1 ARG B 1 -1.040 -4.834 -6.762 1.00 0.00 H new ATOM 0 H2 ARG B 1 0.294 -4.256 -7.639 1.00 0.00 H new ATOM 0 H3 ARG B 1 -0.440 -5.723 -8.079 1.00 0.00 H new ATOM 0 HA ARG B 1 1.388 -5.132 -5.866 1.00 0.00 H new ATOM 0 HB2 ARG B 1 0.556 -7.168 -4.685 1.00 0.00 H new ATOM 0 HB3 ARG B 1 -0.614 -5.863 -4.688 1.00 0.00 H new ATOM 0 HG2 ARG B 1 -2.025 -7.574 -5.248 1.00 0.00 H new ATOM 0 HG3 ARG B 1 -1.512 -7.135 -6.866 1.00 0.00 H new ATOM 0 HD2 ARG B 1 -1.157 -9.421 -6.939 1.00 0.00 H new ATOM 0 HD3 ARG B 1 0.430 -8.884 -6.424 1.00 0.00 H new ATOM 0 HE ARG B 1 0.121 -9.945 -4.377 1.00 0.00 H new ATOM 0 HH11 ARG B 1 -2.990 -9.603 -6.035 1.00 0.00 H new ATOM 0 HH12 ARG B 1 -3.859 -10.577 -4.845 1.00 0.00 H new ATOM 0 HH21 ARG B 1 -1.036 -11.222 -2.869 1.00 0.00 H new ATOM 0 HH22 ARG B 1 -2.771 -11.479 -3.082 1.00 0.00 H new ATOM 27 N ALA B 2 2.901 -6.799 -6.840 1.00 0.00 N ATOM 28 CA ALA B 2 3.852 -7.675 -7.498 1.00 0.00 C ATOM 29 C ALA B 2 4.140 -8.867 -6.601 1.00 0.00 C ATOM 30 O ALA B 2 4.273 -9.999 -7.065 1.00 0.00 O ATOM 31 CB ALA B 2 5.135 -6.925 -7.827 1.00 0.00 C ATOM 0 H ALA B 2 3.309 -6.198 -6.124 1.00 0.00 H new ATOM 0 HA ALA B 2 3.425 -8.029 -8.436 1.00 0.00 H new ATOM 0 HB1 ALA B 2 5.835 -7.600 -8.320 1.00 0.00 H new ATOM 0 HB2 ALA B 2 4.908 -6.090 -8.490 1.00 0.00 H new ATOM 0 HB3 ALA B 2 5.582 -6.547 -6.907 1.00 0.00 H new ATOM 37 N ALA B 3 4.223 -8.598 -5.304 1.00 0.00 N ATOM 38 CA ALA B 3 4.481 -9.633 -4.321 1.00 0.00 C ATOM 39 C ALA B 3 3.233 -10.485 -4.092 1.00 0.00 C ATOM 40 O ALA B 3 2.114 -9.966 -4.047 1.00 0.00 O ATOM 41 CB ALA B 3 4.953 -9.015 -3.014 1.00 0.00 C ATOM 0 H ALA B 3 4.114 -7.663 -4.910 1.00 0.00 H new ATOM 0 HA ALA B 3 5.270 -10.281 -4.703 1.00 0.00 H new ATOM 0 HB1 ALA B 3 5.143 -9.804 -2.286 1.00 0.00 H new ATOM 0 HB2 ALA B 3 5.871 -8.453 -3.188 1.00 0.00 H new ATOM 0 HB3 ALA B 3 4.184 -8.344 -2.630 1.00 0.00 H new ATOM 47 N PRO B 4 3.410 -11.811 -3.953 1.00 0.00 N ATOM 48 CA PRO B 4 2.296 -12.739 -3.734 1.00 0.00 C ATOM 49 C PRO B 4 1.537 -12.423 -2.452 1.00 0.00 C ATOM 50 O PRO B 4 0.313 -12.319 -2.450 1.00 0.00 O ATOM 51 CB PRO B 4 2.977 -14.109 -3.628 1.00 0.00 C ATOM 52 CG PRO B 4 4.309 -13.933 -4.272 1.00 0.00 C ATOM 53 CD PRO B 4 4.704 -12.507 -4.013 1.00 0.00 C ATOM 0 HA PRO B 4 1.556 -12.683 -4.533 1.00 0.00 H new ATOM 0 HB2 PRO B 4 3.080 -14.418 -2.588 1.00 0.00 H new ATOM 0 HB3 PRO B 4 2.394 -14.879 -4.133 1.00 0.00 H new ATOM 0 HG2 PRO B 4 5.040 -14.624 -3.852 1.00 0.00 H new ATOM 0 HG3 PRO B 4 4.256 -14.136 -5.342 1.00 0.00 H new ATOM 0 HD2 PRO B 4 5.261 -12.405 -3.081 1.00 0.00 H new ATOM 0 HD3 PRO B 4 5.338 -12.113 -4.808 1.00 0.00 H new ATOM 61 N TYR B 5 2.272 -12.254 -1.366 1.00 0.00 N ATOM 62 CA TYR B 5 1.669 -11.930 -0.082 1.00 0.00 C ATOM 63 C TYR B 5 1.341 -10.442 -0.024 1.00 0.00 C ATOM 64 O TYR B 5 2.093 -9.617 -0.541 1.00 0.00 O ATOM 65 CB TYR B 5 2.601 -12.335 1.072 1.00 0.00 C ATOM 66 CG TYR B 5 3.910 -11.575 1.127 1.00 0.00 C ATOM 67 CD1 TYR B 5 4.012 -10.375 1.825 1.00 0.00 C ATOM 68 CD2 TYR B 5 5.046 -12.061 0.494 1.00 0.00 C ATOM 69 CE1 TYR B 5 5.205 -9.684 1.886 1.00 0.00 C ATOM 70 CE2 TYR B 5 6.245 -11.375 0.550 1.00 0.00 C ATOM 71 CZ TYR B 5 6.318 -10.187 1.247 1.00 0.00 C ATOM 72 OH TYR B 5 7.510 -9.501 1.304 1.00 0.00 O ATOM 0 H TYR B 5 3.289 -12.336 -1.347 1.00 0.00 H new ATOM 0 HA TYR B 5 0.742 -12.494 0.026 1.00 0.00 H new ATOM 0 HB2 TYR B 5 2.073 -12.190 2.015 1.00 0.00 H new ATOM 0 HB3 TYR B 5 2.818 -13.400 0.988 1.00 0.00 H new ATOM 0 HD1 TYR B 5 3.142 -9.978 2.328 1.00 0.00 H new ATOM 0 HD2 TYR B 5 4.992 -12.991 -0.052 1.00 0.00 H new ATOM 0 HE1 TYR B 5 5.266 -8.754 2.432 1.00 0.00 H new ATOM 0 HE2 TYR B 5 7.119 -11.767 0.051 1.00 0.00 H new ATOM 0 HH TYR B 5 8.194 -9.992 0.803 1.00 0.00 H new ATOM 82 N GLY B 6 0.219 -10.105 0.586 1.00 0.00 N ATOM 83 CA GLY B 6 -0.176 -8.717 0.679 1.00 0.00 C ATOM 84 C GLY B 6 -1.334 -8.512 1.626 1.00 0.00 C ATOM 85 O GLY B 6 -2.266 -9.312 1.659 1.00 0.00 O ATOM 0 H GLY B 6 -0.426 -10.766 1.019 1.00 0.00 H new ATOM 0 HA2 GLY B 6 0.674 -8.122 1.014 1.00 0.00 H new ATOM 0 HA3 GLY B 6 -0.450 -8.353 -0.311 1.00 0.00 H new ATOM 89 N VAL B 7 -1.275 -7.437 2.394 1.00 0.00 N ATOM 90 CA VAL B 7 -2.328 -7.116 3.343 1.00 0.00 C ATOM 91 C VAL B 7 -3.362 -6.206 2.691 1.00 0.00 C ATOM 92 O VAL B 7 -3.016 -5.345 1.876 1.00 0.00 O ATOM 93 CB VAL B 7 -1.752 -6.455 4.620 1.00 0.00 C ATOM 94 CG1 VAL B 7 -0.928 -5.223 4.277 1.00 0.00 C ATOM 95 CG2 VAL B 7 -2.859 -6.104 5.607 1.00 0.00 C ATOM 0 H VAL B 7 -0.505 -6.769 2.378 1.00 0.00 H new ATOM 0 HA VAL B 7 -2.812 -8.046 3.640 1.00 0.00 H new ATOM 0 HB VAL B 7 -1.093 -7.181 5.096 1.00 0.00 H new ATOM 0 HG11 VAL B 7 -0.537 -4.780 5.193 1.00 0.00 H new ATOM 0 HG12 VAL B 7 -0.099 -5.508 3.629 1.00 0.00 H new ATOM 0 HG13 VAL B 7 -1.557 -4.496 3.763 1.00 0.00 H new ATOM 0 HG21 VAL B 7 -2.424 -5.642 6.493 1.00 0.00 H new ATOM 0 HG22 VAL B 7 -3.556 -5.408 5.140 1.00 0.00 H new ATOM 0 HG23 VAL B 7 -3.391 -7.011 5.895 1.00 0.00 H new ATOM 105 N ARG B 8 -4.625 -6.403 3.036 1.00 0.00 N ATOM 106 CA ARG B 8 -5.693 -5.590 2.474 1.00 0.00 C ATOM 107 C ARG B 8 -5.670 -4.195 3.078 1.00 0.00 C ATOM 108 O ARG B 8 -5.753 -4.028 4.296 1.00 0.00 O ATOM 109 CB ARG B 8 -7.058 -6.257 2.670 1.00 0.00 C ATOM 110 CG ARG B 8 -7.284 -7.410 1.709 1.00 0.00 C ATOM 111 CD ARG B 8 -8.694 -7.976 1.789 1.00 0.00 C ATOM 112 NE ARG B 8 -8.969 -8.897 0.678 1.00 0.00 N ATOM 113 CZ ARG B 8 -8.384 -10.091 0.519 1.00 0.00 C ATOM 114 NH1 ARG B 8 -7.573 -10.578 1.453 1.00 0.00 N ATOM 115 NH2 ARG B 8 -8.613 -10.799 -0.578 1.00 0.00 N ATOM 0 H ARG B 8 -4.935 -7.114 3.698 1.00 0.00 H new ATOM 0 HA ARG B 8 -5.526 -5.500 1.401 1.00 0.00 H new ATOM 0 HB2 ARG B 8 -7.137 -6.621 3.694 1.00 0.00 H new ATOM 0 HB3 ARG B 8 -7.845 -5.515 2.534 1.00 0.00 H new ATOM 0 HG2 ARG B 8 -7.090 -7.072 0.691 1.00 0.00 H new ATOM 0 HG3 ARG B 8 -6.567 -8.202 1.924 1.00 0.00 H new ATOM 0 HD2 ARG B 8 -8.824 -8.499 2.737 1.00 0.00 H new ATOM 0 HD3 ARG B 8 -9.416 -7.160 1.773 1.00 0.00 H new ATOM 0 HE ARG B 8 -9.653 -8.607 -0.021 1.00 0.00 H new ATOM 0 HH11 ARG B 8 -7.391 -10.041 2.301 1.00 0.00 H new ATOM 0 HH12 ARG B 8 -7.133 -11.489 1.322 1.00 0.00 H new ATOM 0 HH21 ARG B 8 -9.234 -10.434 -1.300 1.00 0.00 H new ATOM 0 HH22 ARG B 8 -8.168 -11.709 -0.700 1.00 0.00 H new ATOM 129 N LEU B 9 -5.534 -3.204 2.214 1.00 0.00 N ATOM 130 CA LEU B 9 -5.471 -1.813 2.632 1.00 0.00 C ATOM 131 C LEU B 9 -6.525 -1.005 1.894 1.00 0.00 C ATOM 132 O LEU B 9 -6.685 -1.154 0.684 1.00 0.00 O ATOM 133 CB LEU B 9 -4.081 -1.249 2.326 1.00 0.00 C ATOM 134 CG LEU B 9 -2.909 -2.079 2.853 1.00 0.00 C ATOM 135 CD1 LEU B 9 -1.604 -1.597 2.244 1.00 0.00 C ATOM 136 CD2 LEU B 9 -2.845 -2.014 4.370 1.00 0.00 C ATOM 0 H LEU B 9 -5.464 -3.340 1.205 1.00 0.00 H new ATOM 0 HA LEU B 9 -5.659 -1.751 3.704 1.00 0.00 H new ATOM 0 HB2 LEU B 9 -3.977 -1.149 1.246 1.00 0.00 H new ATOM 0 HB3 LEU B 9 -4.013 -0.246 2.747 1.00 0.00 H new ATOM 0 HG LEU B 9 -3.065 -3.118 2.562 1.00 0.00 H new ATOM 0 HD11 LEU B 9 -0.779 -2.197 2.629 1.00 0.00 H new ATOM 0 HD12 LEU B 9 -1.650 -1.696 1.160 1.00 0.00 H new ATOM 0 HD13 LEU B 9 -1.445 -0.551 2.506 1.00 0.00 H new ATOM 0 HD21 LEU B 9 -2.005 -2.611 4.725 1.00 0.00 H new ATOM 0 HD22 LEU B 9 -2.713 -0.979 4.685 1.00 0.00 H new ATOM 0 HD23 LEU B 9 -3.771 -2.406 4.790 1.00 0.00 H new ATOM 148 N CYS B 10 -7.252 -0.161 2.615 1.00 0.00 N ATOM 149 CA CYS B 10 -8.301 0.645 2.001 1.00 0.00 C ATOM 150 C CYS B 10 -8.329 2.062 2.564 1.00 0.00 C ATOM 151 O CYS B 10 -8.044 2.285 3.740 1.00 0.00 O ATOM 152 CB CYS B 10 -9.667 -0.013 2.213 1.00 0.00 C ATOM 153 SG CYS B 10 -9.830 -1.661 1.457 1.00 0.00 S ATOM 0 H CYS B 10 -7.137 -0.017 3.618 1.00 0.00 H new ATOM 0 HA CYS B 10 -8.081 0.706 0.935 1.00 0.00 H new ATOM 0 HB2 CYS B 10 -9.855 -0.097 3.283 1.00 0.00 H new ATOM 0 HB3 CYS B 10 -10.439 0.639 1.804 1.00 0.00 H new ATOM 158 N GLY B 11 -8.690 3.012 1.706 1.00 0.00 N ATOM 159 CA GLY B 11 -8.786 4.403 2.107 1.00 0.00 C ATOM 160 C GLY B 11 -7.518 4.954 2.727 1.00 0.00 C ATOM 161 O GLY B 11 -6.430 4.835 2.161 1.00 0.00 O ATOM 0 H GLY B 11 -8.920 2.838 0.728 1.00 0.00 H new ATOM 0 HA2 GLY B 11 -9.043 5.005 1.235 1.00 0.00 H new ATOM 0 HA3 GLY B 11 -9.603 4.509 2.820 1.00 0.00 H new ATOM 165 N ARG B 12 -7.673 5.567 3.894 1.00 0.00 N ATOM 166 CA ARG B 12 -6.556 6.164 4.613 1.00 0.00 C ATOM 167 C ARG B 12 -5.559 5.106 5.056 1.00 0.00 C ATOM 168 O ARG B 12 -4.360 5.373 5.124 1.00 0.00 O ATOM 169 CB ARG B 12 -7.033 6.913 5.861 1.00 0.00 C ATOM 170 CG ARG B 12 -8.483 7.366 5.830 1.00 0.00 C ATOM 171 CD ARG B 12 -8.997 7.569 7.246 1.00 0.00 C ATOM 172 NE ARG B 12 -8.742 6.387 8.064 1.00 0.00 N ATOM 173 CZ ARG B 12 -8.926 6.303 9.378 1.00 0.00 C ATOM 174 NH1 ARG B 12 -9.427 7.332 10.056 1.00 0.00 N ATOM 175 NH2 ARG B 12 -8.606 5.178 10.010 1.00 0.00 N ATOM 0 H ARG B 12 -8.572 5.664 4.366 1.00 0.00 H new ATOM 0 HA ARG B 12 -6.080 6.860 3.922 1.00 0.00 H new ATOM 0 HB2 ARG B 12 -6.889 6.269 6.729 1.00 0.00 H new ATOM 0 HB3 ARG B 12 -6.399 7.788 6.004 1.00 0.00 H new ATOM 0 HG2 ARG B 12 -8.570 8.295 5.267 1.00 0.00 H new ATOM 0 HG3 ARG B 12 -9.093 6.623 5.316 1.00 0.00 H new ATOM 0 HD2 ARG B 12 -8.513 8.437 7.693 1.00 0.00 H new ATOM 0 HD3 ARG B 12 -10.067 7.777 7.223 1.00 0.00 H new ATOM 0 HE ARG B 12 -8.393 5.555 7.587 1.00 0.00 H new ATOM 0 HH11 ARG B 12 -9.673 8.193 9.568 1.00 0.00 H new ATOM 0 HH12 ARG B 12 -9.565 7.260 11.064 1.00 0.00 H new ATOM 0 HH21 ARG B 12 -8.223 4.390 9.487 1.00 0.00 H new ATOM 0 HH22 ARG B 12 -8.743 5.103 11.018 1.00 0.00 H new ATOM 189 N GLU B 13 -6.060 3.919 5.393 1.00 0.00 N ATOM 190 CA GLU B 13 -5.210 2.837 5.875 1.00 0.00 C ATOM 191 C GLU B 13 -4.217 2.469 4.787 1.00 0.00 C ATOM 192 O GLU B 13 -3.031 2.255 5.044 1.00 0.00 O ATOM 193 CB GLU B 13 -6.027 1.592 6.265 1.00 0.00 C ATOM 194 CG GLU B 13 -7.465 1.855 6.729 1.00 0.00 C ATOM 195 CD GLU B 13 -7.637 3.087 7.599 1.00 0.00 C ATOM 196 OE1 GLU B 13 -7.184 3.094 8.758 1.00 0.00 O ATOM 197 OE2 GLU B 13 -8.231 4.068 7.102 1.00 0.00 O ATOM 0 H GLU B 13 -7.051 3.684 5.340 1.00 0.00 H new ATOM 0 HA GLU B 13 -4.692 3.185 6.769 1.00 0.00 H new ATOM 0 HB2 GLU B 13 -6.059 0.919 5.408 1.00 0.00 H new ATOM 0 HB3 GLU B 13 -5.498 1.069 7.062 1.00 0.00 H new ATOM 0 HG2 GLU B 13 -8.103 1.956 5.851 1.00 0.00 H new ATOM 0 HG3 GLU B 13 -7.819 0.985 7.282 1.00 0.00 H new ATOM 204 N PHE B 14 -4.724 2.437 3.563 1.00 0.00 N ATOM 205 CA PHE B 14 -3.922 2.134 2.389 1.00 0.00 C ATOM 206 C PHE B 14 -2.796 3.151 2.244 1.00 0.00 C ATOM 207 O PHE B 14 -1.625 2.789 2.147 1.00 0.00 O ATOM 208 CB PHE B 14 -4.830 2.143 1.151 1.00 0.00 C ATOM 209 CG PHE B 14 -4.117 2.372 -0.155 1.00 0.00 C ATOM 210 CD1 PHE B 14 -3.105 1.526 -0.582 1.00 0.00 C ATOM 211 CD2 PHE B 14 -4.465 3.451 -0.951 1.00 0.00 C ATOM 212 CE1 PHE B 14 -2.455 1.756 -1.779 1.00 0.00 C ATOM 213 CE2 PHE B 14 -3.820 3.684 -2.147 1.00 0.00 C ATOM 214 CZ PHE B 14 -2.815 2.838 -2.563 1.00 0.00 C ATOM 0 H PHE B 14 -5.706 2.621 3.357 1.00 0.00 H new ATOM 0 HA PHE B 14 -3.470 1.148 2.494 1.00 0.00 H new ATOM 0 HB2 PHE B 14 -5.358 1.191 1.098 1.00 0.00 H new ATOM 0 HB3 PHE B 14 -5.585 2.919 1.277 1.00 0.00 H new ATOM 0 HD1 PHE B 14 -2.822 0.680 0.027 1.00 0.00 H new ATOM 0 HD2 PHE B 14 -5.252 4.118 -0.631 1.00 0.00 H new ATOM 0 HE1 PHE B 14 -1.667 1.092 -2.103 1.00 0.00 H new ATOM 0 HE2 PHE B 14 -4.102 4.529 -2.757 1.00 0.00 H new ATOM 0 HZ PHE B 14 -2.309 3.019 -3.500 1.00 0.00 H new ATOM 224 N ILE B 15 -3.166 4.422 2.240 1.00 0.00 N ATOM 225 CA ILE B 15 -2.203 5.505 2.107 1.00 0.00 C ATOM 226 C ILE B 15 -1.221 5.526 3.278 1.00 0.00 C ATOM 227 O ILE B 15 -0.021 5.729 3.089 1.00 0.00 O ATOM 228 CB ILE B 15 -2.927 6.863 1.999 1.00 0.00 C ATOM 229 CG1 ILE B 15 -3.922 6.820 0.836 1.00 0.00 C ATOM 230 CG2 ILE B 15 -1.924 7.996 1.809 1.00 0.00 C ATOM 231 CD1 ILE B 15 -4.815 8.036 0.743 1.00 0.00 C ATOM 0 H ILE B 15 -4.134 4.731 2.328 1.00 0.00 H new ATOM 0 HA ILE B 15 -1.636 5.331 1.193 1.00 0.00 H new ATOM 0 HB ILE B 15 -3.470 7.051 2.925 1.00 0.00 H new ATOM 0 HG12 ILE B 15 -3.369 6.716 -0.098 1.00 0.00 H new ATOM 0 HG13 ILE B 15 -4.545 5.932 0.938 1.00 0.00 H new ATOM 0 HG21 ILE B 15 -2.456 8.944 1.735 1.00 0.00 H new ATOM 0 HG22 ILE B 15 -1.244 8.027 2.660 1.00 0.00 H new ATOM 0 HG23 ILE B 15 -1.354 7.828 0.895 1.00 0.00 H new ATOM 0 HD11 ILE B 15 -5.490 7.928 -0.106 1.00 0.00 H new ATOM 0 HD12 ILE B 15 -5.397 8.131 1.660 1.00 0.00 H new ATOM 0 HD13 ILE B 15 -4.203 8.928 0.608 1.00 0.00 H new ATOM 243 N ARG B 16 -1.731 5.302 4.483 1.00 0.00 N ATOM 244 CA ARG B 16 -0.897 5.289 5.678 1.00 0.00 C ATOM 245 C ARG B 16 0.159 4.202 5.579 1.00 0.00 C ATOM 246 O ARG B 16 1.324 4.430 5.886 1.00 0.00 O ATOM 247 CB ARG B 16 -1.756 5.088 6.926 1.00 0.00 C ATOM 248 CG ARG B 16 -0.996 5.203 8.245 1.00 0.00 C ATOM 249 CD ARG B 16 0.060 6.306 8.214 1.00 0.00 C ATOM 250 NE ARG B 16 -0.477 7.598 7.786 1.00 0.00 N ATOM 251 CZ ARG B 16 0.284 8.669 7.537 1.00 0.00 C ATOM 252 NH1 ARG B 16 1.599 8.614 7.716 1.00 0.00 N ATOM 253 NH2 ARG B 16 -0.266 9.798 7.116 1.00 0.00 N ATOM 0 H ARG B 16 -2.720 5.127 4.658 1.00 0.00 H new ATOM 0 HA ARG B 16 -0.393 6.252 5.757 1.00 0.00 H new ATOM 0 HB2 ARG B 16 -2.560 5.823 6.920 1.00 0.00 H new ATOM 0 HB3 ARG B 16 -2.223 4.104 6.875 1.00 0.00 H new ATOM 0 HG2 ARG B 16 -1.702 5.402 9.052 1.00 0.00 H new ATOM 0 HG3 ARG B 16 -0.516 4.250 8.469 1.00 0.00 H new ATOM 0 HD2 ARG B 16 0.497 6.411 9.207 1.00 0.00 H new ATOM 0 HD3 ARG B 16 0.865 6.012 7.541 1.00 0.00 H new ATOM 0 HE ARG B 16 -1.487 7.687 7.671 1.00 0.00 H new ATOM 0 HH11 ARG B 16 2.033 7.752 8.045 1.00 0.00 H new ATOM 0 HH12 ARG B 16 2.175 9.434 7.524 1.00 0.00 H new ATOM 0 HH21 ARG B 16 -1.275 9.854 6.980 1.00 0.00 H new ATOM 0 HH22 ARG B 16 0.320 10.612 6.928 1.00 0.00 H new ATOM 267 N ALA B 17 -0.259 3.027 5.140 1.00 0.00 N ATOM 268 CA ALA B 17 0.650 1.897 4.985 1.00 0.00 C ATOM 269 C ALA B 17 1.745 2.216 3.967 1.00 0.00 C ATOM 270 O ALA B 17 2.902 1.823 4.139 1.00 0.00 O ATOM 271 CB ALA B 17 -0.116 0.652 4.575 1.00 0.00 C ATOM 0 H ALA B 17 -1.226 2.827 4.883 1.00 0.00 H new ATOM 0 HA ALA B 17 1.127 1.708 5.947 1.00 0.00 H new ATOM 0 HB1 ALA B 17 0.577 -0.182 4.464 1.00 0.00 H new ATOM 0 HB2 ALA B 17 -0.854 0.411 5.340 1.00 0.00 H new ATOM 0 HB3 ALA B 17 -0.622 0.832 3.627 1.00 0.00 H new ATOM 277 N VAL B 18 1.381 2.954 2.922 1.00 0.00 N ATOM 278 CA VAL B 18 2.336 3.348 1.897 1.00 0.00 C ATOM 279 C VAL B 18 3.350 4.297 2.500 1.00 0.00 C ATOM 280 O VAL B 18 4.555 4.160 2.293 1.00 0.00 O ATOM 281 CB VAL B 18 1.647 4.043 0.699 1.00 0.00 C ATOM 282 CG1 VAL B 18 2.674 4.491 -0.327 1.00 0.00 C ATOM 283 CG2 VAL B 18 0.618 3.130 0.056 1.00 0.00 C ATOM 0 H VAL B 18 0.431 3.290 2.765 1.00 0.00 H new ATOM 0 HA VAL B 18 2.821 2.444 1.529 1.00 0.00 H new ATOM 0 HB VAL B 18 1.129 4.924 1.077 1.00 0.00 H new ATOM 0 HG11 VAL B 18 2.167 4.977 -1.161 1.00 0.00 H new ATOM 0 HG12 VAL B 18 3.368 5.193 0.135 1.00 0.00 H new ATOM 0 HG13 VAL B 18 3.225 3.624 -0.693 1.00 0.00 H new ATOM 0 HG21 VAL B 18 0.149 3.644 -0.783 1.00 0.00 H new ATOM 0 HG22 VAL B 18 1.108 2.224 -0.301 1.00 0.00 H new ATOM 0 HG23 VAL B 18 -0.143 2.865 0.790 1.00 0.00 H new ATOM 293 N ILE B 19 2.850 5.253 3.266 1.00 0.00 N ATOM 294 CA ILE B 19 3.719 6.220 3.916 1.00 0.00 C ATOM 295 C ILE B 19 4.562 5.533 4.977 1.00 0.00 C ATOM 296 O ILE B 19 5.720 5.887 5.182 1.00 0.00 O ATOM 297 CB ILE B 19 2.954 7.395 4.544 1.00 0.00 C ATOM 298 CG1 ILE B 19 2.067 8.095 3.510 1.00 0.00 C ATOM 299 CG2 ILE B 19 3.937 8.386 5.138 1.00 0.00 C ATOM 300 CD1 ILE B 19 2.701 8.227 2.142 1.00 0.00 C ATOM 0 H ILE B 19 1.855 5.380 3.452 1.00 0.00 H new ATOM 0 HA ILE B 19 4.358 6.636 3.137 1.00 0.00 H new ATOM 0 HB ILE B 19 2.310 7.002 5.331 1.00 0.00 H new ATOM 0 HG12 ILE B 19 1.133 7.542 3.414 1.00 0.00 H new ATOM 0 HG13 ILE B 19 1.812 9.089 3.878 1.00 0.00 H new ATOM 0 HG21 ILE B 19 3.391 9.218 5.583 1.00 0.00 H new ATOM 0 HG22 ILE B 19 4.533 7.892 5.905 1.00 0.00 H new ATOM 0 HG23 ILE B 19 4.594 8.761 4.354 1.00 0.00 H new ATOM 0 HD11 ILE B 19 2.010 8.733 1.468 1.00 0.00 H new ATOM 0 HD12 ILE B 19 3.620 8.807 2.222 1.00 0.00 H new ATOM 0 HD13 ILE B 19 2.930 7.236 1.750 1.00 0.00 H new ATOM 312 N PHE B 20 3.980 4.533 5.627 1.00 0.00 N ATOM 313 CA PHE B 20 4.684 3.761 6.643 1.00 0.00 C ATOM 314 C PHE B 20 5.926 3.150 6.021 1.00 0.00 C ATOM 315 O PHE B 20 7.020 3.221 6.576 1.00 0.00 O ATOM 316 CB PHE B 20 3.781 2.657 7.195 1.00 0.00 C ATOM 317 CG PHE B 20 3.355 2.875 8.614 1.00 0.00 C ATOM 318 CD1 PHE B 20 2.916 4.118 9.039 1.00 0.00 C ATOM 319 CD2 PHE B 20 3.396 1.834 9.524 1.00 0.00 C ATOM 320 CE1 PHE B 20 2.523 4.318 10.347 1.00 0.00 C ATOM 321 CE2 PHE B 20 3.006 2.025 10.833 1.00 0.00 C ATOM 322 CZ PHE B 20 2.567 3.269 11.248 1.00 0.00 C ATOM 0 H PHE B 20 3.017 4.237 5.467 1.00 0.00 H new ATOM 0 HA PHE B 20 4.965 4.417 7.466 1.00 0.00 H new ATOM 0 HB2 PHE B 20 2.893 2.579 6.567 1.00 0.00 H new ATOM 0 HB3 PHE B 20 4.305 1.704 7.126 1.00 0.00 H new ATOM 0 HD1 PHE B 20 2.881 4.940 8.339 1.00 0.00 H new ATOM 0 HD2 PHE B 20 3.737 0.860 9.206 1.00 0.00 H new ATOM 0 HE1 PHE B 20 2.182 5.292 10.666 1.00 0.00 H new ATOM 0 HE2 PHE B 20 3.043 1.204 11.533 1.00 0.00 H new ATOM 0 HZ PHE B 20 2.260 3.421 12.272 1.00 0.00 H new ATOM 332 N THR B 21 5.738 2.591 4.835 1.00 0.00 N ATOM 333 CA THR B 21 6.822 1.997 4.077 1.00 0.00 C ATOM 334 C THR B 21 7.790 3.094 3.631 1.00 0.00 C ATOM 335 O THR B 21 9.004 2.902 3.585 1.00 0.00 O ATOM 336 CB THR B 21 6.269 1.247 2.850 1.00 0.00 C ATOM 337 OG1 THR B 21 5.267 0.305 3.268 1.00 0.00 O ATOM 338 CG2 THR B 21 7.378 0.520 2.109 1.00 0.00 C ATOM 0 H THR B 21 4.830 2.538 4.374 1.00 0.00 H new ATOM 0 HA THR B 21 7.351 1.282 4.708 1.00 0.00 H new ATOM 0 HB THR B 21 5.826 1.978 2.173 1.00 0.00 H new ATOM 0 HG1 THR B 21 4.456 0.787 3.535 1.00 0.00 H new ATOM 0 HG21 THR B 21 6.960 -0.001 1.248 1.00 0.00 H new ATOM 0 HG22 THR B 21 8.123 1.240 1.771 1.00 0.00 H new ATOM 0 HG23 THR B 21 7.849 -0.202 2.776 1.00 0.00 H new ATOM 346 N CYS B 22 7.220 4.252 3.318 1.00 0.00 N ATOM 347 CA CYS B 22 7.979 5.417 2.884 1.00 0.00 C ATOM 348 C CYS B 22 8.885 5.924 4.005 1.00 0.00 C ATOM 349 O CYS B 22 9.946 6.503 3.752 1.00 0.00 O ATOM 350 CB CYS B 22 7.018 6.533 2.463 1.00 0.00 C ATOM 351 SG CYS B 22 7.761 7.793 1.379 1.00 0.00 S ATOM 0 H CYS B 22 6.213 4.409 3.359 1.00 0.00 H new ATOM 0 HA CYS B 22 8.600 5.125 2.037 1.00 0.00 H new ATOM 0 HB2 CYS B 22 6.165 6.088 1.951 1.00 0.00 H new ATOM 0 HB3 CYS B 22 6.633 7.022 3.358 1.00 0.00 H new ATOM 356 N GLY B 23 8.451 5.724 5.243 1.00 0.00 N ATOM 357 CA GLY B 23 9.220 6.173 6.382 1.00 0.00 C ATOM 358 C GLY B 23 8.345 6.481 7.581 1.00 0.00 C ATOM 359 O GLY B 23 8.759 6.291 8.720 1.00 0.00 O ATOM 0 H GLY B 23 7.575 5.256 5.477 1.00 0.00 H new ATOM 0 HA2 GLY B 23 9.946 5.406 6.652 1.00 0.00 H new ATOM 0 HA3 GLY B 23 9.784 7.064 6.108 1.00 0.00 H new ATOM 363 N GLY B 24 7.132 6.967 7.319 1.00 0.00 N ATOM 364 CA GLY B 24 6.216 7.305 8.394 1.00 0.00 C ATOM 365 C GLY B 24 6.744 8.444 9.240 1.00 0.00 C ATOM 366 O GLY B 24 6.858 8.327 10.457 1.00 0.00 O ATOM 0 H GLY B 24 6.769 7.132 6.380 1.00 0.00 H new ATOM 0 HA2 GLY B 24 5.248 7.581 7.975 1.00 0.00 H new ATOM 0 HA3 GLY B 24 6.053 6.430 9.023 1.00 0.00 H new ATOM 370 N SER B 25 7.096 9.543 8.584 1.00 0.00 N ATOM 371 CA SER B 25 7.647 10.703 9.276 1.00 0.00 C ATOM 372 C SER B 25 7.379 11.985 8.500 1.00 0.00 C ATOM 373 O SER B 25 6.967 12.992 9.065 1.00 0.00 O ATOM 374 CB SER B 25 9.158 10.539 9.423 1.00 0.00 C ATOM 375 OG SER B 25 9.494 9.291 10.005 1.00 0.00 O ATOM 0 H SER B 25 7.010 9.656 7.574 1.00 0.00 H new ATOM 0 HA SER B 25 7.168 10.770 10.253 1.00 0.00 H new ATOM 0 HB2 SER B 25 9.630 10.624 8.444 1.00 0.00 H new ATOM 0 HB3 SER B 25 9.554 11.347 10.039 1.00 0.00 H new ATOM 0 HG SER B 25 10.468 9.218 10.083 1.00 0.00 H new ATOM 381 N ARG B 26 7.649 11.936 7.198 1.00 0.00 N ATOM 382 CA ARG B 26 7.465 13.093 6.326 1.00 0.00 C ATOM 383 C ARG B 26 5.996 13.481 6.236 1.00 0.00 C ATOM 384 O ARG B 26 5.666 14.648 6.036 1.00 0.00 O ATOM 385 CB ARG B 26 8.005 12.796 4.922 1.00 0.00 C ATOM 386 CG ARG B 26 9.401 12.194 4.916 1.00 0.00 C ATOM 387 CD ARG B 26 9.944 12.049 3.499 1.00 0.00 C ATOM 388 NE ARG B 26 11.175 11.254 3.459 1.00 0.00 N ATOM 389 CZ ARG B 26 11.210 9.918 3.535 1.00 0.00 C ATOM 390 NH1 ARG B 26 10.080 9.218 3.532 1.00 0.00 N ATOM 391 NH2 ARG B 26 12.374 9.281 3.579 1.00 0.00 N ATOM 0 H ARG B 26 7.997 11.104 6.722 1.00 0.00 H new ATOM 0 HA ARG B 26 8.020 13.926 6.757 1.00 0.00 H new ATOM 0 HB2 ARG B 26 7.322 12.112 4.418 1.00 0.00 H new ATOM 0 HB3 ARG B 26 8.015 13.720 4.344 1.00 0.00 H new ATOM 0 HG2 ARG B 26 10.072 12.824 5.501 1.00 0.00 H new ATOM 0 HG3 ARG B 26 9.379 11.217 5.399 1.00 0.00 H new ATOM 0 HD2 ARG B 26 9.189 11.580 2.868 1.00 0.00 H new ATOM 0 HD3 ARG B 26 10.138 13.037 3.082 1.00 0.00 H new ATOM 0 HE ARG B 26 12.061 11.750 3.367 1.00 0.00 H new ATOM 0 HH11 ARG B 26 9.182 9.699 3.472 1.00 0.00 H new ATOM 0 HH12 ARG B 26 10.110 8.200 3.590 1.00 0.00 H new ATOM 0 HH21 ARG B 26 13.246 9.810 3.555 1.00 0.00 H new ATOM 0 HH22 ARG B 26 12.396 8.263 3.637 1.00 0.00 H new ATOM 405 N TRP B 27 5.131 12.486 6.375 1.00 0.00 N ATOM 406 CA TRP B 27 3.694 12.681 6.302 1.00 0.00 C ATOM 407 C TRP B 27 2.978 11.410 6.727 1.00 0.00 C ATOM 408 O TRP B 27 1.743 11.337 6.582 1.00 0.00 O ATOM 409 CB TRP B 27 3.254 13.109 4.889 1.00 0.00 C ATOM 410 CG TRP B 27 3.774 12.266 3.749 1.00 0.00 C ATOM 411 CD1 TRP B 27 4.862 11.427 3.735 1.00 0.00 C ATOM 412 CD2 TRP B 27 3.205 12.195 2.436 1.00 0.00 C ATOM 413 NE1 TRP B 27 4.997 10.851 2.492 1.00 0.00 N ATOM 414 CE2 TRP B 27 3.990 11.305 1.683 1.00 0.00 C ATOM 415 CE3 TRP B 27 2.102 12.802 1.828 1.00 0.00 C ATOM 416 CZ2 TRP B 27 3.707 11.008 0.353 1.00 0.00 C ATOM 417 CZ3 TRP B 27 1.823 12.504 0.508 1.00 0.00 C ATOM 418 CH2 TRP B 27 2.622 11.614 -0.217 1.00 0.00 C ATOM 419 OXT TRP B 27 3.665 10.484 7.216 1.00 0.00 O ATOM 0 H TRP B 27 5.409 11.519 6.542 1.00 0.00 H new ATOM 0 HA TRP B 27 3.423 13.487 6.985 1.00 0.00 H new ATOM 0 HB2 TRP B 27 2.165 13.102 4.852 1.00 0.00 H new ATOM 0 HB3 TRP B 27 3.572 14.139 4.727 1.00 0.00 H new ATOM 0 HD1 TRP B 27 5.515 11.246 4.576 1.00 0.00 H new ATOM 0 HE1 TRP B 27 5.727 10.194 2.219 1.00 0.00 H new ATOM 0 HE3 TRP B 27 1.480 13.491 2.380 1.00 0.00 H new ATOM 0 HZ2 TRP B 27 4.323 10.322 -0.210 1.00 0.00 H new ATOM 0 HZ3 TRP B 27 0.973 12.966 0.028 1.00 0.00 H new ATOM 0 HH2 TRP B 27 2.377 11.401 -1.247 1.00 0.00 H new TER 430 TRP B 27 HETATM 431 N PCA A 4 -5.276 0.929 -9.633 1.00 0.00 N HETATM 432 CA PCA A 4 -6.049 -0.261 -9.971 1.00 0.00 C HETATM 433 CB PCA A 4 -5.982 -0.302 -11.492 1.00 0.00 C HETATM 434 CG PCA A 4 -5.103 0.860 -11.918 1.00 0.00 C HETATM 435 CD PCA A 4 -4.684 1.558 -10.641 1.00 0.00 C HETATM 436 OE PCA A 4 -3.924 2.519 -10.571 1.00 0.00 O HETATM 437 C PCA A 4 -5.432 -1.514 -9.361 1.00 0.00 C HETATM 438 O PCA A 4 -6.000 -2.140 -8.483 1.00 0.00 O HETATM 0 HA PCA A 4 -7.069 -0.226 -9.589 1.00 0.00 H new HETATM 0 HB2 PCA A 4 -5.566 -1.249 -11.836 1.00 0.00 H new HETATM 0 HB3 PCA A 4 -6.978 -0.214 -11.926 1.00 0.00 H new HETATM 0 HG2 PCA A 4 -4.234 0.508 -12.473 1.00 0.00 H new HETATM 0 HG3 PCA A 4 -5.646 1.540 -12.574 1.00 0.00 H new ATOM 445 N ASP A 5 -4.259 -1.864 -9.828 1.00 0.00 N ATOM 446 CA ASP A 5 -3.558 -3.037 -9.322 1.00 0.00 C ATOM 447 C ASP A 5 -2.861 -2.728 -8.001 1.00 0.00 C ATOM 448 O ASP A 5 -2.813 -3.564 -7.099 1.00 0.00 O ATOM 449 CB ASP A 5 -2.572 -3.531 -10.374 1.00 0.00 C ATOM 450 CG ASP A 5 -1.334 -4.177 -9.780 1.00 0.00 C ATOM 451 OD1 ASP A 5 -0.415 -3.441 -9.357 1.00 0.00 O ATOM 452 OD2 ASP A 5 -1.293 -5.421 -9.687 1.00 0.00 O ATOM 0 H ASP A 5 -3.761 -1.357 -10.560 1.00 0.00 H new ATOM 0 HA ASP A 5 -4.280 -3.829 -9.123 1.00 0.00 H new ATOM 0 HB2 ASP A 5 -3.073 -4.250 -11.022 1.00 0.00 H new ATOM 0 HB3 ASP A 5 -2.270 -2.692 -11.001 1.00 0.00 H new ATOM 457 N LEU A 6 -2.323 -1.530 -7.883 1.00 0.00 N ATOM 458 CA LEU A 6 -1.645 -1.139 -6.662 1.00 0.00 C ATOM 459 C LEU A 6 -2.583 -0.330 -5.771 1.00 0.00 C ATOM 460 O LEU A 6 -2.403 -0.264 -4.568 1.00 0.00 O ATOM 461 CB LEU A 6 -0.369 -0.353 -6.972 1.00 0.00 C ATOM 462 CG LEU A 6 0.494 -0.008 -5.753 1.00 0.00 C ATOM 463 CD1 LEU A 6 0.658 -1.222 -4.849 1.00 0.00 C ATOM 464 CD2 LEU A 6 1.854 0.501 -6.198 1.00 0.00 C ATOM 0 H LEU A 6 -2.341 -0.816 -8.611 1.00 0.00 H new ATOM 0 HA LEU A 6 -1.355 -2.042 -6.125 1.00 0.00 H new ATOM 0 HB2 LEU A 6 0.234 -0.931 -7.673 1.00 0.00 H new ATOM 0 HB3 LEU A 6 -0.645 0.573 -7.476 1.00 0.00 H new ATOM 0 HG LEU A 6 -0.009 0.777 -5.188 1.00 0.00 H new ATOM 0 HD11 LEU A 6 1.274 -0.955 -3.990 1.00 0.00 H new ATOM 0 HD12 LEU A 6 -0.321 -1.554 -4.504 1.00 0.00 H new ATOM 0 HD13 LEU A 6 1.139 -2.027 -5.405 1.00 0.00 H new ATOM 0 HD21 LEU A 6 2.457 0.742 -5.322 1.00 0.00 H new ATOM 0 HD22 LEU A 6 2.357 -0.269 -6.784 1.00 0.00 H new ATOM 0 HD23 LEU A 6 1.726 1.395 -6.808 1.00 0.00 H new ATOM 476 N GLN A 7 -3.577 0.292 -6.376 1.00 0.00 N ATOM 477 CA GLN A 7 -4.535 1.092 -5.623 1.00 0.00 C ATOM 478 C GLN A 7 -5.759 0.256 -5.224 1.00 0.00 C ATOM 479 O GLN A 7 -6.086 0.118 -4.047 1.00 0.00 O ATOM 480 CB GLN A 7 -4.958 2.306 -6.465 1.00 0.00 C ATOM 481 CG GLN A 7 -5.758 3.366 -5.711 1.00 0.00 C ATOM 482 CD GLN A 7 -7.181 2.941 -5.398 1.00 0.00 C ATOM 483 OE1 GLN A 7 -7.936 2.554 -6.288 1.00 0.00 O ATOM 484 NE2 GLN A 7 -7.553 3.004 -4.129 1.00 0.00 N ATOM 0 H GLN A 7 -3.745 0.262 -7.382 1.00 0.00 H new ATOM 0 HA GLN A 7 -4.061 1.438 -4.705 1.00 0.00 H new ATOM 0 HB2 GLN A 7 -4.064 2.773 -6.878 1.00 0.00 H new ATOM 0 HB3 GLN A 7 -5.553 1.955 -7.308 1.00 0.00 H new ATOM 0 HG2 GLN A 7 -5.245 3.603 -4.779 1.00 0.00 H new ATOM 0 HG3 GLN A 7 -5.782 4.281 -6.303 1.00 0.00 H new ATOM 0 HE21 GLN A 7 -6.896 3.331 -3.421 1.00 0.00 H new ATOM 0 HE22 GLN A 7 -8.497 2.726 -3.860 1.00 0.00 H new ATOM 493 N THR A 8 -6.444 -0.248 -6.236 1.00 0.00 N ATOM 494 CA THR A 8 -7.670 -1.023 -6.073 1.00 0.00 C ATOM 495 C THR A 8 -7.454 -2.435 -5.501 1.00 0.00 C ATOM 496 O THR A 8 -8.147 -2.841 -4.562 1.00 0.00 O ATOM 497 CB THR A 8 -8.367 -1.111 -7.446 1.00 0.00 C ATOM 498 OG1 THR A 8 -8.910 0.166 -7.803 1.00 0.00 O ATOM 499 CG2 THR A 8 -9.451 -2.174 -7.481 1.00 0.00 C ATOM 0 H THR A 8 -6.163 -0.131 -7.210 1.00 0.00 H new ATOM 0 HA THR A 8 -8.286 -0.505 -5.338 1.00 0.00 H new ATOM 0 HB THR A 8 -7.611 -1.404 -8.175 1.00 0.00 H new ATOM 0 HG1 THR A 8 -8.502 0.862 -7.247 1.00 0.00 H new ATOM 0 HG21 THR A 8 -9.909 -2.194 -8.470 1.00 0.00 H new ATOM 0 HG22 THR A 8 -9.012 -3.148 -7.265 1.00 0.00 H new ATOM 0 HG23 THR A 8 -10.210 -1.944 -6.734 1.00 0.00 H new ATOM 507 N LEU A 9 -6.534 -3.193 -6.094 1.00 0.00 N ATOM 508 CA LEU A 9 -6.274 -4.576 -5.685 1.00 0.00 C ATOM 509 C LEU A 9 -5.898 -4.724 -4.210 1.00 0.00 C ATOM 510 O LEU A 9 -5.965 -5.829 -3.671 1.00 0.00 O ATOM 511 CB LEU A 9 -5.208 -5.216 -6.574 1.00 0.00 C ATOM 512 CG LEU A 9 -5.664 -5.545 -8.000 1.00 0.00 C ATOM 513 CD1 LEU A 9 -4.583 -6.320 -8.738 1.00 0.00 C ATOM 514 CD2 LEU A 9 -6.964 -6.337 -7.979 1.00 0.00 C ATOM 0 H LEU A 9 -5.950 -2.871 -6.866 1.00 0.00 H new ATOM 0 HA LEU A 9 -7.219 -5.104 -5.813 1.00 0.00 H new ATOM 0 HB2 LEU A 9 -4.351 -4.544 -6.629 1.00 0.00 H new ATOM 0 HB3 LEU A 9 -4.863 -6.134 -6.098 1.00 0.00 H new ATOM 0 HG LEU A 9 -5.841 -4.608 -8.528 1.00 0.00 H new ATOM 0 HD11 LEU A 9 -4.923 -6.546 -9.749 1.00 0.00 H new ATOM 0 HD12 LEU A 9 -3.674 -5.720 -8.786 1.00 0.00 H new ATOM 0 HD13 LEU A 9 -4.376 -7.250 -8.209 1.00 0.00 H new ATOM 0 HD21 LEU A 9 -7.271 -6.560 -9.001 1.00 0.00 H new ATOM 0 HD22 LEU A 9 -6.814 -7.269 -7.433 1.00 0.00 H new ATOM 0 HD23 LEU A 9 -7.740 -5.750 -7.488 1.00 0.00 H new ATOM 526 N CYS A 10 -5.532 -3.632 -3.556 1.00 0.00 N ATOM 527 CA CYS A 10 -5.187 -3.687 -2.138 1.00 0.00 C ATOM 528 C CYS A 10 -6.401 -4.123 -1.324 1.00 0.00 C ATOM 529 O CYS A 10 -6.282 -4.898 -0.380 1.00 0.00 O ATOM 530 CB CYS A 10 -4.682 -2.335 -1.635 1.00 0.00 C ATOM 531 SG CYS A 10 -3.086 -1.816 -2.337 1.00 0.00 S ATOM 0 H CYS A 10 -5.466 -2.705 -3.976 1.00 0.00 H new ATOM 0 HA CYS A 10 -4.385 -4.415 -2.014 1.00 0.00 H new ATOM 0 HB2 CYS A 10 -5.429 -1.575 -1.863 1.00 0.00 H new ATOM 0 HB3 CYS A 10 -4.591 -2.377 -0.550 1.00 0.00 H new ATOM 536 N CYS A 11 -7.572 -3.633 -1.714 1.00 0.00 N ATOM 537 CA CYS A 11 -8.813 -3.990 -1.038 1.00 0.00 C ATOM 538 C CYS A 11 -9.305 -5.345 -1.526 1.00 0.00 C ATOM 539 O CYS A 11 -9.828 -6.150 -0.753 1.00 0.00 O ATOM 540 CB CYS A 11 -9.889 -2.930 -1.288 1.00 0.00 C ATOM 541 SG CYS A 11 -9.540 -1.315 -0.523 1.00 0.00 S ATOM 0 H CYS A 11 -7.688 -2.987 -2.495 1.00 0.00 H new ATOM 0 HA CYS A 11 -8.616 -4.043 0.033 1.00 0.00 H new ATOM 0 HB2 CYS A 11 -10.004 -2.793 -2.363 1.00 0.00 H new ATOM 0 HB3 CYS A 11 -10.842 -3.300 -0.910 1.00 0.00 H new ATOM 546 N THR A 12 -9.144 -5.581 -2.822 1.00 0.00 N ATOM 547 CA THR A 12 -9.578 -6.820 -3.446 1.00 0.00 C ATOM 548 C THR A 12 -8.844 -8.033 -2.877 1.00 0.00 C ATOM 549 O THR A 12 -9.469 -9.042 -2.544 1.00 0.00 O ATOM 550 CB THR A 12 -9.344 -6.766 -4.964 1.00 0.00 C ATOM 551 OG1 THR A 12 -9.716 -5.476 -5.464 1.00 0.00 O ATOM 552 CG2 THR A 12 -10.149 -7.842 -5.679 1.00 0.00 C ATOM 0 H THR A 12 -8.710 -4.920 -3.466 1.00 0.00 H new ATOM 0 HA THR A 12 -10.642 -6.927 -3.234 1.00 0.00 H new ATOM 0 HB THR A 12 -8.286 -6.944 -5.154 1.00 0.00 H new ATOM 0 HG1 THR A 12 -9.717 -5.493 -6.444 1.00 0.00 H new ATOM 0 HG21 THR A 12 -9.965 -7.781 -6.752 1.00 0.00 H new ATOM 0 HG22 THR A 12 -9.848 -8.824 -5.314 1.00 0.00 H new ATOM 0 HG23 THR A 12 -11.211 -7.692 -5.484 1.00 0.00 H new ATOM 560 N ASP A 13 -7.522 -7.939 -2.777 1.00 0.00 N ATOM 561 CA ASP A 13 -6.729 -9.050 -2.264 1.00 0.00 C ATOM 562 C ASP A 13 -5.672 -8.580 -1.273 1.00 0.00 C ATOM 563 O ASP A 13 -5.603 -9.070 -0.148 1.00 0.00 O ATOM 564 CB ASP A 13 -6.052 -9.789 -3.414 1.00 0.00 C ATOM 565 CG ASP A 13 -5.487 -11.129 -2.984 1.00 0.00 C ATOM 566 OD1 ASP A 13 -5.909 -11.650 -1.931 1.00 0.00 O ATOM 567 OD2 ASP A 13 -4.635 -11.669 -3.722 1.00 0.00 O ATOM 0 H ASP A 13 -6.982 -7.115 -3.041 1.00 0.00 H new ATOM 0 HA ASP A 13 -7.410 -9.722 -1.742 1.00 0.00 H new ATOM 0 HB2 ASP A 13 -6.772 -9.942 -4.218 1.00 0.00 H new ATOM 0 HB3 ASP A 13 -5.250 -9.171 -3.817 1.00 0.00 H new ATOM 572 N GLY A 14 -4.846 -7.632 -1.680 1.00 0.00 N ATOM 573 CA GLY A 14 -3.822 -7.146 -0.787 1.00 0.00 C ATOM 574 C GLY A 14 -2.609 -6.616 -1.513 1.00 0.00 C ATOM 575 O GLY A 14 -2.390 -6.921 -2.687 1.00 0.00 O ATOM 0 H GLY A 14 -4.866 -7.195 -2.602 1.00 0.00 H new ATOM 0 HA2 GLY A 14 -4.238 -6.356 -0.162 1.00 0.00 H new ATOM 0 HA3 GLY A 14 -3.516 -7.953 -0.121 1.00 0.00 H new ATOM 579 N CYS A 15 -1.821 -5.822 -0.808 1.00 0.00 N ATOM 580 CA CYS A 15 -0.612 -5.236 -1.363 1.00 0.00 C ATOM 581 C CYS A 15 0.516 -5.329 -0.344 1.00 0.00 C ATOM 582 O CYS A 15 0.298 -5.135 0.854 1.00 0.00 O ATOM 583 CB CYS A 15 -0.859 -3.776 -1.743 1.00 0.00 C ATOM 584 SG CYS A 15 -2.203 -3.537 -2.950 1.00 0.00 S ATOM 0 H CYS A 15 -2.000 -5.566 0.163 1.00 0.00 H new ATOM 0 HA CYS A 15 -0.329 -5.785 -2.261 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -1.092 -3.211 -0.840 1.00 0.00 H new ATOM 0 HB3 CYS A 15 0.061 -3.358 -2.152 1.00 0.00 H new ATOM 589 N SER A 16 1.712 -5.635 -0.815 1.00 0.00 N ATOM 590 CA SER A 16 2.865 -5.755 0.057 1.00 0.00 C ATOM 591 C SER A 16 3.565 -4.411 0.193 1.00 0.00 C ATOM 592 O SER A 16 3.444 -3.548 -0.680 1.00 0.00 O ATOM 593 CB SER A 16 3.840 -6.803 -0.490 1.00 0.00 C ATOM 594 OG SER A 16 5.000 -6.904 0.322 1.00 0.00 O ATOM 0 H SER A 16 1.910 -5.805 -1.801 1.00 0.00 H new ATOM 0 HA SER A 16 2.523 -6.075 1.041 1.00 0.00 H new ATOM 0 HB2 SER A 16 3.344 -7.772 -0.541 1.00 0.00 H new ATOM 0 HB3 SER A 16 4.128 -6.538 -1.507 1.00 0.00 H new ATOM 0 HG SER A 16 5.007 -7.773 0.776 1.00 0.00 H new ATOM 600 N MET A 17 4.307 -4.243 1.281 1.00 0.00 N ATOM 601 CA MET A 17 5.047 -3.013 1.528 1.00 0.00 C ATOM 602 C MET A 17 6.003 -2.751 0.368 1.00 0.00 C ATOM 603 O MET A 17 6.276 -1.605 0.017 1.00 0.00 O ATOM 604 CB MET A 17 5.824 -3.089 2.852 1.00 0.00 C ATOM 605 CG MET A 17 4.953 -3.355 4.075 1.00 0.00 C ATOM 606 SD MET A 17 4.314 -5.044 4.141 1.00 0.00 S ATOM 607 CE MET A 17 5.835 -5.987 4.241 1.00 0.00 C ATOM 0 H MET A 17 4.412 -4.949 2.010 1.00 0.00 H new ATOM 0 HA MET A 17 4.336 -2.190 1.606 1.00 0.00 H new ATOM 0 HB2 MET A 17 6.573 -3.877 2.776 1.00 0.00 H new ATOM 0 HB3 MET A 17 6.361 -2.152 2.999 1.00 0.00 H new ATOM 0 HG2 MET A 17 5.534 -3.158 4.976 1.00 0.00 H new ATOM 0 HG3 MET A 17 4.116 -2.657 4.076 1.00 0.00 H new ATOM 0 HE1 MET A 17 5.730 -6.769 4.993 1.00 0.00 H new ATOM 0 HE2 MET A 17 6.046 -6.441 3.273 1.00 0.00 H new ATOM 0 HE3 MET A 17 6.656 -5.325 4.518 1.00 0.00 H new ATOM 617 N THR A 18 6.484 -3.833 -0.238 1.00 0.00 N ATOM 618 CA THR A 18 7.383 -3.751 -1.380 1.00 0.00 C ATOM 619 C THR A 18 6.711 -3.008 -2.534 1.00 0.00 C ATOM 620 O THR A 18 7.324 -2.164 -3.188 1.00 0.00 O ATOM 621 CB THR A 18 7.792 -5.158 -1.846 1.00 0.00 C ATOM 622 OG1 THR A 18 8.098 -5.975 -0.708 1.00 0.00 O ATOM 623 CG2 THR A 18 9.001 -5.098 -2.771 1.00 0.00 C ATOM 0 H THR A 18 6.261 -4.786 0.049 1.00 0.00 H new ATOM 0 HA THR A 18 8.274 -3.204 -1.072 1.00 0.00 H new ATOM 0 HB THR A 18 6.957 -5.591 -2.397 1.00 0.00 H new ATOM 0 HG1 THR A 18 8.356 -6.871 -1.009 1.00 0.00 H new ATOM 0 HG21 THR A 18 9.269 -6.107 -3.086 1.00 0.00 H new ATOM 0 HG22 THR A 18 8.759 -4.497 -3.647 1.00 0.00 H new ATOM 0 HG23 THR A 18 9.841 -4.648 -2.243 1.00 0.00 H new ATOM 631 N ASP A 19 5.436 -3.314 -2.759 1.00 0.00 N ATOM 632 CA ASP A 19 4.661 -2.670 -3.813 1.00 0.00 C ATOM 633 C ASP A 19 4.446 -1.207 -3.456 1.00 0.00 C ATOM 634 O ASP A 19 4.555 -0.314 -4.296 1.00 0.00 O ATOM 635 CB ASP A 19 3.292 -3.345 -3.984 1.00 0.00 C ATOM 636 CG ASP A 19 3.368 -4.853 -4.124 1.00 0.00 C ATOM 637 OD1 ASP A 19 4.088 -5.340 -5.012 1.00 0.00 O ATOM 638 OD2 ASP A 19 2.679 -5.556 -3.356 1.00 0.00 O ATOM 0 H ASP A 19 4.916 -4.008 -2.222 1.00 0.00 H new ATOM 0 HA ASP A 19 5.215 -2.759 -4.748 1.00 0.00 H new ATOM 0 HB2 ASP A 19 2.666 -3.100 -3.126 1.00 0.00 H new ATOM 0 HB3 ASP A 19 2.801 -2.932 -4.865 1.00 0.00 H new ATOM 643 N LEU A 20 4.137 -0.985 -2.186 1.00 0.00 N ATOM 644 CA LEU A 20 3.890 0.348 -1.643 1.00 0.00 C ATOM 645 C LEU A 20 5.113 1.252 -1.793 1.00 0.00 C ATOM 646 O LEU A 20 4.980 2.472 -1.907 1.00 0.00 O ATOM 647 CB LEU A 20 3.498 0.242 -0.164 1.00 0.00 C ATOM 648 CG LEU A 20 2.012 -0.021 0.125 1.00 0.00 C ATOM 649 CD1 LEU A 20 1.449 -1.125 -0.756 1.00 0.00 C ATOM 650 CD2 LEU A 20 1.826 -0.381 1.589 1.00 0.00 C ATOM 0 H LEU A 20 4.049 -1.731 -1.495 1.00 0.00 H new ATOM 0 HA LEU A 20 3.073 0.795 -2.209 1.00 0.00 H new ATOM 0 HB2 LEU A 20 4.082 -0.559 0.289 1.00 0.00 H new ATOM 0 HB3 LEU A 20 3.786 1.168 0.334 1.00 0.00 H new ATOM 0 HG LEU A 20 1.464 0.894 -0.102 1.00 0.00 H new ATOM 0 HD11 LEU A 20 0.396 -1.278 -0.519 1.00 0.00 H new ATOM 0 HD12 LEU A 20 1.547 -0.840 -1.804 1.00 0.00 H new ATOM 0 HD13 LEU A 20 1.999 -2.049 -0.578 1.00 0.00 H new ATOM 0 HD21 LEU A 20 0.770 -0.566 1.787 1.00 0.00 H new ATOM 0 HD22 LEU A 20 2.401 -1.278 1.819 1.00 0.00 H new ATOM 0 HD23 LEU A 20 2.173 0.442 2.213 1.00 0.00 H new ATOM 662 N SER A 21 6.295 0.645 -1.787 1.00 0.00 N ATOM 663 CA SER A 21 7.551 1.381 -1.918 1.00 0.00 C ATOM 664 C SER A 21 7.582 2.211 -3.203 1.00 0.00 C ATOM 665 O SER A 21 8.205 3.271 -3.251 1.00 0.00 O ATOM 666 CB SER A 21 8.732 0.406 -1.900 1.00 0.00 C ATOM 667 OG SER A 21 8.683 -0.440 -0.761 1.00 0.00 O ATOM 0 H SER A 21 6.411 -0.364 -1.692 1.00 0.00 H new ATOM 0 HA SER A 21 7.629 2.065 -1.073 1.00 0.00 H new ATOM 0 HB2 SER A 21 8.721 -0.199 -2.806 1.00 0.00 H new ATOM 0 HB3 SER A 21 9.668 0.965 -1.901 1.00 0.00 H new ATOM 0 HG SER A 21 7.811 -0.885 -0.721 1.00 0.00 H new ATOM 673 N ALA A 22 6.904 1.721 -4.239 1.00 0.00 N ATOM 674 CA ALA A 22 6.852 2.414 -5.522 1.00 0.00 C ATOM 675 C ALA A 22 6.117 3.748 -5.408 1.00 0.00 C ATOM 676 O ALA A 22 6.498 4.731 -6.041 1.00 0.00 O ATOM 677 CB ALA A 22 6.188 1.531 -6.569 1.00 0.00 C ATOM 0 H ALA A 22 6.382 0.845 -4.213 1.00 0.00 H new ATOM 0 HA ALA A 22 7.876 2.625 -5.831 1.00 0.00 H new ATOM 0 HB1 ALA A 22 6.155 2.059 -7.522 1.00 0.00 H new ATOM 0 HB2 ALA A 22 6.760 0.610 -6.684 1.00 0.00 H new ATOM 0 HB3 ALA A 22 5.173 1.291 -6.252 1.00 0.00 H new ATOM 683 N LEU A 23 5.062 3.773 -4.603 1.00 0.00 N ATOM 684 CA LEU A 23 4.273 4.987 -4.410 1.00 0.00 C ATOM 685 C LEU A 23 5.011 5.987 -3.527 1.00 0.00 C ATOM 686 O LEU A 23 4.935 7.196 -3.740 1.00 0.00 O ATOM 687 CB LEU A 23 2.914 4.649 -3.792 1.00 0.00 C ATOM 688 CG LEU A 23 2.007 3.764 -4.647 1.00 0.00 C ATOM 689 CD1 LEU A 23 0.723 3.439 -3.901 1.00 0.00 C ATOM 690 CD2 LEU A 23 1.694 4.442 -5.975 1.00 0.00 C ATOM 0 H LEU A 23 4.732 2.967 -4.072 1.00 0.00 H new ATOM 0 HA LEU A 23 4.116 5.442 -5.388 1.00 0.00 H new ATOM 0 HB2 LEU A 23 3.082 4.152 -2.836 1.00 0.00 H new ATOM 0 HB3 LEU A 23 2.389 5.580 -3.579 1.00 0.00 H new ATOM 0 HG LEU A 23 2.533 2.832 -4.852 1.00 0.00 H new ATOM 0 HD11 LEU A 23 0.090 2.808 -4.525 1.00 0.00 H new ATOM 0 HD12 LEU A 23 0.962 2.912 -2.977 1.00 0.00 H new ATOM 0 HD13 LEU A 23 0.195 4.363 -3.665 1.00 0.00 H new ATOM 0 HD21 LEU A 23 1.047 3.797 -6.570 1.00 0.00 H new ATOM 0 HD22 LEU A 23 1.189 5.390 -5.789 1.00 0.00 H new ATOM 0 HD23 LEU A 23 2.621 4.625 -6.518 1.00 0.00 H new ATOM 702 N CYS A 24 5.724 5.471 -2.535 1.00 0.00 N ATOM 703 CA CYS A 24 6.479 6.307 -1.615 1.00 0.00 C ATOM 704 C CYS A 24 7.558 5.465 -0.947 1.00 0.00 C ATOM 705 O CYS A 24 7.267 4.642 -0.079 1.00 0.00 O ATOM 706 CB CYS A 24 5.553 6.920 -0.558 1.00 0.00 C ATOM 707 SG CYS A 24 6.196 8.430 0.253 1.00 0.00 S ATOM 0 H CYS A 24 5.795 4.471 -2.347 1.00 0.00 H new ATOM 0 HA CYS A 24 6.943 7.122 -2.170 1.00 0.00 H new ATOM 0 HB2 CYS A 24 4.598 7.156 -1.027 1.00 0.00 H new ATOM 0 HB3 CYS A 24 5.355 6.171 0.208 1.00 0.00 H new HETATM 712 N NH2 A 25 8.799 5.651 -1.367 1.00 0.00 N TER 715 NH2 A 25