USER MOD reduce.3.24.130724 H: found=0, std=0, add=242, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 242 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 7 THR OG1 : rot 180:sc= 0 USER MOD Set 1.2: A 27 TYR OH : rot 180:sc= 0 USER MOD Single : A 1 ALA N :NH3+ -121:sc= 0.149 (180deg=0) USER MOD Single : A 2 THR OG1 : rot 180:sc= 0 USER MOD Single : A 4 TYR OH : rot -47:sc= 0.519 USER MOD Single : A 12 THR OG1 : rot 180:sc= 0 USER MOD Single : A 15 SER OG : rot -60:sc= -0.517 USER MOD Single : A 17 SER OG : rot -19:sc= -7.76! USER MOD Single : A 23 SER OG : rot 52:sc= -1.16! USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 1 -2.401 -13.273 5.704 1.00 0.00 N ATOM 2 CA ALA A 1 -1.483 -12.396 4.923 1.00 0.00 C ATOM 3 C ALA A 1 -1.245 -11.100 5.689 1.00 0.00 C ATOM 4 O ALA A 1 -1.757 -10.919 6.794 1.00 0.00 O ATOM 5 CB ALA A 1 -2.113 -12.089 3.562 1.00 0.00 C ATOM 0 H1 ALA A 1 -1.928 -14.176 5.908 1.00 0.00 H new ATOM 0 H2 ALA A 1 -2.652 -12.804 6.598 1.00 0.00 H new ATOM 0 H3 ALA A 1 -3.264 -13.451 5.152 1.00 0.00 H new ATOM 0 HA ALA A 1 -0.529 -12.902 4.773 1.00 0.00 H new ATOM 0 HB1 ALA A 1 -1.444 -11.448 2.988 1.00 0.00 H new ATOM 0 HB2 ALA A 1 -2.278 -13.020 3.019 1.00 0.00 H new ATOM 0 HB3 ALA A 1 -3.066 -11.581 3.709 1.00 0.00 H new ATOM 13 N THR A 2 -0.465 -10.201 5.097 1.00 0.00 N ATOM 14 CA THR A 2 -0.166 -8.926 5.731 1.00 0.00 C ATOM 15 C THR A 2 -0.676 -7.777 4.881 1.00 0.00 C ATOM 16 O THR A 2 -0.145 -7.494 3.806 1.00 0.00 O ATOM 17 CB THR A 2 1.348 -8.783 5.924 1.00 0.00 C ATOM 18 OG1 THR A 2 1.831 -9.862 6.713 1.00 0.00 O ATOM 19 CG2 THR A 2 1.660 -7.461 6.630 1.00 0.00 C ATOM 0 H THR A 2 -0.031 -10.333 4.183 1.00 0.00 H new ATOM 0 HA THR A 2 -0.663 -8.897 6.701 1.00 0.00 H new ATOM 0 HB THR A 2 1.834 -8.795 4.949 1.00 0.00 H new ATOM 0 HG1 THR A 2 2.799 -9.771 6.834 1.00 0.00 H new ATOM 0 HG21 THR A 2 2.738 -7.366 6.764 1.00 0.00 H new ATOM 0 HG22 THR A 2 1.295 -6.631 6.026 1.00 0.00 H new ATOM 0 HG23 THR A 2 1.170 -7.444 7.604 1.00 0.00 H new ATOM 27 N CYS A 3 -1.706 -7.113 5.379 1.00 0.00 N ATOM 28 CA CYS A 3 -2.292 -5.984 4.674 1.00 0.00 C ATOM 29 C CYS A 3 -1.565 -4.690 5.024 1.00 0.00 C ATOM 30 O CYS A 3 -1.275 -4.424 6.191 1.00 0.00 O ATOM 31 CB CYS A 3 -3.763 -5.851 5.059 1.00 0.00 C ATOM 32 SG CYS A 3 -4.674 -7.261 4.402 1.00 0.00 S ATOM 0 H CYS A 3 -2.154 -7.336 6.268 1.00 0.00 H new ATOM 0 HA CYS A 3 -2.199 -6.161 3.602 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -3.866 -5.809 6.143 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -4.173 -4.921 4.664 1.00 0.00 H new ATOM 37 N TYR A 4 -1.282 -3.885 4.003 1.00 0.00 N ATOM 38 CA TYR A 4 -0.598 -2.613 4.213 1.00 0.00 C ATOM 39 C TYR A 4 -0.712 -1.726 2.977 1.00 0.00 C ATOM 40 O TYR A 4 -0.873 -2.220 1.859 1.00 0.00 O ATOM 41 CB TYR A 4 0.877 -2.865 4.525 1.00 0.00 C ATOM 42 CG TYR A 4 1.508 -3.624 3.383 1.00 0.00 C ATOM 43 CD1 TYR A 4 1.981 -2.933 2.262 1.00 0.00 C ATOM 44 CD2 TYR A 4 1.624 -5.018 3.449 1.00 0.00 C ATOM 45 CE1 TYR A 4 2.568 -3.638 1.203 1.00 0.00 C ATOM 46 CE2 TYR A 4 2.210 -5.722 2.391 1.00 0.00 C ATOM 47 CZ TYR A 4 2.683 -5.031 1.268 1.00 0.00 C ATOM 48 OH TYR A 4 3.263 -5.726 0.226 1.00 0.00 O ATOM 0 H TYR A 4 -1.513 -4.089 3.031 1.00 0.00 H new ATOM 0 HA TYR A 4 -1.070 -2.103 5.053 1.00 0.00 H new ATOM 0 HB2 TYR A 4 1.395 -1.918 4.677 1.00 0.00 H new ATOM 0 HB3 TYR A 4 0.973 -3.433 5.450 1.00 0.00 H new ATOM 0 HD1 TYR A 4 1.894 -1.858 2.213 1.00 0.00 H new ATOM 0 HD2 TYR A 4 1.261 -5.550 4.316 1.00 0.00 H new ATOM 0 HE1 TYR A 4 2.932 -3.106 0.336 1.00 0.00 H new ATOM 0 HE2 TYR A 4 2.298 -6.797 2.440 1.00 0.00 H new ATOM 0 HH TYR A 4 2.885 -5.417 -0.624 1.00 0.00 H new ATOM 58 N CYS A 5 -0.618 -0.413 3.179 1.00 0.00 N ATOM 59 CA CYS A 5 -0.707 0.519 2.065 1.00 0.00 C ATOM 60 C CYS A 5 0.677 0.804 1.493 1.00 0.00 C ATOM 61 O CYS A 5 1.669 0.816 2.220 1.00 0.00 O ATOM 62 CB CYS A 5 -1.338 1.832 2.522 1.00 0.00 C ATOM 63 SG CYS A 5 -2.661 1.500 3.712 1.00 0.00 S ATOM 0 H CYS A 5 -0.482 0.022 4.092 1.00 0.00 H new ATOM 0 HA CYS A 5 -1.329 0.064 1.294 1.00 0.00 H new ATOM 0 HB2 CYS A 5 -0.580 2.471 2.976 1.00 0.00 H new ATOM 0 HB3 CYS A 5 -1.737 2.372 1.663 1.00 0.00 H new ATOM 68 N ARG A 6 0.735 1.038 0.187 1.00 0.00 N ATOM 69 CA ARG A 6 2.004 1.328 -0.470 1.00 0.00 C ATOM 70 C ARG A 6 1.840 2.451 -1.493 1.00 0.00 C ATOM 71 O ARG A 6 0.742 2.692 -1.997 1.00 0.00 O ATOM 72 CB ARG A 6 2.531 0.073 -1.169 1.00 0.00 C ATOM 73 CG ARG A 6 1.550 -0.367 -2.252 1.00 0.00 C ATOM 74 CD ARG A 6 2.332 -0.953 -3.427 1.00 0.00 C ATOM 75 NE ARG A 6 3.281 -1.956 -2.956 1.00 0.00 N ATOM 76 CZ ARG A 6 4.454 -2.127 -3.558 1.00 0.00 C ATOM 77 NH1 ARG A 6 4.769 -1.395 -4.591 1.00 0.00 N ATOM 78 NH2 ARG A 6 5.287 -3.029 -3.119 1.00 0.00 N ATOM 0 H ARG A 6 -0.075 1.033 -0.434 1.00 0.00 H new ATOM 0 HA ARG A 6 2.717 1.648 0.290 1.00 0.00 H new ATOM 0 HB2 ARG A 6 3.507 0.274 -1.610 1.00 0.00 H new ATOM 0 HB3 ARG A 6 2.668 -0.728 -0.443 1.00 0.00 H new ATOM 0 HG2 ARG A 6 0.858 -1.109 -1.854 1.00 0.00 H new ATOM 0 HG3 ARG A 6 0.951 0.481 -2.584 1.00 0.00 H new ATOM 0 HD2 ARG A 6 1.643 -1.402 -4.143 1.00 0.00 H new ATOM 0 HD3 ARG A 6 2.863 -0.158 -3.951 1.00 0.00 H new ATOM 0 HE ARG A 6 3.041 -2.535 -2.152 1.00 0.00 H new ATOM 0 HH11 ARG A 6 4.116 -0.692 -4.936 1.00 0.00 H new ATOM 0 HH12 ARG A 6 5.669 -1.526 -5.053 1.00 0.00 H new ATOM 0 HH21 ARG A 6 5.039 -3.604 -2.314 1.00 0.00 H new ATOM 0 HH22 ARG A 6 6.187 -3.160 -3.581 1.00 0.00 H new ATOM 92 N THR A 7 2.939 3.134 -1.801 1.00 0.00 N ATOM 93 CA THR A 7 2.901 4.225 -2.770 1.00 0.00 C ATOM 94 C THR A 7 2.986 3.682 -4.194 1.00 0.00 C ATOM 95 O THR A 7 4.002 3.841 -4.870 1.00 0.00 O ATOM 96 CB THR A 7 4.065 5.187 -2.518 1.00 0.00 C ATOM 97 OG1 THR A 7 3.860 6.382 -3.260 1.00 0.00 O ATOM 98 CG2 THR A 7 5.377 4.529 -2.946 1.00 0.00 C ATOM 0 H THR A 7 3.859 2.954 -1.398 1.00 0.00 H new ATOM 0 HA THR A 7 1.957 4.757 -2.653 1.00 0.00 H new ATOM 0 HB THR A 7 4.116 5.427 -1.456 1.00 0.00 H new ATOM 0 HG1 THR A 7 4.604 6.999 -3.098 1.00 0.00 H new ATOM 0 HG21 THR A 7 6.204 5.216 -2.766 1.00 0.00 H new ATOM 0 HG22 THR A 7 5.531 3.616 -2.370 1.00 0.00 H new ATOM 0 HG23 THR A 7 5.333 4.285 -4.007 1.00 0.00 H new ATOM 106 N GLY A 8 1.911 3.040 -4.643 1.00 0.00 N ATOM 107 CA GLY A 8 1.874 2.476 -5.990 1.00 0.00 C ATOM 108 C GLY A 8 1.327 1.050 -5.974 1.00 0.00 C ATOM 109 O GLY A 8 0.957 0.530 -4.923 1.00 0.00 O ATOM 0 H GLY A 8 1.060 2.898 -4.099 1.00 0.00 H new ATOM 0 HA2 GLY A 8 1.252 3.100 -6.632 1.00 0.00 H new ATOM 0 HA3 GLY A 8 2.877 2.479 -6.417 1.00 0.00 H new ATOM 113 N ARG A 9 1.280 0.424 -7.148 1.00 0.00 N ATOM 114 CA ARG A 9 0.782 -0.937 -7.263 1.00 0.00 C ATOM 115 C ARG A 9 1.667 -1.897 -6.476 1.00 0.00 C ATOM 116 O ARG A 9 2.832 -1.603 -6.209 1.00 0.00 O ATOM 117 CB ARG A 9 0.745 -1.353 -8.728 1.00 0.00 C ATOM 118 CG ARG A 9 0.113 -2.733 -8.829 1.00 0.00 C ATOM 119 CD ARG A 9 -0.123 -3.071 -10.297 1.00 0.00 C ATOM 120 NE ARG A 9 1.149 -3.205 -11.000 1.00 0.00 N ATOM 121 CZ ARG A 9 1.195 -3.327 -12.324 1.00 0.00 C ATOM 122 NH1 ARG A 9 0.091 -3.328 -13.022 1.00 0.00 N ATOM 123 NH2 ARG A 9 2.346 -3.447 -12.929 1.00 0.00 N ATOM 0 H ARG A 9 1.581 0.840 -8.029 1.00 0.00 H new ATOM 0 HA ARG A 9 -0.227 -0.974 -6.852 1.00 0.00 H new ATOM 0 HB2 ARG A 9 0.172 -0.632 -9.311 1.00 0.00 H new ATOM 0 HB3 ARG A 9 1.753 -1.368 -9.142 1.00 0.00 H new ATOM 0 HG2 ARG A 9 0.764 -3.478 -8.372 1.00 0.00 H new ATOM 0 HG3 ARG A 9 -0.830 -2.755 -8.282 1.00 0.00 H new ATOM 0 HD2 ARG A 9 -0.689 -3.999 -10.376 1.00 0.00 H new ATOM 0 HD3 ARG A 9 -0.723 -2.290 -10.764 1.00 0.00 H new ATOM 0 HE ARG A 9 2.018 -3.205 -10.467 1.00 0.00 H new ATOM 0 HH11 ARG A 9 -0.810 -3.235 -12.552 1.00 0.00 H new ATOM 0 HH12 ARG A 9 0.129 -3.422 -14.037 1.00 0.00 H new ATOM 0 HH21 ARG A 9 3.210 -3.447 -12.386 1.00 0.00 H new ATOM 0 HH22 ARG A 9 2.381 -3.541 -13.944 1.00 0.00 H new ATOM 137 N CYS A 10 1.102 -3.038 -6.094 1.00 0.00 N ATOM 138 CA CYS A 10 1.849 -4.029 -5.327 1.00 0.00 C ATOM 139 C CYS A 10 2.246 -5.199 -6.217 1.00 0.00 C ATOM 140 O CYS A 10 2.107 -5.140 -7.438 1.00 0.00 O ATOM 141 CB CYS A 10 1.002 -4.534 -4.153 1.00 0.00 C ATOM 142 SG CYS A 10 1.217 -3.439 -2.726 1.00 0.00 S ATOM 0 H CYS A 10 0.138 -3.298 -6.301 1.00 0.00 H new ATOM 0 HA CYS A 10 2.753 -3.558 -4.940 1.00 0.00 H new ATOM 0 HB2 CYS A 10 -0.049 -4.570 -4.440 1.00 0.00 H new ATOM 0 HB3 CYS A 10 1.296 -5.550 -3.891 1.00 0.00 H new ATOM 147 N ALA A 11 2.750 -6.259 -5.596 1.00 0.00 N ATOM 148 CA ALA A 11 3.174 -7.436 -6.344 1.00 0.00 C ATOM 149 C ALA A 11 1.984 -8.340 -6.646 1.00 0.00 C ATOM 150 O ALA A 11 0.923 -8.210 -6.038 1.00 0.00 O ATOM 151 CB ALA A 11 4.225 -8.213 -5.549 1.00 0.00 C ATOM 0 H ALA A 11 2.874 -6.328 -4.586 1.00 0.00 H new ATOM 0 HA ALA A 11 3.608 -7.105 -7.287 1.00 0.00 H new ATOM 0 HB1 ALA A 11 4.535 -9.090 -6.116 1.00 0.00 H new ATOM 0 HB2 ALA A 11 5.089 -7.574 -5.367 1.00 0.00 H new ATOM 0 HB3 ALA A 11 3.800 -8.529 -4.596 1.00 0.00 H new ATOM 157 N THR A 12 2.171 -9.255 -7.590 1.00 0.00 N ATOM 158 CA THR A 12 1.106 -10.174 -7.968 1.00 0.00 C ATOM 159 C THR A 12 0.691 -11.031 -6.780 1.00 0.00 C ATOM 160 O THR A 12 -0.497 -11.254 -6.545 1.00 0.00 O ATOM 161 CB THR A 12 1.575 -11.077 -9.111 1.00 0.00 C ATOM 162 OG1 THR A 12 1.850 -10.283 -10.257 1.00 0.00 O ATOM 163 CG2 THR A 12 0.478 -12.089 -9.442 1.00 0.00 C ATOM 0 H THR A 12 3.043 -9.380 -8.104 1.00 0.00 H new ATOM 0 HA THR A 12 0.248 -9.588 -8.297 1.00 0.00 H new ATOM 0 HB THR A 12 2.479 -11.607 -8.811 1.00 0.00 H new ATOM 0 HG1 THR A 12 2.152 -10.860 -10.990 1.00 0.00 H new ATOM 0 HG21 THR A 12 0.811 -12.733 -10.256 1.00 0.00 H new ATOM 0 HG22 THR A 12 0.266 -12.697 -8.562 1.00 0.00 H new ATOM 0 HG23 THR A 12 -0.426 -11.560 -9.744 1.00 0.00 H new ATOM 171 N ARG A 13 1.678 -11.509 -6.035 1.00 0.00 N ATOM 172 CA ARG A 13 1.412 -12.345 -4.875 1.00 0.00 C ATOM 173 C ARG A 13 0.527 -11.603 -3.880 1.00 0.00 C ATOM 174 O ARG A 13 -0.237 -12.215 -3.134 1.00 0.00 O ATOM 175 CB ARG A 13 2.733 -12.720 -4.197 1.00 0.00 C ATOM 176 CG ARG A 13 3.656 -13.420 -5.202 1.00 0.00 C ATOM 177 CD ARG A 13 3.166 -14.845 -5.466 1.00 0.00 C ATOM 178 NE ARG A 13 4.096 -15.535 -6.352 1.00 0.00 N ATOM 179 CZ ARG A 13 3.879 -15.601 -7.661 1.00 0.00 C ATOM 180 NH1 ARG A 13 2.826 -15.033 -8.181 1.00 0.00 N ATOM 181 NH2 ARG A 13 4.725 -16.231 -8.431 1.00 0.00 N ATOM 0 H ARG A 13 2.667 -11.332 -6.213 1.00 0.00 H new ATOM 0 HA ARG A 13 0.898 -13.248 -5.204 1.00 0.00 H new ATOM 0 HB2 ARG A 13 3.218 -11.825 -3.807 1.00 0.00 H new ATOM 0 HB3 ARG A 13 2.542 -13.376 -3.347 1.00 0.00 H new ATOM 0 HG2 ARG A 13 3.682 -12.858 -6.136 1.00 0.00 H new ATOM 0 HG3 ARG A 13 4.675 -13.444 -4.816 1.00 0.00 H new ATOM 0 HD2 ARG A 13 3.076 -15.388 -4.525 1.00 0.00 H new ATOM 0 HD3 ARG A 13 2.173 -14.820 -5.915 1.00 0.00 H new ATOM 0 HE ARG A 13 4.928 -15.975 -5.960 1.00 0.00 H new ATOM 0 HH11 ARG A 13 2.166 -14.536 -7.582 1.00 0.00 H new ATOM 0 HH12 ARG A 13 2.662 -15.086 -9.186 1.00 0.00 H new ATOM 0 HH21 ARG A 13 5.551 -16.672 -8.027 1.00 0.00 H new ATOM 0 HH22 ARG A 13 4.559 -16.282 -9.436 1.00 0.00 H new ATOM 195 N GLU A 14 0.641 -10.278 -3.867 1.00 0.00 N ATOM 196 CA GLU A 14 -0.147 -9.467 -2.946 1.00 0.00 C ATOM 197 C GLU A 14 -1.606 -9.423 -3.392 1.00 0.00 C ATOM 198 O GLU A 14 -1.935 -9.793 -4.519 1.00 0.00 O ATOM 199 CB GLU A 14 0.416 -8.045 -2.885 1.00 0.00 C ATOM 200 CG GLU A 14 1.923 -8.075 -3.146 1.00 0.00 C ATOM 201 CD GLU A 14 2.622 -6.965 -2.369 1.00 0.00 C ATOM 202 OE1 GLU A 14 1.958 -6.306 -1.590 1.00 0.00 O ATOM 203 OE2 GLU A 14 3.814 -6.797 -2.557 1.00 0.00 O ATOM 0 H GLU A 14 1.264 -9.748 -4.477 1.00 0.00 H new ATOM 0 HA GLU A 14 -0.093 -9.918 -1.955 1.00 0.00 H new ATOM 0 HB2 GLU A 14 -0.078 -7.416 -3.625 1.00 0.00 H new ATOM 0 HB3 GLU A 14 0.215 -7.606 -1.908 1.00 0.00 H new ATOM 0 HG2 GLU A 14 2.329 -9.043 -2.853 1.00 0.00 H new ATOM 0 HG3 GLU A 14 2.116 -7.957 -4.212 1.00 0.00 H new ATOM 210 N SER A 15 -2.480 -8.974 -2.494 1.00 0.00 N ATOM 211 CA SER A 15 -3.903 -8.896 -2.803 1.00 0.00 C ATOM 212 C SER A 15 -4.466 -7.535 -2.450 1.00 0.00 C ATOM 213 O SER A 15 -4.338 -7.075 -1.319 1.00 0.00 O ATOM 214 CB SER A 15 -4.657 -9.952 -2.028 1.00 0.00 C ATOM 215 OG SER A 15 -4.128 -10.039 -0.713 1.00 0.00 O ATOM 0 H SER A 15 -2.230 -8.662 -1.556 1.00 0.00 H new ATOM 0 HA SER A 15 -4.021 -9.060 -3.874 1.00 0.00 H new ATOM 0 HB2 SER A 15 -5.717 -9.703 -1.990 1.00 0.00 H new ATOM 0 HB3 SER A 15 -4.574 -10.916 -2.530 1.00 0.00 H new ATOM 0 HG SER A 15 -3.182 -10.290 -0.757 1.00 0.00 H new ATOM 221 N LEU A 16 -5.102 -6.912 -3.430 1.00 0.00 N ATOM 222 CA LEU A 16 -5.691 -5.591 -3.230 1.00 0.00 C ATOM 223 C LEU A 16 -6.980 -5.684 -2.421 1.00 0.00 C ATOM 224 O LEU A 16 -7.866 -6.480 -2.732 1.00 0.00 O ATOM 225 CB LEU A 16 -5.982 -4.932 -4.581 1.00 0.00 C ATOM 226 CG LEU A 16 -5.494 -3.480 -4.562 1.00 0.00 C ATOM 227 CD1 LEU A 16 -6.183 -2.718 -3.427 1.00 0.00 C ATOM 228 CD2 LEU A 16 -3.978 -3.452 -4.344 1.00 0.00 C ATOM 0 H LEU A 16 -5.225 -7.294 -4.368 1.00 0.00 H new ATOM 0 HA LEU A 16 -4.975 -4.984 -2.676 1.00 0.00 H new ATOM 0 HB2 LEU A 16 -5.485 -5.483 -5.380 1.00 0.00 H new ATOM 0 HB3 LEU A 16 -7.051 -4.964 -4.789 1.00 0.00 H new ATOM 0 HG LEU A 16 -5.736 -3.008 -5.514 1.00 0.00 H new ATOM 0 HD11 LEU A 16 -5.833 -1.686 -3.417 1.00 0.00 H new ATOM 0 HD12 LEU A 16 -7.262 -2.734 -3.581 1.00 0.00 H new ATOM 0 HD13 LEU A 16 -5.945 -3.191 -2.474 1.00 0.00 H new ATOM 0 HD21 LEU A 16 -3.631 -2.419 -4.331 1.00 0.00 H new ATOM 0 HD22 LEU A 16 -3.738 -3.928 -3.393 1.00 0.00 H new ATOM 0 HD23 LEU A 16 -3.484 -3.990 -5.153 1.00 0.00 H new ATOM 240 N SER A 17 -7.074 -4.864 -1.381 1.00 0.00 N ATOM 241 CA SER A 17 -8.257 -4.856 -0.530 1.00 0.00 C ATOM 242 C SER A 17 -9.017 -3.540 -0.664 1.00 0.00 C ATOM 243 O SER A 17 -10.206 -3.465 -0.351 1.00 0.00 O ATOM 244 CB SER A 17 -7.842 -5.060 0.926 1.00 0.00 C ATOM 245 OG SER A 17 -7.172 -3.897 1.390 1.00 0.00 O ATOM 0 H SER A 17 -6.350 -4.200 -1.108 1.00 0.00 H new ATOM 0 HA SER A 17 -8.913 -5.667 -0.845 1.00 0.00 H new ATOM 0 HB2 SER A 17 -8.719 -5.258 1.542 1.00 0.00 H new ATOM 0 HB3 SER A 17 -7.189 -5.929 1.012 1.00 0.00 H new ATOM 0 HG SER A 17 -6.861 -3.371 0.624 1.00 0.00 H new ATOM 251 N GLY A 18 -8.324 -2.502 -1.122 1.00 0.00 N ATOM 252 CA GLY A 18 -8.944 -1.193 -1.284 1.00 0.00 C ATOM 253 C GLY A 18 -7.888 -0.115 -1.496 1.00 0.00 C ATOM 254 O GLY A 18 -6.690 -0.401 -1.517 1.00 0.00 O ATOM 0 H GLY A 18 -7.339 -2.542 -1.386 1.00 0.00 H new ATOM 0 HA2 GLY A 18 -9.626 -1.212 -2.134 1.00 0.00 H new ATOM 0 HA3 GLY A 18 -9.539 -0.956 -0.402 1.00 0.00 H new ATOM 258 N VAL A 19 -8.337 1.124 -1.653 1.00 0.00 N ATOM 259 CA VAL A 19 -7.420 2.240 -1.857 1.00 0.00 C ATOM 260 C VAL A 19 -7.156 2.954 -0.534 1.00 0.00 C ATOM 261 O VAL A 19 -8.061 3.542 0.060 1.00 0.00 O ATOM 262 CB VAL A 19 -8.024 3.230 -2.857 1.00 0.00 C ATOM 263 CG1 VAL A 19 -9.435 3.619 -2.402 1.00 0.00 C ATOM 264 CG2 VAL A 19 -7.149 4.485 -2.926 1.00 0.00 C ATOM 0 H VAL A 19 -9.324 1.381 -1.643 1.00 0.00 H new ATOM 0 HA VAL A 19 -6.479 1.853 -2.248 1.00 0.00 H new ATOM 0 HB VAL A 19 -8.073 2.766 -3.842 1.00 0.00 H new ATOM 0 HG11 VAL A 19 -9.865 4.324 -3.113 1.00 0.00 H new ATOM 0 HG12 VAL A 19 -10.060 2.727 -2.351 1.00 0.00 H new ATOM 0 HG13 VAL A 19 -9.385 4.083 -1.417 1.00 0.00 H new ATOM 0 HG21 VAL A 19 -7.579 5.190 -3.638 1.00 0.00 H new ATOM 0 HG22 VAL A 19 -7.100 4.949 -1.941 1.00 0.00 H new ATOM 0 HG23 VAL A 19 -6.145 4.211 -3.248 1.00 0.00 H new ATOM 274 N CYS A 20 -5.911 2.899 -0.083 1.00 0.00 N ATOM 275 CA CYS A 20 -5.517 3.540 1.166 1.00 0.00 C ATOM 276 C CYS A 20 -5.447 5.054 0.991 1.00 0.00 C ATOM 277 O CYS A 20 -5.620 5.571 -0.112 1.00 0.00 O ATOM 278 CB CYS A 20 -4.150 3.017 1.582 1.00 0.00 C ATOM 279 SG CYS A 20 -4.328 1.514 2.574 1.00 0.00 S ATOM 0 H CYS A 20 -5.153 2.415 -0.565 1.00 0.00 H new ATOM 0 HA CYS A 20 -6.257 3.310 1.932 1.00 0.00 H new ATOM 0 HB2 CYS A 20 -3.548 2.808 0.697 1.00 0.00 H new ATOM 0 HB3 CYS A 20 -3.621 3.778 2.155 1.00 0.00 H new ATOM 284 N GLU A 21 -5.187 5.758 2.088 1.00 0.00 N ATOM 285 CA GLU A 21 -5.092 7.213 2.052 1.00 0.00 C ATOM 286 C GLU A 21 -3.985 7.692 2.987 1.00 0.00 C ATOM 287 O GLU A 21 -4.120 7.631 4.209 1.00 0.00 O ATOM 288 CB GLU A 21 -6.432 7.826 2.462 1.00 0.00 C ATOM 289 CG GLU A 21 -6.948 7.130 3.723 1.00 0.00 C ATOM 290 CD GLU A 21 -8.336 7.654 4.077 1.00 0.00 C ATOM 291 OE1 GLU A 21 -9.139 7.802 3.170 1.00 0.00 O ATOM 292 OE2 GLU A 21 -8.576 7.897 5.249 1.00 0.00 O ATOM 0 H GLU A 21 -5.039 5.347 3.009 1.00 0.00 H new ATOM 0 HA GLU A 21 -4.850 7.530 1.038 1.00 0.00 H new ATOM 0 HB2 GLU A 21 -6.314 8.894 2.646 1.00 0.00 H new ATOM 0 HB3 GLU A 21 -7.155 7.720 1.653 1.00 0.00 H new ATOM 0 HG2 GLU A 21 -6.987 6.052 3.564 1.00 0.00 H new ATOM 0 HG3 GLU A 21 -6.262 7.305 4.552 1.00 0.00 H new ATOM 299 N ILE A 22 -2.885 8.156 2.404 1.00 0.00 N ATOM 300 CA ILE A 22 -1.754 8.628 3.193 1.00 0.00 C ATOM 301 C ILE A 22 -1.340 10.034 2.767 1.00 0.00 C ATOM 302 O ILE A 22 -1.211 10.321 1.578 1.00 0.00 O ATOM 303 CB ILE A 22 -0.573 7.673 3.023 1.00 0.00 C ATOM 304 CG1 ILE A 22 -0.954 6.286 3.557 1.00 0.00 C ATOM 305 CG2 ILE A 22 0.623 8.211 3.810 1.00 0.00 C ATOM 306 CD1 ILE A 22 -0.039 5.233 2.937 1.00 0.00 C ATOM 0 H ILE A 22 -2.753 8.215 1.394 1.00 0.00 H new ATOM 0 HA ILE A 22 -2.055 8.659 4.240 1.00 0.00 H new ATOM 0 HB ILE A 22 -0.314 7.594 1.967 1.00 0.00 H new ATOM 0 HG12 ILE A 22 -0.866 6.266 4.643 1.00 0.00 H new ATOM 0 HG13 ILE A 22 -1.994 6.066 3.318 1.00 0.00 H new ATOM 0 HG21 ILE A 22 1.470 7.534 3.693 1.00 0.00 H new ATOM 0 HG22 ILE A 22 0.892 9.198 3.433 1.00 0.00 H new ATOM 0 HG23 ILE A 22 0.361 8.285 4.865 1.00 0.00 H new ATOM 0 HD11 ILE A 22 -0.309 4.247 3.316 1.00 0.00 H new ATOM 0 HD12 ILE A 22 -0.150 5.248 1.853 1.00 0.00 H new ATOM 0 HD13 ILE A 22 0.996 5.451 3.199 1.00 0.00 H new ATOM 318 N SER A 23 -1.129 10.909 3.744 1.00 0.00 N ATOM 319 CA SER A 23 -0.725 12.279 3.452 1.00 0.00 C ATOM 320 C SER A 23 -1.722 12.949 2.512 1.00 0.00 C ATOM 321 O SER A 23 -1.382 13.891 1.796 1.00 0.00 O ATOM 322 CB SER A 23 0.660 12.282 2.804 1.00 0.00 C ATOM 323 OG SER A 23 0.811 11.111 2.015 1.00 0.00 O ATOM 0 H SER A 23 -1.230 10.697 4.737 1.00 0.00 H new ATOM 0 HA SER A 23 -0.697 12.835 4.389 1.00 0.00 H new ATOM 0 HB2 SER A 23 0.782 13.170 2.184 1.00 0.00 H new ATOM 0 HB3 SER A 23 1.433 12.320 3.571 1.00 0.00 H new ATOM 0 HG SER A 23 0.048 11.027 1.405 1.00 0.00 H new ATOM 329 N GLY A 24 -2.955 12.456 2.520 1.00 0.00 N ATOM 330 CA GLY A 24 -3.998 13.012 1.665 1.00 0.00 C ATOM 331 C GLY A 24 -4.027 12.303 0.317 1.00 0.00 C ATOM 332 O GLY A 24 -5.025 12.351 -0.402 1.00 0.00 O ATOM 0 H GLY A 24 -3.256 11.677 3.105 1.00 0.00 H new ATOM 0 HA2 GLY A 24 -4.967 12.913 2.154 1.00 0.00 H new ATOM 0 HA3 GLY A 24 -3.823 14.078 1.517 1.00 0.00 H new ATOM 336 N ARG A 25 -2.925 11.641 -0.014 1.00 0.00 N ATOM 337 CA ARG A 25 -2.824 10.913 -1.272 1.00 0.00 C ATOM 338 C ARG A 25 -3.366 9.498 -1.123 1.00 0.00 C ATOM 339 O ARG A 25 -3.179 8.856 -0.089 1.00 0.00 O ATOM 340 CB ARG A 25 -1.365 10.866 -1.736 1.00 0.00 C ATOM 341 CG ARG A 25 -1.211 9.811 -2.837 1.00 0.00 C ATOM 342 CD ARG A 25 0.217 9.836 -3.383 1.00 0.00 C ATOM 343 NE ARG A 25 0.387 8.789 -4.382 1.00 0.00 N ATOM 344 CZ ARG A 25 -0.019 8.960 -5.635 1.00 0.00 C ATOM 345 NH1 ARG A 25 -0.596 10.077 -5.986 1.00 0.00 N ATOM 346 NH2 ARG A 25 0.151 8.010 -6.512 1.00 0.00 N ATOM 0 H ARG A 25 -2.090 11.593 0.570 1.00 0.00 H new ATOM 0 HA ARG A 25 -3.422 11.435 -2.019 1.00 0.00 H new ATOM 0 HB2 ARG A 25 -1.060 11.843 -2.109 1.00 0.00 H new ATOM 0 HB3 ARG A 25 -0.713 10.628 -0.896 1.00 0.00 H new ATOM 0 HG2 ARG A 25 -1.441 8.822 -2.440 1.00 0.00 H new ATOM 0 HG3 ARG A 25 -1.921 10.005 -3.641 1.00 0.00 H new ATOM 0 HD2 ARG A 25 0.429 10.810 -3.825 1.00 0.00 H new ATOM 0 HD3 ARG A 25 0.929 9.693 -2.570 1.00 0.00 H new ATOM 0 HE ARG A 25 0.826 7.908 -4.114 1.00 0.00 H new ATOM 0 HH11 ARG A 25 -0.735 10.817 -5.298 1.00 0.00 H new ATOM 0 HH12 ARG A 25 -0.908 10.209 -6.948 1.00 0.00 H new ATOM 0 HH21 ARG A 25 0.596 7.135 -6.236 1.00 0.00 H new ATOM 0 HH22 ARG A 25 -0.161 8.142 -7.474 1.00 0.00 H new ATOM 360 N LEU A 26 -4.035 9.014 -2.163 1.00 0.00 N ATOM 361 CA LEU A 26 -4.597 7.671 -2.134 1.00 0.00 C ATOM 362 C LEU A 26 -3.497 6.628 -2.326 1.00 0.00 C ATOM 363 O LEU A 26 -2.670 6.738 -3.231 1.00 0.00 O ATOM 364 CB LEU A 26 -5.651 7.519 -3.234 1.00 0.00 C ATOM 365 CG LEU A 26 -7.011 7.994 -2.713 1.00 0.00 C ATOM 366 CD1 LEU A 26 -6.938 9.480 -2.357 1.00 0.00 C ATOM 367 CD2 LEU A 26 -8.070 7.780 -3.799 1.00 0.00 C ATOM 0 H LEU A 26 -4.200 9.527 -3.029 1.00 0.00 H new ATOM 0 HA LEU A 26 -5.066 7.513 -1.163 1.00 0.00 H new ATOM 0 HB2 LEU A 26 -5.363 8.100 -4.110 1.00 0.00 H new ATOM 0 HB3 LEU A 26 -5.715 6.477 -3.549 1.00 0.00 H new ATOM 0 HG LEU A 26 -7.277 7.425 -1.822 1.00 0.00 H new ATOM 0 HD11 LEU A 26 -7.907 9.814 -1.987 1.00 0.00 H new ATOM 0 HD12 LEU A 26 -6.183 9.633 -1.586 1.00 0.00 H new ATOM 0 HD13 LEU A 26 -6.671 10.054 -3.244 1.00 0.00 H new ATOM 0 HD21 LEU A 26 -9.040 8.117 -3.433 1.00 0.00 H new ATOM 0 HD22 LEU A 26 -7.800 8.350 -4.688 1.00 0.00 H new ATOM 0 HD23 LEU A 26 -8.125 6.721 -4.050 1.00 0.00 H new ATOM 379 N TYR A 27 -3.503 5.617 -1.465 1.00 0.00 N ATOM 380 CA TYR A 27 -2.513 4.545 -1.529 1.00 0.00 C ATOM 381 C TYR A 27 -3.184 3.220 -1.865 1.00 0.00 C ATOM 382 O TYR A 27 -4.402 3.086 -1.754 1.00 0.00 O ATOM 383 CB TYR A 27 -1.778 4.426 -0.200 1.00 0.00 C ATOM 384 CG TYR A 27 -0.608 5.374 -0.185 1.00 0.00 C ATOM 385 CD1 TYR A 27 -0.802 6.741 -0.413 1.00 0.00 C ATOM 386 CD2 TYR A 27 0.678 4.880 0.060 1.00 0.00 C ATOM 387 CE1 TYR A 27 0.292 7.613 -0.397 1.00 0.00 C ATOM 388 CE2 TYR A 27 1.771 5.752 0.076 1.00 0.00 C ATOM 389 CZ TYR A 27 1.578 7.118 -0.154 1.00 0.00 C ATOM 390 OH TYR A 27 2.655 7.980 -0.140 1.00 0.00 O ATOM 0 H TYR A 27 -4.184 5.516 -0.712 1.00 0.00 H new ATOM 0 HA TYR A 27 -1.796 4.787 -2.313 1.00 0.00 H new ATOM 0 HB2 TYR A 27 -2.455 4.654 0.623 1.00 0.00 H new ATOM 0 HB3 TYR A 27 -1.432 3.403 -0.054 1.00 0.00 H new ATOM 0 HD1 TYR A 27 -1.795 7.122 -0.601 1.00 0.00 H new ATOM 0 HD2 TYR A 27 0.826 3.825 0.237 1.00 0.00 H new ATOM 0 HE1 TYR A 27 0.144 8.668 -0.572 1.00 0.00 H new ATOM 0 HE2 TYR A 27 2.764 5.371 0.266 1.00 0.00 H new ATOM 0 HH TYR A 27 3.475 7.476 0.044 1.00 0.00 H new ATOM 400 N ARG A 28 -2.389 2.243 -2.278 1.00 0.00 N ATOM 401 CA ARG A 28 -2.931 0.938 -2.626 1.00 0.00 C ATOM 402 C ARG A 28 -2.766 -0.023 -1.454 1.00 0.00 C ATOM 403 O ARG A 28 -1.670 -0.161 -0.911 1.00 0.00 O ATOM 404 CB ARG A 28 -2.195 0.381 -3.848 1.00 0.00 C ATOM 405 CG ARG A 28 -2.843 0.909 -5.129 1.00 0.00 C ATOM 406 CD ARG A 28 -2.510 2.393 -5.290 1.00 0.00 C ATOM 407 NE ARG A 28 -3.070 2.901 -6.536 1.00 0.00 N ATOM 408 CZ ARG A 28 -3.333 4.194 -6.694 1.00 0.00 C ATOM 409 NH1 ARG A 28 -3.093 5.032 -5.724 1.00 0.00 N ATOM 410 NH2 ARG A 28 -3.830 4.624 -7.821 1.00 0.00 N ATOM 0 H ARG A 28 -1.378 2.327 -2.379 1.00 0.00 H new ATOM 0 HA ARG A 28 -3.991 1.045 -2.857 1.00 0.00 H new ATOM 0 HB2 ARG A 28 -1.145 0.671 -3.815 1.00 0.00 H new ATOM 0 HB3 ARG A 28 -2.225 -0.709 -3.837 1.00 0.00 H new ATOM 0 HG2 ARG A 28 -2.482 0.348 -5.991 1.00 0.00 H new ATOM 0 HG3 ARG A 28 -3.923 0.769 -5.088 1.00 0.00 H new ATOM 0 HD2 ARG A 28 -2.909 2.957 -4.447 1.00 0.00 H new ATOM 0 HD3 ARG A 28 -1.429 2.534 -5.284 1.00 0.00 H new ATOM 0 HE ARG A 28 -3.263 2.253 -7.300 1.00 0.00 H new ATOM 0 HH11 ARG A 28 -2.703 4.695 -4.844 1.00 0.00 H new ATOM 0 HH12 ARG A 28 -3.295 6.024 -5.846 1.00 0.00 H new ATOM 0 HH21 ARG A 28 -4.016 3.968 -8.580 1.00 0.00 H new ATOM 0 HH22 ARG A 28 -4.032 5.616 -7.944 1.00 0.00 H new ATOM 424 N LEU A 29 -3.854 -0.681 -1.069 1.00 0.00 N ATOM 425 CA LEU A 29 -3.809 -1.625 0.042 1.00 0.00 C ATOM 426 C LEU A 29 -3.705 -3.047 -0.475 1.00 0.00 C ATOM 427 O LEU A 29 -4.692 -3.630 -0.920 1.00 0.00 O ATOM 428 CB LEU A 29 -5.070 -1.486 0.897 1.00 0.00 C ATOM 429 CG LEU A 29 -5.005 -2.455 2.083 1.00 0.00 C ATOM 430 CD1 LEU A 29 -3.715 -2.214 2.863 1.00 0.00 C ATOM 431 CD2 LEU A 29 -6.201 -2.197 3.004 1.00 0.00 C ATOM 0 H LEU A 29 -4.770 -0.580 -1.505 1.00 0.00 H new ATOM 0 HA LEU A 29 -2.931 -1.402 0.649 1.00 0.00 H new ATOM 0 HB2 LEU A 29 -5.164 -0.462 1.258 1.00 0.00 H new ATOM 0 HB3 LEU A 29 -5.954 -1.694 0.294 1.00 0.00 H new ATOM 0 HG LEU A 29 -5.028 -3.483 1.720 1.00 0.00 H new ATOM 0 HD11 LEU A 29 -3.666 -2.902 3.707 1.00 0.00 H new ATOM 0 HD12 LEU A 29 -2.858 -2.380 2.210 1.00 0.00 H new ATOM 0 HD13 LEU A 29 -3.698 -1.188 3.230 1.00 0.00 H new ATOM 0 HD21 LEU A 29 -6.163 -2.882 3.851 1.00 0.00 H new ATOM 0 HD22 LEU A 29 -6.166 -1.170 3.367 1.00 0.00 H new ATOM 0 HD23 LEU A 29 -7.127 -2.355 2.451 1.00 0.00 H new ATOM 443 N CYS A 30 -2.507 -3.612 -0.407 1.00 0.00 N ATOM 444 CA CYS A 30 -2.305 -4.975 -0.872 1.00 0.00 C ATOM 445 C CYS A 30 -1.966 -5.889 0.304 1.00 0.00 C ATOM 446 O CYS A 30 -1.329 -5.456 1.267 1.00 0.00 O ATOM 447 CB CYS A 30 -1.187 -5.021 -1.912 1.00 0.00 C ATOM 448 SG CYS A 30 0.359 -4.433 -1.195 1.00 0.00 S ATOM 0 H CYS A 30 -1.672 -3.155 -0.040 1.00 0.00 H new ATOM 0 HA CYS A 30 -3.228 -5.325 -1.335 1.00 0.00 H new ATOM 0 HB2 CYS A 30 -1.062 -6.041 -2.277 1.00 0.00 H new ATOM 0 HB3 CYS A 30 -1.455 -4.406 -2.771 1.00 0.00 H new ATOM 453 N CYS A 31 -2.394 -7.150 0.243 1.00 0.00 N ATOM 454 CA CYS A 31 -2.117 -8.071 1.330 1.00 0.00 C ATOM 455 C CYS A 31 -1.346 -9.282 0.811 1.00 0.00 C ATOM 456 O CYS A 31 -1.580 -9.746 -0.305 1.00 0.00 O ATOM 457 CB CYS A 31 -3.434 -8.517 1.961 1.00 0.00 C ATOM 458 SG CYS A 31 -4.419 -7.074 2.413 1.00 0.00 S ATOM 0 H CYS A 31 -2.923 -7.546 -0.534 1.00 0.00 H new ATOM 0 HA CYS A 31 -1.507 -7.570 2.082 1.00 0.00 H new ATOM 0 HB2 CYS A 31 -3.989 -9.142 1.262 1.00 0.00 H new ATOM 0 HB3 CYS A 31 -3.237 -9.125 2.844 1.00 0.00 H new ATOM 463 N ARG A 32 -0.419 -9.785 1.621 1.00 0.00 N ATOM 464 CA ARG A 32 0.384 -10.936 1.228 1.00 0.00 C ATOM 465 C ARG A 32 0.781 -11.761 2.447 1.00 0.00 C ATOM 466 O ARG A 32 1.144 -11.167 3.447 1.00 0.00 O ATOM 467 CB ARG A 32 1.635 -10.459 0.498 1.00 0.00 C ATOM 468 CG ARG A 32 2.473 -9.603 1.437 1.00 0.00 C ATOM 469 CD ARG A 32 3.361 -8.687 0.602 1.00 0.00 C ATOM 470 NE ARG A 32 4.427 -9.449 -0.046 1.00 0.00 N ATOM 471 CZ ARG A 32 5.351 -8.844 -0.788 1.00 0.00 C ATOM 472 NH1 ARG A 32 5.324 -7.548 -0.943 1.00 0.00 N ATOM 473 NH2 ARG A 32 6.293 -9.547 -1.359 1.00 0.00 N ATOM 474 OXT ARG A 32 0.712 -12.977 2.363 1.00 0.00 O ATOM 0 H ARG A 32 -0.207 -9.416 2.548 1.00 0.00 H new ATOM 0 HA ARG A 32 -0.210 -11.566 0.566 1.00 0.00 H new ATOM 0 HB2 ARG A 32 2.216 -11.314 0.152 1.00 0.00 H new ATOM 0 HB3 ARG A 32 1.357 -9.884 -0.385 1.00 0.00 H new ATOM 0 HG2 ARG A 32 1.828 -9.013 2.088 1.00 0.00 H new ATOM 0 HG3 ARG A 32 3.083 -10.236 2.082 1.00 0.00 H new ATOM 0 HD2 ARG A 32 2.760 -8.179 -0.153 1.00 0.00 H new ATOM 0 HD3 ARG A 32 3.794 -7.915 1.237 1.00 0.00 H new ATOM 0 HE ARG A 32 4.463 -10.461 0.073 1.00 0.00 H new ATOM 0 HH11 ARG A 32 4.593 -6.996 -0.495 1.00 0.00 H new ATOM 0 HH12 ARG A 32 6.034 -7.088 -1.513 1.00 0.00 H new ATOM 0 HH21 ARG A 32 6.320 -10.559 -1.236 1.00 0.00 H new ATOM 0 HH22 ARG A 32 7.001 -9.084 -1.928 1.00 0.00 H new