USER MOD reduce.3.24.130724 H: found=0, std=0, add=223, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 224 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 9 CYS SG : rot 13:sc= -1.08! USER MOD Set 1.2: A 29 CYS SG : rot 19:sc= 0.137! USER MOD Set 2.1: A 4 CYS SG : rot -54:sc= -2.17! USER MOD Set 2.2: A 19 CYS SG : rot 37:sc= -1.96! USER MOD Set 3.1: A 2 CYS SG : rot 7:sc= -1.52! USER MOD Set 3.2: A 30 CYS SG : rot 83:sc= -6.01! USER MOD Single : A 3 TYR OH : rot 180:sc= 0 USER MOD Single : A 16 TYR OH : rot 180:sc= 0 USER MOD Single : A 18 THR OG1 : rot 180:sc= -0.548 USER MOD Single : A 21 TYR OH : rot 180:sc= 0 USER MOD Single : A 22 GLN : amide:sc= -0.214 X(o=-0.21,f=-0.35) USER MOD ----------------------------------------------------------------- ATOM 13 N CYS A 2 -2.415 -4.056 -0.041 1.00 0.00 N ATOM 14 CA CYS A 2 -1.357 -4.649 -0.857 1.00 0.00 C ATOM 15 C CYS A 2 -1.817 -4.840 -2.285 1.00 0.00 C ATOM 16 O CYS A 2 -2.974 -4.588 -2.624 1.00 0.00 O ATOM 17 CB CYS A 2 -0.933 -6.002 -0.287 1.00 0.00 C ATOM 18 SG CYS A 2 0.687 -6.442 -0.967 1.00 0.00 S ATOM 0 HA CYS A 2 -0.509 -3.964 -0.842 1.00 0.00 H new ATOM 0 HB2 CYS A 2 -0.885 -5.955 0.801 1.00 0.00 H new ATOM 0 HB3 CYS A 2 -1.669 -6.765 -0.541 1.00 0.00 H new ATOM 0 HG CYS A 2 1.155 -5.442 -1.654 1.00 0.00 H new ATOM 24 N TYR A 3 -0.894 -5.306 -3.116 1.00 0.00 N ATOM 25 CA TYR A 3 -1.183 -5.558 -4.516 1.00 0.00 C ATOM 26 C TYR A 3 -0.688 -6.938 -4.915 1.00 0.00 C ATOM 27 O TYR A 3 0.265 -7.476 -4.350 1.00 0.00 O ATOM 28 CB TYR A 3 -0.540 -4.486 -5.401 1.00 0.00 C ATOM 29 CG TYR A 3 -1.315 -3.193 -5.259 1.00 0.00 C ATOM 30 CD1 TYR A 3 -2.590 -3.083 -5.827 1.00 0.00 C ATOM 31 CD2 TYR A 3 -0.766 -2.111 -4.562 1.00 0.00 C ATOM 32 CE1 TYR A 3 -3.316 -1.892 -5.697 1.00 0.00 C ATOM 33 CE2 TYR A 3 -1.490 -0.919 -4.433 1.00 0.00 C ATOM 34 CZ TYR A 3 -2.765 -0.811 -5.000 1.00 0.00 C ATOM 35 OH TYR A 3 -3.481 0.363 -4.873 1.00 0.00 O ATOM 0 H TYR A 3 0.065 -5.517 -2.840 1.00 0.00 H new ATOM 0 HA TYR A 3 -2.263 -5.518 -4.658 1.00 0.00 H new ATOM 0 HB2 TYR A 3 0.500 -4.334 -5.112 1.00 0.00 H new ATOM 0 HB3 TYR A 3 -0.537 -4.810 -6.442 1.00 0.00 H new ATOM 0 HD1 TYR A 3 -3.014 -3.917 -6.366 1.00 0.00 H new ATOM 0 HD2 TYR A 3 0.217 -2.195 -4.123 1.00 0.00 H new ATOM 0 HE1 TYR A 3 -4.300 -1.808 -6.134 1.00 0.00 H new ATOM 0 HE2 TYR A 3 -1.065 -0.084 -3.896 1.00 0.00 H new ATOM 0 HH TYR A 3 -2.956 1.012 -4.360 1.00 0.00 H new ATOM 45 N CYS A 4 -1.367 -7.492 -5.893 1.00 0.00 N ATOM 46 CA CYS A 4 -1.072 -8.810 -6.424 1.00 0.00 C ATOM 47 C CYS A 4 -0.034 -8.701 -7.525 1.00 0.00 C ATOM 48 O CYS A 4 0.511 -7.624 -7.758 1.00 0.00 O ATOM 49 CB CYS A 4 -2.339 -9.432 -6.975 1.00 0.00 C ATOM 50 SG CYS A 4 -3.625 -9.418 -5.702 1.00 0.00 S ATOM 0 H CYS A 4 -2.154 -7.034 -6.352 1.00 0.00 H new ATOM 0 HA CYS A 4 -0.680 -9.439 -5.625 1.00 0.00 H new ATOM 0 HB2 CYS A 4 -2.676 -8.880 -7.852 1.00 0.00 H new ATOM 0 HB3 CYS A 4 -2.144 -10.455 -7.298 1.00 0.00 H new ATOM 0 HG CYS A 4 -3.177 -9.994 -4.626 1.00 0.00 H new ATOM 56 N ARG A 5 0.274 -9.813 -8.185 1.00 0.00 N ATOM 57 CA ARG A 5 1.282 -9.779 -9.238 1.00 0.00 C ATOM 58 C ARG A 5 0.652 -9.532 -10.582 1.00 0.00 C ATOM 59 O ARG A 5 -0.059 -10.362 -11.146 1.00 0.00 O ATOM 60 CB ARG A 5 2.038 -11.103 -9.320 1.00 0.00 C ATOM 61 CG ARG A 5 2.938 -11.159 -10.568 1.00 0.00 C ATOM 62 CD ARG A 5 3.791 -12.412 -10.490 1.00 0.00 C ATOM 63 NE ARG A 5 4.706 -12.485 -11.631 1.00 0.00 N ATOM 64 CZ ARG A 5 5.917 -11.930 -11.593 1.00 0.00 C ATOM 65 NH1 ARG A 5 6.313 -11.286 -10.529 1.00 0.00 N ATOM 66 NH2 ARG A 5 6.712 -12.032 -12.626 1.00 0.00 N ATOM 0 H ARG A 5 -0.147 -10.726 -8.016 1.00 0.00 H new ATOM 0 HA ARG A 5 1.967 -8.969 -8.988 1.00 0.00 H new ATOM 0 HB2 ARG A 5 2.646 -11.233 -8.425 1.00 0.00 H new ATOM 0 HB3 ARG A 5 1.327 -11.929 -9.345 1.00 0.00 H new ATOM 0 HG2 ARG A 5 2.331 -11.170 -11.473 1.00 0.00 H new ATOM 0 HG3 ARG A 5 3.570 -10.273 -10.619 1.00 0.00 H new ATOM 0 HD2 ARG A 5 4.360 -12.414 -9.560 1.00 0.00 H new ATOM 0 HD3 ARG A 5 3.151 -13.294 -10.474 1.00 0.00 H new ATOM 0 HE ARG A 5 4.409 -12.973 -12.476 1.00 0.00 H new ATOM 0 HH11 ARG A 5 5.695 -11.206 -9.722 1.00 0.00 H new ATOM 0 HH12 ARG A 5 7.241 -10.863 -10.505 1.00 0.00 H new ATOM 0 HH21 ARG A 5 6.405 -12.535 -13.458 1.00 0.00 H new ATOM 0 HH22 ARG A 5 7.639 -11.608 -12.600 1.00 0.00 H new ATOM 80 N ILE A 6 1.018 -8.388 -11.092 1.00 0.00 N ATOM 81 CA ILE A 6 0.639 -7.932 -12.389 1.00 0.00 C ATOM 82 C ILE A 6 1.909 -7.292 -12.918 1.00 0.00 C ATOM 83 O ILE A 6 2.527 -6.517 -12.196 1.00 0.00 O ATOM 84 CB ILE A 6 -0.491 -6.893 -12.319 1.00 0.00 C ATOM 85 CG1 ILE A 6 -0.264 -5.919 -11.135 1.00 0.00 C ATOM 86 CG2 ILE A 6 -1.840 -7.608 -12.173 1.00 0.00 C ATOM 87 CD1 ILE A 6 -0.890 -6.445 -9.842 1.00 0.00 C ATOM 0 H ILE A 6 1.611 -7.727 -10.591 1.00 0.00 H new ATOM 0 HA ILE A 6 0.259 -8.738 -13.017 1.00 0.00 H new ATOM 0 HB ILE A 6 -0.494 -6.311 -13.241 1.00 0.00 H new ATOM 0 HG12 ILE A 6 0.805 -5.769 -10.987 1.00 0.00 H new ATOM 0 HG13 ILE A 6 -0.692 -4.946 -11.377 1.00 0.00 H new ATOM 0 HG21 ILE A 6 -2.640 -6.869 -12.124 1.00 0.00 H new ATOM 0 HG22 ILE A 6 -2.001 -8.260 -13.031 1.00 0.00 H new ATOM 0 HG23 ILE A 6 -1.839 -8.204 -11.260 1.00 0.00 H new ATOM 0 HD11 ILE A 6 -0.710 -5.735 -9.035 1.00 0.00 H new ATOM 0 HD12 ILE A 6 -1.964 -6.570 -9.982 1.00 0.00 H new ATOM 0 HD13 ILE A 6 -0.443 -7.406 -9.586 1.00 0.00 H new ATOM 99 N PRO A 7 2.370 -7.594 -14.090 1.00 0.00 N ATOM 100 CA PRO A 7 3.640 -6.987 -14.556 1.00 0.00 C ATOM 101 C PRO A 7 3.645 -5.475 -14.311 1.00 0.00 C ATOM 102 O PRO A 7 3.175 -4.688 -15.132 1.00 0.00 O ATOM 103 CB PRO A 7 3.676 -7.336 -16.033 1.00 0.00 C ATOM 104 CG PRO A 7 2.835 -8.563 -16.192 1.00 0.00 C ATOM 105 CD PRO A 7 1.782 -8.511 -15.084 1.00 0.00 C ATOM 0 HA PRO A 7 4.519 -7.356 -14.027 1.00 0.00 H new ATOM 0 HB2 PRO A 7 3.286 -6.516 -16.636 1.00 0.00 H new ATOM 0 HB3 PRO A 7 4.698 -7.519 -16.365 1.00 0.00 H new ATOM 0 HG2 PRO A 7 2.364 -8.586 -17.175 1.00 0.00 H new ATOM 0 HG3 PRO A 7 3.443 -9.464 -16.108 1.00 0.00 H new ATOM 0 HD2 PRO A 7 0.827 -8.140 -15.456 1.00 0.00 H new ATOM 0 HD3 PRO A 7 1.598 -9.498 -14.659 1.00 0.00 H new ATOM 113 N ALA A 8 4.150 -5.106 -13.133 1.00 0.00 N ATOM 114 CA ALA A 8 4.202 -3.717 -12.689 1.00 0.00 C ATOM 115 C ALA A 8 5.438 -3.496 -11.836 1.00 0.00 C ATOM 116 O ALA A 8 6.383 -4.272 -11.894 1.00 0.00 O ATOM 117 CB ALA A 8 2.955 -3.375 -11.872 1.00 0.00 C ATOM 0 H ALA A 8 4.536 -5.767 -12.459 1.00 0.00 H new ATOM 0 HA ALA A 8 4.243 -3.071 -13.566 1.00 0.00 H new ATOM 0 HB1 ALA A 8 3.007 -2.336 -11.547 1.00 0.00 H new ATOM 0 HB2 ALA A 8 2.066 -3.519 -12.487 1.00 0.00 H new ATOM 0 HB3 ALA A 8 2.902 -4.026 -10.999 1.00 0.00 H new ATOM 123 N CYS A 9 5.435 -2.424 -11.060 1.00 0.00 N ATOM 124 CA CYS A 9 6.569 -2.126 -10.201 1.00 0.00 C ATOM 125 C CYS A 9 6.839 -3.296 -9.250 1.00 0.00 C ATOM 126 O CYS A 9 6.502 -3.238 -8.068 1.00 0.00 O ATOM 127 CB CYS A 9 6.277 -0.870 -9.388 1.00 0.00 C ATOM 128 SG CYS A 9 4.820 -1.147 -8.347 1.00 0.00 S ATOM 0 H CYS A 9 4.669 -1.753 -11.007 1.00 0.00 H new ATOM 0 HA CYS A 9 7.449 -1.966 -10.824 1.00 0.00 H new ATOM 0 HB2 CYS A 9 7.137 -0.618 -8.768 1.00 0.00 H new ATOM 0 HB3 CYS A 9 6.105 -0.025 -10.054 1.00 0.00 H new ATOM 0 HG CYS A 9 4.536 -2.416 -8.326 1.00 0.00 H new ATOM 134 N ILE A 10 7.450 -4.354 -9.776 1.00 0.00 N ATOM 135 CA ILE A 10 7.768 -5.535 -8.974 1.00 0.00 C ATOM 136 C ILE A 10 8.856 -5.190 -7.961 1.00 0.00 C ATOM 137 O ILE A 10 9.053 -5.899 -6.974 1.00 0.00 O ATOM 138 CB ILE A 10 8.243 -6.670 -9.892 1.00 0.00 C ATOM 139 CG1 ILE A 10 7.067 -7.173 -10.750 1.00 0.00 C ATOM 140 CG2 ILE A 10 8.784 -7.830 -9.046 1.00 0.00 C ATOM 141 CD1 ILE A 10 7.604 -7.872 -11.997 1.00 0.00 C ATOM 0 H ILE A 10 7.735 -4.419 -10.753 1.00 0.00 H new ATOM 0 HA ILE A 10 6.876 -5.861 -8.439 1.00 0.00 H new ATOM 0 HB ILE A 10 9.033 -6.293 -10.542 1.00 0.00 H new ATOM 0 HG12 ILE A 10 6.451 -7.862 -10.172 1.00 0.00 H new ATOM 0 HG13 ILE A 10 6.429 -6.337 -11.036 1.00 0.00 H new ATOM 0 HG21 ILE A 10 9.120 -8.633 -9.702 1.00 0.00 H new ATOM 0 HG22 ILE A 10 9.622 -7.480 -8.442 1.00 0.00 H new ATOM 0 HG23 ILE A 10 7.995 -8.202 -8.392 1.00 0.00 H new ATOM 0 HD11 ILE A 10 6.770 -8.227 -12.603 1.00 0.00 H new ATOM 0 HD12 ILE A 10 8.202 -7.170 -12.579 1.00 0.00 H new ATOM 0 HD13 ILE A 10 8.224 -8.718 -11.701 1.00 0.00 H new ATOM 153 N ALA A 11 9.565 -4.093 -8.219 1.00 0.00 N ATOM 154 CA ALA A 11 10.636 -3.640 -7.329 1.00 0.00 C ATOM 155 C ALA A 11 10.120 -2.535 -6.410 1.00 0.00 C ATOM 156 O ALA A 11 8.911 -2.336 -6.284 1.00 0.00 O ATOM 157 CB ALA A 11 11.808 -3.109 -8.156 1.00 0.00 C ATOM 0 H ALA A 11 9.419 -3.500 -9.036 1.00 0.00 H new ATOM 0 HA ALA A 11 10.971 -4.483 -6.724 1.00 0.00 H new ATOM 0 HB1 ALA A 11 12.602 -2.773 -7.489 1.00 0.00 H new ATOM 0 HB2 ALA A 11 12.187 -3.902 -8.801 1.00 0.00 H new ATOM 0 HB3 ALA A 11 11.472 -2.273 -8.769 1.00 0.00 H new ATOM 163 N GLY A 12 11.040 -1.815 -5.775 1.00 0.00 N ATOM 164 CA GLY A 12 10.662 -0.724 -4.877 1.00 0.00 C ATOM 165 C GLY A 12 10.313 -1.240 -3.486 1.00 0.00 C ATOM 166 O GLY A 12 11.196 -1.565 -2.692 1.00 0.00 O ATOM 0 H GLY A 12 12.045 -1.964 -5.863 1.00 0.00 H new ATOM 0 HA2 GLY A 12 11.482 -0.009 -4.806 1.00 0.00 H new ATOM 0 HA3 GLY A 12 9.808 -0.189 -5.292 1.00 0.00 H new ATOM 170 N GLU A 13 9.017 -1.306 -3.197 1.00 0.00 N ATOM 171 CA GLU A 13 8.540 -1.776 -1.897 1.00 0.00 C ATOM 172 C GLU A 13 8.077 -3.224 -2.017 1.00 0.00 C ATOM 173 O GLU A 13 7.928 -3.743 -3.123 1.00 0.00 O ATOM 174 CB GLU A 13 7.383 -0.882 -1.428 1.00 0.00 C ATOM 175 CG GLU A 13 6.986 -1.226 0.012 1.00 0.00 C ATOM 176 CD GLU A 13 5.990 -0.199 0.537 1.00 0.00 C ATOM 177 OE1 GLU A 13 5.864 0.845 -0.080 1.00 0.00 O ATOM 178 OE2 GLU A 13 5.367 -0.472 1.550 1.00 0.00 O ATOM 0 H GLU A 13 8.276 -1.040 -3.845 1.00 0.00 H new ATOM 0 HA GLU A 13 9.347 -1.725 -1.166 1.00 0.00 H new ATOM 0 HB2 GLU A 13 7.678 0.166 -1.489 1.00 0.00 H new ATOM 0 HB3 GLU A 13 6.525 -1.011 -2.088 1.00 0.00 H new ATOM 0 HG2 GLU A 13 6.547 -2.223 0.049 1.00 0.00 H new ATOM 0 HG3 GLU A 13 7.871 -1.244 0.648 1.00 0.00 H new ATOM 185 N ARG A 14 7.865 -3.879 -0.880 1.00 0.00 N ATOM 186 CA ARG A 14 7.436 -5.277 -0.870 1.00 0.00 C ATOM 187 C ARG A 14 5.943 -5.385 -0.601 1.00 0.00 C ATOM 188 O ARG A 14 5.312 -4.439 -0.131 1.00 0.00 O ATOM 189 CB ARG A 14 8.200 -6.048 0.207 1.00 0.00 C ATOM 190 CG ARG A 14 9.672 -6.167 -0.193 1.00 0.00 C ATOM 191 CD ARG A 14 10.432 -6.945 0.882 1.00 0.00 C ATOM 192 NE ARG A 14 10.462 -6.186 2.128 1.00 0.00 N ATOM 193 CZ ARG A 14 11.247 -5.122 2.264 1.00 0.00 C ATOM 194 NH1 ARG A 14 12.007 -4.741 1.275 1.00 0.00 N ATOM 195 NH2 ARG A 14 11.256 -4.458 3.388 1.00 0.00 N ATOM 0 H ARG A 14 7.982 -3.467 0.046 1.00 0.00 H new ATOM 0 HA ARG A 14 7.648 -5.704 -1.850 1.00 0.00 H new ATOM 0 HB2 ARG A 14 8.113 -5.536 1.165 1.00 0.00 H new ATOM 0 HB3 ARG A 14 7.766 -7.040 0.335 1.00 0.00 H new ATOM 0 HG2 ARG A 14 9.759 -6.674 -1.154 1.00 0.00 H new ATOM 0 HG3 ARG A 14 10.108 -5.175 -0.316 1.00 0.00 H new ATOM 0 HD2 ARG A 14 9.955 -7.911 1.048 1.00 0.00 H new ATOM 0 HD3 ARG A 14 11.449 -7.145 0.545 1.00 0.00 H new ATOM 0 HE ARG A 14 9.871 -6.477 2.907 1.00 0.00 H new ATOM 0 HH11 ARG A 14 11.999 -5.260 0.397 1.00 0.00 H new ATOM 0 HH12 ARG A 14 12.609 -3.924 1.380 1.00 0.00 H new ATOM 0 HH21 ARG A 14 10.661 -4.756 4.161 1.00 0.00 H new ATOM 0 HH22 ARG A 14 11.858 -3.641 3.493 1.00 0.00 H new ATOM 209 N ARG A 15 5.384 -6.551 -0.913 1.00 0.00 N ATOM 210 CA ARG A 15 3.962 -6.781 -0.712 1.00 0.00 C ATOM 211 C ARG A 15 3.644 -6.793 0.782 1.00 0.00 C ATOM 212 O ARG A 15 4.348 -7.423 1.571 1.00 0.00 O ATOM 213 CB ARG A 15 3.560 -8.131 -1.320 1.00 0.00 C ATOM 214 CG ARG A 15 4.640 -9.183 -1.002 1.00 0.00 C ATOM 215 CD ARG A 15 4.020 -10.582 -0.990 1.00 0.00 C ATOM 216 NE ARG A 15 3.134 -10.722 0.162 1.00 0.00 N ATOM 217 CZ ARG A 15 3.617 -11.013 1.368 1.00 0.00 C ATOM 218 NH1 ARG A 15 4.899 -11.187 1.530 1.00 0.00 N ATOM 219 NH2 ARG A 15 2.809 -11.125 2.387 1.00 0.00 N ATOM 0 H ARG A 15 5.892 -7.345 -1.303 1.00 0.00 H new ATOM 0 HA ARG A 15 3.405 -5.980 -1.199 1.00 0.00 H new ATOM 0 HB2 ARG A 15 2.598 -8.450 -0.919 1.00 0.00 H new ATOM 0 HB3 ARG A 15 3.439 -8.034 -2.399 1.00 0.00 H new ATOM 0 HG2 ARG A 15 5.436 -9.135 -1.745 1.00 0.00 H new ATOM 0 HG3 ARG A 15 5.094 -8.969 -0.034 1.00 0.00 H new ATOM 0 HD2 ARG A 15 3.462 -10.750 -1.911 1.00 0.00 H new ATOM 0 HD3 ARG A 15 4.805 -11.337 -0.950 1.00 0.00 H new ATOM 0 HE ARG A 15 2.129 -10.595 0.041 1.00 0.00 H new ATOM 0 HH11 ARG A 15 5.530 -11.100 0.733 1.00 0.00 H new ATOM 0 HH12 ARG A 15 5.271 -11.410 2.453 1.00 0.00 H new ATOM 0 HH21 ARG A 15 1.806 -10.990 2.260 1.00 0.00 H new ATOM 0 HH22 ARG A 15 3.181 -11.348 3.310 1.00 0.00 H new ATOM 233 N TYR A 16 2.577 -6.099 1.163 1.00 0.00 N ATOM 234 CA TYR A 16 2.171 -6.043 2.565 1.00 0.00 C ATOM 235 C TYR A 16 1.288 -7.238 2.908 1.00 0.00 C ATOM 236 O TYR A 16 1.070 -7.547 4.080 1.00 0.00 O ATOM 237 CB TYR A 16 1.410 -4.743 2.836 1.00 0.00 C ATOM 238 CG TYR A 16 1.041 -4.672 4.299 1.00 0.00 C ATOM 239 CD1 TYR A 16 2.008 -4.313 5.245 1.00 0.00 C ATOM 240 CD2 TYR A 16 -0.265 -4.967 4.708 1.00 0.00 C ATOM 241 CE1 TYR A 16 1.668 -4.248 6.602 1.00 0.00 C ATOM 242 CE2 TYR A 16 -0.605 -4.901 6.064 1.00 0.00 C ATOM 243 CZ TYR A 16 0.362 -4.543 7.012 1.00 0.00 C ATOM 244 OH TYR A 16 0.028 -4.479 8.348 1.00 0.00 O ATOM 0 H TYR A 16 1.980 -5.570 0.527 1.00 0.00 H new ATOM 0 HA TYR A 16 3.064 -6.074 3.189 1.00 0.00 H new ATOM 0 HB2 TYR A 16 2.025 -3.885 2.563 1.00 0.00 H new ATOM 0 HB3 TYR A 16 0.511 -4.700 2.221 1.00 0.00 H new ATOM 0 HD1 TYR A 16 3.015 -4.086 4.929 1.00 0.00 H new ATOM 0 HD2 TYR A 16 -1.010 -5.245 3.977 1.00 0.00 H new ATOM 0 HE1 TYR A 16 2.413 -3.970 7.333 1.00 0.00 H new ATOM 0 HE2 TYR A 16 -1.613 -5.126 6.379 1.00 0.00 H new ATOM 0 HH TYR A 16 -0.917 -4.712 8.460 1.00 0.00 H new ATOM 254 N GLY A 17 0.785 -7.907 1.876 1.00 0.00 N ATOM 255 CA GLY A 17 -0.072 -9.071 2.072 1.00 0.00 C ATOM 256 C GLY A 17 -0.551 -9.621 0.732 1.00 0.00 C ATOM 257 O GLY A 17 -1.360 -8.997 0.048 1.00 0.00 O ATOM 0 H GLY A 17 0.955 -7.665 0.900 1.00 0.00 H new ATOM 0 HA2 GLY A 17 0.474 -9.844 2.613 1.00 0.00 H new ATOM 0 HA3 GLY A 17 -0.930 -8.798 2.686 1.00 0.00 H new ATOM 261 N THR A 18 -0.047 -10.794 0.362 1.00 0.00 N ATOM 262 CA THR A 18 -0.431 -11.415 -0.901 1.00 0.00 C ATOM 263 C THR A 18 -1.789 -12.095 -0.774 1.00 0.00 C ATOM 264 O THR A 18 -2.115 -12.662 0.268 1.00 0.00 O ATOM 265 CB THR A 18 0.611 -12.455 -1.314 1.00 0.00 C ATOM 266 OG1 THR A 18 0.027 -13.356 -2.241 1.00 0.00 O ATOM 267 CG2 THR A 18 1.066 -13.233 -0.076 1.00 0.00 C ATOM 0 H THR A 18 0.623 -11.330 0.914 1.00 0.00 H new ATOM 0 HA THR A 18 -0.491 -10.633 -1.658 1.00 0.00 H new ATOM 0 HB THR A 18 1.466 -11.957 -1.771 1.00 0.00 H new ATOM 0 HG1 THR A 18 0.692 -14.023 -2.512 1.00 0.00 H new ATOM 0 HG21 THR A 18 1.809 -13.976 -0.366 1.00 0.00 H new ATOM 0 HG22 THR A 18 1.504 -12.544 0.646 1.00 0.00 H new ATOM 0 HG23 THR A 18 0.209 -13.734 0.374 1.00 0.00 H new ATOM 275 N CYS A 19 -2.575 -12.043 -1.848 1.00 0.00 N ATOM 276 CA CYS A 19 -3.899 -12.667 -1.863 1.00 0.00 C ATOM 277 C CYS A 19 -4.084 -13.473 -3.144 1.00 0.00 C ATOM 278 O CYS A 19 -4.041 -12.926 -4.246 1.00 0.00 O ATOM 279 CB CYS A 19 -4.986 -11.594 -1.764 1.00 0.00 C ATOM 280 SG CYS A 19 -4.812 -10.427 -3.136 1.00 0.00 S ATOM 0 H CYS A 19 -2.320 -11.576 -2.718 1.00 0.00 H new ATOM 0 HA CYS A 19 -3.981 -13.337 -1.007 1.00 0.00 H new ATOM 0 HB2 CYS A 19 -5.972 -12.057 -1.790 1.00 0.00 H new ATOM 0 HB3 CYS A 19 -4.906 -11.068 -0.813 1.00 0.00 H new ATOM 0 HG CYS A 19 -4.450 -11.068 -4.207 1.00 0.00 H new ATOM 286 N ILE A 20 -4.283 -14.780 -2.989 1.00 0.00 N ATOM 287 CA ILE A 20 -4.469 -15.666 -4.136 1.00 0.00 C ATOM 288 C ILE A 20 -5.927 -15.735 -4.533 1.00 0.00 C ATOM 289 O ILE A 20 -6.816 -15.797 -3.685 1.00 0.00 O ATOM 290 CB ILE A 20 -3.982 -17.071 -3.812 1.00 0.00 C ATOM 291 CG1 ILE A 20 -2.487 -17.030 -3.535 1.00 0.00 C ATOM 292 CG2 ILE A 20 -4.254 -17.998 -5.004 1.00 0.00 C ATOM 293 CD1 ILE A 20 -2.062 -18.372 -2.964 1.00 0.00 C ATOM 0 H ILE A 20 -4.320 -15.248 -2.083 1.00 0.00 H new ATOM 0 HA ILE A 20 -3.888 -15.258 -4.963 1.00 0.00 H new ATOM 0 HB ILE A 20 -4.509 -17.447 -2.935 1.00 0.00 H new ATOM 0 HG12 ILE A 20 -1.938 -16.819 -4.453 1.00 0.00 H new ATOM 0 HG13 ILE A 20 -2.254 -16.229 -2.833 1.00 0.00 H new ATOM 0 HG21 ILE A 20 -3.905 -19.004 -4.770 1.00 0.00 H new ATOM 0 HG22 ILE A 20 -5.324 -18.024 -5.208 1.00 0.00 H new ATOM 0 HG23 ILE A 20 -3.726 -17.626 -5.882 1.00 0.00 H new ATOM 0 HD11 ILE A 20 -0.991 -18.358 -2.760 1.00 0.00 H new ATOM 0 HD12 ILE A 20 -2.605 -18.562 -2.038 1.00 0.00 H new ATOM 0 HD13 ILE A 20 -2.284 -19.160 -3.683 1.00 0.00 H new ATOM 305 N TYR A 21 -6.166 -15.727 -5.834 1.00 0.00 N ATOM 306 CA TYR A 21 -7.520 -15.792 -6.350 1.00 0.00 C ATOM 307 C TYR A 21 -7.543 -16.498 -7.701 1.00 0.00 C ATOM 308 O TYR A 21 -6.979 -16.011 -8.680 1.00 0.00 O ATOM 309 CB TYR A 21 -8.056 -14.378 -6.488 1.00 0.00 C ATOM 310 CG TYR A 21 -9.483 -14.421 -6.974 1.00 0.00 C ATOM 311 CD1 TYR A 21 -10.526 -14.641 -6.066 1.00 0.00 C ATOM 312 CD2 TYR A 21 -9.767 -14.237 -8.333 1.00 0.00 C ATOM 313 CE1 TYR A 21 -11.851 -14.679 -6.516 1.00 0.00 C ATOM 314 CE2 TYR A 21 -11.092 -14.274 -8.784 1.00 0.00 C ATOM 315 CZ TYR A 21 -12.134 -14.495 -7.875 1.00 0.00 C ATOM 316 OH TYR A 21 -13.440 -14.532 -8.319 1.00 0.00 O ATOM 0 H TYR A 21 -5.441 -15.676 -6.549 1.00 0.00 H new ATOM 0 HA TYR A 21 -8.146 -16.360 -5.662 1.00 0.00 H new ATOM 0 HB2 TYR A 21 -8.004 -13.864 -5.528 1.00 0.00 H new ATOM 0 HB3 TYR A 21 -7.440 -13.812 -7.187 1.00 0.00 H new ATOM 0 HD1 TYR A 21 -10.308 -14.781 -5.018 1.00 0.00 H new ATOM 0 HD2 TYR A 21 -8.963 -14.066 -9.034 1.00 0.00 H new ATOM 0 HE1 TYR A 21 -12.655 -14.850 -5.815 1.00 0.00 H new ATOM 0 HE2 TYR A 21 -11.310 -14.132 -9.832 1.00 0.00 H new ATOM 0 HH TYR A 21 -13.460 -14.385 -9.288 1.00 0.00 H new ATOM 326 N GLN A 22 -8.196 -17.650 -7.749 1.00 0.00 N ATOM 327 CA GLN A 22 -8.280 -18.411 -8.987 1.00 0.00 C ATOM 328 C GLN A 22 -6.895 -18.594 -9.603 1.00 0.00 C ATOM 329 O GLN A 22 -6.754 -18.627 -10.825 1.00 0.00 O ATOM 330 CB GLN A 22 -9.189 -17.688 -9.986 1.00 0.00 C ATOM 331 CG GLN A 22 -10.612 -17.606 -9.430 1.00 0.00 C ATOM 332 CD GLN A 22 -11.210 -19.003 -9.302 1.00 0.00 C ATOM 333 OE1 GLN A 22 -11.193 -19.777 -10.260 1.00 0.00 O ATOM 334 NE2 GLN A 22 -11.743 -19.373 -8.170 1.00 0.00 N ATOM 0 H GLN A 22 -8.671 -18.075 -6.953 1.00 0.00 H new ATOM 0 HA GLN A 22 -8.696 -19.392 -8.757 1.00 0.00 H new ATOM 0 HB2 GLN A 22 -8.807 -16.686 -10.180 1.00 0.00 H new ATOM 0 HB3 GLN A 22 -9.191 -18.218 -10.939 1.00 0.00 H new ATOM 0 HG2 GLN A 22 -10.602 -17.116 -8.456 1.00 0.00 H new ATOM 0 HG3 GLN A 22 -11.232 -16.996 -10.087 1.00 0.00 H new ATOM 0 HE21 GLN A 22 -11.756 -18.730 -7.378 1.00 0.00 H new ATOM 0 HE22 GLN A 22 -12.147 -20.305 -8.077 1.00 0.00 H new ATOM 343 N GLY A 23 -5.872 -18.720 -8.755 1.00 0.00 N ATOM 344 CA GLY A 23 -4.507 -18.907 -9.247 1.00 0.00 C ATOM 345 C GLY A 23 -3.785 -17.573 -9.438 1.00 0.00 C ATOM 346 O GLY A 23 -3.005 -17.417 -10.379 1.00 0.00 O ATOM 0 H GLY A 23 -5.961 -18.696 -7.739 1.00 0.00 H new ATOM 0 HA2 GLY A 23 -3.949 -19.525 -8.544 1.00 0.00 H new ATOM 0 HA3 GLY A 23 -4.533 -19.445 -10.194 1.00 0.00 H new ATOM 350 N ARG A 24 -4.049 -16.607 -8.556 1.00 0.00 N ATOM 351 CA ARG A 24 -3.412 -15.291 -8.667 1.00 0.00 C ATOM 352 C ARG A 24 -2.103 -15.256 -7.880 1.00 0.00 C ATOM 353 O ARG A 24 -2.037 -15.693 -6.731 1.00 0.00 O ATOM 354 CB ARG A 24 -4.353 -14.206 -8.138 1.00 0.00 C ATOM 355 CG ARG A 24 -3.834 -12.832 -8.562 1.00 0.00 C ATOM 356 CD ARG A 24 -4.783 -11.748 -8.053 1.00 0.00 C ATOM 357 NE ARG A 24 -6.094 -11.894 -8.676 1.00 0.00 N ATOM 358 CZ ARG A 24 -6.343 -11.404 -9.886 1.00 0.00 C ATOM 359 NH1 ARG A 24 -5.406 -10.771 -10.540 1.00 0.00 N ATOM 360 NH2 ARG A 24 -7.523 -11.554 -10.422 1.00 0.00 N ATOM 0 H ARG A 24 -4.689 -16.707 -7.768 1.00 0.00 H new ATOM 0 HA ARG A 24 -3.196 -15.105 -9.719 1.00 0.00 H new ATOM 0 HB2 ARG A 24 -5.360 -14.362 -8.525 1.00 0.00 H new ATOM 0 HB3 ARG A 24 -4.417 -14.263 -7.051 1.00 0.00 H new ATOM 0 HG2 ARG A 24 -2.833 -12.671 -8.162 1.00 0.00 H new ATOM 0 HG3 ARG A 24 -3.756 -12.781 -9.648 1.00 0.00 H new ATOM 0 HD2 ARG A 24 -4.877 -11.817 -6.969 1.00 0.00 H new ATOM 0 HD3 ARG A 24 -4.374 -10.762 -8.276 1.00 0.00 H new ATOM 0 HE ARG A 24 -6.835 -12.382 -8.173 1.00 0.00 H new ATOM 0 HH11 ARG A 24 -4.483 -10.653 -10.122 1.00 0.00 H new ATOM 0 HH12 ARG A 24 -5.597 -10.395 -11.469 1.00 0.00 H new ATOM 0 HH21 ARG A 24 -8.256 -12.048 -9.912 1.00 0.00 H new ATOM 0 HH22 ARG A 24 -7.713 -11.177 -11.351 1.00 0.00 H new ATOM 374 N LEU A 25 -1.057 -14.745 -8.532 1.00 0.00 N ATOM 375 CA LEU A 25 0.278 -14.655 -7.934 1.00 0.00 C ATOM 376 C LEU A 25 0.525 -13.279 -7.318 1.00 0.00 C ATOM 377 O LEU A 25 -0.170 -12.311 -7.628 1.00 0.00 O ATOM 378 CB LEU A 25 1.340 -14.914 -9.014 1.00 0.00 C ATOM 379 CG LEU A 25 1.421 -16.417 -9.343 1.00 0.00 C ATOM 380 CD1 LEU A 25 1.981 -17.211 -8.144 1.00 0.00 C ATOM 381 CD2 LEU A 25 0.028 -16.945 -9.715 1.00 0.00 C ATOM 0 H LEU A 25 -1.110 -14.383 -9.484 1.00 0.00 H new ATOM 0 HA LEU A 25 0.343 -15.404 -7.144 1.00 0.00 H new ATOM 0 HB2 LEU A 25 1.095 -14.351 -9.915 1.00 0.00 H new ATOM 0 HB3 LEU A 25 2.311 -14.558 -8.670 1.00 0.00 H new ATOM 0 HG LEU A 25 2.096 -16.549 -10.189 1.00 0.00 H new ATOM 0 HD11 LEU A 25 2.029 -18.270 -8.399 1.00 0.00 H new ATOM 0 HD12 LEU A 25 2.981 -16.850 -7.904 1.00 0.00 H new ATOM 0 HD13 LEU A 25 1.329 -17.075 -7.281 1.00 0.00 H new ATOM 0 HD21 LEU A 25 0.092 -18.008 -9.947 1.00 0.00 H new ATOM 0 HD22 LEU A 25 -0.653 -16.796 -8.877 1.00 0.00 H new ATOM 0 HD23 LEU A 25 -0.345 -16.406 -10.586 1.00 0.00 H new ATOM 393 N TRP A 26 1.547 -13.199 -6.455 1.00 0.00 N ATOM 394 CA TRP A 26 1.915 -11.934 -5.811 1.00 0.00 C ATOM 395 C TRP A 26 3.347 -11.575 -6.112 1.00 0.00 C ATOM 396 O TRP A 26 4.248 -12.412 -6.093 1.00 0.00 O ATOM 397 CB TRP A 26 1.779 -12.013 -4.303 1.00 0.00 C ATOM 398 CG TRP A 26 2.522 -13.213 -3.811 1.00 0.00 C ATOM 399 CD1 TRP A 26 1.988 -14.447 -3.655 1.00 0.00 C ATOM 400 CD2 TRP A 26 3.922 -13.321 -3.427 1.00 0.00 C ATOM 401 NE1 TRP A 26 2.968 -15.300 -3.182 1.00 0.00 N ATOM 402 CE2 TRP A 26 4.177 -14.654 -3.027 1.00 0.00 C ATOM 403 CE3 TRP A 26 4.984 -12.400 -3.379 1.00 0.00 C ATOM 404 CZ2 TRP A 26 5.440 -15.060 -2.597 1.00 0.00 C ATOM 405 CZ3 TRP A 26 6.256 -12.806 -2.948 1.00 0.00 C ATOM 406 CH2 TRP A 26 6.483 -14.132 -2.557 1.00 0.00 C ATOM 0 H TRP A 26 2.130 -13.992 -6.189 1.00 0.00 H new ATOM 0 HA TRP A 26 1.235 -11.180 -6.208 1.00 0.00 H new ATOM 0 HB2 TRP A 26 2.176 -11.109 -3.841 1.00 0.00 H new ATOM 0 HB3 TRP A 26 0.728 -12.080 -4.022 1.00 0.00 H new ATOM 0 HD1 TRP A 26 0.965 -14.720 -3.865 1.00 0.00 H new ATOM 0 HE1 TRP A 26 2.816 -16.287 -2.973 1.00 0.00 H new ATOM 0 HE3 TRP A 26 4.819 -11.375 -3.676 1.00 0.00 H new ATOM 0 HZ2 TRP A 26 5.610 -16.084 -2.297 1.00 0.00 H new ATOM 0 HZ3 TRP A 26 7.065 -12.092 -2.917 1.00 0.00 H new ATOM 0 HH2 TRP A 26 7.464 -14.437 -2.225 1.00 0.00 H new ATOM 417 N ALA A 27 3.529 -10.301 -6.365 1.00 0.00 N ATOM 418 CA ALA A 27 4.828 -9.738 -6.652 1.00 0.00 C ATOM 419 C ALA A 27 5.169 -8.778 -5.553 1.00 0.00 C ATOM 420 O ALA A 27 4.283 -8.289 -4.852 1.00 0.00 O ATOM 421 CB ALA A 27 4.805 -8.970 -7.968 1.00 0.00 C ATOM 0 H ALA A 27 2.771 -9.618 -6.378 1.00 0.00 H new ATOM 0 HA ALA A 27 5.560 -10.542 -6.725 1.00 0.00 H new ATOM 0 HB1 ALA A 27 5.793 -8.555 -8.164 1.00 0.00 H new ATOM 0 HB2 ALA A 27 4.527 -9.644 -8.778 1.00 0.00 H new ATOM 0 HB3 ALA A 27 4.078 -8.161 -7.904 1.00 0.00 H new ATOM 427 N PHE A 28 6.433 -8.471 -5.415 1.00 0.00 N ATOM 428 CA PHE A 28 6.807 -7.526 -4.405 1.00 0.00 C ATOM 429 C PHE A 28 6.404 -6.159 -4.939 1.00 0.00 C ATOM 430 O PHE A 28 7.058 -5.591 -5.811 1.00 0.00 O ATOM 431 CB PHE A 28 8.309 -7.598 -4.203 1.00 0.00 C ATOM 432 CG PHE A 28 8.707 -8.915 -3.575 1.00 0.00 C ATOM 433 CD1 PHE A 28 8.526 -9.117 -2.203 1.00 0.00 C ATOM 434 CD2 PHE A 28 9.281 -9.922 -4.362 1.00 0.00 C ATOM 435 CE1 PHE A 28 8.919 -10.327 -1.616 1.00 0.00 C ATOM 436 CE2 PHE A 28 9.669 -11.132 -3.775 1.00 0.00 C ATOM 437 CZ PHE A 28 9.490 -11.334 -2.401 1.00 0.00 C ATOM 0 H PHE A 28 7.198 -8.850 -5.973 1.00 0.00 H new ATOM 0 HA PHE A 28 6.325 -7.724 -3.448 1.00 0.00 H new ATOM 0 HB2 PHE A 28 8.815 -7.480 -5.161 1.00 0.00 H new ATOM 0 HB3 PHE A 28 8.634 -6.774 -3.567 1.00 0.00 H new ATOM 0 HD1 PHE A 28 8.084 -8.341 -1.596 1.00 0.00 H new ATOM 0 HD2 PHE A 28 9.424 -9.765 -5.421 1.00 0.00 H new ATOM 0 HE1 PHE A 28 8.781 -10.482 -0.556 1.00 0.00 H new ATOM 0 HE2 PHE A 28 10.107 -11.910 -4.382 1.00 0.00 H new ATOM 0 HZ PHE A 28 9.793 -12.266 -1.948 1.00 0.00 H new ATOM 447 N CYS A 29 5.271 -5.674 -4.447 1.00 0.00 N ATOM 448 CA CYS A 29 4.704 -4.409 -4.904 1.00 0.00 C ATOM 449 C CYS A 29 4.157 -3.619 -3.719 1.00 0.00 C ATOM 450 O CYS A 29 4.335 -4.015 -2.569 1.00 0.00 O ATOM 451 CB CYS A 29 3.573 -4.709 -5.897 1.00 0.00 C ATOM 452 SG CYS A 29 3.193 -3.220 -6.859 1.00 0.00 S ATOM 0 H CYS A 29 4.722 -6.141 -3.725 1.00 0.00 H new ATOM 0 HA CYS A 29 5.478 -3.813 -5.389 1.00 0.00 H new ATOM 0 HB2 CYS A 29 3.867 -5.519 -6.564 1.00 0.00 H new ATOM 0 HB3 CYS A 29 2.685 -5.044 -5.361 1.00 0.00 H new ATOM 0 HG CYS A 29 4.190 -2.389 -6.785 1.00 0.00 H new ATOM 458 N CYS A 30 3.486 -2.506 -4.013 1.00 0.00 N ATOM 459 CA CYS A 30 2.898 -1.660 -2.972 1.00 0.00 C ATOM 460 C CYS A 30 3.955 -0.743 -2.364 1.00 0.00 C ATOM 461 O CYS A 30 4.652 -0.092 -3.125 1.00 0.00 O ATOM 462 CB CYS A 30 2.244 -2.515 -1.870 1.00 0.00 C ATOM 463 SG CYS A 30 1.513 -4.006 -2.592 1.00 0.00 S ATOM 464 OXT CYS A 30 4.050 -0.703 -1.149 1.00 0.00 O ATOM 0 H CYS A 30 3.335 -2.168 -4.963 1.00 0.00 H new ATOM 0 HA CYS A 30 2.126 -1.047 -3.437 1.00 0.00 H new ATOM 0 HB2 CYS A 30 2.988 -2.791 -1.123 1.00 0.00 H new ATOM 0 HB3 CYS A 30 1.476 -1.936 -1.357 1.00 0.00 H new ATOM 0 HG CYS A 30 2.433 -4.913 -2.738 1.00 0.00 H new