USER MOD reduce.3.24.130724 H: found=0, std=0, add=240, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 240 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 Single : A 3 THR OG1 : rot 180:sc= 0 USER MOD Single : A 16 HIS : no HE2:sc= -2.34 K(o=-2.3,f=-3.6!) USER MOD Single : A 17 SER OG : rot 60:sc= 0.344 USER MOD Single : A 19 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 23 GLN : amide:sc= -2.55 K(o=-2.5,f=-5.3!) USER MOD Single : A 24 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 26 SER OG : rot 180:sc= 0 USER MOD Single : A 27 THR OG1 : rot 180:sc= -0.599 USER MOD Single : A 28 TYR OH : rot 30:sc= 1.2 USER MOD ----------------------------------------------------------------- ATOM 12 N CYS A 2 0.470 -0.240 -1.431 1.00 62.13 N ATOM 13 CA CYS A 2 -0.102 -0.417 -2.760 1.00 73.53 C ATOM 14 C CYS A 2 -0.811 0.853 -3.221 1.00 74.20 C ATOM 15 O CYS A 2 -0.443 1.451 -4.233 1.00 15.35 O ATOM 16 CB CYS A 2 -1.083 -1.592 -2.763 1.00 41.25 C ATOM 17 SG CYS A 2 -0.384 -3.146 -2.121 1.00 25.33 S ATOM 0 HA CYS A 2 0.712 -0.629 -3.453 1.00 73.53 H new ATOM 0 HB2 CYS A 2 -1.955 -1.325 -2.166 1.00 41.25 H new ATOM 0 HB3 CYS A 2 -1.432 -1.757 -3.782 1.00 41.25 H new ATOM 22 N THR A 3 -1.831 1.260 -2.471 1.00 72.14 N ATOM 23 CA THR A 3 -2.593 2.458 -2.802 1.00 63.42 C ATOM 24 C THR A 3 -1.729 3.708 -2.683 1.00 55.41 C ATOM 25 O THR A 3 -1.646 4.318 -1.617 1.00 1.43 O ATOM 26 CB THR A 3 -3.825 2.609 -1.891 1.00 10.44 C ATOM 27 OG1 THR A 3 -4.551 1.376 -1.838 1.00 44.13 O ATOM 28 CG2 THR A 3 -4.736 3.719 -2.393 1.00 74.01 C ATOM 0 H THR A 3 -2.148 0.777 -1.630 1.00 72.14 H new ATOM 0 HA THR A 3 -2.926 2.347 -3.834 1.00 63.42 H new ATOM 0 HB THR A 3 -3.479 2.869 -0.890 1.00 10.44 H new ATOM 0 HG1 THR A 3 -5.332 1.481 -1.255 1.00 44.13 H new ATOM 0 HG21 THR A 3 -5.599 3.807 -1.734 1.00 74.01 H new ATOM 0 HG22 THR A 3 -4.189 4.662 -2.403 1.00 74.01 H new ATOM 0 HG23 THR A 3 -5.073 3.484 -3.403 1.00 74.01 H new ATOM 36 N CYS A 4 -1.089 4.086 -3.784 1.00 42.52 N ATOM 37 CA CYS A 4 -0.231 5.265 -3.804 1.00 14.41 C ATOM 38 C CYS A 4 -1.053 6.539 -3.623 1.00 20.44 C ATOM 39 O CYS A 4 -1.484 7.155 -4.597 1.00 12.31 O ATOM 40 CB CYS A 4 0.549 5.332 -5.118 1.00 4.01 C ATOM 41 SG CYS A 4 2.211 4.590 -5.034 1.00 1.42 S ATOM 0 H CYS A 4 -1.148 3.593 -4.675 1.00 42.52 H new ATOM 0 HA CYS A 4 0.472 5.186 -2.975 1.00 14.41 H new ATOM 0 HB2 CYS A 4 -0.024 4.826 -5.895 1.00 4.01 H new ATOM 0 HB3 CYS A 4 0.643 6.375 -5.420 1.00 4.01 H new ATOM 46 N ARG A 5 -1.265 6.926 -2.369 1.00 60.21 N ATOM 47 CA ARG A 5 -2.035 8.124 -2.060 1.00 12.44 C ATOM 48 C ARG A 5 -1.352 8.943 -0.968 1.00 61.10 C ATOM 49 O ARG A 5 -0.409 8.477 -0.327 1.00 54.23 O ATOM 50 CB ARG A 5 -3.451 7.747 -1.619 1.00 4.15 C ATOM 51 CG ARG A 5 -3.520 7.187 -0.207 1.00 63.34 C ATOM 52 CD ARG A 5 -4.844 6.484 0.049 1.00 63.24 C ATOM 53 NE ARG A 5 -5.976 7.403 -0.031 1.00 3.12 N ATOM 54 CZ ARG A 5 -7.160 7.160 0.519 1.00 31.32 C ATOM 55 NH1 ARG A 5 -7.366 6.032 1.186 1.00 51.24 N ATOM 56 NH2 ARG A 5 -8.141 8.046 0.404 1.00 73.53 N ATOM 0 H ARG A 5 -0.914 6.427 -1.551 1.00 60.21 H new ATOM 0 HA ARG A 5 -2.093 8.731 -2.963 1.00 12.44 H new ATOM 0 HB2 ARG A 5 -4.089 8.628 -1.683 1.00 4.15 H new ATOM 0 HB3 ARG A 5 -3.855 7.010 -2.313 1.00 4.15 H new ATOM 0 HG2 ARG A 5 -2.699 6.487 -0.051 1.00 63.34 H new ATOM 0 HG3 ARG A 5 -3.391 7.995 0.513 1.00 63.34 H new ATOM 0 HD2 ARG A 5 -4.976 5.683 -0.678 1.00 63.24 H new ATOM 0 HD3 ARG A 5 -4.823 6.020 1.035 1.00 63.24 H new ATOM 0 HE ARG A 5 -5.850 8.280 -0.537 1.00 3.12 H new ATOM 0 HH11 ARG A 5 -6.614 5.349 1.277 1.00 51.24 H new ATOM 0 HH12 ARG A 5 -8.276 5.848 1.608 1.00 51.24 H new ATOM 0 HH21 ARG A 5 -7.986 8.915 -0.107 1.00 73.53 H new ATOM 0 HH22 ARG A 5 -9.050 7.858 0.827 1.00 73.53 H new ATOM 70 N ARG A 6 -1.833 10.164 -0.763 1.00 13.52 N ATOM 71 CA ARG A 6 -1.268 11.048 0.250 1.00 50.34 C ATOM 72 C ARG A 6 -2.323 11.438 1.281 1.00 24.03 C ATOM 73 O ARG A 6 -3.088 12.379 1.076 1.00 74.05 O ATOM 74 CB ARG A 6 -0.691 12.305 -0.405 1.00 24.22 C ATOM 75 CG ARG A 6 -1.187 12.536 -1.823 1.00 12.25 C ATOM 76 CD ARG A 6 -0.668 13.849 -2.387 1.00 54.41 C ATOM 77 NE ARG A 6 -1.512 14.352 -3.468 1.00 71.32 N ATOM 78 CZ ARG A 6 -1.225 15.435 -4.182 1.00 32.14 C ATOM 79 NH1 ARG A 6 -0.122 16.125 -3.930 1.00 3.41 N ATOM 80 NH2 ARG A 6 -2.043 15.829 -5.150 1.00 3.14 N ATOM 0 H ARG A 6 -2.613 10.564 -1.285 1.00 13.52 H new ATOM 0 HA ARG A 6 -0.468 10.511 0.760 1.00 50.34 H new ATOM 0 HB2 ARG A 6 -0.945 13.172 0.205 1.00 24.22 H new ATOM 0 HB3 ARG A 6 0.396 12.231 -0.417 1.00 24.22 H new ATOM 0 HG2 ARG A 6 -0.866 11.712 -2.461 1.00 12.25 H new ATOM 0 HG3 ARG A 6 -2.277 12.540 -1.832 1.00 12.25 H new ATOM 0 HD2 ARG A 6 -0.618 14.591 -1.590 1.00 54.41 H new ATOM 0 HD3 ARG A 6 0.348 13.709 -2.756 1.00 54.41 H new ATOM 0 HE ARG A 6 -2.369 13.844 -3.687 1.00 71.32 H new ATOM 0 HH11 ARG A 6 0.509 15.825 -3.187 1.00 3.41 H new ATOM 0 HH12 ARG A 6 0.096 16.956 -4.479 1.00 3.41 H new ATOM 0 HH21 ARG A 6 -2.893 15.300 -5.346 1.00 3.14 H new ATOM 0 HH22 ARG A 6 -1.822 16.661 -5.698 1.00 3.14 H new ATOM 94 N ALA A 7 -2.356 10.707 2.391 1.00 41.22 N ATOM 95 CA ALA A 7 -3.315 10.977 3.455 1.00 41.12 C ATOM 96 C ALA A 7 -2.745 10.598 4.817 1.00 24.32 C ATOM 97 O ALA A 7 -1.631 10.082 4.912 1.00 20.33 O ATOM 98 CB ALA A 7 -4.614 10.228 3.197 1.00 21.00 C ATOM 0 H ALA A 7 -1.730 9.924 2.576 1.00 41.22 H new ATOM 0 HA ALA A 7 -3.521 12.047 3.462 1.00 41.12 H new ATOM 0 HB1 ALA A 7 -5.321 10.439 3.999 1.00 21.00 H new ATOM 0 HB2 ALA A 7 -5.038 10.551 2.246 1.00 21.00 H new ATOM 0 HB3 ALA A 7 -4.415 9.157 3.161 1.00 21.00 H new ATOM 104 N TRP A 8 -3.514 10.857 5.868 1.00 1.01 N ATOM 105 CA TRP A 8 -3.084 10.543 7.226 1.00 62.10 C ATOM 106 C TRP A 8 -3.605 9.177 7.660 1.00 52.50 C ATOM 107 O TRP A 8 -3.039 8.541 8.549 1.00 13.13 O ATOM 108 CB TRP A 8 -3.568 11.620 8.198 1.00 22.02 C ATOM 109 CG TRP A 8 -2.458 12.261 8.975 1.00 21.45 C ATOM 110 CD1 TRP A 8 -1.670 13.301 8.573 1.00 64.40 C ATOM 111 CD2 TRP A 8 -2.013 11.901 10.288 1.00 44.51 C ATOM 112 NE1 TRP A 8 -0.761 13.610 9.556 1.00 22.43 N ATOM 113 CE2 TRP A 8 -0.951 12.766 10.619 1.00 51.51 C ATOM 114 CE3 TRP A 8 -2.408 10.935 11.217 1.00 53.15 C ATOM 115 CZ2 TRP A 8 -0.282 12.691 11.838 1.00 53.13 C ATOM 116 CZ3 TRP A 8 -1.743 10.861 12.426 1.00 52.44 C ATOM 117 CH2 TRP A 8 -0.691 11.735 12.728 1.00 45.41 C ATOM 0 H TRP A 8 -4.438 11.284 5.806 1.00 1.01 H new ATOM 0 HA TRP A 8 -1.994 10.516 7.238 1.00 62.10 H new ATOM 0 HB2 TRP A 8 -4.103 12.389 7.640 1.00 22.02 H new ATOM 0 HB3 TRP A 8 -4.281 11.177 8.894 1.00 22.02 H new ATOM 0 HD1 TRP A 8 -1.749 13.807 7.622 1.00 64.40 H new ATOM 0 HE1 TRP A 8 -0.059 14.348 9.503 1.00 22.43 H new ATOM 0 HE3 TRP A 8 -3.219 10.258 10.994 1.00 53.15 H new ATOM 0 HZ2 TRP A 8 0.530 13.363 12.073 1.00 53.13 H new ATOM 0 HZ3 TRP A 8 -2.039 10.117 13.150 1.00 52.44 H new ATOM 0 HH2 TRP A 8 -0.192 11.653 13.683 1.00 45.41 H new ATOM 128 N ILE A 9 -4.686 8.733 7.027 1.00 2.12 N ATOM 129 CA ILE A 9 -5.282 7.442 7.348 1.00 4.12 C ATOM 130 C ILE A 9 -5.368 6.554 6.112 1.00 71.04 C ATOM 131 O ILE A 9 -5.002 6.966 5.011 1.00 43.24 O ATOM 132 CB ILE A 9 -6.690 7.606 7.948 1.00 34.14 C ATOM 133 CG1 ILE A 9 -7.609 8.328 6.960 1.00 3.24 C ATOM 134 CG2 ILE A 9 -6.620 8.364 9.266 1.00 71.33 C ATOM 135 CD1 ILE A 9 -8.344 7.394 6.025 1.00 42.01 C ATOM 0 H ILE A 9 -5.167 9.248 6.289 1.00 2.12 H new ATOM 0 HA ILE A 9 -4.634 6.970 8.087 1.00 4.12 H new ATOM 0 HB ILE A 9 -7.103 6.616 8.142 1.00 34.14 H new ATOM 0 HG12 ILE A 9 -8.337 8.918 7.518 1.00 3.24 H new ATOM 0 HG13 ILE A 9 -7.017 9.028 6.370 1.00 3.24 H new ATOM 0 HG21 ILE A 9 -7.624 8.472 9.678 1.00 71.33 H new ATOM 0 HG22 ILE A 9 -5.996 7.813 9.970 1.00 71.33 H new ATOM 0 HG23 ILE A 9 -6.190 9.351 9.096 1.00 71.33 H new ATOM 0 HD11 ILE A 9 -8.976 7.975 5.353 1.00 42.01 H new ATOM 0 HD12 ILE A 9 -7.623 6.822 5.441 1.00 42.01 H new ATOM 0 HD13 ILE A 9 -8.963 6.711 6.606 1.00 42.01 H new ATOM 147 N CYS A 10 -5.857 5.333 6.300 1.00 22.21 N ATOM 148 CA CYS A 10 -5.994 4.385 5.201 1.00 43.23 C ATOM 149 C CYS A 10 -7.452 3.978 5.012 1.00 52.01 C ATOM 150 O CYS A 10 -8.286 4.190 5.893 1.00 45.11 O ATOM 151 CB CYS A 10 -5.136 3.145 5.459 1.00 42.02 C ATOM 152 SG CYS A 10 -3.449 3.515 6.040 1.00 54.20 S ATOM 0 H CYS A 10 -6.165 4.976 7.205 1.00 22.21 H new ATOM 0 HA CYS A 10 -5.650 4.873 4.289 1.00 43.23 H new ATOM 0 HB2 CYS A 10 -5.634 2.519 6.199 1.00 42.02 H new ATOM 0 HB3 CYS A 10 -5.073 2.563 4.540 1.00 42.02 H new ATOM 157 N ARG A 11 -7.752 3.392 3.857 1.00 14.15 N ATOM 158 CA ARG A 11 -9.110 2.956 3.552 1.00 23.14 C ATOM 159 C ARG A 11 -9.673 2.100 4.683 1.00 1.12 C ATOM 160 O ARG A 11 -10.509 2.557 5.463 1.00 24.32 O ATOM 161 CB ARG A 11 -9.132 2.167 2.242 1.00 53.33 C ATOM 162 CG ARG A 11 -8.751 2.996 1.026 1.00 75.13 C ATOM 163 CD ARG A 11 -9.879 3.928 0.611 1.00 33.13 C ATOM 164 NE ARG A 11 -11.035 3.195 0.102 1.00 54.43 N ATOM 165 CZ ARG A 11 -12.102 3.783 -0.430 1.00 23.22 C ATOM 166 NH1 ARG A 11 -12.158 5.104 -0.521 1.00 51.31 N ATOM 167 NH2 ARG A 11 -13.114 3.048 -0.872 1.00 33.13 N ATOM 0 H ARG A 11 -7.074 3.208 3.118 1.00 14.15 H new ATOM 0 HA ARG A 11 -9.735 3.843 3.445 1.00 23.14 H new ATOM 0 HB2 ARG A 11 -8.448 1.323 2.325 1.00 53.33 H new ATOM 0 HB3 ARG A 11 -10.130 1.755 2.092 1.00 53.33 H new ATOM 0 HG2 ARG A 11 -7.858 3.580 1.248 1.00 75.13 H new ATOM 0 HG3 ARG A 11 -8.501 2.334 0.197 1.00 75.13 H new ATOM 0 HD2 ARG A 11 -10.181 4.534 1.465 1.00 33.13 H new ATOM 0 HD3 ARG A 11 -9.519 4.614 -0.155 1.00 33.13 H new ATOM 0 HE ARG A 11 -11.023 2.177 0.158 1.00 54.43 H new ATOM 0 HH11 ARG A 11 -11.381 5.672 -0.182 1.00 51.31 H new ATOM 0 HH12 ARG A 11 -12.978 5.553 -0.930 1.00 51.31 H new ATOM 0 HH21 ARG A 11 -13.074 2.031 -0.804 1.00 33.13 H new ATOM 0 HH22 ARG A 11 -13.932 3.500 -1.280 1.00 33.13 H new ATOM 181 N TRP A 12 -9.210 0.858 4.765 1.00 41.14 N ATOM 182 CA TRP A 12 -9.668 -0.062 5.800 1.00 40.23 C ATOM 183 C TRP A 12 -8.877 -1.365 5.759 1.00 53.22 C ATOM 184 O TRP A 12 -8.664 -1.939 4.692 1.00 30.20 O ATOM 185 CB TRP A 12 -11.160 -0.351 5.630 1.00 53.11 C ATOM 186 CG TRP A 12 -12.018 0.332 6.652 1.00 23.33 C ATOM 187 CD1 TRP A 12 -12.984 1.268 6.418 1.00 30.03 C ATOM 188 CD2 TRP A 12 -11.984 0.132 8.070 1.00 54.24 C ATOM 189 NE1 TRP A 12 -13.553 1.663 7.605 1.00 74.40 N ATOM 190 CE2 TRP A 12 -12.958 0.980 8.633 1.00 73.03 C ATOM 191 CE3 TRP A 12 -11.228 -0.681 8.918 1.00 73.43 C ATOM 192 CZ2 TRP A 12 -13.193 1.036 10.004 1.00 44.40 C ATOM 193 CZ3 TRP A 12 -11.462 -0.624 10.278 1.00 21.05 C ATOM 194 CH2 TRP A 12 -12.438 0.229 10.811 1.00 43.12 C ATOM 0 H TRP A 12 -8.518 0.465 4.127 1.00 41.14 H new ATOM 0 HA TRP A 12 -9.505 0.410 6.769 1.00 40.23 H new ATOM 0 HB2 TRP A 12 -11.473 -0.036 4.635 1.00 53.11 H new ATOM 0 HB3 TRP A 12 -11.323 -1.427 5.690 1.00 53.11 H new ATOM 0 HD1 TRP A 12 -13.260 1.643 5.444 1.00 30.03 H new ATOM 0 HE1 TRP A 12 -14.298 2.353 7.705 1.00 74.40 H new ATOM 0 HE3 TRP A 12 -10.474 -1.342 8.517 1.00 73.43 H new ATOM 0 HZ2 TRP A 12 -13.945 1.693 10.416 1.00 44.40 H new ATOM 0 HZ3 TRP A 12 -10.883 -1.248 10.943 1.00 21.05 H new ATOM 0 HH2 TRP A 12 -12.597 0.250 11.879 1.00 43.12 H new ATOM 205 N GLY A 13 -8.444 -1.827 6.928 1.00 14.32 N ATOM 206 CA GLY A 13 -7.682 -3.059 7.003 1.00 70.24 C ATOM 207 C GLY A 13 -6.506 -3.072 6.046 1.00 30.13 C ATOM 208 O GLY A 13 -6.207 -4.097 5.435 1.00 72.14 O ATOM 0 H GLY A 13 -8.608 -1.369 7.825 1.00 14.32 H new ATOM 0 HA2 GLY A 13 -7.319 -3.197 8.022 1.00 70.24 H new ATOM 0 HA3 GLY A 13 -8.337 -3.902 6.781 1.00 70.24 H new ATOM 212 N GLU A 14 -5.838 -1.930 5.916 1.00 14.11 N ATOM 213 CA GLU A 14 -4.690 -1.814 5.025 1.00 71.42 C ATOM 214 C GLU A 14 -3.406 -2.233 5.735 1.00 61.11 C ATOM 215 O GLU A 14 -3.304 -2.146 6.959 1.00 72.23 O ATOM 216 CB GLU A 14 -4.557 -0.379 4.511 1.00 33.23 C ATOM 217 CG GLU A 14 -5.788 0.119 3.772 1.00 2.23 C ATOM 218 CD GLU A 14 -5.439 0.916 2.530 1.00 74.31 C ATOM 219 OE1 GLU A 14 -4.438 0.573 1.868 1.00 64.44 O ATOM 220 OE2 GLU A 14 -6.167 1.882 2.220 1.00 34.41 O ATOM 0 H GLU A 14 -6.072 -1.073 6.416 1.00 14.11 H new ATOM 0 HA GLU A 14 -4.851 -2.481 4.178 1.00 71.42 H new ATOM 0 HB2 GLU A 14 -4.357 0.283 5.354 1.00 33.23 H new ATOM 0 HB3 GLU A 14 -3.695 -0.318 3.846 1.00 33.23 H new ATOM 0 HG2 GLU A 14 -6.408 -0.732 3.491 1.00 2.23 H new ATOM 0 HG3 GLU A 14 -6.383 0.739 4.442 1.00 2.23 H new ATOM 227 N ARG A 15 -2.428 -2.688 4.958 1.00 54.02 N ATOM 228 CA ARG A 15 -1.152 -3.122 5.512 1.00 65.05 C ATOM 229 C ARG A 15 -0.316 -1.925 5.956 1.00 54.33 C ATOM 230 O ARG A 15 0.127 -1.855 7.103 1.00 54.54 O ATOM 231 CB ARG A 15 -0.377 -3.943 4.479 1.00 24.24 C ATOM 232 CG ARG A 15 -1.240 -4.936 3.719 1.00 62.34 C ATOM 233 CD ARG A 15 -1.963 -5.884 4.663 1.00 52.40 C ATOM 234 NE ARG A 15 -2.318 -7.141 4.011 1.00 61.30 N ATOM 235 CZ ARG A 15 -1.459 -8.135 3.815 1.00 21.41 C ATOM 236 NH1 ARG A 15 -0.202 -8.019 4.219 1.00 5.24 N ATOM 237 NH2 ARG A 15 -1.857 -9.249 3.214 1.00 32.42 N ATOM 0 H ARG A 15 -2.496 -2.765 3.943 1.00 54.02 H new ATOM 0 HA ARG A 15 -1.356 -3.744 6.383 1.00 65.05 H new ATOM 0 HB2 ARG A 15 0.094 -3.265 3.767 1.00 24.24 H new ATOM 0 HB3 ARG A 15 0.425 -4.483 4.983 1.00 24.24 H new ATOM 0 HG2 ARG A 15 -1.969 -4.397 3.114 1.00 62.34 H new ATOM 0 HG3 ARG A 15 -0.617 -5.510 3.032 1.00 62.34 H new ATOM 0 HD2 ARG A 15 -1.329 -6.090 5.526 1.00 52.40 H new ATOM 0 HD3 ARG A 15 -2.866 -5.403 5.038 1.00 52.40 H new ATOM 0 HE ARG A 15 -3.278 -7.263 3.688 1.00 61.30 H new ATOM 0 HH11 ARG A 15 0.108 -7.165 4.682 1.00 5.24 H new ATOM 0 HH12 ARG A 15 0.455 -8.784 4.067 1.00 5.24 H new ATOM 0 HH21 ARG A 15 -2.824 -9.343 2.902 1.00 32.42 H new ATOM 0 HH22 ARG A 15 -1.196 -10.012 3.064 1.00 32.42 H new ATOM 251 N HIS A 16 -0.105 -0.985 5.040 1.00 43.13 N ATOM 252 CA HIS A 16 0.677 0.210 5.337 1.00 64.11 C ATOM 253 C HIS A 16 2.091 -0.161 5.774 1.00 22.02 C ATOM 254 O HIS A 16 2.309 -0.583 6.910 1.00 65.44 O ATOM 255 CB HIS A 16 -0.007 1.035 6.428 1.00 65.51 C ATOM 256 CG HIS A 16 0.922 1.965 7.146 1.00 32.22 C ATOM 257 ND1 HIS A 16 1.059 1.980 8.518 1.00 1.11 N ATOM 258 CD2 HIS A 16 1.764 2.914 6.675 1.00 54.13 C ATOM 259 CE1 HIS A 16 1.944 2.900 8.860 1.00 73.24 C ATOM 260 NE2 HIS A 16 2.387 3.481 7.759 1.00 33.22 N ATOM 0 H HIS A 16 -0.464 -1.028 4.086 1.00 43.13 H new ATOM 0 HA HIS A 16 0.742 0.807 4.428 1.00 64.11 H new ATOM 0 HB2 HIS A 16 -0.815 1.615 5.981 1.00 65.51 H new ATOM 0 HB3 HIS A 16 -0.462 0.359 7.152 1.00 65.51 H new ATOM 0 HD1 HIS A 16 0.556 1.375 9.167 1.00 1.11 H new ATOM 0 HD2 HIS A 16 1.917 3.177 5.639 1.00 54.13 H new ATOM 0 HE1 HIS A 16 2.253 3.137 9.868 1.00 73.24 H new ATOM 268 N SER A 17 3.048 -0.001 4.865 1.00 12.13 N ATOM 269 CA SER A 17 4.440 -0.323 5.156 1.00 71.43 C ATOM 270 C SER A 17 5.340 0.048 3.981 1.00 0.23 C ATOM 271 O SER A 17 6.102 -0.779 3.483 1.00 40.15 O ATOM 272 CB SER A 17 4.585 -1.813 5.473 1.00 70.02 C ATOM 273 OG SER A 17 4.276 -2.608 4.341 1.00 51.20 O ATOM 0 H SER A 17 2.885 0.350 3.921 1.00 12.13 H new ATOM 0 HA SER A 17 4.748 0.258 6.025 1.00 71.43 H new ATOM 0 HB2 SER A 17 5.604 -2.021 5.800 1.00 70.02 H new ATOM 0 HB3 SER A 17 3.925 -2.078 6.299 1.00 70.02 H new ATOM 0 HG SER A 17 4.880 -2.377 3.605 1.00 51.20 H new ATOM 279 N GLY A 18 5.245 1.300 3.544 1.00 4.51 N ATOM 280 CA GLY A 18 6.056 1.761 2.432 1.00 53.12 C ATOM 281 C GLY A 18 5.280 2.648 1.478 1.00 63.23 C ATOM 282 O GLY A 18 4.080 2.460 1.280 1.00 14.23 O ATOM 0 H GLY A 18 4.621 2.003 3.940 1.00 4.51 H new ATOM 0 HA2 GLY A 18 6.916 2.310 2.816 1.00 53.12 H new ATOM 0 HA3 GLY A 18 6.445 0.900 1.888 1.00 53.12 H new ATOM 286 N LYS A 19 5.967 3.618 0.885 1.00 52.54 N ATOM 287 CA LYS A 19 5.336 4.539 -0.054 1.00 61.10 C ATOM 288 C LYS A 19 6.142 4.636 -1.345 1.00 42.43 C ATOM 289 O LYS A 19 7.325 4.294 -1.379 1.00 35.05 O ATOM 290 CB LYS A 19 5.194 5.926 0.577 1.00 24.11 C ATOM 291 CG LYS A 19 6.523 6.570 0.934 1.00 13.14 C ATOM 292 CD LYS A 19 7.022 6.102 2.291 1.00 2.51 C ATOM 293 CE LYS A 19 7.907 7.150 2.951 1.00 73.54 C ATOM 294 NZ LYS A 19 9.303 7.099 2.436 1.00 3.44 N ATOM 0 H LYS A 19 6.961 3.787 1.038 1.00 52.54 H new ATOM 0 HA LYS A 19 4.345 4.153 -0.293 1.00 61.10 H new ATOM 0 HB2 LYS A 19 4.658 6.577 -0.114 1.00 24.11 H new ATOM 0 HB3 LYS A 19 4.585 5.846 1.477 1.00 24.11 H new ATOM 0 HG2 LYS A 19 7.262 6.329 0.170 1.00 13.14 H new ATOM 0 HG3 LYS A 19 6.413 7.654 0.940 1.00 13.14 H new ATOM 0 HD2 LYS A 19 6.172 5.883 2.937 1.00 2.51 H new ATOM 0 HD3 LYS A 19 7.581 5.174 2.174 1.00 2.51 H new ATOM 0 HE2 LYS A 19 7.490 8.141 2.774 1.00 73.54 H new ATOM 0 HE3 LYS A 19 7.912 6.994 4.030 1.00 73.54 H new ATOM 0 HZ1 LYS A 19 9.875 7.828 2.909 1.00 3.44 H new ATOM 0 HZ2 LYS A 19 9.710 6.161 2.628 1.00 3.44 H new ATOM 0 HZ3 LYS A 19 9.301 7.273 1.411 1.00 3.44 H new ATOM 308 N CYS A 20 5.496 5.107 -2.407 1.00 32.41 N ATOM 309 CA CYS A 20 6.152 5.250 -3.701 1.00 1.54 C ATOM 310 C CYS A 20 6.668 6.674 -3.894 1.00 31.43 C ATOM 311 O CYS A 20 6.607 7.496 -2.979 1.00 51.12 O ATOM 312 CB CYS A 20 5.185 4.889 -4.830 1.00 12.43 C ATOM 313 SG CYS A 20 3.665 5.893 -4.856 1.00 33.11 S ATOM 0 H CYS A 20 4.518 5.396 -2.396 1.00 32.41 H new ATOM 0 HA CYS A 20 7.001 4.567 -3.727 1.00 1.54 H new ATOM 0 HB2 CYS A 20 5.699 5.002 -5.784 1.00 12.43 H new ATOM 0 HB3 CYS A 20 4.912 3.838 -4.738 1.00 12.43 H new ATOM 318 N ILE A 21 7.175 6.956 -5.089 1.00 11.11 N ATOM 319 CA ILE A 21 7.700 8.279 -5.402 1.00 53.42 C ATOM 320 C ILE A 21 7.151 8.788 -6.731 1.00 13.23 C ATOM 321 O ILE A 21 7.754 9.646 -7.376 1.00 13.24 O ATOM 322 CB ILE A 21 9.239 8.275 -5.464 1.00 34.34 C ATOM 323 CG1 ILE A 21 9.779 9.703 -5.364 1.00 61.32 C ATOM 324 CG2 ILE A 21 9.715 7.610 -6.746 1.00 44.14 C ATOM 325 CD1 ILE A 21 11.135 9.791 -4.699 1.00 70.43 C ATOM 0 H ILE A 21 7.233 6.286 -5.856 1.00 11.11 H new ATOM 0 HA ILE A 21 7.379 8.943 -4.600 1.00 53.42 H new ATOM 0 HB ILE A 21 9.621 7.703 -4.618 1.00 34.34 H new ATOM 0 HG12 ILE A 21 9.846 10.128 -6.365 1.00 61.32 H new ATOM 0 HG13 ILE A 21 9.069 10.313 -4.805 1.00 61.32 H new ATOM 0 HG21 ILE A 21 10.805 7.615 -6.775 1.00 44.14 H new ATOM 0 HG22 ILE A 21 9.356 6.581 -6.777 1.00 44.14 H new ATOM 0 HG23 ILE A 21 9.326 8.157 -7.605 1.00 44.14 H new ATOM 0 HD11 ILE A 21 11.456 10.832 -4.663 1.00 70.43 H new ATOM 0 HD12 ILE A 21 11.069 9.396 -3.685 1.00 70.43 H new ATOM 0 HD13 ILE A 21 11.858 9.208 -5.269 1.00 70.43 H new ATOM 337 N ASP A 22 6.003 8.255 -7.133 1.00 75.21 N ATOM 338 CA ASP A 22 5.370 8.657 -8.384 1.00 35.42 C ATOM 339 C ASP A 22 4.765 10.052 -8.263 1.00 44.22 C ATOM 340 O ASP A 22 5.231 10.997 -8.900 1.00 21.13 O ATOM 341 CB ASP A 22 4.287 7.651 -8.778 1.00 72.04 C ATOM 342 CG ASP A 22 3.422 8.149 -9.919 1.00 52.43 C ATOM 343 OD1 ASP A 22 3.956 8.331 -11.033 1.00 63.00 O ATOM 344 OD2 ASP A 22 2.210 8.359 -9.698 1.00 64.24 O ATOM 0 H ASP A 22 5.491 7.543 -6.611 1.00 75.21 H new ATOM 0 HA ASP A 22 6.136 8.678 -9.160 1.00 35.42 H new ATOM 0 HB2 ASP A 22 4.756 6.710 -9.066 1.00 72.04 H new ATOM 0 HB3 ASP A 22 3.657 7.442 -7.913 1.00 72.04 H new ATOM 349 N GLN A 23 3.726 10.173 -7.444 1.00 31.32 N ATOM 350 CA GLN A 23 3.057 11.453 -7.242 1.00 23.31 C ATOM 351 C GLN A 23 4.029 12.494 -6.697 1.00 40.42 C ATOM 352 O GLN A 23 3.810 13.698 -6.839 1.00 61.31 O ATOM 353 CB GLN A 23 1.876 11.290 -6.284 1.00 22.43 C ATOM 354 CG GLN A 23 2.261 10.694 -4.939 1.00 62.12 C ATOM 355 CD GLN A 23 1.482 9.435 -4.614 1.00 63.52 C ATOM 356 OE1 GLN A 23 1.780 8.357 -5.130 1.00 34.53 O ATOM 357 NE2 GLN A 23 0.478 9.564 -3.755 1.00 4.32 N ATOM 0 H GLN A 23 3.329 9.400 -6.909 1.00 31.32 H new ATOM 0 HA GLN A 23 2.687 11.798 -8.208 1.00 23.31 H new ATOM 0 HB2 GLN A 23 1.414 12.264 -6.122 1.00 22.43 H new ATOM 0 HB3 GLN A 23 1.124 10.654 -6.752 1.00 22.43 H new ATOM 0 HG2 GLN A 23 3.327 10.467 -4.938 1.00 62.12 H new ATOM 0 HG3 GLN A 23 2.092 11.434 -4.156 1.00 62.12 H new ATOM 0 HE21 GLN A 23 0.266 10.477 -3.351 1.00 4.32 H new ATOM 0 HE22 GLN A 23 -0.081 8.751 -3.499 1.00 4.32 H new ATOM 366 N LYS A 24 5.104 12.025 -6.073 1.00 33.51 N ATOM 367 CA LYS A 24 6.111 12.914 -5.507 1.00 14.30 C ATOM 368 C LYS A 24 5.517 13.767 -4.390 1.00 62.00 C ATOM 369 O LYS A 24 5.457 14.991 -4.496 1.00 12.22 O ATOM 370 CB LYS A 24 6.694 13.817 -6.597 1.00 31.43 C ATOM 371 CG LYS A 24 7.072 13.072 -7.865 1.00 63.41 C ATOM 372 CD LYS A 24 8.251 13.726 -8.566 1.00 3.14 C ATOM 373 CE LYS A 24 7.836 15.002 -9.282 1.00 73.44 C ATOM 374 NZ LYS A 24 8.009 14.891 -10.757 1.00 61.32 N ATOM 0 H LYS A 24 5.300 11.032 -5.946 1.00 33.51 H new ATOM 0 HA LYS A 24 6.908 12.300 -5.087 1.00 14.30 H new ATOM 0 HB2 LYS A 24 5.967 14.591 -6.843 1.00 31.43 H new ATOM 0 HB3 LYS A 24 7.577 14.322 -6.205 1.00 31.43 H new ATOM 0 HG2 LYS A 24 7.320 12.039 -7.621 1.00 63.41 H new ATOM 0 HG3 LYS A 24 6.217 13.043 -8.540 1.00 63.41 H new ATOM 0 HD2 LYS A 24 9.029 13.953 -7.837 1.00 3.14 H new ATOM 0 HD3 LYS A 24 8.681 13.028 -9.284 1.00 3.14 H new ATOM 0 HE2 LYS A 24 6.793 15.224 -9.054 1.00 73.44 H new ATOM 0 HE3 LYS A 24 8.428 15.837 -8.909 1.00 73.44 H new ATOM 0 HZ1 LYS A 24 7.715 15.781 -11.209 1.00 61.32 H new ATOM 0 HZ2 LYS A 24 9.008 14.705 -10.976 1.00 61.32 H new ATOM 0 HZ3 LYS A 24 7.424 14.110 -11.117 1.00 61.32 H new ATOM 388 N GLY A 25 5.081 13.111 -3.319 1.00 2.14 N ATOM 389 CA GLY A 25 4.500 13.826 -2.197 1.00 72.42 C ATOM 390 C GLY A 25 5.549 14.358 -1.242 1.00 45.52 C ATOM 391 O GLY A 25 6.668 14.671 -1.650 1.00 21.30 O ATOM 0 H GLY A 25 5.120 12.098 -3.208 1.00 2.14 H new ATOM 0 HA2 GLY A 25 3.899 14.655 -2.571 1.00 72.42 H new ATOM 0 HA3 GLY A 25 3.825 13.162 -1.657 1.00 72.42 H new ATOM 395 N SER A 26 5.188 14.464 0.033 1.00 42.44 N ATOM 396 CA SER A 26 6.106 14.969 1.048 1.00 74.24 C ATOM 397 C SER A 26 6.873 13.825 1.703 1.00 60.50 C ATOM 398 O SER A 26 8.054 13.614 1.426 1.00 64.31 O ATOM 399 CB SER A 26 5.340 15.759 2.110 1.00 35.35 C ATOM 400 OG SER A 26 5.097 17.088 1.682 1.00 25.33 O ATOM 0 H SER A 26 4.267 14.207 0.388 1.00 42.44 H new ATOM 0 HA SER A 26 6.822 15.630 0.560 1.00 74.24 H new ATOM 0 HB2 SER A 26 4.393 15.264 2.323 1.00 35.35 H new ATOM 0 HB3 SER A 26 5.909 15.771 3.039 1.00 35.35 H new ATOM 0 HG SER A 26 4.605 17.571 2.378 1.00 25.33 H new ATOM 406 N THR A 27 6.193 13.087 2.575 1.00 33.11 N ATOM 407 CA THR A 27 6.809 11.965 3.272 1.00 73.33 C ATOM 408 C THR A 27 5.753 11.013 3.823 1.00 11.42 C ATOM 409 O THR A 27 5.898 10.480 4.923 1.00 20.13 O ATOM 410 CB THR A 27 7.705 12.445 4.429 1.00 51.33 C ATOM 411 OG1 THR A 27 8.068 13.816 4.230 1.00 44.01 O ATOM 412 CG2 THR A 27 8.960 11.592 4.531 1.00 2.22 C ATOM 0 H THR A 27 5.215 13.247 2.815 1.00 33.11 H new ATOM 0 HA THR A 27 7.423 11.439 2.541 1.00 73.33 H new ATOM 0 HB THR A 27 7.144 12.349 5.359 1.00 51.33 H new ATOM 0 HG1 THR A 27 8.636 14.115 4.970 1.00 44.01 H new ATOM 0 HG21 THR A 27 9.577 11.950 5.355 1.00 2.22 H new ATOM 0 HG22 THR A 27 8.681 10.554 4.711 1.00 2.22 H new ATOM 0 HG23 THR A 27 9.523 11.660 3.600 1.00 2.22 H new ATOM 420 N TYR A 28 4.691 10.805 3.053 1.00 64.55 N ATOM 421 CA TYR A 28 3.610 9.918 3.465 1.00 11.03 C ATOM 422 C TYR A 28 4.135 8.514 3.749 1.00 34.04 C ATOM 423 O TYR A 28 5.340 8.269 3.706 1.00 44.24 O ATOM 424 CB TYR A 28 2.528 9.861 2.385 1.00 3.52 C ATOM 425 CG TYR A 28 3.079 9.733 0.983 1.00 40.31 C ATOM 426 CD1 TYR A 28 4.344 9.204 0.758 1.00 52.24 C ATOM 427 CD2 TYR A 28 2.334 10.140 -0.117 1.00 12.50 C ATOM 428 CE1 TYR A 28 4.851 9.086 -0.522 1.00 1.11 C ATOM 429 CE2 TYR A 28 2.833 10.025 -1.400 1.00 75.31 C ATOM 430 CZ TYR A 28 4.092 9.497 -1.597 1.00 53.43 C ATOM 431 OH TYR A 28 4.593 9.380 -2.874 1.00 31.05 O ATOM 0 H TYR A 28 4.556 11.239 2.140 1.00 64.55 H new ATOM 0 HA TYR A 28 3.177 10.317 4.382 1.00 11.03 H new ATOM 0 HB2 TYR A 28 1.870 9.016 2.586 1.00 3.52 H new ATOM 0 HB3 TYR A 28 1.918 10.762 2.446 1.00 3.52 H new ATOM 0 HD1 TYR A 28 4.941 8.880 1.598 1.00 52.24 H new ATOM 0 HD2 TYR A 28 1.348 10.553 0.034 1.00 12.50 H new ATOM 0 HE1 TYR A 28 5.837 8.674 -0.679 1.00 1.11 H new ATOM 0 HE2 TYR A 28 2.241 10.347 -2.244 1.00 75.31 H new ATOM 0 HH TYR A 28 5.205 8.616 -2.917 1.00 31.05 H new ATOM 441 N ARG A 29 3.220 7.595 4.040 1.00 34.00 N ATOM 442 CA ARG A 29 3.589 6.215 4.332 1.00 54.10 C ATOM 443 C ARG A 29 2.907 5.253 3.363 1.00 13.42 C ATOM 444 O ARG A 29 3.388 4.143 3.132 1.00 54.20 O ATOM 445 CB ARG A 29 3.213 5.858 5.771 1.00 33.12 C ATOM 446 CG ARG A 29 1.809 6.293 6.160 1.00 61.40 C ATOM 447 CD ARG A 29 1.810 7.673 6.799 1.00 63.50 C ATOM 448 NE ARG A 29 0.678 7.858 7.702 1.00 13.51 N ATOM 449 CZ ARG A 29 0.652 8.766 8.672 1.00 63.02 C ATOM 450 NH1 ARG A 29 1.692 9.566 8.863 1.00 51.44 N ATOM 451 NH2 ARG A 29 -0.415 8.875 9.453 1.00 60.43 N ATOM 0 H ARG A 29 2.218 7.781 4.080 1.00 34.00 H new ATOM 0 HA ARG A 29 4.668 6.121 4.211 1.00 54.10 H new ATOM 0 HB2 ARG A 29 3.300 4.780 5.903 1.00 33.12 H new ATOM 0 HB3 ARG A 29 3.929 6.321 6.450 1.00 33.12 H new ATOM 0 HG2 ARG A 29 1.171 6.301 5.276 1.00 61.40 H new ATOM 0 HG3 ARG A 29 1.382 5.570 6.855 1.00 61.40 H new ATOM 0 HD2 ARG A 29 2.740 7.817 7.349 1.00 63.50 H new ATOM 0 HD3 ARG A 29 1.780 8.434 6.019 1.00 63.50 H new ATOM 0 HE ARG A 29 -0.138 7.257 7.582 1.00 13.51 H new ATOM 0 HH11 ARG A 29 2.514 9.485 8.265 1.00 51.44 H new ATOM 0 HH12 ARG A 29 1.670 10.262 9.608 1.00 51.44 H new ATOM 0 HH21 ARG A 29 -1.217 8.261 9.309 1.00 60.43 H new ATOM 0 HH22 ARG A 29 -0.433 9.572 10.197 1.00 60.43 H new ATOM 465 N LEU A 30 1.784 5.686 2.800 1.00 1.41 N ATOM 466 CA LEU A 30 1.035 4.864 1.856 1.00 1.02 C ATOM 467 C LEU A 30 0.382 3.681 2.564 1.00 53.13 C ATOM 468 O LEU A 30 0.763 3.323 3.678 1.00 20.24 O ATOM 469 CB LEU A 30 1.957 4.362 0.744 1.00 71.24 C ATOM 470 CG LEU A 30 1.539 4.714 -0.684 1.00 41.24 C ATOM 471 CD1 LEU A 30 1.892 6.159 -1.003 1.00 22.23 C ATOM 472 CD2 LEU A 30 2.197 3.771 -1.681 1.00 33.52 C ATOM 0 H LEU A 30 1.372 6.602 2.981 1.00 1.41 H new ATOM 0 HA LEU A 30 0.250 5.480 1.418 1.00 1.02 H new ATOM 0 HB2 LEU A 30 2.955 4.763 0.918 1.00 71.24 H new ATOM 0 HB3 LEU A 30 2.031 3.277 0.823 1.00 71.24 H new ATOM 0 HG LEU A 30 0.458 4.599 -0.764 1.00 41.24 H new ATOM 0 HD11 LEU A 30 1.587 6.391 -2.023 1.00 22.23 H new ATOM 0 HD12 LEU A 30 1.374 6.822 -0.310 1.00 22.23 H new ATOM 0 HD13 LEU A 30 2.968 6.301 -0.905 1.00 22.23 H new ATOM 0 HD21 LEU A 30 1.888 4.037 -2.692 1.00 33.52 H new ATOM 0 HD22 LEU A 30 3.281 3.854 -1.599 1.00 33.52 H new ATOM 0 HD23 LEU A 30 1.894 2.746 -1.467 1.00 33.52 H new ATOM 484 N CYS A 31 -0.603 3.077 1.908 1.00 73.31 N ATOM 485 CA CYS A 31 -1.309 1.933 2.472 1.00 32.31 C ATOM 486 C CYS A 31 -1.719 0.952 1.377 1.00 52.41 C ATOM 487 O CYS A 31 -2.062 1.355 0.265 1.00 61.43 O ATOM 488 CB CYS A 31 -2.545 2.399 3.243 1.00 15.32 C ATOM 489 SG CYS A 31 -2.188 3.600 4.566 1.00 24.51 S ATOM 0 H CYS A 31 -0.931 3.361 0.985 1.00 73.31 H new ATOM 0 HA CYS A 31 -0.632 1.423 3.158 1.00 32.31 H new ATOM 0 HB2 CYS A 31 -3.250 2.846 2.542 1.00 15.32 H new ATOM 0 HB3 CYS A 31 -3.037 1.530 3.679 1.00 15.32 H new ATOM 494 N CYS A 32 -1.682 -0.336 1.700 1.00 61.13 N ATOM 495 CA CYS A 32 -2.049 -1.375 0.745 1.00 21.01 C ATOM 496 C CYS A 32 -3.458 -1.893 1.020 1.00 24.30 C ATOM 497 O CYS A 32 -3.895 -1.952 2.169 1.00 31.12 O ATOM 498 CB CYS A 32 -1.048 -2.530 0.807 1.00 64.24 C ATOM 499 SG CYS A 32 -1.274 -3.780 -0.499 1.00 65.31 S ATOM 0 H CYS A 32 -1.401 -0.686 2.616 1.00 61.13 H new ATOM 0 HA CYS A 32 -2.029 -0.939 -0.254 1.00 21.01 H new ATOM 0 HB2 CYS A 32 -0.038 -2.126 0.737 1.00 64.24 H new ATOM 0 HB3 CYS A 32 -1.130 -3.016 1.779 1.00 64.24 H new