USER MOD reduce.3.24.130724 H: found=0, std=0, add=223, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 172 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 63 LYS NZ :NH3+ -145:sc= 0.571 (180deg=-1.34!) USER MOD Set 1.2: A 68 GLN : amide:sc= 0.206 K(o=0.78,f=-0.27) USER MOD Single : A 32 LYS NZ :NH3+ 149:sc= 2.17 (180deg=1.61) USER MOD Single : A 33 SER OG : rot -165:sc= 1.1 USER MOD Single : A 36 SER OG : rot 42:sc= 1.22 USER MOD Single : A 44 LYS NZ :NH3+ -145:sc= 1.55 (180deg=-0.0147!) USER MOD Single : A 47 LYS NZ :NH3+ 157:sc= 1.19 (180deg=-0.528!) USER MOD Single : A 52 LYS NZ :NH3+ -176:sc= 1.48 (180deg=1.38) USER MOD Single : A 65 SER OG : rot -19:sc= 0.194 USER MOD ----------------------------------------------------------------- ATOM 1 N LYS A 32 8.749 -4.508 2.728 1.00 0.00 N ATOM 2 CA LYS A 32 8.434 -3.382 1.864 1.00 0.00 C ATOM 3 C LYS A 32 7.436 -3.799 0.778 1.00 0.00 C ATOM 4 O LYS A 32 7.810 -4.182 -0.326 1.00 0.00 O ATOM 5 CB LYS A 32 9.748 -2.789 1.330 1.00 0.00 C ATOM 6 CG LYS A 32 9.638 -1.757 0.196 1.00 0.00 C ATOM 7 CD LYS A 32 8.559 -0.683 0.402 1.00 0.00 C ATOM 8 CE LYS A 32 8.908 0.547 -0.453 1.00 0.00 C ATOM 9 NZ LYS A 32 7.731 1.389 -0.752 1.00 0.00 N ATOM 0 HA LYS A 32 7.930 -2.590 2.417 1.00 0.00 H new ATOM 0 HB2 LYS A 32 10.272 -2.322 2.164 1.00 0.00 H new ATOM 0 HB3 LYS A 32 10.373 -3.611 0.981 1.00 0.00 H new ATOM 0 HG2 LYS A 32 10.603 -1.264 0.078 1.00 0.00 H new ATOM 0 HG3 LYS A 32 9.433 -2.283 -0.736 1.00 0.00 H new ATOM 0 HD2 LYS A 32 7.581 -1.073 0.120 1.00 0.00 H new ATOM 0 HD3 LYS A 32 8.500 -0.406 1.454 1.00 0.00 H new ATOM 0 HE2 LYS A 32 9.655 1.146 0.068 1.00 0.00 H new ATOM 0 HE3 LYS A 32 9.360 0.217 -1.388 1.00 0.00 H new ATOM 0 HZ1 LYS A 32 8.027 2.382 -0.838 1.00 0.00 H new ATOM 0 HZ2 LYS A 32 7.300 1.078 -1.646 1.00 0.00 H new ATOM 0 HZ3 LYS A 32 7.036 1.300 0.017 1.00 0.00 H new ATOM 19 N SER A 33 6.152 -3.700 1.127 1.00 0.00 N ATOM 20 CA SER A 33 4.997 -4.133 0.344 1.00 0.00 C ATOM 21 C SER A 33 5.037 -3.757 -1.131 1.00 0.00 C ATOM 22 O SER A 33 5.171 -4.587 -2.027 1.00 0.00 O ATOM 23 CB SER A 33 3.735 -3.627 1.066 1.00 0.00 C ATOM 24 OG SER A 33 3.426 -2.261 0.842 1.00 0.00 O ATOM 0 H SER A 33 5.876 -3.290 2.019 1.00 0.00 H new ATOM 0 HA SER A 33 5.001 -5.222 0.299 1.00 0.00 H new ATOM 0 HB2 SER A 33 2.886 -4.233 0.750 1.00 0.00 H new ATOM 0 HB3 SER A 33 3.859 -3.785 2.137 1.00 0.00 H new ATOM 0 HG SER A 33 2.768 -1.962 1.504 1.00 0.00 H new ATOM 29 N CYS A 34 4.889 -2.464 -1.343 1.00 0.00 N ATOM 30 CA CYS A 34 4.924 -1.772 -2.608 1.00 0.00 C ATOM 31 C CYS A 34 4.990 -0.293 -2.266 1.00 0.00 C ATOM 32 O CYS A 34 6.029 0.343 -2.457 1.00 0.00 O ATOM 33 CB CYS A 34 3.715 -2.182 -3.462 1.00 0.00 C ATOM 34 SG CYS A 34 3.428 -0.884 -4.644 1.00 0.00 S ATOM 0 H CYS A 34 4.728 -1.821 -0.568 1.00 0.00 H new ATOM 0 HA CYS A 34 5.788 -2.027 -3.222 1.00 0.00 H new ATOM 0 HB2 CYS A 34 3.908 -3.127 -3.970 1.00 0.00 H new ATOM 0 HB3 CYS A 34 2.836 -2.331 -2.835 1.00 0.00 H new ATOM 38 N CYS A 35 3.941 0.219 -1.612 1.00 0.00 N ATOM 39 CA CYS A 35 3.963 1.592 -1.109 1.00 0.00 C ATOM 40 C CYS A 35 4.473 1.654 0.337 1.00 0.00 C ATOM 41 O CYS A 35 5.628 2.006 0.580 1.00 0.00 O ATOM 42 CB CYS A 35 2.631 2.356 -1.266 1.00 0.00 C ATOM 43 SG CYS A 35 1.303 1.809 -2.372 1.00 0.00 S ATOM 0 H CYS A 35 3.078 -0.291 -1.422 1.00 0.00 H new ATOM 0 HA CYS A 35 4.670 2.115 -1.753 1.00 0.00 H new ATOM 0 HB2 CYS A 35 2.195 2.425 -0.269 1.00 0.00 H new ATOM 0 HB3 CYS A 35 2.890 3.370 -1.572 1.00 0.00 H new ATOM 47 N SER A 36 3.571 1.356 1.273 1.00 0.00 N ATOM 48 CA SER A 36 3.572 1.710 2.697 1.00 0.00 C ATOM 49 C SER A 36 2.174 1.452 3.274 1.00 0.00 C ATOM 50 O SER A 36 2.028 0.784 4.291 1.00 0.00 O ATOM 51 CB SER A 36 3.946 3.187 2.938 1.00 0.00 C ATOM 52 OG SER A 36 5.342 3.383 2.851 1.00 0.00 O ATOM 0 H SER A 36 2.743 0.810 1.033 1.00 0.00 H new ATOM 0 HA SER A 36 4.324 1.094 3.189 1.00 0.00 H new ATOM 0 HB2 SER A 36 3.442 3.816 2.205 1.00 0.00 H new ATOM 0 HB3 SER A 36 3.593 3.498 3.921 1.00 0.00 H new ATOM 0 HG SER A 36 5.697 2.872 2.094 1.00 0.00 H new ATOM 57 N CYS A 37 1.123 1.961 2.613 1.00 0.00 N ATOM 58 CA CYS A 37 -0.261 1.880 3.118 1.00 0.00 C ATOM 59 C CYS A 37 -0.928 0.489 3.062 1.00 0.00 C ATOM 60 O CYS A 37 -2.150 0.357 3.014 1.00 0.00 O ATOM 61 CB CYS A 37 -1.150 2.930 2.443 1.00 0.00 C ATOM 62 SG CYS A 37 -0.975 3.169 0.653 1.00 0.00 S ATOM 0 H CYS A 37 1.205 2.439 1.716 1.00 0.00 H new ATOM 0 HA CYS A 37 -0.164 2.089 4.183 1.00 0.00 H new ATOM 0 HB2 CYS A 37 -2.189 2.668 2.645 1.00 0.00 H new ATOM 0 HB3 CYS A 37 -0.963 3.888 2.928 1.00 0.00 H new ATOM 66 N CYS A 38 -0.149 -0.571 3.053 1.00 0.00 N ATOM 67 CA CYS A 38 -0.575 -1.901 2.703 1.00 0.00 C ATOM 68 C CYS A 38 0.601 -2.834 3.002 1.00 0.00 C ATOM 69 O CYS A 38 1.745 -2.384 2.929 1.00 0.00 O ATOM 70 CB CYS A 38 -1.100 -1.866 1.279 1.00 0.00 C ATOM 71 SG CYS A 38 -0.176 -0.874 0.082 1.00 0.00 S ATOM 0 H CYS A 38 0.839 -0.523 3.300 1.00 0.00 H new ATOM 0 HA CYS A 38 -1.410 -2.293 3.284 1.00 0.00 H new ATOM 0 HB2 CYS A 38 -1.141 -2.890 0.909 1.00 0.00 H new ATOM 0 HB3 CYS A 38 -2.125 -1.495 1.306 1.00 0.00 H new ATOM 75 N PRO A 39 0.316 -4.069 3.438 1.00 0.00 N ATOM 76 CA PRO A 39 1.083 -4.768 4.462 1.00 0.00 C ATOM 77 C PRO A 39 2.534 -5.031 4.064 1.00 0.00 C ATOM 78 O PRO A 39 3.470 -4.500 4.656 1.00 0.00 O ATOM 79 CB PRO A 39 0.300 -6.067 4.724 1.00 0.00 C ATOM 80 CG PRO A 39 -0.606 -6.252 3.505 1.00 0.00 C ATOM 81 CD PRO A 39 -0.867 -4.822 3.061 1.00 0.00 C ATOM 0 HA PRO A 39 1.179 -4.159 5.361 1.00 0.00 H new ATOM 0 HB2 PRO A 39 0.975 -6.915 4.843 1.00 0.00 H new ATOM 0 HB3 PRO A 39 -0.285 -5.994 5.641 1.00 0.00 H new ATOM 0 HG2 PRO A 39 -0.119 -6.836 2.724 1.00 0.00 H new ATOM 0 HG3 PRO A 39 -1.529 -6.771 3.762 1.00 0.00 H new ATOM 0 HD2 PRO A 39 -1.037 -4.771 1.985 1.00 0.00 H new ATOM 0 HD3 PRO A 39 -1.757 -4.419 3.544 1.00 0.00 H new ATOM 86 N ALA A 40 2.698 -5.894 3.064 1.00 0.00 N ATOM 87 CA ALA A 40 3.960 -6.487 2.624 1.00 0.00 C ATOM 88 C ALA A 40 3.768 -7.411 1.415 1.00 0.00 C ATOM 89 O ALA A 40 4.673 -7.561 0.600 1.00 0.00 O ATOM 90 CB ALA A 40 4.648 -7.201 3.771 1.00 0.00 C ATOM 0 H ALA A 40 1.908 -6.217 2.506 1.00 0.00 H new ATOM 0 HA ALA A 40 4.610 -5.675 2.297 1.00 0.00 H new ATOM 0 HB1 ALA A 40 5.585 -7.634 3.420 1.00 0.00 H new ATOM 0 HB2 ALA A 40 4.854 -6.490 4.571 1.00 0.00 H new ATOM 0 HB3 ALA A 40 4.000 -7.993 4.147 1.00 0.00 H new ATOM 96 N GLU A 41 2.578 -8.000 1.277 1.00 0.00 N ATOM 97 CA GLU A 41 2.225 -8.900 0.203 1.00 0.00 C ATOM 98 C GLU A 41 0.836 -8.604 -0.383 1.00 0.00 C ATOM 99 O GLU A 41 0.268 -9.509 -0.990 1.00 0.00 O ATOM 100 CB GLU A 41 2.357 -10.347 0.722 1.00 0.00 C ATOM 101 CG GLU A 41 1.348 -10.746 1.822 1.00 0.00 C ATOM 102 CD GLU A 41 1.563 -10.054 3.161 1.00 0.00 C ATOM 103 OE1 GLU A 41 1.099 -8.897 3.273 1.00 0.00 O ATOM 104 OE2 GLU A 41 2.209 -10.672 4.032 1.00 0.00 O ATOM 0 H GLU A 41 1.815 -7.851 1.938 1.00 0.00 H new ATOM 0 HA GLU A 41 2.911 -8.754 -0.631 1.00 0.00 H new ATOM 0 HB2 GLU A 41 2.241 -11.030 -0.120 1.00 0.00 H new ATOM 0 HB3 GLU A 41 3.366 -10.486 1.109 1.00 0.00 H new ATOM 0 HG2 GLU A 41 0.341 -10.523 1.471 1.00 0.00 H new ATOM 0 HG3 GLU A 41 1.402 -11.824 1.972 1.00 0.00 H new ATOM 109 N CYS A 42 0.276 -7.377 -0.262 1.00 0.00 N ATOM 110 CA CYS A 42 -1.003 -7.071 -0.913 1.00 0.00 C ATOM 111 C CYS A 42 -1.103 -7.506 -2.386 1.00 0.00 C ATOM 112 O CYS A 42 -0.751 -6.782 -3.331 1.00 0.00 O ATOM 113 CB CYS A 42 -1.360 -5.597 -0.815 1.00 0.00 C ATOM 114 SG CYS A 42 0.038 -4.582 -1.236 1.00 0.00 S ATOM 0 H CYS A 42 0.683 -6.606 0.268 1.00 0.00 H new ATOM 0 HA CYS A 42 -1.719 -7.671 -0.351 1.00 0.00 H new ATOM 0 HB2 CYS A 42 -2.192 -5.374 -1.483 1.00 0.00 H new ATOM 0 HB3 CYS A 42 -1.693 -5.365 0.197 1.00 0.00 H new ATOM 118 N GLU A 43 -1.803 -8.615 -2.573 1.00 0.00 N ATOM 119 CA GLU A 43 -2.124 -9.253 -3.841 1.00 0.00 C ATOM 120 C GLU A 43 -2.668 -8.235 -4.839 1.00 0.00 C ATOM 121 O GLU A 43 -2.547 -8.373 -6.054 1.00 0.00 O ATOM 122 CB GLU A 43 -3.163 -10.360 -3.635 1.00 0.00 C ATOM 123 CG GLU A 43 -3.134 -10.983 -2.234 1.00 0.00 C ATOM 124 CD GLU A 43 -4.079 -10.279 -1.266 1.00 0.00 C ATOM 125 OE1 GLU A 43 -3.708 -9.195 -0.761 1.00 0.00 O ATOM 126 OE2 GLU A 43 -5.233 -10.721 -1.103 1.00 0.00 O ATOM 0 H GLU A 43 -2.190 -9.131 -1.783 1.00 0.00 H new ATOM 0 HA GLU A 43 -1.205 -9.685 -4.238 1.00 0.00 H new ATOM 0 HB2 GLU A 43 -4.157 -9.952 -3.821 1.00 0.00 H new ATOM 0 HB3 GLU A 43 -2.997 -11.143 -4.374 1.00 0.00 H new ATOM 0 HG2 GLU A 43 -3.406 -12.036 -2.302 1.00 0.00 H new ATOM 0 HG3 GLU A 43 -2.118 -10.941 -1.841 1.00 0.00 H new ATOM 131 N LYS A 44 -3.320 -7.210 -4.291 1.00 0.00 N ATOM 132 CA LYS A 44 -4.030 -6.223 -5.047 1.00 0.00 C ATOM 133 C LYS A 44 -3.038 -5.264 -5.690 1.00 0.00 C ATOM 134 O LYS A 44 -3.197 -4.956 -6.875 1.00 0.00 O ATOM 135 CB LYS A 44 -5.060 -5.524 -4.151 1.00 0.00 C ATOM 136 CG LYS A 44 -6.136 -6.445 -3.550 1.00 0.00 C ATOM 137 CD LYS A 44 -5.617 -7.186 -2.313 1.00 0.00 C ATOM 138 CE LYS A 44 -6.716 -7.924 -1.548 1.00 0.00 C ATOM 139 NZ LYS A 44 -6.207 -8.294 -0.215 1.00 0.00 N ATOM 0 H LYS A 44 -3.360 -7.055 -3.284 1.00 0.00 H new ATOM 0 HA LYS A 44 -4.590 -6.689 -5.858 1.00 0.00 H new ATOM 0 HB2 LYS A 44 -4.532 -5.028 -3.336 1.00 0.00 H new ATOM 0 HB3 LYS A 44 -5.554 -4.745 -4.732 1.00 0.00 H new ATOM 0 HG2 LYS A 44 -7.012 -5.855 -3.280 1.00 0.00 H new ATOM 0 HG3 LYS A 44 -6.457 -7.168 -4.300 1.00 0.00 H new ATOM 0 HD2 LYS A 44 -4.854 -7.901 -2.619 1.00 0.00 H new ATOM 0 HD3 LYS A 44 -5.135 -6.472 -1.645 1.00 0.00 H new ATOM 0 HE2 LYS A 44 -7.598 -7.291 -1.452 1.00 0.00 H new ATOM 0 HE3 LYS A 44 -7.022 -8.816 -2.095 1.00 0.00 H new ATOM 0 HZ1 LYS A 44 -6.608 -9.211 0.067 1.00 0.00 H new ATOM 0 HZ2 LYS A 44 -5.170 -8.365 -0.247 1.00 0.00 H new ATOM 0 HZ3 LYS A 44 -6.483 -7.568 0.476 1.00 0.00 H new ATOM 149 N CYS A 45 -1.996 -4.852 -4.951 1.00 0.00 N ATOM 150 CA CYS A 45 -0.926 -4.072 -5.574 1.00 0.00 C ATOM 151 C CYS A 45 -0.122 -4.966 -6.498 1.00 0.00 C ATOM 152 O CYS A 45 0.260 -4.489 -7.563 1.00 0.00 O ATOM 153 CB CYS A 45 0.004 -3.395 -4.561 1.00 0.00 C ATOM 154 SG CYS A 45 -0.536 -1.732 -4.046 1.00 0.00 S ATOM 0 H CYS A 45 -1.876 -5.040 -3.956 1.00 0.00 H new ATOM 0 HA CYS A 45 -1.404 -3.270 -6.136 1.00 0.00 H new ATOM 0 HB2 CYS A 45 0.084 -4.029 -3.678 1.00 0.00 H new ATOM 0 HB3 CYS A 45 1.002 -3.323 -4.993 1.00 0.00 H new ATOM 158 N ALA A 46 0.090 -6.232 -6.114 1.00 0.00 N ATOM 159 CA ALA A 46 0.966 -7.144 -6.857 1.00 0.00 C ATOM 160 C ALA A 46 0.631 -7.202 -8.357 1.00 0.00 C ATOM 161 O ALA A 46 1.509 -7.386 -9.196 1.00 0.00 O ATOM 162 CB ALA A 46 0.921 -8.534 -6.215 1.00 0.00 C ATOM 0 H ALA A 46 -0.337 -6.649 -5.287 1.00 0.00 H new ATOM 0 HA ALA A 46 1.982 -6.755 -6.797 1.00 0.00 H new ATOM 0 HB1 ALA A 46 1.572 -9.211 -6.768 1.00 0.00 H new ATOM 0 HB2 ALA A 46 1.259 -8.468 -5.181 1.00 0.00 H new ATOM 0 HB3 ALA A 46 -0.101 -8.913 -6.239 1.00 0.00 H new ATOM 168 N LYS A 47 -0.649 -7.016 -8.685 1.00 0.00 N ATOM 169 CA LYS A 47 -1.135 -6.770 -10.035 1.00 0.00 C ATOM 170 C LYS A 47 -0.572 -5.491 -10.686 1.00 0.00 C ATOM 171 O LYS A 47 -0.074 -5.541 -11.809 1.00 0.00 O ATOM 172 CB LYS A 47 -2.642 -6.605 -9.967 1.00 0.00 C ATOM 173 CG LYS A 47 -3.373 -7.838 -9.430 1.00 0.00 C ATOM 174 CD LYS A 47 -4.859 -7.729 -9.774 1.00 0.00 C ATOM 175 CE LYS A 47 -5.687 -6.823 -8.842 1.00 0.00 C ATOM 176 NZ LYS A 47 -5.173 -5.438 -8.748 1.00 0.00 N ATOM 0 H LYS A 47 -1.397 -7.034 -7.992 1.00 0.00 H new ATOM 0 HA LYS A 47 -0.811 -7.617 -10.640 1.00 0.00 H new ATOM 0 HB2 LYS A 47 -2.877 -5.750 -9.333 1.00 0.00 H new ATOM 0 HB3 LYS A 47 -3.019 -6.376 -10.964 1.00 0.00 H new ATOM 0 HG2 LYS A 47 -2.952 -8.744 -9.866 1.00 0.00 H new ATOM 0 HG3 LYS A 47 -3.242 -7.912 -8.351 1.00 0.00 H new ATOM 0 HD2 LYS A 47 -4.952 -7.355 -10.794 1.00 0.00 H new ATOM 0 HD3 LYS A 47 -5.292 -8.729 -9.760 1.00 0.00 H new ATOM 0 HE2 LYS A 47 -6.717 -6.796 -9.198 1.00 0.00 H new ATOM 0 HE3 LYS A 47 -5.706 -7.263 -7.845 1.00 0.00 H new ATOM 0 HZ1 LYS A 47 -5.941 -4.802 -8.451 1.00 0.00 H new ATOM 0 HZ2 LYS A 47 -4.403 -5.400 -8.050 1.00 0.00 H new ATOM 0 HZ3 LYS A 47 -4.814 -5.137 -9.677 1.00 0.00 H new ATOM 186 N ASP A 48 -0.792 -4.333 -10.045 1.00 0.00 N ATOM 187 CA ASP A 48 -0.875 -3.045 -10.735 1.00 0.00 C ATOM 188 C ASP A 48 -0.752 -1.793 -9.837 1.00 0.00 C ATOM 189 O ASP A 48 -1.010 -0.682 -10.309 1.00 0.00 O ATOM 190 CB ASP A 48 -2.197 -3.033 -11.533 1.00 0.00 C ATOM 191 CG ASP A 48 -3.435 -3.109 -10.646 1.00 0.00 C ATOM 192 OD1 ASP A 48 -3.636 -2.164 -9.854 1.00 0.00 O ATOM 193 OD2 ASP A 48 -4.183 -4.103 -10.760 1.00 0.00 O ATOM 0 H ASP A 48 -0.917 -4.267 -9.035 1.00 0.00 H new ATOM 0 HA ASP A 48 -0.003 -2.970 -11.384 1.00 0.00 H new ATOM 0 HB2 ASP A 48 -2.243 -2.124 -12.133 1.00 0.00 H new ATOM 0 HB3 ASP A 48 -2.203 -3.874 -12.227 1.00 0.00 H new ATOM 197 N CYS A 49 -0.396 -1.951 -8.556 1.00 0.00 N ATOM 198 CA CYS A 49 -0.512 -0.903 -7.531 1.00 0.00 C ATOM 199 C CYS A 49 -1.932 -0.301 -7.428 1.00 0.00 C ATOM 200 O CYS A 49 -2.208 0.822 -7.851 1.00 0.00 O ATOM 201 CB CYS A 49 0.657 0.094 -7.637 1.00 0.00 C ATOM 202 SG CYS A 49 0.587 1.345 -6.320 1.00 0.00 S ATOM 0 H CYS A 49 -0.013 -2.825 -8.195 1.00 0.00 H new ATOM 0 HA CYS A 49 -0.398 -1.359 -6.547 1.00 0.00 H new ATOM 0 HB2 CYS A 49 1.603 -0.445 -7.578 1.00 0.00 H new ATOM 0 HB3 CYS A 49 0.630 0.586 -8.609 1.00 0.00 H new ATOM 206 N VAL A 50 -2.881 -1.057 -6.871 1.00 0.00 N ATOM 207 CA VAL A 50 -4.284 -0.648 -6.694 1.00 0.00 C ATOM 208 C VAL A 50 -4.515 0.789 -6.224 1.00 0.00 C ATOM 209 O VAL A 50 -5.442 1.445 -6.695 1.00 0.00 O ATOM 210 CB VAL A 50 -5.074 -1.614 -5.777 1.00 0.00 C ATOM 211 CG1 VAL A 50 -5.670 -2.713 -6.655 1.00 0.00 C ATOM 212 CG2 VAL A 50 -4.282 -2.111 -4.576 1.00 0.00 C ATOM 0 H VAL A 50 -2.694 -1.996 -6.520 1.00 0.00 H new ATOM 0 HA VAL A 50 -4.666 -0.698 -7.714 1.00 0.00 H new ATOM 0 HB VAL A 50 -5.890 -1.076 -5.295 1.00 0.00 H new ATOM 0 HG11 VAL A 50 -6.233 -3.410 -6.034 1.00 0.00 H new ATOM 0 HG12 VAL A 50 -6.335 -2.267 -7.395 1.00 0.00 H new ATOM 0 HG13 VAL A 50 -4.868 -3.248 -7.164 1.00 0.00 H new ATOM 0 HG21 VAL A 50 -4.903 -2.782 -3.983 1.00 0.00 H new ATOM 0 HG22 VAL A 50 -3.396 -2.645 -4.920 1.00 0.00 H new ATOM 0 HG23 VAL A 50 -3.978 -1.262 -3.964 1.00 0.00 H new ATOM 222 N CYS A 51 -3.702 1.273 -5.289 1.00 0.00 N ATOM 223 CA CYS A 51 -3.936 2.570 -4.640 1.00 0.00 C ATOM 224 C CYS A 51 -3.776 3.755 -5.605 1.00 0.00 C ATOM 225 O CYS A 51 -4.342 4.830 -5.383 1.00 0.00 O ATOM 226 CB CYS A 51 -3.016 2.752 -3.425 1.00 0.00 C ATOM 227 SG CYS A 51 -2.611 1.201 -2.580 1.00 0.00 S ATOM 0 H CYS A 51 -2.869 0.786 -4.959 1.00 0.00 H new ATOM 0 HA CYS A 51 -4.973 2.562 -4.306 1.00 0.00 H new ATOM 0 HB2 CYS A 51 -2.092 3.231 -3.748 1.00 0.00 H new ATOM 0 HB3 CYS A 51 -3.494 3.428 -2.716 1.00 0.00 H new ATOM 231 N LYS A 52 -2.912 3.559 -6.608 1.00 0.00 N ATOM 232 CA LYS A 52 -2.433 4.524 -7.612 1.00 0.00 C ATOM 233 C LYS A 52 -2.187 5.950 -7.101 1.00 0.00 C ATOM 234 O LYS A 52 -2.343 6.918 -7.842 1.00 0.00 O ATOM 235 CB LYS A 52 -3.332 4.486 -8.860 1.00 0.00 C ATOM 236 CG LYS A 52 -3.396 3.035 -9.326 1.00 0.00 C ATOM 237 CD LYS A 52 -4.000 2.785 -10.708 1.00 0.00 C ATOM 238 CE LYS A 52 -4.372 1.297 -10.818 1.00 0.00 C ATOM 239 NZ LYS A 52 -3.360 0.408 -10.199 1.00 0.00 N ATOM 0 H LYS A 52 -2.492 2.641 -6.753 1.00 0.00 H new ATOM 0 HA LYS A 52 -1.431 4.191 -7.884 1.00 0.00 H new ATOM 0 HB2 LYS A 52 -4.329 4.860 -8.627 1.00 0.00 H new ATOM 0 HB3 LYS A 52 -2.927 5.125 -9.645 1.00 0.00 H new ATOM 0 HG2 LYS A 52 -2.384 2.630 -9.318 1.00 0.00 H new ATOM 0 HG3 LYS A 52 -3.972 2.468 -8.595 1.00 0.00 H new ATOM 0 HD2 LYS A 52 -4.883 3.408 -10.853 1.00 0.00 H new ATOM 0 HD3 LYS A 52 -3.287 3.056 -11.487 1.00 0.00 H new ATOM 0 HE2 LYS A 52 -5.337 1.131 -10.339 1.00 0.00 H new ATOM 0 HE3 LYS A 52 -4.488 1.032 -11.869 1.00 0.00 H new ATOM 0 HZ1 LYS A 52 -3.625 -0.585 -10.360 1.00 0.00 H new ATOM 0 HZ2 LYS A 52 -2.429 0.592 -10.625 1.00 0.00 H new ATOM 0 HZ3 LYS A 52 -3.315 0.593 -9.177 1.00 0.00 H new ATOM 249 N GLY A 53 -1.793 6.083 -5.831 1.00 0.00 N ATOM 250 CA GLY A 53 -1.715 7.359 -5.125 1.00 0.00 C ATOM 251 C GLY A 53 -2.966 8.235 -5.290 1.00 0.00 C ATOM 252 O GLY A 53 -2.876 9.460 -5.251 1.00 0.00 O ATOM 0 H GLY A 53 -1.514 5.288 -5.256 1.00 0.00 H new ATOM 0 HA2 GLY A 53 -1.554 7.168 -4.064 1.00 0.00 H new ATOM 0 HA3 GLY A 53 -0.846 7.910 -5.485 1.00 0.00 H new ATOM 256 N GLY A 54 -4.125 7.596 -5.465 1.00 0.00 N ATOM 257 CA GLY A 54 -5.406 8.224 -5.766 1.00 0.00 C ATOM 258 C GLY A 54 -6.508 7.792 -4.797 1.00 0.00 C ATOM 259 O GLY A 54 -7.408 8.577 -4.512 1.00 0.00 O ATOM 0 H GLY A 54 -4.195 6.581 -5.397 1.00 0.00 H new ATOM 0 HA2 GLY A 54 -5.295 9.308 -5.726 1.00 0.00 H new ATOM 0 HA3 GLY A 54 -5.701 7.971 -6.784 1.00 0.00 H new ATOM 263 N GLU A 55 -6.449 6.553 -4.291 1.00 0.00 N ATOM 264 CA GLU A 55 -7.394 6.035 -3.321 1.00 0.00 C ATOM 265 C GLU A 55 -7.098 6.622 -1.928 1.00 0.00 C ATOM 266 O GLU A 55 -7.713 7.611 -1.533 1.00 0.00 O ATOM 267 CB GLU A 55 -7.325 4.509 -3.458 1.00 0.00 C ATOM 268 CG GLU A 55 -7.959 3.736 -2.295 1.00 0.00 C ATOM 269 CD GLU A 55 -6.962 3.083 -1.338 1.00 0.00 C ATOM 270 OE1 GLU A 55 -5.764 3.413 -1.474 1.00 0.00 O ATOM 271 OE2 GLU A 55 -7.396 2.287 -0.468 1.00 0.00 O ATOM 0 H GLU A 55 -5.729 5.881 -4.555 1.00 0.00 H new ATOM 0 HA GLU A 55 -8.428 6.334 -3.491 1.00 0.00 H new ATOM 0 HB2 GLU A 55 -7.820 4.217 -4.384 1.00 0.00 H new ATOM 0 HB3 GLU A 55 -6.280 4.212 -3.548 1.00 0.00 H new ATOM 0 HG2 GLU A 55 -8.593 4.417 -1.727 1.00 0.00 H new ATOM 0 HG3 GLU A 55 -8.609 2.962 -2.703 1.00 0.00 H new ATOM 276 N ALA A 56 -6.144 6.057 -1.183 1.00 0.00 N ATOM 277 CA ALA A 56 -5.708 6.608 0.099 1.00 0.00 C ATOM 278 C ALA A 56 -4.713 7.762 -0.075 1.00 0.00 C ATOM 279 O ALA A 56 -4.729 8.706 0.708 1.00 0.00 O ATOM 280 CB ALA A 56 -5.115 5.488 0.948 1.00 0.00 C ATOM 0 H ALA A 56 -5.653 5.205 -1.453 1.00 0.00 H new ATOM 0 HA ALA A 56 -6.575 7.029 0.608 1.00 0.00 H new ATOM 0 HB1 ALA A 56 -4.788 5.892 1.906 1.00 0.00 H new ATOM 0 HB2 ALA A 56 -5.870 4.721 1.117 1.00 0.00 H new ATOM 0 HB3 ALA A 56 -4.263 5.050 0.429 1.00 0.00 H new ATOM 286 N ALA A 57 -3.849 7.666 -1.094 1.00 0.00 N ATOM 287 CA ALA A 57 -2.873 8.686 -1.475 1.00 0.00 C ATOM 288 C ALA A 57 -1.819 8.973 -0.392 1.00 0.00 C ATOM 289 O ALA A 57 -2.003 9.827 0.469 1.00 0.00 O ATOM 290 CB ALA A 57 -3.578 9.943 -1.977 1.00 0.00 C ATOM 0 H ALA A 57 -3.812 6.843 -1.696 1.00 0.00 H new ATOM 0 HA ALA A 57 -2.294 8.278 -2.304 1.00 0.00 H new ATOM 0 HB1 ALA A 57 -2.835 10.690 -2.256 1.00 0.00 H new ATOM 0 HB2 ALA A 57 -4.188 9.696 -2.846 1.00 0.00 H new ATOM 0 HB3 ALA A 57 -4.216 10.342 -1.188 1.00 0.00 H new ATOM 296 N GLU A 58 -0.706 8.236 -0.477 1.00 0.00 N ATOM 297 CA GLU A 58 0.484 8.330 0.373 1.00 0.00 C ATOM 298 C GLU A 58 0.220 8.754 1.829 1.00 0.00 C ATOM 299 O GLU A 58 0.714 9.754 2.340 1.00 0.00 O ATOM 300 CB GLU A 58 1.603 9.085 -0.336 1.00 0.00 C ATOM 301 CG GLU A 58 1.157 10.434 -0.907 1.00 0.00 C ATOM 302 CD GLU A 58 2.273 11.164 -1.645 1.00 0.00 C ATOM 303 OE1 GLU A 58 2.959 10.488 -2.442 1.00 0.00 O ATOM 304 OE2 GLU A 58 2.405 12.386 -1.418 1.00 0.00 O ATOM 0 H GLU A 58 -0.607 7.511 -1.188 1.00 0.00 H new ATOM 0 HA GLU A 58 0.844 7.311 0.516 1.00 0.00 H new ATOM 0 HB2 GLU A 58 2.422 9.248 0.364 1.00 0.00 H new ATOM 0 HB3 GLU A 58 1.993 8.467 -1.145 1.00 0.00 H new ATOM 0 HG2 GLU A 58 0.321 10.276 -1.588 1.00 0.00 H new ATOM 0 HG3 GLU A 58 0.792 11.064 -0.095 1.00 0.00 H new ATOM 309 N ALA A 59 -0.560 7.910 2.501 1.00 0.00 N ATOM 310 CA ALA A 59 -1.141 8.179 3.814 1.00 0.00 C ATOM 311 C ALA A 59 -0.167 8.021 4.995 1.00 0.00 C ATOM 312 O ALA A 59 -0.480 8.472 6.094 1.00 0.00 O ATOM 313 CB ALA A 59 -2.364 7.275 3.994 1.00 0.00 C ATOM 0 H ALA A 59 -0.813 6.992 2.135 1.00 0.00 H new ATOM 0 HA ALA A 59 -1.420 9.233 3.831 1.00 0.00 H new ATOM 0 HB1 ALA A 59 -2.813 7.461 4.970 1.00 0.00 H new ATOM 0 HB2 ALA A 59 -3.093 7.489 3.212 1.00 0.00 H new ATOM 0 HB3 ALA A 59 -2.058 6.231 3.928 1.00 0.00 H new ATOM 319 N GLU A 60 0.945 7.294 4.815 1.00 0.00 N ATOM 320 CA GLU A 60 2.007 7.017 5.791 1.00 0.00 C ATOM 321 C GLU A 60 1.589 5.993 6.855 1.00 0.00 C ATOM 322 O GLU A 60 2.351 5.096 7.203 1.00 0.00 O ATOM 323 CB GLU A 60 2.554 8.303 6.428 1.00 0.00 C ATOM 324 CG GLU A 60 3.138 9.280 5.396 1.00 0.00 C ATOM 325 CD GLU A 60 3.854 10.447 6.067 1.00 0.00 C ATOM 326 OE1 GLU A 60 3.146 11.263 6.695 1.00 0.00 O ATOM 327 OE2 GLU A 60 5.098 10.485 5.958 1.00 0.00 O ATOM 0 H GLU A 60 1.139 6.852 3.917 1.00 0.00 H new ATOM 0 HA GLU A 60 2.820 6.561 5.227 1.00 0.00 H new ATOM 0 HB2 GLU A 60 1.754 8.799 6.978 1.00 0.00 H new ATOM 0 HB3 GLU A 60 3.326 8.044 7.153 1.00 0.00 H new ATOM 0 HG2 GLU A 60 3.835 8.750 4.747 1.00 0.00 H new ATOM 0 HG3 GLU A 60 2.338 9.660 4.761 1.00 0.00 H new ATOM 332 N ALA A 61 0.348 6.099 7.331 1.00 0.00 N ATOM 333 CA ALA A 61 -0.237 5.421 8.489 1.00 0.00 C ATOM 334 C ALA A 61 -0.451 3.909 8.334 1.00 0.00 C ATOM 335 O ALA A 61 -1.322 3.340 8.989 1.00 0.00 O ATOM 336 CB ALA A 61 -1.585 6.089 8.764 1.00 0.00 C ATOM 0 H ALA A 61 -0.330 6.712 6.879 1.00 0.00 H new ATOM 0 HA ALA A 61 0.477 5.519 9.307 1.00 0.00 H new ATOM 0 HB1 ALA A 61 -2.058 5.613 9.623 1.00 0.00 H new ATOM 0 HB2 ALA A 61 -1.430 7.147 8.975 1.00 0.00 H new ATOM 0 HB3 ALA A 61 -2.228 5.983 7.890 1.00 0.00 H new ATOM 342 N GLU A 62 0.300 3.259 7.446 1.00 0.00 N ATOM 343 CA GLU A 62 0.400 1.811 7.350 1.00 0.00 C ATOM 344 C GLU A 62 -0.894 1.164 6.837 1.00 0.00 C ATOM 345 O GLU A 62 -1.047 -0.055 6.868 1.00 0.00 O ATOM 346 CB GLU A 62 0.896 1.242 8.691 1.00 0.00 C ATOM 347 CG GLU A 62 2.079 2.053 9.259 1.00 0.00 C ATOM 348 CD GLU A 62 2.622 1.447 10.547 1.00 0.00 C ATOM 349 OE1 GLU A 62 2.094 1.823 11.614 1.00 0.00 O ATOM 350 OE2 GLU A 62 3.550 0.618 10.437 1.00 0.00 O ATOM 0 H GLU A 62 0.871 3.744 6.754 1.00 0.00 H new ATOM 0 HA GLU A 62 1.140 1.555 6.592 1.00 0.00 H new ATOM 0 HB2 GLU A 62 0.077 1.242 9.410 1.00 0.00 H new ATOM 0 HB3 GLU A 62 1.200 0.204 8.555 1.00 0.00 H new ATOM 0 HG2 GLU A 62 2.876 2.100 8.517 1.00 0.00 H new ATOM 0 HG3 GLU A 62 1.758 3.078 9.448 1.00 0.00 H new ATOM 355 N LYS A 63 -1.820 1.993 6.340 1.00 0.00 N ATOM 356 CA LYS A 63 -3.121 1.562 5.873 1.00 0.00 C ATOM 357 C LYS A 63 -3.661 2.482 4.771 1.00 0.00 C ATOM 358 O LYS A 63 -3.633 3.705 4.892 1.00 0.00 O ATOM 359 CB LYS A 63 -4.068 1.476 7.079 1.00 0.00 C ATOM 360 CG LYS A 63 -4.311 2.802 7.818 1.00 0.00 C ATOM 361 CD LYS A 63 -5.525 3.623 7.339 1.00 0.00 C ATOM 362 CE LYS A 63 -6.924 3.072 7.671 1.00 0.00 C ATOM 363 NZ LYS A 63 -7.349 1.954 6.795 1.00 0.00 N ATOM 0 H LYS A 63 -1.672 2.999 6.254 1.00 0.00 H new ATOM 0 HA LYS A 63 -3.039 0.576 5.417 1.00 0.00 H new ATOM 0 HB2 LYS A 63 -5.028 1.087 6.740 1.00 0.00 H new ATOM 0 HB3 LYS A 63 -3.663 0.753 7.787 1.00 0.00 H new ATOM 0 HG2 LYS A 63 -4.437 2.587 8.879 1.00 0.00 H new ATOM 0 HG3 LYS A 63 -3.418 3.419 7.722 1.00 0.00 H new ATOM 0 HD2 LYS A 63 -5.446 4.623 7.766 1.00 0.00 H new ATOM 0 HD3 LYS A 63 -5.453 3.732 6.257 1.00 0.00 H new ATOM 0 HE2 LYS A 63 -6.935 2.734 8.707 1.00 0.00 H new ATOM 0 HE3 LYS A 63 -7.651 3.880 7.592 1.00 0.00 H new ATOM 0 HZ1 LYS A 63 -8.374 2.013 6.630 1.00 0.00 H new ATOM 0 HZ2 LYS A 63 -6.848 2.016 5.886 1.00 0.00 H new ATOM 0 HZ3 LYS A 63 -7.124 1.048 7.254 1.00 0.00 H new ATOM 373 N CYS A 64 -4.157 1.874 3.695 1.00 0.00 N ATOM 374 CA CYS A 64 -5.142 2.403 2.766 1.00 0.00 C ATOM 375 C CYS A 64 -6.506 1.809 3.144 1.00 0.00 C ATOM 376 O CYS A 64 -6.736 1.491 4.321 1.00 0.00 O ATOM 377 CB CYS A 64 -4.696 2.085 1.321 1.00 0.00 C ATOM 378 SG CYS A 64 -4.758 0.346 0.894 1.00 0.00 S ATOM 0 H CYS A 64 -3.858 0.934 3.435 1.00 0.00 H new ATOM 0 HA CYS A 64 -5.230 3.488 2.822 1.00 0.00 H new ATOM 0 HB2 CYS A 64 -5.329 2.640 0.628 1.00 0.00 H new ATOM 0 HB3 CYS A 64 -3.677 2.445 1.181 1.00 0.00 H new ATOM 382 N SER A 65 -7.394 1.585 2.177 1.00 0.00 N ATOM 383 CA SER A 65 -8.521 0.673 2.360 1.00 0.00 C ATOM 384 C SER A 65 -8.635 -0.416 1.290 1.00 0.00 C ATOM 385 O SER A 65 -9.328 -1.404 1.533 1.00 0.00 O ATOM 386 CB SER A 65 -9.825 1.467 2.447 1.00 0.00 C ATOM 387 OG SER A 65 -10.874 0.601 2.845 1.00 0.00 O ATOM 0 H SER A 65 -7.354 2.024 1.257 1.00 0.00 H new ATOM 0 HA SER A 65 -8.331 0.146 3.295 1.00 0.00 H new ATOM 0 HB2 SER A 65 -9.720 2.283 3.162 1.00 0.00 H new ATOM 0 HB3 SER A 65 -10.056 1.917 1.481 1.00 0.00 H new ATOM 0 HG SER A 65 -10.612 -0.328 2.678 1.00 0.00 H new ATOM 392 N CYS A 66 -8.016 -0.263 0.115 1.00 0.00 N ATOM 393 CA CYS A 66 -8.388 -1.053 -1.052 1.00 0.00 C ATOM 394 C CYS A 66 -7.723 -2.419 -1.069 1.00 0.00 C ATOM 395 O CYS A 66 -8.333 -3.429 -1.406 1.00 0.00 O ATOM 396 CB CYS A 66 -8.137 -0.217 -2.305 1.00 0.00 C ATOM 397 SG CYS A 66 -6.411 -0.097 -2.865 1.00 0.00 S ATOM 0 H CYS A 66 -7.258 0.400 -0.048 1.00 0.00 H new ATOM 0 HA CYS A 66 -9.451 -1.289 -1.013 1.00 0.00 H new ATOM 0 HB2 CYS A 66 -8.732 -0.633 -3.118 1.00 0.00 H new ATOM 0 HB3 CYS A 66 -8.508 0.792 -2.123 1.00 0.00 H new ATOM 401 N CYS A 67 -6.466 -2.455 -0.638 1.00 0.00 N ATOM 402 CA CYS A 67 -5.740 -3.693 -0.456 1.00 0.00 C ATOM 403 C CYS A 67 -6.377 -4.579 0.617 1.00 0.00 C ATOM 404 O CYS A 67 -6.397 -5.808 0.519 1.00 0.00 O ATOM 405 CB CYS A 67 -4.288 -3.382 -0.124 1.00 0.00 C ATOM 406 SG CYS A 67 -3.514 -2.625 -1.534 1.00 0.00 S ATOM 0 H CYS A 67 -5.927 -1.621 -0.406 1.00 0.00 H new ATOM 0 HA CYS A 67 -5.782 -4.258 -1.387 1.00 0.00 H new ATOM 0 HB2 CYS A 67 -4.234 -2.715 0.737 1.00 0.00 H new ATOM 0 HB3 CYS A 67 -3.761 -4.297 0.148 1.00 0.00 H new ATOM 410 N GLN A 68 -6.859 -3.920 1.663 1.00 0.00 N ATOM 411 CA GLN A 68 -7.700 -4.500 2.695 1.00 0.00 C ATOM 412 C GLN A 68 -9.183 -4.212 2.429 1.00 0.00 C ATOM 413 O GLN A 68 -10.041 -4.567 3.236 1.00 0.00 O ATOM 414 CB GLN A 68 -7.222 -3.994 4.055 1.00 0.00 C ATOM 415 CG GLN A 68 -7.386 -2.484 4.282 1.00 0.00 C ATOM 416 CD GLN A 68 -6.768 -2.071 5.612 1.00 0.00 C ATOM 417 OE1 GLN A 68 -6.633 -2.869 6.529 1.00 0.00 O ATOM 418 NE2 GLN A 68 -6.335 -0.830 5.753 1.00 0.00 N ATOM 0 H GLN A 68 -6.666 -2.931 1.819 1.00 0.00 H new ATOM 0 HA GLN A 68 -7.612 -5.586 2.688 1.00 0.00 H new ATOM 0 HB2 GLN A 68 -7.768 -4.524 4.835 1.00 0.00 H new ATOM 0 HB3 GLN A 68 -6.169 -4.251 4.172 1.00 0.00 H new ATOM 0 HG2 GLN A 68 -6.912 -1.935 3.469 1.00 0.00 H new ATOM 0 HG3 GLN A 68 -8.444 -2.222 4.269 1.00 0.00 H new ATOM 0 HE21 GLN A 68 -6.446 -0.162 4.991 1.00 0.00 H new ATOM 0 HE22 GLN A 68 -5.890 -0.541 6.624 1.00 0.00 H new TER 425 GLN A 68 HETATM 426 CD CD A 69 1.182 0.115 -4.233 1.00 0.00 CD HETATM 427 CD CD A 70 -0.690 1.306 -0.997 1.00 0.00 CD HETATM 428 CD CD A 71 -1.022 -2.376 -1.686 1.00 0.00 CD HETATM 429 CD CD A 72 -4.316 -0.266 -1.495 1.00 0.00 CD