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+ 143:sc= 1.34 (180deg=0.942) USER MOD Set 1.2: A 65 SER OG : rot 77:sc= 1.48 USER MOD Single : A 32 LYS NZ :NH3+ -167:sc= -0.0059 (180deg=-0.146) USER MOD Single : A 33 SER OG : rot 37:sc= 0.916 USER MOD Single : A 36 SER OG : rot 167:sc= 1.31 USER MOD Single : A 44 LYS NZ :NH3+ -164:sc= 1.29 (180deg=1.13) USER MOD Single : A 47 LYS NZ :NH3+ -162:sc= 1.28 (180deg=0.893) USER MOD Single : A 52 LYS NZ :NH3+ -140:sc= 0.595 (180deg=-1!) USER MOD Single : A 68 GLN : amide:sc= 0.96 K(o=0.96,f=0) USER MOD ----------------------------------------------------------------- ATOM 1 N LYS A 32 6.588 -3.118 4.014 1.00 0.00 N ATOM 2 CA LYS A 32 7.621 -3.592 3.100 1.00 0.00 C ATOM 3 C LYS A 32 7.024 -3.999 1.743 1.00 0.00 C ATOM 4 O LYS A 32 7.253 -5.093 1.234 1.00 0.00 O ATOM 5 CB LYS A 32 8.417 -4.707 3.800 1.00 0.00 C ATOM 6 CG LYS A 32 9.726 -5.112 3.110 1.00 0.00 C ATOM 7 CD LYS A 32 10.717 -3.938 3.072 1.00 0.00 C ATOM 8 CE LYS A 32 12.112 -4.359 2.593 1.00 0.00 C ATOM 9 NZ LYS A 32 12.780 -5.259 3.557 1.00 0.00 N ATOM 0 HA LYS A 32 8.320 -2.790 2.860 1.00 0.00 H new ATOM 0 HB2 LYS A 32 8.646 -4.384 4.816 1.00 0.00 H new ATOM 0 HB3 LYS A 32 7.781 -5.588 3.881 1.00 0.00 H new ATOM 0 HG2 LYS A 32 10.174 -5.953 3.638 1.00 0.00 H new ATOM 0 HG3 LYS A 32 9.517 -5.448 2.095 1.00 0.00 H new ATOM 0 HD2 LYS A 32 10.329 -3.161 2.413 1.00 0.00 H new ATOM 0 HD3 LYS A 32 10.795 -3.501 4.067 1.00 0.00 H new ATOM 0 HE2 LYS A 32 12.028 -4.859 1.628 1.00 0.00 H new ATOM 0 HE3 LYS A 32 12.726 -3.471 2.440 1.00 0.00 H new ATOM 0 HZ1 LYS A 32 13.787 -5.344 3.312 1.00 0.00 H new ATOM 0 HZ2 LYS A 32 12.688 -4.869 4.517 1.00 0.00 H new ATOM 0 HZ3 LYS A 32 12.335 -6.198 3.521 1.00 0.00 H new ATOM 19 N SER A 33 6.230 -3.087 1.184 1.00 0.00 N ATOM 20 CA SER A 33 5.347 -3.288 0.038 1.00 0.00 C ATOM 21 C SER A 33 5.915 -2.685 -1.252 1.00 0.00 C ATOM 22 O SER A 33 6.453 -3.410 -2.089 1.00 0.00 O ATOM 23 CB SER A 33 3.955 -2.771 0.467 1.00 0.00 C ATOM 24 OG SER A 33 3.245 -2.070 -0.531 1.00 0.00 O ATOM 0 H SER A 33 6.184 -2.132 1.540 1.00 0.00 H new ATOM 0 HA SER A 33 5.256 -4.341 -0.230 1.00 0.00 H new ATOM 0 HB2 SER A 33 3.353 -3.620 0.791 1.00 0.00 H new ATOM 0 HB3 SER A 33 4.077 -2.118 1.331 1.00 0.00 H new ATOM 0 HG SER A 33 3.407 -2.488 -1.403 1.00 0.00 H new ATOM 29 N CYS A 34 5.785 -1.373 -1.420 1.00 0.00 N ATOM 30 CA CYS A 34 6.013 -0.651 -2.679 1.00 0.00 C ATOM 31 C CYS A 34 5.611 0.790 -2.450 1.00 0.00 C ATOM 32 O CYS A 34 6.377 1.726 -2.659 1.00 0.00 O ATOM 33 CB CYS A 34 5.248 -1.274 -3.876 1.00 0.00 C ATOM 34 SG CYS A 34 3.552 -1.822 -3.492 1.00 0.00 S ATOM 0 H CYS A 34 5.508 -0.755 -0.658 1.00 0.00 H new ATOM 0 HA CYS A 34 7.066 -0.719 -2.952 1.00 0.00 H new ATOM 0 HB2 CYS A 34 5.205 -0.543 -4.683 1.00 0.00 H new ATOM 0 HB3 CYS A 34 5.816 -2.127 -4.249 1.00 0.00 H new ATOM 38 N CYS A 35 4.405 0.901 -1.920 1.00 0.00 N ATOM 39 CA CYS A 35 3.971 1.973 -1.072 1.00 0.00 C ATOM 40 C CYS A 35 4.384 1.702 0.381 1.00 0.00 C ATOM 41 O CYS A 35 4.938 0.642 0.690 1.00 0.00 O ATOM 42 CB CYS A 35 2.457 1.897 -1.065 1.00 0.00 C ATOM 43 SG CYS A 35 1.563 1.716 -2.614 1.00 0.00 S ATOM 0 H CYS A 35 3.675 0.208 -2.083 1.00 0.00 H new ATOM 0 HA CYS A 35 4.385 2.919 -1.422 1.00 0.00 H new ATOM 0 HB2 CYS A 35 2.177 1.058 -0.428 1.00 0.00 H new ATOM 0 HB3 CYS A 35 2.089 2.801 -0.581 1.00 0.00 H new ATOM 47 N SER A 36 3.910 2.600 1.253 1.00 0.00 N ATOM 48 CA SER A 36 3.723 2.420 2.693 1.00 0.00 C ATOM 49 C SER A 36 2.320 1.882 3.067 1.00 0.00 C ATOM 50 O SER A 36 2.186 1.099 3.999 1.00 0.00 O ATOM 51 CB SER A 36 3.928 3.771 3.396 1.00 0.00 C ATOM 52 OG SER A 36 5.035 4.477 2.873 1.00 0.00 O ATOM 0 H SER A 36 3.629 3.532 0.949 1.00 0.00 H new ATOM 0 HA SER A 36 4.454 1.678 3.016 1.00 0.00 H new ATOM 0 HB2 SER A 36 3.028 4.376 3.288 1.00 0.00 H new ATOM 0 HB3 SER A 36 4.075 3.606 4.463 1.00 0.00 H new ATOM 0 HG SER A 36 5.014 5.403 3.194 1.00 0.00 H new ATOM 57 N CYS A 37 1.251 2.344 2.395 1.00 0.00 N ATOM 58 CA CYS A 37 -0.156 2.222 2.842 1.00 0.00 C ATOM 59 C CYS A 37 -0.792 0.828 2.895 1.00 0.00 C ATOM 60 O CYS A 37 -2.016 0.714 2.981 1.00 0.00 O ATOM 61 CB CYS A 37 -1.081 3.163 2.052 1.00 0.00 C ATOM 62 SG CYS A 37 -0.784 3.315 0.264 1.00 0.00 S ATOM 0 H CYS A 37 1.340 2.827 1.501 1.00 0.00 H new ATOM 0 HA CYS A 37 -0.067 2.510 3.889 1.00 0.00 H new ATOM 0 HB2 CYS A 37 -2.108 2.826 2.196 1.00 0.00 H new ATOM 0 HB3 CYS A 37 -1.007 4.157 2.492 1.00 0.00 H new ATOM 66 N CYS A 38 -0.002 -0.226 2.862 1.00 0.00 N ATOM 67 CA CYS A 38 -0.433 -1.584 2.638 1.00 0.00 C ATOM 68 C CYS A 38 0.777 -2.478 2.942 1.00 0.00 C ATOM 69 O CYS A 38 1.908 -2.011 2.849 1.00 0.00 O ATOM 70 CB CYS A 38 -1.042 -1.639 1.249 1.00 0.00 C ATOM 71 SG CYS A 38 -0.144 -0.777 -0.058 1.00 0.00 S ATOM 0 H CYS A 38 1.006 -0.151 2.998 1.00 0.00 H new ATOM 0 HA CYS A 38 -1.225 -1.957 3.287 1.00 0.00 H new ATOM 0 HB2 CYS A 38 -1.142 -2.686 0.961 1.00 0.00 H new ATOM 0 HB3 CYS A 38 -2.049 -1.225 1.301 1.00 0.00 H new ATOM 75 N PRO A 39 0.556 -3.708 3.424 1.00 0.00 N ATOM 76 CA PRO A 39 1.463 -4.358 4.361 1.00 0.00 C ATOM 77 C PRO A 39 2.852 -4.602 3.767 1.00 0.00 C ATOM 78 O PRO A 39 3.874 -4.187 4.312 1.00 0.00 O ATOM 79 CB PRO A 39 0.754 -5.671 4.742 1.00 0.00 C ATOM 80 CG PRO A 39 -0.246 -5.933 3.610 1.00 0.00 C ATOM 81 CD PRO A 39 -0.610 -4.528 3.148 1.00 0.00 C ATOM 0 HA PRO A 39 1.657 -3.730 5.231 1.00 0.00 H new ATOM 0 HB2 PRO A 39 1.467 -6.490 4.835 1.00 0.00 H new ATOM 0 HB3 PRO A 39 0.246 -5.580 5.702 1.00 0.00 H new ATOM 0 HG2 PRO A 39 0.198 -6.521 2.806 1.00 0.00 H new ATOM 0 HG3 PRO A 39 -1.120 -6.482 3.961 1.00 0.00 H new ATOM 0 HD2 PRO A 39 -0.854 -4.516 2.086 1.00 0.00 H new ATOM 0 HD3 PRO A 39 -1.485 -4.156 3.680 1.00 0.00 H new ATOM 86 N ALA A 40 2.849 -5.343 2.660 1.00 0.00 N ATOM 87 CA ALA A 40 3.980 -5.997 2.014 1.00 0.00 C ATOM 88 C ALA A 40 3.498 -7.096 1.065 1.00 0.00 C ATOM 89 O ALA A 40 4.088 -7.321 0.013 1.00 0.00 O ATOM 90 CB ALA A 40 4.974 -6.525 3.037 1.00 0.00 C ATOM 0 H ALA A 40 1.981 -5.514 2.152 1.00 0.00 H new ATOM 0 HA ALA A 40 4.507 -5.253 1.417 1.00 0.00 H new ATOM 0 HB1 ALA A 40 5.805 -7.007 2.522 1.00 0.00 H new ATOM 0 HB2 ALA A 40 5.351 -5.698 3.639 1.00 0.00 H new ATOM 0 HB3 ALA A 40 4.480 -7.249 3.684 1.00 0.00 H new ATOM 96 N GLU A 41 2.391 -7.746 1.433 1.00 0.00 N ATOM 97 CA GLU A 41 1.822 -8.883 0.740 1.00 0.00 C ATOM 98 C GLU A 41 0.472 -8.548 0.098 1.00 0.00 C ATOM 99 O GLU A 41 -0.236 -9.465 -0.315 1.00 0.00 O ATOM 100 CB GLU A 41 1.717 -10.040 1.745 1.00 0.00 C ATOM 101 CG GLU A 41 0.843 -9.705 2.968 1.00 0.00 C ATOM 102 CD GLU A 41 0.749 -10.881 3.931 1.00 0.00 C ATOM 103 OE1 GLU A 41 1.795 -11.188 4.542 1.00 0.00 O ATOM 104 OE2 GLU A 41 -0.363 -11.439 4.038 1.00 0.00 O ATOM 0 H GLU A 41 1.852 -7.476 2.256 1.00 0.00 H new ATOM 0 HA GLU A 41 2.468 -9.174 -0.088 1.00 0.00 H new ATOM 0 HB2 GLU A 41 1.305 -10.914 1.241 1.00 0.00 H new ATOM 0 HB3 GLU A 41 2.717 -10.310 2.084 1.00 0.00 H new ATOM 0 HG2 GLU A 41 1.259 -8.842 3.487 1.00 0.00 H new ATOM 0 HG3 GLU A 41 -0.157 -9.426 2.636 1.00 0.00 H new ATOM 109 N CYS A 42 0.075 -7.264 -0.015 1.00 0.00 N ATOM 110 CA CYS A 42 -1.181 -6.956 -0.687 1.00 0.00 C ATOM 111 C CYS A 42 -1.284 -7.470 -2.133 1.00 0.00 C ATOM 112 O CYS A 42 -1.004 -6.785 -3.123 1.00 0.00 O ATOM 113 CB CYS A 42 -1.517 -5.482 -0.638 1.00 0.00 C ATOM 114 SG CYS A 42 -0.122 -4.547 -1.186 1.00 0.00 S ATOM 0 H CYS A 42 0.591 -6.458 0.339 1.00 0.00 H new ATOM 0 HA CYS A 42 -1.921 -7.510 -0.110 1.00 0.00 H new ATOM 0 HB2 CYS A 42 -2.380 -5.273 -1.270 1.00 0.00 H new ATOM 0 HB3 CYS A 42 -1.787 -5.192 0.377 1.00 0.00 H new ATOM 118 N GLU A 43 -1.936 -8.615 -2.228 1.00 0.00 N ATOM 119 CA GLU A 43 -2.404 -9.322 -3.419 1.00 0.00 C ATOM 120 C GLU A 43 -2.990 -8.387 -4.472 1.00 0.00 C ATOM 121 O GLU A 43 -3.098 -8.747 -5.646 1.00 0.00 O ATOM 122 CB GLU A 43 -3.556 -10.284 -3.080 1.00 0.00 C ATOM 123 CG GLU A 43 -3.518 -11.062 -1.763 1.00 0.00 C ATOM 124 CD GLU A 43 -4.893 -11.658 -1.494 1.00 0.00 C ATOM 125 OE1 GLU A 43 -5.790 -10.836 -1.192 1.00 0.00 O ATOM 126 OE2 GLU A 43 -5.044 -12.882 -1.671 1.00 0.00 O ATOM 0 H GLU A 43 -2.179 -9.133 -1.383 1.00 0.00 H new ATOM 0 HA GLU A 43 -1.519 -9.835 -3.794 1.00 0.00 H new ATOM 0 HB2 GLU A 43 -4.480 -9.706 -3.093 1.00 0.00 H new ATOM 0 HB3 GLU A 43 -3.624 -11.012 -3.889 1.00 0.00 H new ATOM 0 HG2 GLU A 43 -2.770 -11.853 -1.815 1.00 0.00 H new ATOM 0 HG3 GLU A 43 -3.228 -10.402 -0.945 1.00 0.00 H new ATOM 131 N LYS A 44 -3.504 -7.251 -4.003 1.00 0.00 N ATOM 132 CA LYS A 44 -4.160 -6.247 -4.788 1.00 0.00 C ATOM 133 C LYS A 44 -3.096 -5.405 -5.496 1.00 0.00 C ATOM 134 O LYS A 44 -3.131 -5.284 -6.721 1.00 0.00 O ATOM 135 CB LYS A 44 -5.097 -5.442 -3.870 1.00 0.00 C ATOM 136 CG LYS A 44 -6.105 -6.285 -3.059 1.00 0.00 C ATOM 137 CD LYS A 44 -5.516 -6.829 -1.744 1.00 0.00 C ATOM 138 CE LYS A 44 -6.575 -7.326 -0.747 1.00 0.00 C ATOM 139 NZ LYS A 44 -7.168 -8.622 -1.137 1.00 0.00 N ATOM 0 H LYS A 44 -3.464 -7.009 -3.013 1.00 0.00 H new ATOM 0 HA LYS A 44 -4.785 -6.675 -5.571 1.00 0.00 H new ATOM 0 HB2 LYS A 44 -4.489 -4.863 -3.175 1.00 0.00 H new ATOM 0 HB3 LYS A 44 -5.652 -4.728 -4.479 1.00 0.00 H new ATOM 0 HG2 LYS A 44 -6.981 -5.676 -2.834 1.00 0.00 H new ATOM 0 HG3 LYS A 44 -6.446 -7.120 -3.671 1.00 0.00 H new ATOM 0 HD2 LYS A 44 -4.835 -7.648 -1.974 1.00 0.00 H new ATOM 0 HD3 LYS A 44 -4.924 -6.045 -1.270 1.00 0.00 H new ATOM 0 HE2 LYS A 44 -6.121 -7.422 0.239 1.00 0.00 H new ATOM 0 HE3 LYS A 44 -7.366 -6.581 -0.663 1.00 0.00 H new ATOM 0 HZ1 LYS A 44 -8.044 -8.779 -0.599 1.00 0.00 H new ATOM 0 HZ2 LYS A 44 -7.383 -8.613 -2.155 1.00 0.00 H new ATOM 0 HZ3 LYS A 44 -6.495 -9.388 -0.932 1.00 0.00 H new ATOM 149 N CYS A 45 -2.083 -4.915 -4.764 1.00 0.00 N ATOM 150 CA CYS A 45 -0.990 -4.206 -5.449 1.00 0.00 C ATOM 151 C CYS A 45 -0.195 -5.186 -6.300 1.00 0.00 C ATOM 152 O CYS A 45 0.290 -4.792 -7.360 1.00 0.00 O ATOM 153 CB CYS A 45 -0.046 -3.464 -4.498 1.00 0.00 C ATOM 154 SG CYS A 45 -0.488 -1.737 -4.087 1.00 0.00 S ATOM 0 H CYS A 45 -1.996 -4.989 -3.750 1.00 0.00 H new ATOM 0 HA CYS A 45 -1.459 -3.446 -6.074 1.00 0.00 H new ATOM 0 HB2 CYS A 45 0.016 -4.030 -3.569 1.00 0.00 H new ATOM 0 HB3 CYS A 45 0.951 -3.465 -4.938 1.00 0.00 H new ATOM 158 N ALA A 46 -0.123 -6.455 -5.873 1.00 0.00 N ATOM 159 CA ALA A 46 0.586 -7.486 -6.626 1.00 0.00 C ATOM 160 C ALA A 46 0.060 -7.658 -8.062 1.00 0.00 C ATOM 161 O ALA A 46 0.736 -8.261 -8.893 1.00 0.00 O ATOM 162 CB ALA A 46 0.531 -8.807 -5.855 1.00 0.00 C ATOM 0 H ALA A 46 -0.550 -6.787 -5.008 1.00 0.00 H new ATOM 0 HA ALA A 46 1.622 -7.163 -6.730 1.00 0.00 H new ATOM 0 HB1 ALA A 46 1.060 -9.578 -6.416 1.00 0.00 H new ATOM 0 HB2 ALA A 46 1.002 -8.679 -4.880 1.00 0.00 H new ATOM 0 HB3 ALA A 46 -0.508 -9.106 -5.719 1.00 0.00 H new ATOM 168 N LYS A 47 -1.145 -7.152 -8.359 1.00 0.00 N ATOM 169 CA LYS A 47 -1.678 -7.100 -9.715 1.00 0.00 C ATOM 170 C LYS A 47 -1.137 -5.878 -10.465 1.00 0.00 C ATOM 171 O LYS A 47 -0.508 -6.015 -11.511 1.00 0.00 O ATOM 172 CB LYS A 47 -3.211 -7.094 -9.675 1.00 0.00 C ATOM 173 CG LYS A 47 -3.689 -8.161 -8.691 1.00 0.00 C ATOM 174 CD LYS A 47 -5.102 -8.661 -8.997 1.00 0.00 C ATOM 175 CE LYS A 47 -5.711 -9.388 -7.787 1.00 0.00 C ATOM 176 NZ LYS A 47 -4.744 -10.296 -7.130 1.00 0.00 N ATOM 0 H LYS A 47 -1.776 -6.767 -7.656 1.00 0.00 H new ATOM 0 HA LYS A 47 -1.352 -7.988 -10.256 1.00 0.00 H new ATOM 0 HB2 LYS A 47 -3.576 -6.112 -9.372 1.00 0.00 H new ATOM 0 HB3 LYS A 47 -3.614 -7.291 -10.668 1.00 0.00 H new ATOM 0 HG2 LYS A 47 -2.998 -9.004 -8.712 1.00 0.00 H new ATOM 0 HG3 LYS A 47 -3.664 -7.754 -7.680 1.00 0.00 H new ATOM 0 HD2 LYS A 47 -5.736 -7.819 -9.275 1.00 0.00 H new ATOM 0 HD3 LYS A 47 -5.074 -9.335 -9.853 1.00 0.00 H new ATOM 0 HE2 LYS A 47 -6.064 -8.652 -7.064 1.00 0.00 H new ATOM 0 HE3 LYS A 47 -6.581 -9.960 -8.110 1.00 0.00 H new ATOM 0 HZ1 LYS A 47 -5.257 -10.976 -6.534 1.00 0.00 H new ATOM 0 HZ2 LYS A 47 -4.203 -10.810 -7.854 1.00 0.00 H new ATOM 0 HZ3 LYS A 47 -4.092 -9.741 -6.540 1.00 0.00 H new ATOM 186 N ASP A 48 -1.429 -4.690 -9.926 1.00 0.00 N ATOM 187 CA ASP A 48 -1.169 -3.412 -10.578 1.00 0.00 C ATOM 188 C ASP A 48 -1.175 -2.231 -9.574 1.00 0.00 C ATOM 189 O ASP A 48 -1.888 -1.249 -9.771 1.00 0.00 O ATOM 190 CB ASP A 48 -2.211 -3.282 -11.707 1.00 0.00 C ATOM 191 CG ASP A 48 -2.058 -2.035 -12.556 1.00 0.00 C ATOM 192 OD1 ASP A 48 -0.948 -1.473 -12.651 1.00 0.00 O ATOM 193 OD2 ASP A 48 -3.077 -1.553 -13.093 1.00 0.00 O ATOM 0 H ASP A 48 -1.861 -4.593 -9.007 1.00 0.00 H new ATOM 0 HA ASP A 48 -0.166 -3.377 -11.002 1.00 0.00 H new ATOM 0 HB2 ASP A 48 -2.142 -4.158 -12.352 1.00 0.00 H new ATOM 0 HB3 ASP A 48 -3.208 -3.288 -11.268 1.00 0.00 H new ATOM 197 N CYS A 49 -0.400 -2.324 -8.478 1.00 0.00 N ATOM 198 CA CYS A 49 -0.175 -1.246 -7.488 1.00 0.00 C ATOM 199 C CYS A 49 -1.421 -0.372 -7.202 1.00 0.00 C ATOM 200 O CYS A 49 -1.384 0.855 -7.244 1.00 0.00 O ATOM 201 CB CYS A 49 1.163 -0.532 -7.795 1.00 0.00 C ATOM 202 SG CYS A 49 1.895 0.456 -6.433 1.00 0.00 S ATOM 0 H CYS A 49 0.105 -3.179 -8.246 1.00 0.00 H new ATOM 0 HA CYS A 49 -0.042 -1.679 -6.497 1.00 0.00 H new ATOM 0 HB2 CYS A 49 1.890 -1.285 -8.099 1.00 0.00 H new ATOM 0 HB3 CYS A 49 1.010 0.126 -8.650 1.00 0.00 H new ATOM 206 N VAL A 50 -2.526 -1.042 -6.845 1.00 0.00 N ATOM 207 CA VAL A 50 -3.932 -0.607 -6.739 1.00 0.00 C ATOM 208 C VAL A 50 -4.241 0.803 -6.249 1.00 0.00 C ATOM 209 O VAL A 50 -5.333 1.317 -6.486 1.00 0.00 O ATOM 210 CB VAL A 50 -4.749 -1.627 -5.903 1.00 0.00 C ATOM 211 CG1 VAL A 50 -5.064 -2.804 -6.829 1.00 0.00 C ATOM 212 CG2 VAL A 50 -4.080 -2.020 -4.604 1.00 0.00 C ATOM 0 H VAL A 50 -2.448 -2.027 -6.591 1.00 0.00 H new ATOM 0 HA VAL A 50 -4.229 -0.571 -7.787 1.00 0.00 H new ATOM 0 HB VAL A 50 -5.678 -1.175 -5.555 1.00 0.00 H new ATOM 0 HG11 VAL A 50 -5.640 -3.552 -6.284 1.00 0.00 H new ATOM 0 HG12 VAL A 50 -5.643 -2.451 -7.682 1.00 0.00 H new ATOM 0 HG13 VAL A 50 -4.133 -3.249 -7.181 1.00 0.00 H new ATOM 0 HG21 VAL A 50 -4.708 -2.735 -4.073 1.00 0.00 H new ATOM 0 HG22 VAL A 50 -3.112 -2.475 -4.816 1.00 0.00 H new ATOM 0 HG23 VAL A 50 -3.937 -1.134 -3.986 1.00 0.00 H new ATOM 222 N CYS A 51 -3.308 1.416 -5.544 1.00 0.00 N ATOM 223 CA CYS A 51 -3.464 2.751 -4.970 1.00 0.00 C ATOM 224 C CYS A 51 -3.050 3.847 -5.957 1.00 0.00 C ATOM 225 O CYS A 51 -3.465 4.992 -5.827 1.00 0.00 O ATOM 226 CB CYS A 51 -2.627 2.850 -3.693 1.00 0.00 C ATOM 227 SG CYS A 51 -2.356 1.239 -2.911 1.00 0.00 S ATOM 0 H CYS A 51 -2.400 0.996 -5.347 1.00 0.00 H new ATOM 0 HA CYS A 51 -4.518 2.903 -4.739 1.00 0.00 H new ATOM 0 HB2 CYS A 51 -1.664 3.302 -3.929 1.00 0.00 H new ATOM 0 HB3 CYS A 51 -3.126 3.513 -2.986 1.00 0.00 H new ATOM 231 N LYS A 52 -2.142 3.505 -6.867 1.00 0.00 N ATOM 232 CA LYS A 52 -1.454 4.316 -7.877 1.00 0.00 C ATOM 233 C LYS A 52 -0.966 5.740 -7.585 1.00 0.00 C ATOM 234 O LYS A 52 -0.269 6.323 -8.413 1.00 0.00 O ATOM 235 CB LYS A 52 -2.116 4.172 -9.252 1.00 0.00 C ATOM 236 CG LYS A 52 -2.059 2.712 -9.707 1.00 0.00 C ATOM 237 CD LYS A 52 -2.345 2.606 -11.208 1.00 0.00 C ATOM 238 CE LYS A 52 -2.234 1.137 -11.616 1.00 0.00 C ATOM 239 NZ LYS A 52 -2.294 0.949 -13.078 1.00 0.00 N ATOM 0 H LYS A 52 -1.831 2.535 -6.923 1.00 0.00 H new ATOM 0 HA LYS A 52 -0.473 3.842 -7.847 1.00 0.00 H new ATOM 0 HB2 LYS A 52 -3.152 4.507 -9.203 1.00 0.00 H new ATOM 0 HB3 LYS A 52 -1.609 4.808 -9.978 1.00 0.00 H new ATOM 0 HG2 LYS A 52 -1.076 2.295 -9.488 1.00 0.00 H new ATOM 0 HG3 LYS A 52 -2.787 2.123 -9.150 1.00 0.00 H new ATOM 0 HD2 LYS A 52 -3.341 2.988 -11.433 1.00 0.00 H new ATOM 0 HD3 LYS A 52 -1.636 3.211 -11.773 1.00 0.00 H new ATOM 0 HE2 LYS A 52 -1.296 0.729 -11.239 1.00 0.00 H new ATOM 0 HE3 LYS A 52 -3.039 0.572 -11.147 1.00 0.00 H new ATOM 0 HZ1 LYS A 52 -2.863 0.106 -13.297 1.00 0.00 H new ATOM 0 HZ2 LYS A 52 -2.729 1.785 -13.518 1.00 0.00 H new ATOM 0 HZ3 LYS A 52 -1.332 0.823 -13.452 1.00 0.00 H new ATOM 249 N GLY A 53 -1.179 6.276 -6.392 1.00 0.00 N ATOM 250 CA GLY A 53 -0.684 7.595 -6.005 1.00 0.00 C ATOM 251 C GLY A 53 0.819 7.637 -5.680 1.00 0.00 C ATOM 252 O GLY A 53 1.240 8.403 -4.812 1.00 0.00 O ATOM 0 H GLY A 53 -1.705 5.805 -5.656 1.00 0.00 H new ATOM 0 HA2 GLY A 53 -0.889 8.298 -6.812 1.00 0.00 H new ATOM 0 HA3 GLY A 53 -1.242 7.938 -5.134 1.00 0.00 H new ATOM 256 N GLY A 54 1.634 6.849 -6.397 1.00 0.00 N ATOM 257 CA GLY A 54 3.060 6.606 -6.146 1.00 0.00 C ATOM 258 C GLY A 54 3.927 7.867 -6.048 1.00 0.00 C ATOM 259 O GLY A 54 5.005 7.846 -5.461 1.00 0.00 O ATOM 0 H GLY A 54 1.296 6.337 -7.212 1.00 0.00 H new ATOM 0 HA2 GLY A 54 3.159 6.043 -5.218 1.00 0.00 H new ATOM 0 HA3 GLY A 54 3.451 5.976 -6.945 1.00 0.00 H new ATOM 263 N GLU A 55 3.428 8.971 -6.601 1.00 0.00 N ATOM 264 CA GLU A 55 4.052 10.287 -6.608 1.00 0.00 C ATOM 265 C GLU A 55 4.298 10.802 -5.183 1.00 0.00 C ATOM 266 O GLU A 55 5.281 11.493 -4.922 1.00 0.00 O ATOM 267 CB GLU A 55 3.148 11.263 -7.380 1.00 0.00 C ATOM 268 CG GLU A 55 2.642 10.727 -8.734 1.00 0.00 C ATOM 269 CD GLU A 55 3.745 10.145 -9.608 1.00 0.00 C ATOM 270 OE1 GLU A 55 4.556 10.952 -10.108 1.00 0.00 O ATOM 271 OE2 GLU A 55 3.744 8.904 -9.760 1.00 0.00 O ATOM 0 H GLU A 55 2.528 8.968 -7.082 1.00 0.00 H new ATOM 0 HA GLU A 55 5.023 10.212 -7.097 1.00 0.00 H new ATOM 0 HB2 GLU A 55 2.289 11.513 -6.758 1.00 0.00 H new ATOM 0 HB3 GLU A 55 3.697 12.189 -7.552 1.00 0.00 H new ATOM 0 HG2 GLU A 55 1.889 9.959 -8.553 1.00 0.00 H new ATOM 0 HG3 GLU A 55 2.150 11.535 -9.275 1.00 0.00 H new ATOM 276 N ALA A 56 3.376 10.470 -4.271 1.00 0.00 N ATOM 277 CA ALA A 56 3.441 10.842 -2.859 1.00 0.00 C ATOM 278 C ALA A 56 3.030 9.677 -1.952 1.00 0.00 C ATOM 279 O ALA A 56 3.722 9.373 -0.983 1.00 0.00 O ATOM 280 CB ALA A 56 2.562 12.072 -2.618 1.00 0.00 C ATOM 0 H ALA A 56 2.547 9.923 -4.503 1.00 0.00 H new ATOM 0 HA ALA A 56 4.473 11.088 -2.607 1.00 0.00 H new ATOM 0 HB1 ALA A 56 2.608 12.352 -1.566 1.00 0.00 H new ATOM 0 HB2 ALA A 56 2.920 12.900 -3.230 1.00 0.00 H new ATOM 0 HB3 ALA A 56 1.531 11.841 -2.887 1.00 0.00 H new ATOM 286 N ALA A 57 1.898 9.029 -2.259 1.00 0.00 N ATOM 287 CA ALA A 57 1.414 7.818 -1.591 1.00 0.00 C ATOM 288 C ALA A 57 1.314 7.953 -0.058 1.00 0.00 C ATOM 289 O ALA A 57 1.439 6.991 0.698 1.00 0.00 O ATOM 290 CB ALA A 57 2.313 6.674 -2.038 1.00 0.00 C ATOM 0 H ALA A 57 1.276 9.345 -3.003 1.00 0.00 H new ATOM 0 HA ALA A 57 0.383 7.622 -1.885 1.00 0.00 H new ATOM 0 HB1 ALA A 57 1.988 5.749 -1.563 1.00 0.00 H new ATOM 0 HB2 ALA A 57 2.253 6.566 -3.121 1.00 0.00 H new ATOM 0 HB3 ALA A 57 3.343 6.887 -1.751 1.00 0.00 H new ATOM 296 N GLU A 58 1.067 9.188 0.368 1.00 0.00 N ATOM 297 CA GLU A 58 1.183 9.709 1.725 1.00 0.00 C ATOM 298 C GLU A 58 0.091 9.228 2.692 1.00 0.00 C ATOM 299 O GLU A 58 -0.721 9.984 3.219 1.00 0.00 O ATOM 300 CB GLU A 58 1.353 11.225 1.673 1.00 0.00 C ATOM 301 CG GLU A 58 0.224 11.925 0.908 1.00 0.00 C ATOM 302 CD GLU A 58 0.426 13.431 0.807 1.00 0.00 C ATOM 303 OE1 GLU A 58 0.212 14.105 1.836 1.00 0.00 O ATOM 304 OE2 GLU A 58 0.787 13.875 -0.304 1.00 0.00 O ATOM 0 H GLU A 58 0.755 9.910 -0.282 1.00 0.00 H new ATOM 0 HA GLU A 58 2.082 9.282 2.169 1.00 0.00 H new ATOM 0 HB2 GLU A 58 1.394 11.616 2.690 1.00 0.00 H new ATOM 0 HB3 GLU A 58 2.307 11.463 1.202 1.00 0.00 H new ATOM 0 HG2 GLU A 58 0.155 11.504 -0.095 1.00 0.00 H new ATOM 0 HG3 GLU A 58 -0.725 11.723 1.404 1.00 0.00 H new ATOM 309 N ALA A 59 0.128 7.928 2.962 1.00 0.00 N ATOM 310 CA ALA A 59 -0.762 7.246 3.898 1.00 0.00 C ATOM 311 C ALA A 59 -0.036 6.121 4.651 1.00 0.00 C ATOM 312 O ALA A 59 -0.485 4.979 4.680 1.00 0.00 O ATOM 313 CB ALA A 59 -2.018 6.789 3.146 1.00 0.00 C ATOM 0 H ALA A 59 0.799 7.299 2.522 1.00 0.00 H new ATOM 0 HA ALA A 59 -1.083 7.934 4.680 1.00 0.00 H new ATOM 0 HB1 ALA A 59 -2.690 6.278 3.836 1.00 0.00 H new ATOM 0 HB2 ALA A 59 -2.524 7.656 2.722 1.00 0.00 H new ATOM 0 HB3 ALA A 59 -1.734 6.107 2.344 1.00 0.00 H new ATOM 319 N GLU A 60 1.071 6.484 5.309 1.00 0.00 N ATOM 320 CA GLU A 60 1.976 5.651 6.102 1.00 0.00 C ATOM 321 C GLU A 60 1.303 4.549 6.935 1.00 0.00 C ATOM 322 O GLU A 60 1.867 3.474 7.108 1.00 0.00 O ATOM 323 CB GLU A 60 2.820 6.569 7.002 1.00 0.00 C ATOM 324 CG GLU A 60 3.690 7.574 6.221 1.00 0.00 C ATOM 325 CD GLU A 60 4.704 6.894 5.311 1.00 0.00 C ATOM 326 OE1 GLU A 60 5.798 6.577 5.820 1.00 0.00 O ATOM 327 OE2 GLU A 60 4.359 6.682 4.129 1.00 0.00 O ATOM 0 H GLU A 60 1.382 7.455 5.298 1.00 0.00 H new ATOM 0 HA GLU A 60 2.594 5.105 5.389 1.00 0.00 H new ATOM 0 HB2 GLU A 60 2.156 7.119 7.669 1.00 0.00 H new ATOM 0 HB3 GLU A 60 3.465 5.954 7.629 1.00 0.00 H new ATOM 0 HG2 GLU A 60 3.045 8.217 5.622 1.00 0.00 H new ATOM 0 HG3 GLU A 60 4.216 8.217 6.926 1.00 0.00 H new ATOM 332 N ALA A 61 0.093 4.806 7.438 1.00 0.00 N ATOM 333 CA ALA A 61 -0.692 3.962 8.342 1.00 0.00 C ATOM 334 C ALA A 61 -1.072 2.550 7.852 1.00 0.00 C ATOM 335 O ALA A 61 -1.975 1.944 8.427 1.00 0.00 O ATOM 336 CB ALA A 61 -1.983 4.725 8.642 1.00 0.00 C ATOM 0 H ALA A 61 -0.398 5.670 7.208 1.00 0.00 H new ATOM 0 HA ALA A 61 -0.047 3.777 9.201 1.00 0.00 H new ATOM 0 HB1 ALA A 61 -2.606 4.136 9.315 1.00 0.00 H new ATOM 0 HB2 ALA A 61 -1.741 5.678 9.112 1.00 0.00 H new ATOM 0 HB3 ALA A 61 -2.523 4.906 7.713 1.00 0.00 H new ATOM 342 N GLU A 62 -0.438 2.020 6.805 1.00 0.00 N ATOM 343 CA GLU A 62 -0.520 0.611 6.433 1.00 0.00 C ATOM 344 C GLU A 62 -1.904 0.157 5.940 1.00 0.00 C ATOM 345 O GLU A 62 -2.138 -1.046 5.820 1.00 0.00 O ATOM 346 CB GLU A 62 -0.048 -0.258 7.614 1.00 0.00 C ATOM 347 CG GLU A 62 1.213 0.280 8.319 1.00 0.00 C ATOM 348 CD GLU A 62 1.709 -0.662 9.409 1.00 0.00 C ATOM 349 OE1 GLU A 62 2.050 -1.811 9.058 1.00 0.00 O ATOM 350 OE2 GLU A 62 1.726 -0.217 10.578 1.00 0.00 O ATOM 0 H GLU A 62 0.156 2.568 6.183 1.00 0.00 H new ATOM 0 HA GLU A 62 0.138 0.481 5.574 1.00 0.00 H new ATOM 0 HB2 GLU A 62 -0.855 -0.334 8.342 1.00 0.00 H new ATOM 0 HB3 GLU A 62 0.152 -1.267 7.253 1.00 0.00 H new ATOM 0 HG2 GLU A 62 2.003 0.429 7.583 1.00 0.00 H new ATOM 0 HG3 GLU A 62 0.995 1.255 8.755 1.00 0.00 H new ATOM 355 N LYS A 63 -2.833 1.095 5.692 1.00 0.00 N ATOM 356 CA LYS A 63 -4.256 0.743 5.597 1.00 0.00 C ATOM 357 C LYS A 63 -5.056 1.323 4.421 1.00 0.00 C ATOM 358 O LYS A 63 -6.280 1.202 4.467 1.00 0.00 O ATOM 359 CB LYS A 63 -4.932 1.039 6.952 1.00 0.00 C ATOM 360 CG LYS A 63 -4.952 2.515 7.401 1.00 0.00 C ATOM 361 CD LYS A 63 -5.814 3.508 6.594 1.00 0.00 C ATOM 362 CE LYS A 63 -7.313 3.166 6.593 1.00 0.00 C ATOM 363 NZ LYS A 63 -8.016 3.861 5.493 1.00 0.00 N ATOM 0 H LYS A 63 -2.628 2.085 5.556 1.00 0.00 H new ATOM 0 HA LYS A 63 -4.269 -0.322 5.364 1.00 0.00 H new ATOM 0 HB2 LYS A 63 -5.961 0.682 6.906 1.00 0.00 H new ATOM 0 HB3 LYS A 63 -4.426 0.455 7.721 1.00 0.00 H new ATOM 0 HG2 LYS A 63 -5.291 2.544 8.437 1.00 0.00 H new ATOM 0 HG3 LYS A 63 -3.925 2.880 7.391 1.00 0.00 H new ATOM 0 HD2 LYS A 63 -5.679 4.509 7.004 1.00 0.00 H new ATOM 0 HD3 LYS A 63 -5.456 3.534 5.565 1.00 0.00 H new ATOM 0 HE2 LYS A 63 -7.444 2.089 6.489 1.00 0.00 H new ATOM 0 HE3 LYS A 63 -7.755 3.450 7.548 1.00 0.00 H new ATOM 0 HZ1 LYS A 63 -8.751 3.238 5.102 1.00 0.00 H new ATOM 0 HZ2 LYS A 63 -8.457 4.730 5.857 1.00 0.00 H new ATOM 0 HZ3 LYS A 63 -7.335 4.105 4.745 1.00 0.00 H new ATOM 373 N CYS A 64 -4.425 1.950 3.411 1.00 0.00 N ATOM 374 CA CYS A 64 -5.031 2.846 2.391 1.00 0.00 C ATOM 375 C CYS A 64 -6.561 2.914 2.447 1.00 0.00 C ATOM 376 O CYS A 64 -7.113 3.839 3.043 1.00 0.00 O ATOM 377 CB CYS A 64 -4.566 2.511 0.955 1.00 0.00 C ATOM 378 SG CYS A 64 -4.145 0.786 0.761 1.00 0.00 S ATOM 0 H CYS A 64 -3.420 1.843 3.271 1.00 0.00 H new ATOM 0 HA CYS A 64 -4.660 3.837 2.655 1.00 0.00 H new ATOM 0 HB2 CYS A 64 -5.356 2.771 0.250 1.00 0.00 H new ATOM 0 HB3 CYS A 64 -3.700 3.124 0.704 1.00 0.00 H new ATOM 382 N SER A 65 -7.185 1.881 1.875 1.00 0.00 N ATOM 383 CA SER A 65 -8.543 1.369 2.015 1.00 0.00 C ATOM 384 C SER A 65 -8.881 0.339 0.928 1.00 0.00 C ATOM 385 O SER A 65 -9.842 -0.405 1.102 1.00 0.00 O ATOM 386 CB SER A 65 -9.631 2.448 2.062 1.00 0.00 C ATOM 387 OG SER A 65 -9.588 3.233 3.238 1.00 0.00 O ATOM 0 H SER A 65 -6.670 1.306 1.208 1.00 0.00 H new ATOM 0 HA SER A 65 -8.545 0.884 2.991 1.00 0.00 H new ATOM 0 HB2 SER A 65 -9.525 3.099 1.194 1.00 0.00 H new ATOM 0 HB3 SER A 65 -10.609 1.972 1.986 1.00 0.00 H new ATOM 0 HG SER A 65 -8.859 3.884 3.170 1.00 0.00 H new ATOM 392 N CYS A 66 -8.101 0.253 -0.162 1.00 0.00 N ATOM 393 CA CYS A 66 -8.324 -0.800 -1.167 1.00 0.00 C ATOM 394 C CYS A 66 -7.718 -2.124 -0.739 1.00 0.00 C ATOM 395 O CYS A 66 -8.364 -3.165 -0.754 1.00 0.00 O ATOM 396 CB CYS A 66 -7.841 -0.422 -2.577 1.00 0.00 C ATOM 397 SG CYS A 66 -6.321 0.562 -2.691 1.00 0.00 S ATOM 0 H CYS A 66 -7.327 0.884 -0.368 1.00 0.00 H new ATOM 0 HA CYS A 66 -9.407 -0.911 -1.226 1.00 0.00 H new ATOM 0 HB2 CYS A 66 -7.692 -1.342 -3.142 1.00 0.00 H new ATOM 0 HB3 CYS A 66 -8.640 0.130 -3.072 1.00 0.00 H new ATOM 401 N CYS A 67 -6.435 -2.085 -0.403 1.00 0.00 N ATOM 402 CA CYS A 67 -5.695 -3.300 -0.136 1.00 0.00 C ATOM 403 C CYS A 67 -6.125 -4.000 1.149 1.00 0.00 C ATOM 404 O CYS A 67 -6.158 -5.224 1.219 1.00 0.00 O ATOM 405 CB CYS A 67 -4.219 -2.969 -0.060 1.00 0.00 C ATOM 406 SG CYS A 67 -3.586 -2.387 -1.613 1.00 0.00 S ATOM 0 H CYS A 67 -5.892 -1.227 -0.311 1.00 0.00 H new ATOM 0 HA CYS A 67 -5.904 -3.991 -0.953 1.00 0.00 H new ATOM 0 HB2 CYS A 67 -4.057 -2.210 0.705 1.00 0.00 H new ATOM 0 HB3 CYS A 67 -3.664 -3.855 0.248 1.00 0.00 H new ATOM 410 N GLN A 68 -6.344 -3.212 2.199 1.00 0.00 N ATOM 411 CA GLN A 68 -6.553 -3.709 3.559 1.00 0.00 C ATOM 412 C GLN A 68 -7.409 -4.989 3.615 1.00 0.00 C ATOM 413 O GLN A 68 -8.080 -5.263 4.610 1.00 0.00 O ATOM 414 CB GLN A 68 -7.108 -2.580 4.440 1.00 0.00 C ATOM 415 CG GLN A 68 -8.505 -2.113 4.003 1.00 0.00 C ATOM 416 CD GLN A 68 -9.175 -1.240 5.058 1.00 0.00 C ATOM 417 OE1 GLN A 68 -10.244 -1.558 5.559 1.00 0.00 O ATOM 418 NE2 GLN A 68 -8.570 -0.121 5.430 1.00 0.00 N ATOM 0 H GLN A 68 -6.382 -2.195 2.129 1.00 0.00 H new ATOM 0 HA GLN A 68 -5.586 -4.014 3.958 1.00 0.00 H new ATOM 0 HB2 GLN A 68 -7.151 -2.921 5.474 1.00 0.00 H new ATOM 0 HB3 GLN A 68 -6.422 -1.733 4.412 1.00 0.00 H new ATOM 0 HG2 GLN A 68 -8.425 -1.556 3.070 1.00 0.00 H new ATOM 0 HG3 GLN A 68 -9.131 -2.983 3.802 1.00 0.00 H new ATOM 0 HE21 GLN A 68 -7.678 0.141 5.010 1.00 0.00 H new ATOM 0 HE22 GLN A 68 -8.996 0.478 6.137 1.00 0.00 H new TER 425 GLN A 68 HETATM 426 CD CD A 69 1.615 -0.346 -4.077 1.00 0.00 CD HETATM 427 CD CD A 70 -0.491 1.365 -1.282 1.00 0.00 CD HETATM 428 CD CD A 71 -1.077 -2.319 -1.744 1.00 0.00 CD HETATM 429 CD CD A 72 -4.117 0.048 -1.617 1.00 0.00 CD