USER MOD reduce.3.24.130724 H: found=0, std=0, add=223, rem=0, adj=7 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 Single : A 32 LYS NZ :NH3+ -168:sc= 1.16 (180deg=1.07) USER MOD Single : A 33 SER OG : rot 83:sc= 1.02 USER MOD Single : A 36 SER OG : rot 28:sc= 1.06 USER MOD Single : A 44 LYS NZ :NH3+ -164:sc= 1.2 (180deg=1.12) USER MOD Single : A 47 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 52 LYS NZ :NH3+ 171:sc= 0.29 (180deg=-0.0475!) USER MOD Single : A 63 LYS NZ :NH3+ -127:sc= 1.09 (180deg=-0.391) USER MOD Single : A 65 SER OG : rot 180:sc=-0.000564 USER MOD Single : A 68 GLN : amide:sc= 0.0977 K(o=0.098,f=-6.2!) USER MOD ----------------------------------------------------------------- ATOM 1 N LYS A 32 8.254 -3.245 3.923 1.00 0.00 N ATOM 2 CA LYS A 32 7.148 -2.602 3.249 1.00 0.00 C ATOM 3 C LYS A 32 7.114 -2.983 1.766 1.00 0.00 C ATOM 4 O LYS A 32 8.141 -3.259 1.151 1.00 0.00 O ATOM 5 CB LYS A 32 7.250 -1.091 3.455 1.00 0.00 C ATOM 6 CG LYS A 32 6.502 -0.605 4.707 1.00 0.00 C ATOM 7 CD LYS A 32 4.977 -0.790 4.578 1.00 0.00 C ATOM 8 CE LYS A 32 4.189 -0.012 5.639 1.00 0.00 C ATOM 9 NZ LYS A 32 4.468 -0.504 7.000 1.00 0.00 N ATOM 0 HA LYS A 32 6.206 -2.946 3.677 1.00 0.00 H new ATOM 0 HB2 LYS A 32 8.300 -0.810 3.534 1.00 0.00 H new ATOM 0 HB3 LYS A 32 6.849 -0.582 2.578 1.00 0.00 H new ATOM 0 HG2 LYS A 32 6.861 -1.152 5.579 1.00 0.00 H new ATOM 0 HG3 LYS A 32 6.726 0.448 4.877 1.00 0.00 H new ATOM 0 HD2 LYS A 32 4.659 -0.466 3.587 1.00 0.00 H new ATOM 0 HD3 LYS A 32 4.737 -1.850 4.659 1.00 0.00 H new ATOM 0 HE2 LYS A 32 4.442 1.046 5.576 1.00 0.00 H new ATOM 0 HE3 LYS A 32 3.122 -0.097 5.434 1.00 0.00 H new ATOM 0 HZ1 LYS A 32 3.776 -0.100 7.664 1.00 0.00 H new ATOM 0 HZ2 LYS A 32 4.398 -1.542 7.015 1.00 0.00 H new ATOM 0 HZ3 LYS A 32 5.427 -0.218 7.283 1.00 0.00 H new ATOM 19 N SER A 33 5.895 -3.045 1.233 1.00 0.00 N ATOM 20 CA SER A 33 5.554 -3.684 -0.036 1.00 0.00 C ATOM 21 C SER A 33 6.144 -2.981 -1.264 1.00 0.00 C ATOM 22 O SER A 33 7.041 -3.478 -1.941 1.00 0.00 O ATOM 23 CB SER A 33 4.013 -3.793 -0.053 1.00 0.00 C ATOM 24 OG SER A 33 3.330 -2.623 -0.462 1.00 0.00 O ATOM 0 H SER A 33 5.083 -2.633 1.694 1.00 0.00 H new ATOM 0 HA SER A 33 6.008 -4.673 -0.104 1.00 0.00 H new ATOM 0 HB2 SER A 33 3.730 -4.610 -0.717 1.00 0.00 H new ATOM 0 HB3 SER A 33 3.673 -4.062 0.947 1.00 0.00 H new ATOM 0 HG SER A 33 3.296 -2.589 -1.441 1.00 0.00 H new ATOM 29 N CYS A 34 5.589 -1.809 -1.522 1.00 0.00 N ATOM 30 CA CYS A 34 5.824 -0.904 -2.647 1.00 0.00 C ATOM 31 C CYS A 34 5.254 0.484 -2.334 1.00 0.00 C ATOM 32 O CYS A 34 5.013 1.289 -3.229 1.00 0.00 O ATOM 33 CB CYS A 34 5.199 -1.504 -3.920 1.00 0.00 C ATOM 34 SG CYS A 34 3.519 -2.125 -3.596 1.00 0.00 S ATOM 0 H CYS A 34 4.890 -1.424 -0.887 1.00 0.00 H new ATOM 0 HA CYS A 34 6.895 -0.787 -2.814 1.00 0.00 H new ATOM 0 HB2 CYS A 34 5.165 -0.747 -4.704 1.00 0.00 H new ATOM 0 HB3 CYS A 34 5.826 -2.316 -4.288 1.00 0.00 H new ATOM 38 N CYS A 35 4.999 0.716 -1.046 1.00 0.00 N ATOM 39 CA CYS A 35 3.979 1.614 -0.542 1.00 0.00 C ATOM 40 C CYS A 35 4.193 1.768 0.965 1.00 0.00 C ATOM 41 O CYS A 35 5.060 1.108 1.538 1.00 0.00 O ATOM 42 CB CYS A 35 2.648 0.883 -0.761 1.00 0.00 C ATOM 43 SG CYS A 35 1.720 1.323 -2.238 1.00 0.00 S ATOM 0 H CYS A 35 5.524 0.260 -0.300 1.00 0.00 H new ATOM 0 HA CYS A 35 4.002 2.590 -1.027 1.00 0.00 H new ATOM 0 HB2 CYS A 35 2.849 -0.188 -0.791 1.00 0.00 H new ATOM 0 HB3 CYS A 35 2.013 1.064 0.106 1.00 0.00 H new ATOM 47 N SER A 36 3.322 2.522 1.639 1.00 0.00 N ATOM 48 CA SER A 36 3.156 2.404 3.091 1.00 0.00 C ATOM 49 C SER A 36 1.708 2.615 3.559 1.00 0.00 C ATOM 50 O SER A 36 1.463 3.263 4.572 1.00 0.00 O ATOM 51 CB SER A 36 4.207 3.264 3.809 1.00 0.00 C ATOM 52 OG SER A 36 5.434 2.552 3.804 1.00 0.00 O ATOM 0 H SER A 36 2.720 3.221 1.203 1.00 0.00 H new ATOM 0 HA SER A 36 3.349 1.371 3.381 1.00 0.00 H new ATOM 0 HB2 SER A 36 4.322 4.224 3.306 1.00 0.00 H new ATOM 0 HB3 SER A 36 3.893 3.475 4.831 1.00 0.00 H new ATOM 0 HG SER A 36 5.465 1.960 3.024 1.00 0.00 H new ATOM 57 N CYS A 37 0.757 2.000 2.838 1.00 0.00 N ATOM 58 CA CYS A 37 -0.685 1.944 3.149 1.00 0.00 C ATOM 59 C CYS A 37 -1.260 0.514 3.194 1.00 0.00 C ATOM 60 O CYS A 37 -2.473 0.315 3.251 1.00 0.00 O ATOM 61 CB CYS A 37 -1.493 2.820 2.173 1.00 0.00 C ATOM 62 SG CYS A 37 -0.752 3.011 0.520 1.00 0.00 S ATOM 0 H CYS A 37 0.982 1.502 1.977 1.00 0.00 H new ATOM 0 HA CYS A 37 -0.783 2.342 4.159 1.00 0.00 H new ATOM 0 HB2 CYS A 37 -2.489 2.391 2.061 1.00 0.00 H new ATOM 0 HB3 CYS A 37 -1.620 3.808 2.615 1.00 0.00 H new ATOM 66 N CYS A 38 -0.388 -0.480 3.135 1.00 0.00 N ATOM 67 CA CYS A 38 -0.638 -1.872 2.836 1.00 0.00 C ATOM 68 C CYS A 38 0.684 -2.580 3.189 1.00 0.00 C ATOM 69 O CYS A 38 1.672 -1.873 3.412 1.00 0.00 O ATOM 70 CB CYS A 38 -1.145 -1.954 1.404 1.00 0.00 C ATOM 71 SG CYS A 38 -0.200 -1.084 0.142 1.00 0.00 S ATOM 0 H CYS A 38 0.602 -0.312 3.312 1.00 0.00 H new ATOM 0 HA CYS A 38 -1.421 -2.376 3.403 1.00 0.00 H new ATOM 0 HB2 CYS A 38 -1.194 -3.006 1.123 1.00 0.00 H new ATOM 0 HB3 CYS A 38 -2.165 -1.571 1.385 1.00 0.00 H new ATOM 75 N PRO A 39 0.693 -3.909 3.376 1.00 0.00 N ATOM 76 CA PRO A 39 1.718 -4.581 4.169 1.00 0.00 C ATOM 77 C PRO A 39 3.041 -4.750 3.398 1.00 0.00 C ATOM 78 O PRO A 39 3.873 -3.844 3.357 1.00 0.00 O ATOM 79 CB PRO A 39 1.047 -5.897 4.596 1.00 0.00 C ATOM 80 CG PRO A 39 0.080 -6.205 3.452 1.00 0.00 C ATOM 81 CD PRO A 39 -0.399 -4.818 3.059 1.00 0.00 C ATOM 0 HA PRO A 39 2.036 -4.007 5.039 1.00 0.00 H new ATOM 0 HB2 PRO A 39 1.779 -6.694 4.726 1.00 0.00 H new ATOM 0 HB3 PRO A 39 0.522 -5.788 5.545 1.00 0.00 H new ATOM 0 HG2 PRO A 39 0.575 -6.715 2.626 1.00 0.00 H new ATOM 0 HG3 PRO A 39 -0.742 -6.844 3.774 1.00 0.00 H new ATOM 0 HD2 PRO A 39 -0.645 -4.777 1.998 1.00 0.00 H new ATOM 0 HD3 PRO A 39 -1.302 -4.548 3.606 1.00 0.00 H new ATOM 86 N ALA A 40 3.249 -5.914 2.786 1.00 0.00 N ATOM 87 CA ALA A 40 4.407 -6.272 1.975 1.00 0.00 C ATOM 88 C ALA A 40 4.037 -7.026 0.685 1.00 0.00 C ATOM 89 O ALA A 40 4.785 -6.993 -0.287 1.00 0.00 O ATOM 90 CB ALA A 40 5.392 -7.054 2.815 1.00 0.00 C ATOM 0 H ALA A 40 2.573 -6.676 2.848 1.00 0.00 H new ATOM 0 HA ALA A 40 4.874 -5.345 1.642 1.00 0.00 H new ATOM 0 HB1 ALA A 40 6.257 -7.321 2.208 1.00 0.00 H new ATOM 0 HB2 ALA A 40 5.715 -6.444 3.659 1.00 0.00 H new ATOM 0 HB3 ALA A 40 4.915 -7.961 3.185 1.00 0.00 H new ATOM 96 N GLU A 41 2.876 -7.683 0.671 1.00 0.00 N ATOM 97 CA GLU A 41 2.479 -8.701 -0.266 1.00 0.00 C ATOM 98 C GLU A 41 0.991 -8.585 -0.628 1.00 0.00 C ATOM 99 O GLU A 41 0.469 -9.521 -1.230 1.00 0.00 O ATOM 100 CB GLU A 41 2.799 -10.065 0.377 1.00 0.00 C ATOM 101 CG GLU A 41 2.032 -10.358 1.690 1.00 0.00 C ATOM 102 CD GLU A 41 2.542 -9.605 2.916 1.00 0.00 C ATOM 103 OE1 GLU A 41 2.134 -8.429 3.069 1.00 0.00 O ATOM 104 OE2 GLU A 41 3.346 -10.198 3.662 1.00 0.00 O ATOM 0 H GLU A 41 2.151 -7.496 1.364 1.00 0.00 H new ATOM 0 HA GLU A 41 3.025 -8.586 -1.202 1.00 0.00 H new ATOM 0 HB2 GLU A 41 2.574 -10.852 -0.343 1.00 0.00 H new ATOM 0 HB3 GLU A 41 3.869 -10.114 0.579 1.00 0.00 H new ATOM 0 HG2 GLU A 41 0.981 -10.111 1.542 1.00 0.00 H new ATOM 0 HG3 GLU A 41 2.083 -11.428 1.892 1.00 0.00 H new ATOM 109 N CYS A 42 0.288 -7.478 -0.298 1.00 0.00 N ATOM 110 CA CYS A 42 -1.077 -7.273 -0.808 1.00 0.00 C ATOM 111 C CYS A 42 -1.285 -7.694 -2.278 1.00 0.00 C ATOM 112 O CYS A 42 -1.003 -6.959 -3.232 1.00 0.00 O ATOM 113 CB CYS A 42 -1.523 -5.826 -0.650 1.00 0.00 C ATOM 114 SG CYS A 42 -0.182 -4.799 -1.167 1.00 0.00 S ATOM 0 H CYS A 42 0.637 -6.732 0.304 1.00 0.00 H new ATOM 0 HA CYS A 42 -1.689 -7.932 -0.193 1.00 0.00 H new ATOM 0 HB2 CYS A 42 -2.410 -5.630 -1.252 1.00 0.00 H new ATOM 0 HB3 CYS A 42 -1.789 -5.617 0.386 1.00 0.00 H new ATOM 118 N GLU A 43 -1.984 -8.812 -2.424 1.00 0.00 N ATOM 119 CA GLU A 43 -2.461 -9.422 -3.666 1.00 0.00 C ATOM 120 C GLU A 43 -3.001 -8.369 -4.635 1.00 0.00 C ATOM 121 O GLU A 43 -2.958 -8.516 -5.854 1.00 0.00 O ATOM 122 CB GLU A 43 -3.638 -10.375 -3.382 1.00 0.00 C ATOM 123 CG GLU A 43 -3.540 -11.332 -2.183 1.00 0.00 C ATOM 124 CD GLU A 43 -4.896 -11.969 -1.906 1.00 0.00 C ATOM 125 OE1 GLU A 43 -5.818 -11.177 -1.598 1.00 0.00 O ATOM 126 OE2 GLU A 43 -4.998 -13.204 -2.029 1.00 0.00 O ATOM 0 H GLU A 43 -2.256 -9.364 -1.611 1.00 0.00 H new ATOM 0 HA GLU A 43 -1.608 -9.947 -4.097 1.00 0.00 H new ATOM 0 HB2 GLU A 43 -4.531 -9.766 -3.246 1.00 0.00 H new ATOM 0 HB3 GLU A 43 -3.797 -10.979 -4.275 1.00 0.00 H new ATOM 0 HG2 GLU A 43 -2.801 -12.107 -2.386 1.00 0.00 H new ATOM 0 HG3 GLU A 43 -3.198 -10.789 -1.302 1.00 0.00 H new ATOM 131 N LYS A 44 -3.591 -7.325 -4.056 1.00 0.00 N ATOM 132 CA LYS A 44 -4.264 -6.289 -4.784 1.00 0.00 C ATOM 133 C LYS A 44 -3.220 -5.405 -5.460 1.00 0.00 C ATOM 134 O LYS A 44 -3.328 -5.155 -6.658 1.00 0.00 O ATOM 135 CB LYS A 44 -5.215 -5.540 -3.838 1.00 0.00 C ATOM 136 CG LYS A 44 -6.264 -6.431 -3.142 1.00 0.00 C ATOM 137 CD LYS A 44 -5.719 -7.098 -1.867 1.00 0.00 C ATOM 138 CE LYS A 44 -6.812 -7.733 -0.994 1.00 0.00 C ATOM 139 NZ LYS A 44 -7.283 -9.029 -1.525 1.00 0.00 N ATOM 0 H LYS A 44 -3.606 -7.187 -3.046 1.00 0.00 H new ATOM 0 HA LYS A 44 -4.890 -6.692 -5.580 1.00 0.00 H new ATOM 0 HB2 LYS A 44 -4.623 -5.035 -3.075 1.00 0.00 H new ATOM 0 HB3 LYS A 44 -5.733 -4.766 -4.404 1.00 0.00 H new ATOM 0 HG2 LYS A 44 -7.136 -5.829 -2.888 1.00 0.00 H new ATOM 0 HG3 LYS A 44 -6.599 -7.202 -3.836 1.00 0.00 H new ATOM 0 HD2 LYS A 44 -4.997 -7.865 -2.148 1.00 0.00 H new ATOM 0 HD3 LYS A 44 -5.181 -6.355 -1.279 1.00 0.00 H new ATOM 0 HE2 LYS A 44 -6.427 -7.877 0.016 1.00 0.00 H new ATOM 0 HE3 LYS A 44 -7.656 -7.047 -0.919 1.00 0.00 H new ATOM 0 HZ1 LYS A 44 -8.184 -9.283 -1.072 1.00 0.00 H new ATOM 0 HZ2 LYS A 44 -7.421 -8.953 -2.553 1.00 0.00 H new ATOM 0 HZ3 LYS A 44 -6.576 -9.764 -1.324 1.00 0.00 H new ATOM 149 N CYS A 45 -2.156 -5.009 -4.746 1.00 0.00 N ATOM 150 CA CYS A 45 -1.072 -4.289 -5.424 1.00 0.00 C ATOM 151 C CYS A 45 -0.342 -5.230 -6.377 1.00 0.00 C ATOM 152 O CYS A 45 0.079 -4.783 -7.443 1.00 0.00 O ATOM 153 CB CYS A 45 -0.103 -3.614 -4.448 1.00 0.00 C ATOM 154 SG CYS A 45 -0.521 -1.896 -3.954 1.00 0.00 S ATOM 0 H CYS A 45 -2.025 -5.166 -3.747 1.00 0.00 H new ATOM 0 HA CYS A 45 -1.523 -3.480 -5.999 1.00 0.00 H new ATOM 0 HB2 CYS A 45 -0.042 -4.225 -3.547 1.00 0.00 H new ATOM 0 HB3 CYS A 45 0.890 -3.610 -4.898 1.00 0.00 H new ATOM 158 N ALA A 46 -0.259 -6.522 -6.038 1.00 0.00 N ATOM 159 CA ALA A 46 0.399 -7.500 -6.904 1.00 0.00 C ATOM 160 C ALA A 46 -0.192 -7.550 -8.327 1.00 0.00 C ATOM 161 O ALA A 46 0.491 -7.970 -9.259 1.00 0.00 O ATOM 162 CB ALA A 46 0.396 -8.879 -6.238 1.00 0.00 C ATOM 0 H ALA A 46 -0.638 -6.910 -5.174 1.00 0.00 H new ATOM 0 HA ALA A 46 1.431 -7.173 -7.032 1.00 0.00 H new ATOM 0 HB1 ALA A 46 0.888 -9.600 -6.891 1.00 0.00 H new ATOM 0 HB2 ALA A 46 0.929 -8.826 -5.289 1.00 0.00 H new ATOM 0 HB3 ALA A 46 -0.632 -9.194 -6.059 1.00 0.00 H new ATOM 168 N LYS A 47 -1.446 -7.116 -8.510 1.00 0.00 N ATOM 169 CA LYS A 47 -2.028 -6.910 -9.833 1.00 0.00 C ATOM 170 C LYS A 47 -1.363 -5.749 -10.593 1.00 0.00 C ATOM 171 O LYS A 47 -0.886 -5.939 -11.709 1.00 0.00 O ATOM 172 CB LYS A 47 -3.530 -6.654 -9.702 1.00 0.00 C ATOM 173 CG LYS A 47 -4.234 -7.840 -9.034 1.00 0.00 C ATOM 174 CD LYS A 47 -5.729 -7.839 -9.360 1.00 0.00 C ATOM 175 CE LYS A 47 -6.424 -6.587 -8.807 1.00 0.00 C ATOM 176 NZ LYS A 47 -7.880 -6.620 -9.064 1.00 0.00 N ATOM 0 H LYS A 47 -2.081 -6.899 -7.742 1.00 0.00 H new ATOM 0 HA LYS A 47 -1.852 -7.817 -10.411 1.00 0.00 H new ATOM 0 HB2 LYS A 47 -3.699 -5.750 -9.117 1.00 0.00 H new ATOM 0 HB3 LYS A 47 -3.960 -6.480 -10.688 1.00 0.00 H new ATOM 0 HG2 LYS A 47 -3.784 -8.773 -9.373 1.00 0.00 H new ATOM 0 HG3 LYS A 47 -4.093 -7.791 -7.954 1.00 0.00 H new ATOM 0 HD2 LYS A 47 -5.867 -7.886 -10.440 1.00 0.00 H new ATOM 0 HD3 LYS A 47 -6.195 -8.731 -8.940 1.00 0.00 H new ATOM 0 HE2 LYS A 47 -6.244 -6.513 -7.735 1.00 0.00 H new ATOM 0 HE3 LYS A 47 -5.992 -5.697 -9.265 1.00 0.00 H new ATOM 0 HZ1 LYS A 47 -8.320 -5.760 -8.678 1.00 0.00 H new ATOM 0 HZ2 LYS A 47 -8.051 -6.666 -10.089 1.00 0.00 H new ATOM 0 HZ3 LYS A 47 -8.295 -7.457 -8.606 1.00 0.00 H new ATOM 186 N ASP A 48 -1.399 -4.551 -9.994 1.00 0.00 N ATOM 187 CA ASP A 48 -0.951 -3.283 -10.575 1.00 0.00 C ATOM 188 C ASP A 48 -1.049 -2.134 -9.542 1.00 0.00 C ATOM 189 O ASP A 48 -1.770 -1.154 -9.751 1.00 0.00 O ATOM 190 CB ASP A 48 -1.753 -2.989 -11.862 1.00 0.00 C ATOM 191 CG ASP A 48 -1.353 -1.674 -12.515 1.00 0.00 C ATOM 192 OD1 ASP A 48 -0.146 -1.367 -12.503 1.00 0.00 O ATOM 193 OD2 ASP A 48 -2.282 -0.947 -12.940 1.00 0.00 O ATOM 0 H ASP A 48 -1.759 -4.437 -9.046 1.00 0.00 H new ATOM 0 HA ASP A 48 0.101 -3.362 -10.848 1.00 0.00 H new ATOM 0 HB2 ASP A 48 -1.604 -3.803 -12.572 1.00 0.00 H new ATOM 0 HB3 ASP A 48 -2.817 -2.964 -11.625 1.00 0.00 H new ATOM 197 N CYS A 49 -0.361 -2.267 -8.400 1.00 0.00 N ATOM 198 CA CYS A 49 -0.225 -1.233 -7.360 1.00 0.00 C ATOM 199 C CYS A 49 -1.522 -0.427 -7.124 1.00 0.00 C ATOM 200 O CYS A 49 -1.561 0.786 -7.283 1.00 0.00 O ATOM 201 CB CYS A 49 1.062 -0.421 -7.634 1.00 0.00 C ATOM 202 SG CYS A 49 1.777 0.484 -6.204 1.00 0.00 S ATOM 0 H CYS A 49 0.134 -3.127 -8.165 1.00 0.00 H new ATOM 0 HA CYS A 49 -0.092 -1.695 -6.382 1.00 0.00 H new ATOM 0 HB2 CYS A 49 1.820 -1.102 -8.021 1.00 0.00 H new ATOM 0 HB3 CYS A 49 0.849 0.300 -8.423 1.00 0.00 H new ATOM 206 N VAL A 50 -2.604 -1.118 -6.735 1.00 0.00 N ATOM 207 CA VAL A 50 -4.003 -0.669 -6.601 1.00 0.00 C ATOM 208 C VAL A 50 -4.269 0.742 -6.075 1.00 0.00 C ATOM 209 O VAL A 50 -5.329 1.307 -6.336 1.00 0.00 O ATOM 210 CB VAL A 50 -4.824 -1.697 -5.777 1.00 0.00 C ATOM 211 CG1 VAL A 50 -5.208 -2.814 -6.749 1.00 0.00 C ATOM 212 CG2 VAL A 50 -4.131 -2.140 -4.506 1.00 0.00 C ATOM 0 H VAL A 50 -2.515 -2.102 -6.481 1.00 0.00 H new ATOM 0 HA VAL A 50 -4.328 -0.611 -7.640 1.00 0.00 H new ATOM 0 HB VAL A 50 -5.733 -1.251 -5.373 1.00 0.00 H new ATOM 0 HG11 VAL A 50 -5.790 -3.570 -6.223 1.00 0.00 H new ATOM 0 HG12 VAL A 50 -5.803 -2.400 -7.563 1.00 0.00 H new ATOM 0 HG13 VAL A 50 -4.305 -3.269 -7.155 1.00 0.00 H new ATOM 0 HG21 VAL A 50 -4.760 -2.858 -3.980 1.00 0.00 H new ATOM 0 HG22 VAL A 50 -3.178 -2.607 -4.755 1.00 0.00 H new ATOM 0 HG23 VAL A 50 -3.955 -1.275 -3.867 1.00 0.00 H new ATOM 222 N CYS A 51 -3.328 1.296 -5.329 1.00 0.00 N ATOM 223 CA CYS A 51 -3.417 2.623 -4.726 1.00 0.00 C ATOM 224 C CYS A 51 -3.061 3.718 -5.735 1.00 0.00 C ATOM 225 O CYS A 51 -3.525 4.846 -5.633 1.00 0.00 O ATOM 226 CB CYS A 51 -2.487 2.674 -3.507 1.00 0.00 C ATOM 227 SG CYS A 51 -2.235 1.035 -2.765 1.00 0.00 S ATOM 0 H CYS A 51 -2.450 0.822 -5.117 1.00 0.00 H new ATOM 0 HA CYS A 51 -4.444 2.806 -4.409 1.00 0.00 H new ATOM 0 HB2 CYS A 51 -1.524 3.088 -3.805 1.00 0.00 H new ATOM 0 HB3 CYS A 51 -2.907 3.348 -2.760 1.00 0.00 H new ATOM 231 N LYS A 52 -2.173 3.376 -6.666 1.00 0.00 N ATOM 232 CA LYS A 52 -1.582 4.217 -7.700 1.00 0.00 C ATOM 233 C LYS A 52 -1.113 5.592 -7.191 1.00 0.00 C ATOM 234 O LYS A 52 -1.143 6.588 -7.912 1.00 0.00 O ATOM 235 CB LYS A 52 -2.506 4.260 -8.924 1.00 0.00 C ATOM 236 CG LYS A 52 -2.814 2.830 -9.395 1.00 0.00 C ATOM 237 CD LYS A 52 -3.576 2.843 -10.726 1.00 0.00 C ATOM 238 CE LYS A 52 -4.282 1.506 -10.982 1.00 0.00 C ATOM 239 NZ LYS A 52 -3.343 0.372 -11.108 1.00 0.00 N ATOM 0 H LYS A 52 -1.819 2.421 -6.719 1.00 0.00 H new ATOM 0 HA LYS A 52 -0.647 3.759 -8.022 1.00 0.00 H new ATOM 0 HB2 LYS A 52 -3.432 4.778 -8.674 1.00 0.00 H new ATOM 0 HB3 LYS A 52 -2.033 4.824 -9.728 1.00 0.00 H new ATOM 0 HG2 LYS A 52 -1.884 2.273 -9.509 1.00 0.00 H new ATOM 0 HG3 LYS A 52 -3.405 2.313 -8.639 1.00 0.00 H new ATOM 0 HD2 LYS A 52 -4.311 3.648 -10.718 1.00 0.00 H new ATOM 0 HD3 LYS A 52 -2.883 3.052 -11.541 1.00 0.00 H new ATOM 0 HE2 LYS A 52 -4.977 1.306 -10.166 1.00 0.00 H new ATOM 0 HE3 LYS A 52 -4.874 1.583 -11.894 1.00 0.00 H new ATOM 0 HZ1 LYS A 52 -3.877 -0.520 -11.127 1.00 0.00 H new ATOM 0 HZ2 LYS A 52 -2.798 0.468 -11.989 1.00 0.00 H new ATOM 0 HZ3 LYS A 52 -2.692 0.369 -10.297 1.00 0.00 H new ATOM 249 N GLY A 53 -0.605 5.611 -5.955 1.00 0.00 N ATOM 250 CA GLY A 53 -0.033 6.780 -5.299 1.00 0.00 C ATOM 251 C GLY A 53 0.678 6.382 -4.002 1.00 0.00 C ATOM 252 O GLY A 53 0.385 6.912 -2.937 1.00 0.00 O ATOM 0 H GLY A 53 -0.582 4.779 -5.366 1.00 0.00 H new ATOM 0 HA2 GLY A 53 0.672 7.270 -5.970 1.00 0.00 H new ATOM 0 HA3 GLY A 53 -0.820 7.502 -5.081 1.00 0.00 H new ATOM 256 N GLY A 54 1.607 5.425 -4.089 1.00 0.00 N ATOM 257 CA GLY A 54 2.296 4.865 -2.925 1.00 0.00 C ATOM 258 C GLY A 54 3.251 5.840 -2.222 1.00 0.00 C ATOM 259 O GLY A 54 3.477 5.714 -1.021 1.00 0.00 O ATOM 0 H GLY A 54 1.903 5.015 -4.975 1.00 0.00 H new ATOM 0 HA2 GLY A 54 1.551 4.524 -2.206 1.00 0.00 H new ATOM 0 HA3 GLY A 54 2.860 3.987 -3.240 1.00 0.00 H new ATOM 263 N GLU A 55 3.830 6.776 -2.983 1.00 0.00 N ATOM 264 CA GLU A 55 4.953 7.615 -2.568 1.00 0.00 C ATOM 265 C GLU A 55 4.502 9.019 -2.107 1.00 0.00 C ATOM 266 O GLU A 55 3.992 9.191 -1.001 1.00 0.00 O ATOM 267 CB GLU A 55 5.954 7.667 -3.738 1.00 0.00 C ATOM 268 CG GLU A 55 6.542 6.291 -4.086 1.00 0.00 C ATOM 269 CD GLU A 55 7.416 6.363 -5.332 1.00 0.00 C ATOM 270 OE1 GLU A 55 6.824 6.552 -6.417 1.00 0.00 O ATOM 271 OE2 GLU A 55 8.650 6.255 -5.173 1.00 0.00 O ATOM 0 H GLU A 55 3.518 6.974 -3.934 1.00 0.00 H new ATOM 0 HA GLU A 55 5.436 7.182 -1.692 1.00 0.00 H new ATOM 0 HB2 GLU A 55 5.456 8.076 -4.617 1.00 0.00 H new ATOM 0 HB3 GLU A 55 6.765 8.349 -3.485 1.00 0.00 H new ATOM 0 HG2 GLU A 55 7.131 5.922 -3.247 1.00 0.00 H new ATOM 0 HG3 GLU A 55 5.734 5.578 -4.247 1.00 0.00 H new ATOM 276 N ALA A 56 4.685 10.041 -2.957 1.00 0.00 N ATOM 277 CA ALA A 56 4.528 11.460 -2.625 1.00 0.00 C ATOM 278 C ALA A 56 3.151 11.856 -2.065 1.00 0.00 C ATOM 279 O ALA A 56 3.016 12.916 -1.460 1.00 0.00 O ATOM 280 CB ALA A 56 4.864 12.290 -3.868 1.00 0.00 C ATOM 0 H ALA A 56 4.956 9.893 -3.929 1.00 0.00 H new ATOM 0 HA ALA A 56 5.218 11.665 -1.807 1.00 0.00 H new ATOM 0 HB1 ALA A 56 4.752 13.350 -3.639 1.00 0.00 H new ATOM 0 HB2 ALA A 56 5.892 12.091 -4.172 1.00 0.00 H new ATOM 0 HB3 ALA A 56 4.187 12.021 -4.679 1.00 0.00 H new ATOM 286 N ALA A 57 2.132 11.014 -2.252 1.00 0.00 N ATOM 287 CA ALA A 57 0.823 11.179 -1.629 1.00 0.00 C ATOM 288 C ALA A 57 0.878 11.174 -0.090 1.00 0.00 C ATOM 289 O ALA A 57 0.023 11.793 0.538 1.00 0.00 O ATOM 290 CB ALA A 57 -0.091 10.058 -2.123 1.00 0.00 C ATOM 0 H ALA A 57 2.197 10.189 -2.848 1.00 0.00 H new ATOM 0 HA ALA A 57 0.437 12.157 -1.916 1.00 0.00 H new ATOM 0 HB1 ALA A 57 -1.076 10.164 -1.668 1.00 0.00 H new ATOM 0 HB2 ALA A 57 -0.184 10.116 -3.207 1.00 0.00 H new ATOM 0 HB3 ALA A 57 0.334 9.093 -1.847 1.00 0.00 H new ATOM 296 N GLU A 58 1.852 10.455 0.489 1.00 0.00 N ATOM 297 CA GLU A 58 1.973 10.141 1.912 1.00 0.00 C ATOM 298 C GLU A 58 0.937 9.093 2.348 1.00 0.00 C ATOM 299 O GLU A 58 -0.272 9.282 2.216 1.00 0.00 O ATOM 300 CB GLU A 58 1.946 11.406 2.775 1.00 0.00 C ATOM 301 CG GLU A 58 2.460 11.126 4.197 1.00 0.00 C ATOM 302 CD GLU A 58 2.398 12.359 5.090 1.00 0.00 C ATOM 303 OE1 GLU A 58 3.280 13.228 4.921 1.00 0.00 O ATOM 304 OE2 GLU A 58 1.471 12.407 5.928 1.00 0.00 O ATOM 0 H GLU A 58 2.616 10.057 -0.058 1.00 0.00 H new ATOM 0 HA GLU A 58 2.951 9.688 2.071 1.00 0.00 H new ATOM 0 HB2 GLU A 58 2.559 12.178 2.310 1.00 0.00 H new ATOM 0 HB3 GLU A 58 0.928 11.793 2.824 1.00 0.00 H new ATOM 0 HG2 GLU A 58 1.868 10.327 4.644 1.00 0.00 H new ATOM 0 HG3 GLU A 58 3.489 10.770 4.145 1.00 0.00 H new ATOM 309 N ALA A 59 1.427 7.952 2.831 1.00 0.00 N ATOM 310 CA ALA A 59 0.642 6.759 3.131 1.00 0.00 C ATOM 311 C ALA A 59 0.741 6.303 4.599 1.00 0.00 C ATOM 312 O ALA A 59 -0.111 5.541 5.059 1.00 0.00 O ATOM 313 CB ALA A 59 1.125 5.658 2.187 1.00 0.00 C ATOM 0 H ALA A 59 2.420 7.830 3.031 1.00 0.00 H new ATOM 0 HA ALA A 59 -0.413 6.987 2.982 1.00 0.00 H new ATOM 0 HB1 ALA A 59 0.563 4.744 2.377 1.00 0.00 H new ATOM 0 HB2 ALA A 59 0.971 5.971 1.154 1.00 0.00 H new ATOM 0 HB3 ALA A 59 2.186 5.473 2.356 1.00 0.00 H new ATOM 319 N GLU A 60 1.751 6.789 5.333 1.00 0.00 N ATOM 320 CA GLU A 60 2.443 6.204 6.489 1.00 0.00 C ATOM 321 C GLU A 60 1.591 5.757 7.686 1.00 0.00 C ATOM 322 O GLU A 60 2.103 5.184 8.642 1.00 0.00 O ATOM 323 CB GLU A 60 3.524 7.183 6.973 1.00 0.00 C ATOM 324 CG GLU A 60 4.356 7.875 5.874 1.00 0.00 C ATOM 325 CD GLU A 60 4.607 7.023 4.640 1.00 0.00 C ATOM 326 OE1 GLU A 60 5.470 6.125 4.717 1.00 0.00 O ATOM 327 OE2 GLU A 60 3.870 7.268 3.658 1.00 0.00 O ATOM 0 H GLU A 60 2.146 7.702 5.106 1.00 0.00 H new ATOM 0 HA GLU A 60 2.848 5.269 6.103 1.00 0.00 H new ATOM 0 HB2 GLU A 60 3.043 7.954 7.576 1.00 0.00 H new ATOM 0 HB3 GLU A 60 4.206 6.643 7.630 1.00 0.00 H new ATOM 0 HG2 GLU A 60 3.845 8.789 5.571 1.00 0.00 H new ATOM 0 HG3 GLU A 60 5.316 8.172 6.296 1.00 0.00 H new ATOM 332 N ALA A 61 0.288 5.999 7.623 1.00 0.00 N ATOM 333 CA ALA A 61 -0.722 5.411 8.496 1.00 0.00 C ATOM 334 C ALA A 61 -0.979 3.915 8.230 1.00 0.00 C ATOM 335 O ALA A 61 -1.799 3.312 8.919 1.00 0.00 O ATOM 336 CB ALA A 61 -2.013 6.208 8.317 1.00 0.00 C ATOM 0 H ALA A 61 -0.111 6.637 6.934 1.00 0.00 H new ATOM 0 HA ALA A 61 -0.354 5.464 9.520 1.00 0.00 H new ATOM 0 HB1 ALA A 61 -2.790 5.791 8.958 1.00 0.00 H new ATOM 0 HB2 ALA A 61 -1.838 7.249 8.588 1.00 0.00 H new ATOM 0 HB3 ALA A 61 -2.333 6.153 7.277 1.00 0.00 H new ATOM 342 N GLU A 62 -0.329 3.321 7.223 1.00 0.00 N ATOM 343 CA GLU A 62 -0.233 1.873 7.028 1.00 0.00 C ATOM 344 C GLU A 62 -1.547 1.204 6.619 1.00 0.00 C ATOM 345 O GLU A 62 -1.671 -0.017 6.676 1.00 0.00 O ATOM 346 CB GLU A 62 0.399 1.194 8.253 1.00 0.00 C ATOM 347 CG GLU A 62 1.596 2.000 8.772 1.00 0.00 C ATOM 348 CD GLU A 62 2.485 1.180 9.694 1.00 0.00 C ATOM 349 OE1 GLU A 62 3.357 0.477 9.133 1.00 0.00 O ATOM 350 OE2 GLU A 62 2.269 1.243 10.921 1.00 0.00 O ATOM 0 H GLU A 62 0.158 3.852 6.501 1.00 0.00 H new ATOM 0 HA GLU A 62 0.428 1.731 6.173 1.00 0.00 H new ATOM 0 HB2 GLU A 62 -0.346 1.094 9.042 1.00 0.00 H new ATOM 0 HB3 GLU A 62 0.721 0.187 7.989 1.00 0.00 H new ATOM 0 HG2 GLU A 62 2.184 2.358 7.927 1.00 0.00 H new ATOM 0 HG3 GLU A 62 1.236 2.880 9.305 1.00 0.00 H new ATOM 355 N LYS A 63 -2.518 2.006 6.175 1.00 0.00 N ATOM 356 CA LYS A 63 -3.812 1.539 5.738 1.00 0.00 C ATOM 357 C LYS A 63 -4.317 2.475 4.623 1.00 0.00 C ATOM 358 O LYS A 63 -4.415 3.690 4.820 1.00 0.00 O ATOM 359 CB LYS A 63 -4.719 1.420 6.978 1.00 0.00 C ATOM 360 CG LYS A 63 -4.907 2.732 7.758 1.00 0.00 C ATOM 361 CD LYS A 63 -6.153 3.446 7.227 1.00 0.00 C ATOM 362 CE LYS A 63 -6.127 4.970 7.382 1.00 0.00 C ATOM 363 NZ LYS A 63 -5.061 5.561 6.548 1.00 0.00 N ATOM 0 H LYS A 63 -2.412 3.019 6.113 1.00 0.00 H new ATOM 0 HA LYS A 63 -3.789 0.545 5.291 1.00 0.00 H new ATOM 0 HB2 LYS A 63 -5.697 1.055 6.664 1.00 0.00 H new ATOM 0 HB3 LYS A 63 -4.300 0.670 7.649 1.00 0.00 H new ATOM 0 HG2 LYS A 63 -5.015 2.526 8.823 1.00 0.00 H new ATOM 0 HG3 LYS A 63 -4.030 3.368 7.644 1.00 0.00 H new ATOM 0 HD2 LYS A 63 -6.273 3.203 6.171 1.00 0.00 H new ATOM 0 HD3 LYS A 63 -7.029 3.056 7.746 1.00 0.00 H new ATOM 0 HE2 LYS A 63 -7.093 5.386 7.095 1.00 0.00 H new ATOM 0 HE3 LYS A 63 -5.965 5.232 8.428 1.00 0.00 H new ATOM 0 HZ1 LYS A 63 -4.456 6.169 7.137 1.00 0.00 H new ATOM 0 HZ2 LYS A 63 -4.486 4.802 6.130 1.00 0.00 H new ATOM 0 HZ3 LYS A 63 -5.489 6.129 5.789 1.00 0.00 H new ATOM 373 N CYS A 64 -4.607 1.916 3.451 1.00 0.00 N ATOM 374 CA CYS A 64 -5.519 2.489 2.456 1.00 0.00 C ATOM 375 C CYS A 64 -6.930 1.958 2.727 1.00 0.00 C ATOM 376 O CYS A 64 -7.558 2.314 3.724 1.00 0.00 O ATOM 377 CB CYS A 64 -5.037 2.240 1.004 1.00 0.00 C ATOM 378 SG CYS A 64 -4.199 0.661 0.801 1.00 0.00 S ATOM 0 H CYS A 64 -4.204 1.027 3.156 1.00 0.00 H new ATOM 0 HA CYS A 64 -5.533 3.574 2.554 1.00 0.00 H new ATOM 0 HB2 CYS A 64 -5.894 2.279 0.331 1.00 0.00 H new ATOM 0 HB3 CYS A 64 -4.362 3.043 0.708 1.00 0.00 H new ATOM 382 N SER A 65 -7.402 1.054 1.877 1.00 0.00 N ATOM 383 CA SER A 65 -8.781 0.599 1.779 1.00 0.00 C ATOM 384 C SER A 65 -8.917 -0.481 0.700 1.00 0.00 C ATOM 385 O SER A 65 -9.568 -1.498 0.922 1.00 0.00 O ATOM 386 CB SER A 65 -9.676 1.795 1.439 1.00 0.00 C ATOM 387 OG SER A 65 -9.211 2.408 0.246 1.00 0.00 O ATOM 0 H SER A 65 -6.796 0.593 1.199 1.00 0.00 H new ATOM 0 HA SER A 65 -9.086 0.167 2.732 1.00 0.00 H new ATOM 0 HB2 SER A 65 -10.708 1.467 1.314 1.00 0.00 H new ATOM 0 HB3 SER A 65 -9.667 2.514 2.258 1.00 0.00 H new ATOM 0 HG SER A 65 -9.784 3.172 0.026 1.00 0.00 H new ATOM 392 N CYS A 66 -8.269 -0.276 -0.458 1.00 0.00 N ATOM 393 CA CYS A 66 -8.341 -1.191 -1.601 1.00 0.00 C ATOM 394 C CYS A 66 -7.685 -2.512 -1.274 1.00 0.00 C ATOM 395 O CYS A 66 -8.185 -3.584 -1.606 1.00 0.00 O ATOM 396 CB CYS A 66 -7.724 -0.609 -2.887 1.00 0.00 C ATOM 397 SG CYS A 66 -6.245 0.441 -2.713 1.00 0.00 S ATOM 0 H CYS A 66 -7.676 0.537 -0.625 1.00 0.00 H new ATOM 0 HA CYS A 66 -9.403 -1.344 -1.795 1.00 0.00 H new ATOM 0 HB2 CYS A 66 -7.470 -1.441 -3.544 1.00 0.00 H new ATOM 0 HB3 CYS A 66 -8.492 -0.026 -3.394 1.00 0.00 H new ATOM 401 N CYS A 67 -6.523 -2.413 -0.642 1.00 0.00 N ATOM 402 CA CYS A 67 -5.772 -3.591 -0.299 1.00 0.00 C ATOM 403 C CYS A 67 -6.399 -4.351 0.862 1.00 0.00 C ATOM 404 O CYS A 67 -6.500 -5.572 0.849 1.00 0.00 O ATOM 405 CB CYS A 67 -4.340 -3.196 -0.020 1.00 0.00 C ATOM 406 SG CYS A 67 -3.619 -2.567 -1.519 1.00 0.00 S ATOM 0 H CYS A 67 -6.091 -1.532 -0.363 1.00 0.00 H new ATOM 0 HA CYS A 67 -5.788 -4.282 -1.142 1.00 0.00 H new ATOM 0 HB2 CYS A 67 -4.303 -2.439 0.764 1.00 0.00 H new ATOM 0 HB3 CYS A 67 -3.774 -4.055 0.340 1.00 0.00 H new ATOM 410 N GLN A 68 -6.829 -3.614 1.877 1.00 0.00 N ATOM 411 CA GLN A 68 -7.598 -4.205 2.967 1.00 0.00 C ATOM 412 C GLN A 68 -8.846 -4.918 2.425 1.00 0.00 C ATOM 413 O GLN A 68 -9.619 -5.499 3.187 1.00 0.00 O ATOM 414 CB GLN A 68 -7.969 -3.135 3.997 1.00 0.00 C ATOM 415 CG GLN A 68 -6.739 -2.525 4.687 1.00 0.00 C ATOM 416 CD GLN A 68 -6.575 -1.063 4.315 1.00 0.00 C ATOM 417 OE1 GLN A 68 -5.782 -0.727 3.445 1.00 0.00 O ATOM 418 NE2 GLN A 68 -7.362 -0.195 4.942 1.00 0.00 N ATOM 0 H GLN A 68 -6.661 -2.612 1.970 1.00 0.00 H new ATOM 0 HA GLN A 68 -6.981 -4.953 3.466 1.00 0.00 H new ATOM 0 HB2 GLN A 68 -8.534 -2.344 3.505 1.00 0.00 H new ATOM 0 HB3 GLN A 68 -8.623 -3.573 4.751 1.00 0.00 H new ATOM 0 HG2 GLN A 68 -6.840 -2.620 5.768 1.00 0.00 H new ATOM 0 HG3 GLN A 68 -5.845 -3.079 4.401 1.00 0.00 H new ATOM 0 HE21 GLN A 68 -8.008 -0.520 5.661 1.00 0.00 H new ATOM 0 HE22 GLN A 68 -7.320 0.796 4.704 1.00 0.00 H new TER 425 GLN A 68 HETATM 426 CD CD A 69 1.606 -0.549 -3.928 1.00 0.00 CD HETATM 427 CD CD A 70 -0.435 1.084 -1.049 1.00 0.00 CD HETATM 428 CD CD A 71 -1.114 -2.545 -1.626 1.00 0.00 CD HETATM 429 CD CD A 72 -4.089 -0.116 -1.560 1.00 0.00 CD