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+ 180:sc= 0 (180deg=0) USER MOD Single : A 33 SER OG : rot -59:sc= 0.906 USER MOD Single : A 36 SER OG : rot 180:sc= 0 USER MOD Single : A 44 LYS NZ :NH3+ 161:sc= 2.83 (180deg=2.07) USER MOD Single : A 47 LYS NZ :NH3+ 176:sc= 2.35 (180deg=2.24) USER MOD Single : A 52 LYS NZ :NH3+ -170:sc= 2.3 (180deg=1.91) USER MOD Single : A 63 LYS NZ :NH3+ 139:sc= 1.18 (180deg=-3.18!) USER MOD Single : A 65 SER OG : rot 180:sc= 0 USER MOD Single : A 68 GLN : amide:sc= 1.17 K(o=1.2,f=-0.03) USER MOD ----------------------------------------------------------------- ATOM 1 N LYS A 32 8.927 -4.426 3.128 1.00 0.00 N ATOM 2 CA LYS A 32 8.006 -3.522 2.460 1.00 0.00 C ATOM 3 C LYS A 32 7.563 -4.015 1.069 1.00 0.00 C ATOM 4 O LYS A 32 8.351 -4.555 0.295 1.00 0.00 O ATOM 5 CB LYS A 32 8.601 -2.104 2.442 1.00 0.00 C ATOM 6 CG LYS A 32 9.535 -1.793 1.260 1.00 0.00 C ATOM 7 CD LYS A 32 10.769 -2.707 1.230 1.00 0.00 C ATOM 8 CE LYS A 32 11.572 -2.483 -0.054 1.00 0.00 C ATOM 9 NZ LYS A 32 12.592 -3.539 -0.226 1.00 0.00 N ATOM 0 HA LYS A 32 7.080 -3.497 3.034 1.00 0.00 H new ATOM 0 HB2 LYS A 32 7.782 -1.385 2.434 1.00 0.00 H new ATOM 0 HB3 LYS A 32 9.153 -1.948 3.369 1.00 0.00 H new ATOM 0 HG2 LYS A 32 8.983 -1.902 0.326 1.00 0.00 H new ATOM 0 HG3 LYS A 32 9.858 -0.754 1.320 1.00 0.00 H new ATOM 0 HD2 LYS A 32 11.397 -2.508 2.098 1.00 0.00 H new ATOM 0 HD3 LYS A 32 10.458 -3.750 1.294 1.00 0.00 H new ATOM 0 HE2 LYS A 32 10.900 -2.477 -0.912 1.00 0.00 H new ATOM 0 HE3 LYS A 32 12.055 -1.506 -0.021 1.00 0.00 H new ATOM 0 HZ1 LYS A 32 13.125 -3.368 -1.103 1.00 0.00 H new ATOM 0 HZ2 LYS A 32 13.245 -3.527 0.584 1.00 0.00 H new ATOM 0 HZ3 LYS A 32 12.125 -4.467 -0.280 1.00 0.00 H new ATOM 19 N SER A 33 6.288 -3.794 0.738 1.00 0.00 N ATOM 20 CA SER A 33 5.697 -4.193 -0.543 1.00 0.00 C ATOM 21 C SER A 33 6.113 -3.248 -1.680 1.00 0.00 C ATOM 22 O SER A 33 6.689 -3.677 -2.678 1.00 0.00 O ATOM 23 CB SER A 33 4.174 -4.289 -0.364 1.00 0.00 C ATOM 24 OG SER A 33 3.417 -3.875 -1.476 1.00 0.00 O ATOM 0 H SER A 33 5.628 -3.327 1.360 1.00 0.00 H new ATOM 0 HA SER A 33 6.073 -5.172 -0.840 1.00 0.00 H new ATOM 0 HB2 SER A 33 3.915 -5.322 -0.131 1.00 0.00 H new ATOM 0 HB3 SER A 33 3.886 -3.686 0.497 1.00 0.00 H new ATOM 0 HG SER A 33 3.625 -2.940 -1.683 1.00 0.00 H new ATOM 29 N CYS A 34 5.819 -1.959 -1.505 1.00 0.00 N ATOM 30 CA CYS A 34 6.065 -0.875 -2.464 1.00 0.00 C ATOM 31 C CYS A 34 5.715 0.456 -1.813 1.00 0.00 C ATOM 32 O CYS A 34 6.514 1.388 -1.799 1.00 0.00 O ATOM 33 CB CYS A 34 5.299 -1.091 -3.792 1.00 0.00 C ATOM 34 SG CYS A 34 3.635 -1.753 -3.516 1.00 0.00 S ATOM 0 H CYS A 34 5.380 -1.623 -0.648 1.00 0.00 H new ATOM 0 HA CYS A 34 7.122 -0.871 -2.728 1.00 0.00 H new ATOM 0 HB2 CYS A 34 5.228 -0.144 -4.328 1.00 0.00 H new ATOM 0 HB3 CYS A 34 5.861 -1.776 -4.427 1.00 0.00 H new ATOM 38 N CYS A 35 4.516 0.486 -1.246 1.00 0.00 N ATOM 39 CA CYS A 35 3.986 1.536 -0.401 1.00 0.00 C ATOM 40 C CYS A 35 4.263 1.266 1.091 1.00 0.00 C ATOM 41 O CYS A 35 4.851 0.244 1.445 1.00 0.00 O ATOM 42 CB CYS A 35 2.474 1.461 -0.549 1.00 0.00 C ATOM 43 SG CYS A 35 1.663 1.608 -2.151 1.00 0.00 S ATOM 0 H CYS A 35 3.848 -0.274 -1.376 1.00 0.00 H new ATOM 0 HA CYS A 35 4.435 2.487 -0.689 1.00 0.00 H new ATOM 0 HB2 CYS A 35 2.164 0.505 -0.126 1.00 0.00 H new ATOM 0 HB3 CYS A 35 2.057 2.242 0.087 1.00 0.00 H new ATOM 47 N SER A 36 3.670 2.117 1.942 1.00 0.00 N ATOM 48 CA SER A 36 3.446 1.897 3.378 1.00 0.00 C ATOM 49 C SER A 36 1.974 1.594 3.765 1.00 0.00 C ATOM 50 O SER A 36 1.737 1.023 4.825 1.00 0.00 O ATOM 51 CB SER A 36 3.979 3.093 4.189 1.00 0.00 C ATOM 52 OG SER A 36 5.354 3.296 3.918 1.00 0.00 O ATOM 0 H SER A 36 3.316 3.022 1.631 1.00 0.00 H new ATOM 0 HA SER A 36 4.002 0.993 3.627 1.00 0.00 H new ATOM 0 HB2 SER A 36 3.415 3.992 3.938 1.00 0.00 H new ATOM 0 HB3 SER A 36 3.834 2.913 5.254 1.00 0.00 H new ATOM 0 HG SER A 36 5.681 4.060 4.438 1.00 0.00 H new ATOM 57 N CYS A 37 0.968 1.959 2.948 1.00 0.00 N ATOM 58 CA CYS A 37 -0.472 1.828 3.291 1.00 0.00 C ATOM 59 C CYS A 37 -1.026 0.392 3.373 1.00 0.00 C ATOM 60 O CYS A 37 -2.226 0.190 3.585 1.00 0.00 O ATOM 61 CB CYS A 37 -1.397 2.694 2.398 1.00 0.00 C ATOM 62 SG CYS A 37 -0.839 3.055 0.703 1.00 0.00 S ATOM 0 H CYS A 37 1.127 2.357 2.022 1.00 0.00 H new ATOM 0 HA CYS A 37 -0.489 2.213 4.310 1.00 0.00 H new ATOM 0 HB2 CYS A 37 -2.364 2.195 2.334 1.00 0.00 H new ATOM 0 HB3 CYS A 37 -1.561 3.644 2.907 1.00 0.00 H new ATOM 66 N CYS A 38 -0.186 -0.608 3.149 1.00 0.00 N ATOM 67 CA CYS A 38 -0.558 -1.963 2.811 1.00 0.00 C ATOM 68 C CYS A 38 0.673 -2.836 3.101 1.00 0.00 C ATOM 69 O CYS A 38 1.781 -2.307 3.138 1.00 0.00 O ATOM 70 CB CYS A 38 -1.104 -1.945 1.390 1.00 0.00 C ATOM 71 SG CYS A 38 -0.155 -0.992 0.177 1.00 0.00 S ATOM 0 H CYS A 38 0.825 -0.483 3.202 1.00 0.00 H new ATOM 0 HA CYS A 38 -1.364 -2.402 3.399 1.00 0.00 H new ATOM 0 HB2 CYS A 38 -1.174 -2.974 1.037 1.00 0.00 H new ATOM 0 HB3 CYS A 38 -2.119 -1.548 1.419 1.00 0.00 H new ATOM 75 N PRO A 39 0.490 -4.122 3.434 1.00 0.00 N ATOM 76 CA PRO A 39 1.374 -4.832 4.351 1.00 0.00 C ATOM 77 C PRO A 39 2.792 -5.047 3.814 1.00 0.00 C ATOM 78 O PRO A 39 3.774 -4.675 4.447 1.00 0.00 O ATOM 79 CB PRO A 39 0.666 -6.169 4.629 1.00 0.00 C ATOM 80 CG PRO A 39 -0.307 -6.359 3.464 1.00 0.00 C ATOM 81 CD PRO A 39 -0.669 -4.928 3.094 1.00 0.00 C ATOM 0 HA PRO A 39 1.533 -4.242 5.253 1.00 0.00 H new ATOM 0 HB2 PRO A 39 1.381 -6.990 4.682 1.00 0.00 H new ATOM 0 HB3 PRO A 39 0.138 -6.144 5.582 1.00 0.00 H new ATOM 0 HG2 PRO A 39 0.157 -6.888 2.631 1.00 0.00 H new ATOM 0 HG3 PRO A 39 -1.184 -6.935 3.759 1.00 0.00 H new ATOM 0 HD2 PRO A 39 -0.903 -4.847 2.033 1.00 0.00 H new ATOM 0 HD3 PRO A 39 -1.551 -4.594 3.641 1.00 0.00 H new ATOM 86 N ALA A 40 2.863 -5.749 2.683 1.00 0.00 N ATOM 87 CA ALA A 40 4.027 -6.462 2.156 1.00 0.00 C ATOM 88 C ALA A 40 3.588 -7.494 1.109 1.00 0.00 C ATOM 89 O ALA A 40 4.298 -7.722 0.133 1.00 0.00 O ATOM 90 CB ALA A 40 4.820 -7.150 3.259 1.00 0.00 C ATOM 0 H ALA A 40 2.054 -5.841 2.069 1.00 0.00 H new ATOM 0 HA ALA A 40 4.678 -5.723 1.689 1.00 0.00 H new ATOM 0 HB1 ALA A 40 5.675 -7.667 2.824 1.00 0.00 H new ATOM 0 HB2 ALA A 40 5.171 -6.405 3.973 1.00 0.00 H new ATOM 0 HB3 ALA A 40 4.182 -7.871 3.771 1.00 0.00 H new ATOM 96 N GLU A 41 2.395 -8.074 1.295 1.00 0.00 N ATOM 97 CA GLU A 41 1.859 -9.129 0.453 1.00 0.00 C ATOM 98 C GLU A 41 0.488 -8.754 -0.129 1.00 0.00 C ATOM 99 O GLU A 41 -0.263 -9.648 -0.518 1.00 0.00 O ATOM 100 CB GLU A 41 1.785 -10.418 1.286 1.00 0.00 C ATOM 101 CG GLU A 41 3.156 -10.837 1.842 1.00 0.00 C ATOM 102 CD GLU A 41 3.066 -12.117 2.660 1.00 0.00 C ATOM 103 OE1 GLU A 41 2.593 -12.010 3.812 1.00 0.00 O ATOM 104 OE2 GLU A 41 3.464 -13.168 2.117 1.00 0.00 O ATOM 0 H GLU A 41 1.768 -7.810 2.055 1.00 0.00 H new ATOM 0 HA GLU A 41 2.517 -9.281 -0.402 1.00 0.00 H new ATOM 0 HB2 GLU A 41 1.090 -10.273 2.113 1.00 0.00 H new ATOM 0 HB3 GLU A 41 1.385 -11.223 0.670 1.00 0.00 H new ATOM 0 HG2 GLU A 41 3.854 -10.981 1.017 1.00 0.00 H new ATOM 0 HG3 GLU A 41 3.557 -10.036 2.463 1.00 0.00 H new ATOM 109 N CYS A 42 0.115 -7.462 -0.202 1.00 0.00 N ATOM 110 CA CYS A 42 -1.130 -7.110 -0.878 1.00 0.00 C ATOM 111 C CYS A 42 -1.206 -7.524 -2.358 1.00 0.00 C ATOM 112 O CYS A 42 -0.923 -6.774 -3.298 1.00 0.00 O ATOM 113 CB CYS A 42 -1.455 -5.642 -0.744 1.00 0.00 C ATOM 114 SG CYS A 42 -0.042 -4.684 -1.203 1.00 0.00 S ATOM 0 H CYS A 42 0.640 -6.678 0.185 1.00 0.00 H new ATOM 0 HA CYS A 42 -1.882 -7.701 -0.354 1.00 0.00 H new ATOM 0 HB2 CYS A 42 -2.303 -5.387 -1.379 1.00 0.00 H new ATOM 0 HB3 CYS A 42 -1.745 -5.414 0.282 1.00 0.00 H new ATOM 118 N GLU A 43 -1.824 -8.673 -2.531 1.00 0.00 N ATOM 119 CA GLU A 43 -2.312 -9.248 -3.774 1.00 0.00 C ATOM 120 C GLU A 43 -3.033 -8.259 -4.692 1.00 0.00 C ATOM 121 O GLU A 43 -3.137 -8.512 -5.891 1.00 0.00 O ATOM 122 CB GLU A 43 -3.126 -10.502 -3.527 1.00 0.00 C ATOM 123 CG GLU A 43 -4.257 -10.204 -2.557 1.00 0.00 C ATOM 124 CD GLU A 43 -5.665 -10.135 -3.136 1.00 0.00 C ATOM 125 OE1 GLU A 43 -5.796 -10.104 -4.384 1.00 0.00 O ATOM 126 OE2 GLU A 43 -6.579 -9.958 -2.296 1.00 0.00 O ATOM 0 H GLU A 43 -2.016 -9.285 -1.738 1.00 0.00 H new ATOM 0 HA GLU A 43 -1.418 -9.533 -4.329 1.00 0.00 H new ATOM 0 HB2 GLU A 43 -3.531 -10.874 -4.468 1.00 0.00 H new ATOM 0 HB3 GLU A 43 -2.487 -11.287 -3.123 1.00 0.00 H new ATOM 0 HG2 GLU A 43 -4.247 -10.969 -1.780 1.00 0.00 H new ATOM 0 HG3 GLU A 43 -4.044 -9.252 -2.070 1.00 0.00 H new ATOM 131 N LYS A 44 -3.534 -7.139 -4.155 1.00 0.00 N ATOM 132 CA LYS A 44 -4.074 -6.057 -4.947 1.00 0.00 C ATOM 133 C LYS A 44 -2.957 -5.256 -5.603 1.00 0.00 C ATOM 134 O LYS A 44 -2.968 -5.071 -6.818 1.00 0.00 O ATOM 135 CB LYS A 44 -4.932 -5.140 -4.079 1.00 0.00 C ATOM 136 CG LYS A 44 -6.308 -5.702 -3.720 1.00 0.00 C ATOM 137 CD LYS A 44 -6.188 -6.786 -2.660 1.00 0.00 C ATOM 138 CE LYS A 44 -7.521 -7.053 -1.953 1.00 0.00 C ATOM 139 NZ LYS A 44 -7.286 -7.909 -0.777 1.00 0.00 N ATOM 0 H LYS A 44 -3.570 -6.969 -3.150 1.00 0.00 H new ATOM 0 HA LYS A 44 -4.697 -6.489 -5.730 1.00 0.00 H new ATOM 0 HB2 LYS A 44 -4.391 -4.924 -3.158 1.00 0.00 H new ATOM 0 HB3 LYS A 44 -5.067 -4.192 -4.599 1.00 0.00 H new ATOM 0 HG2 LYS A 44 -6.950 -4.900 -3.355 1.00 0.00 H new ATOM 0 HG3 LYS A 44 -6.783 -6.110 -4.612 1.00 0.00 H new ATOM 0 HD2 LYS A 44 -5.833 -7.707 -3.123 1.00 0.00 H new ATOM 0 HD3 LYS A 44 -5.441 -6.491 -1.924 1.00 0.00 H new ATOM 0 HE2 LYS A 44 -7.978 -6.112 -1.647 1.00 0.00 H new ATOM 0 HE3 LYS A 44 -8.218 -7.538 -2.637 1.00 0.00 H new ATOM 0 HZ1 LYS A 44 -8.093 -7.833 -0.126 1.00 0.00 H new ATOM 0 HZ2 LYS A 44 -7.179 -8.897 -1.083 1.00 0.00 H new ATOM 0 HZ3 LYS A 44 -6.419 -7.601 -0.291 1.00 0.00 H new ATOM 149 N CYS A 45 -1.965 -4.806 -4.829 1.00 0.00 N ATOM 150 CA CYS A 45 -0.891 -4.035 -5.462 1.00 0.00 C ATOM 151 C CYS A 45 -0.112 -4.931 -6.417 1.00 0.00 C ATOM 152 O CYS A 45 0.358 -4.449 -7.446 1.00 0.00 O ATOM 153 CB CYS A 45 0.045 -3.388 -4.444 1.00 0.00 C ATOM 154 SG CYS A 45 -0.411 -1.697 -3.929 1.00 0.00 S ATOM 0 H CYS A 45 -1.881 -4.950 -3.823 1.00 0.00 H new ATOM 0 HA CYS A 45 -1.353 -3.220 -6.019 1.00 0.00 H new ATOM 0 HB2 CYS A 45 0.085 -4.022 -3.558 1.00 0.00 H new ATOM 0 HB3 CYS A 45 1.051 -3.363 -4.864 1.00 0.00 H new ATOM 158 N ALA A 46 -0.058 -6.233 -6.113 1.00 0.00 N ATOM 159 CA ALA A 46 0.527 -7.221 -7.013 1.00 0.00 C ATOM 160 C ALA A 46 -0.140 -7.245 -8.401 1.00 0.00 C ATOM 161 O ALA A 46 0.446 -7.766 -9.348 1.00 0.00 O ATOM 162 CB ALA A 46 0.474 -8.601 -6.353 1.00 0.00 C ATOM 0 H ALA A 46 -0.417 -6.624 -5.242 1.00 0.00 H new ATOM 0 HA ALA A 46 1.564 -6.935 -7.188 1.00 0.00 H new ATOM 0 HB1 ALA A 46 0.910 -9.342 -7.023 1.00 0.00 H new ATOM 0 HB2 ALA A 46 1.037 -8.580 -5.420 1.00 0.00 H new ATOM 0 HB3 ALA A 46 -0.563 -8.866 -6.146 1.00 0.00 H new ATOM 168 N LYS A 47 -1.360 -6.705 -8.534 1.00 0.00 N ATOM 169 CA LYS A 47 -2.007 -6.514 -9.826 1.00 0.00 C ATOM 170 C LYS A 47 -1.433 -5.271 -10.529 1.00 0.00 C ATOM 171 O LYS A 47 -0.858 -5.390 -11.610 1.00 0.00 O ATOM 172 CB LYS A 47 -3.535 -6.469 -9.668 1.00 0.00 C ATOM 173 CG LYS A 47 -4.003 -7.592 -8.729 1.00 0.00 C ATOM 174 CD LYS A 47 -5.470 -7.986 -8.932 1.00 0.00 C ATOM 175 CE LYS A 47 -6.155 -8.475 -7.636 1.00 0.00 C ATOM 176 NZ LYS A 47 -5.388 -9.518 -6.915 1.00 0.00 N ATOM 0 H LYS A 47 -1.921 -6.390 -7.743 1.00 0.00 H new ATOM 0 HA LYS A 47 -1.793 -7.367 -10.470 1.00 0.00 H new ATOM 0 HB2 LYS A 47 -3.839 -5.501 -9.269 1.00 0.00 H new ATOM 0 HB3 LYS A 47 -4.012 -6.576 -10.642 1.00 0.00 H new ATOM 0 HG2 LYS A 47 -3.375 -8.469 -8.883 1.00 0.00 H new ATOM 0 HG3 LYS A 47 -3.860 -7.275 -7.696 1.00 0.00 H new ATOM 0 HD2 LYS A 47 -6.018 -7.129 -9.324 1.00 0.00 H new ATOM 0 HD3 LYS A 47 -5.527 -8.773 -9.684 1.00 0.00 H new ATOM 0 HE2 LYS A 47 -6.307 -7.624 -6.972 1.00 0.00 H new ATOM 0 HE3 LYS A 47 -7.142 -8.867 -7.883 1.00 0.00 H new ATOM 0 HZ1 LYS A 47 -5.871 -9.750 -6.024 1.00 0.00 H new ATOM 0 HZ2 LYS A 47 -5.323 -10.371 -7.506 1.00 0.00 H new ATOM 0 HZ3 LYS A 47 -4.432 -9.165 -6.709 1.00 0.00 H new ATOM 186 N ASP A 48 -1.595 -4.085 -9.926 1.00 0.00 N ATOM 187 CA ASP A 48 -1.240 -2.812 -10.558 1.00 0.00 C ATOM 188 C ASP A 48 -0.930 -1.645 -9.582 1.00 0.00 C ATOM 189 O ASP A 48 -1.159 -0.480 -9.933 1.00 0.00 O ATOM 190 CB ASP A 48 -2.394 -2.463 -11.512 1.00 0.00 C ATOM 191 CG ASP A 48 -3.619 -1.957 -10.765 1.00 0.00 C ATOM 192 OD1 ASP A 48 -3.918 -2.513 -9.687 1.00 0.00 O ATOM 193 OD2 ASP A 48 -4.183 -0.959 -11.264 1.00 0.00 O ATOM 0 H ASP A 48 -1.976 -3.984 -8.985 1.00 0.00 H new ATOM 0 HA ASP A 48 -0.293 -2.943 -11.082 1.00 0.00 H new ATOM 0 HB2 ASP A 48 -2.062 -1.704 -12.220 1.00 0.00 H new ATOM 0 HB3 ASP A 48 -2.663 -3.345 -12.093 1.00 0.00 H new ATOM 197 N CYS A 49 -0.408 -1.915 -8.376 1.00 0.00 N ATOM 198 CA CYS A 49 -0.209 -0.905 -7.317 1.00 0.00 C ATOM 199 C CYS A 49 -1.493 -0.082 -7.034 1.00 0.00 C ATOM 200 O CYS A 49 -1.493 1.147 -7.000 1.00 0.00 O ATOM 201 CB CYS A 49 1.124 -0.145 -7.544 1.00 0.00 C ATOM 202 SG CYS A 49 1.804 0.792 -6.116 1.00 0.00 S ATOM 0 H CYS A 49 -0.108 -2.851 -8.102 1.00 0.00 H new ATOM 0 HA CYS A 49 -0.062 -1.384 -6.349 1.00 0.00 H new ATOM 0 HB2 CYS A 49 1.875 -0.867 -7.864 1.00 0.00 H new ATOM 0 HB3 CYS A 49 0.980 0.552 -8.369 1.00 0.00 H new ATOM 206 N VAL A 50 -2.599 -0.801 -6.772 1.00 0.00 N ATOM 207 CA VAL A 50 -4.006 -0.373 -6.622 1.00 0.00 C ATOM 208 C VAL A 50 -4.294 0.999 -6.025 1.00 0.00 C ATOM 209 O VAL A 50 -5.346 1.582 -6.281 1.00 0.00 O ATOM 210 CB VAL A 50 -4.821 -1.402 -5.799 1.00 0.00 C ATOM 211 CG1 VAL A 50 -5.217 -2.545 -6.737 1.00 0.00 C ATOM 212 CG2 VAL A 50 -4.132 -1.819 -4.511 1.00 0.00 C ATOM 0 H VAL A 50 -2.522 -1.810 -6.646 1.00 0.00 H new ATOM 0 HA VAL A 50 -4.307 -0.305 -7.667 1.00 0.00 H new ATOM 0 HB VAL A 50 -5.738 -0.948 -5.423 1.00 0.00 H new ATOM 0 HG11 VAL A 50 -5.793 -3.287 -6.184 1.00 0.00 H new ATOM 0 HG12 VAL A 50 -5.821 -2.152 -7.555 1.00 0.00 H new ATOM 0 HG13 VAL A 50 -4.319 -3.012 -7.141 1.00 0.00 H new ATOM 0 HG21 VAL A 50 -4.755 -2.540 -3.982 1.00 0.00 H new ATOM 0 HG22 VAL A 50 -3.169 -2.273 -4.744 1.00 0.00 H new ATOM 0 HG23 VAL A 50 -3.977 -0.943 -3.881 1.00 0.00 H new ATOM 222 N CYS A 51 -3.391 1.495 -5.199 1.00 0.00 N ATOM 223 CA CYS A 51 -3.554 2.762 -4.498 1.00 0.00 C ATOM 224 C CYS A 51 -3.350 3.940 -5.453 1.00 0.00 C ATOM 225 O CYS A 51 -3.870 5.022 -5.215 1.00 0.00 O ATOM 226 CB CYS A 51 -2.583 2.814 -3.316 1.00 0.00 C ATOM 227 SG CYS A 51 -2.272 1.159 -2.643 1.00 0.00 S ATOM 0 H CYS A 51 -2.510 1.025 -4.991 1.00 0.00 H new ATOM 0 HA CYS A 51 -4.571 2.838 -4.113 1.00 0.00 H new ATOM 0 HB2 CYS A 51 -1.642 3.261 -3.636 1.00 0.00 H new ATOM 0 HB3 CYS A 51 -2.992 3.455 -2.535 1.00 0.00 H new ATOM 231 N LYS A 52 -2.540 3.736 -6.494 1.00 0.00 N ATOM 232 CA LYS A 52 -2.263 4.608 -7.644 1.00 0.00 C ATOM 233 C LYS A 52 -2.142 6.127 -7.446 1.00 0.00 C ATOM 234 O LYS A 52 -2.106 6.876 -8.420 1.00 0.00 O ATOM 235 CB LYS A 52 -3.176 4.251 -8.826 1.00 0.00 C ATOM 236 CG LYS A 52 -3.179 2.743 -9.094 1.00 0.00 C ATOM 237 CD LYS A 52 -4.039 2.403 -10.316 1.00 0.00 C ATOM 238 CE LYS A 52 -3.176 2.319 -11.579 1.00 0.00 C ATOM 239 NZ LYS A 52 -2.505 1.007 -11.660 1.00 0.00 N ATOM 0 H LYS A 52 -2.007 2.869 -6.562 1.00 0.00 H new ATOM 0 HA LYS A 52 -1.221 4.367 -7.854 1.00 0.00 H new ATOM 0 HB2 LYS A 52 -4.192 4.587 -8.618 1.00 0.00 H new ATOM 0 HB3 LYS A 52 -2.842 4.780 -9.719 1.00 0.00 H new ATOM 0 HG2 LYS A 52 -2.158 2.397 -9.256 1.00 0.00 H new ATOM 0 HG3 LYS A 52 -3.559 2.216 -8.219 1.00 0.00 H new ATOM 0 HD2 LYS A 52 -4.550 1.454 -10.155 1.00 0.00 H new ATOM 0 HD3 LYS A 52 -4.811 3.162 -10.446 1.00 0.00 H new ATOM 0 HE2 LYS A 52 -3.797 2.472 -12.462 1.00 0.00 H new ATOM 0 HE3 LYS A 52 -2.431 3.115 -11.572 1.00 0.00 H new ATOM 0 HZ1 LYS A 52 -1.798 1.025 -12.422 1.00 0.00 H new ATOM 0 HZ2 LYS A 52 -2.034 0.802 -10.756 1.00 0.00 H new ATOM 0 HZ3 LYS A 52 -3.210 0.268 -11.859 1.00 0.00 H new ATOM 249 N GLY A 53 -1.996 6.590 -6.211 1.00 0.00 N ATOM 250 CA GLY A 53 -1.924 8.006 -5.895 1.00 0.00 C ATOM 251 C GLY A 53 -0.648 8.693 -6.392 1.00 0.00 C ATOM 252 O GLY A 53 -0.625 9.909 -6.567 1.00 0.00 O ATOM 0 H GLY A 53 -1.924 5.984 -5.394 1.00 0.00 H new ATOM 0 HA2 GLY A 53 -2.788 8.509 -6.330 1.00 0.00 H new ATOM 0 HA3 GLY A 53 -1.994 8.130 -4.814 1.00 0.00 H new ATOM 256 N GLY A 54 0.442 7.939 -6.562 1.00 0.00 N ATOM 257 CA GLY A 54 1.719 8.425 -7.085 1.00 0.00 C ATOM 258 C GLY A 54 2.557 9.114 -6.006 1.00 0.00 C ATOM 259 O GLY A 54 3.742 8.829 -5.857 1.00 0.00 O ATOM 0 H GLY A 54 0.459 6.945 -6.332 1.00 0.00 H new ATOM 0 HA2 GLY A 54 2.281 7.589 -7.502 1.00 0.00 H new ATOM 0 HA3 GLY A 54 1.534 9.123 -7.901 1.00 0.00 H new ATOM 263 N GLU A 55 1.905 9.999 -5.254 1.00 0.00 N ATOM 264 CA GLU A 55 2.495 10.796 -4.188 1.00 0.00 C ATOM 265 C GLU A 55 2.335 10.068 -2.838 1.00 0.00 C ATOM 266 O GLU A 55 2.889 8.991 -2.637 1.00 0.00 O ATOM 267 CB GLU A 55 1.852 12.198 -4.222 1.00 0.00 C ATOM 268 CG GLU A 55 2.044 12.920 -5.569 1.00 0.00 C ATOM 269 CD GLU A 55 3.503 13.173 -5.925 1.00 0.00 C ATOM 270 OE1 GLU A 55 4.219 13.684 -5.038 1.00 0.00 O ATOM 271 OE2 GLU A 55 3.863 12.871 -7.082 1.00 0.00 O ATOM 0 H GLU A 55 0.910 10.186 -5.379 1.00 0.00 H new ATOM 0 HA GLU A 55 3.568 10.924 -4.329 1.00 0.00 H new ATOM 0 HB2 GLU A 55 0.786 12.107 -4.014 1.00 0.00 H new ATOM 0 HB3 GLU A 55 2.281 12.807 -3.426 1.00 0.00 H new ATOM 0 HG2 GLU A 55 1.584 12.326 -6.359 1.00 0.00 H new ATOM 0 HG3 GLU A 55 1.516 13.873 -5.539 1.00 0.00 H new ATOM 276 N ALA A 56 1.548 10.630 -1.915 1.00 0.00 N ATOM 277 CA ALA A 56 1.327 10.071 -0.583 1.00 0.00 C ATOM 278 C ALA A 56 0.478 8.791 -0.611 1.00 0.00 C ATOM 279 O ALA A 56 0.837 7.777 -0.020 1.00 0.00 O ATOM 280 CB ALA A 56 0.666 11.143 0.290 1.00 0.00 C ATOM 0 H ALA A 56 1.040 11.499 -2.078 1.00 0.00 H new ATOM 0 HA ALA A 56 2.292 9.783 -0.166 1.00 0.00 H new ATOM 0 HB1 ALA A 56 0.493 10.743 1.289 1.00 0.00 H new ATOM 0 HB2 ALA A 56 1.320 12.013 0.355 1.00 0.00 H new ATOM 0 HB3 ALA A 56 -0.286 11.437 -0.153 1.00 0.00 H new ATOM 286 N ALA A 57 -0.707 8.856 -1.237 1.00 0.00 N ATOM 287 CA ALA A 57 -1.709 7.779 -1.223 1.00 0.00 C ATOM 288 C ALA A 57 -2.115 7.329 0.198 1.00 0.00 C ATOM 289 O ALA A 57 -2.586 6.215 0.409 1.00 0.00 O ATOM 290 CB ALA A 57 -1.177 6.605 -2.042 1.00 0.00 C ATOM 0 H ALA A 57 -1.001 9.671 -1.776 1.00 0.00 H new ATOM 0 HA ALA A 57 -2.623 8.170 -1.669 1.00 0.00 H new ATOM 0 HB1 ALA A 57 -1.910 5.798 -2.040 1.00 0.00 H new ATOM 0 HB2 ALA A 57 -0.996 6.929 -3.067 1.00 0.00 H new ATOM 0 HB3 ALA A 57 -0.245 6.249 -1.604 1.00 0.00 H new ATOM 296 N GLU A 58 -1.892 8.220 1.165 1.00 0.00 N ATOM 297 CA GLU A 58 -1.989 8.030 2.608 1.00 0.00 C ATOM 298 C GLU A 58 -1.087 6.902 3.155 1.00 0.00 C ATOM 299 O GLU A 58 -1.308 6.391 4.255 1.00 0.00 O ATOM 300 CB GLU A 58 -3.459 7.871 3.012 1.00 0.00 C ATOM 301 CG GLU A 58 -3.699 8.565 4.367 1.00 0.00 C ATOM 302 CD GLU A 58 -4.882 8.050 5.170 1.00 0.00 C ATOM 303 OE1 GLU A 58 -5.671 7.207 4.685 1.00 0.00 O ATOM 304 OE2 GLU A 58 -4.992 8.453 6.350 1.00 0.00 O ATOM 0 H GLU A 58 -1.615 9.175 0.936 1.00 0.00 H new ATOM 0 HA GLU A 58 -1.595 8.929 3.082 1.00 0.00 H new ATOM 0 HB2 GLU A 58 -4.106 8.305 2.250 1.00 0.00 H new ATOM 0 HB3 GLU A 58 -3.715 6.814 3.083 1.00 0.00 H new ATOM 0 HG2 GLU A 58 -2.799 8.460 4.973 1.00 0.00 H new ATOM 0 HG3 GLU A 58 -3.841 9.631 4.189 1.00 0.00 H new ATOM 309 N ALA A 59 -0.046 6.530 2.405 1.00 0.00 N ATOM 310 CA ALA A 59 0.947 5.528 2.780 1.00 0.00 C ATOM 311 C ALA A 59 1.413 5.694 4.233 1.00 0.00 C ATOM 312 O ALA A 59 1.356 4.761 5.033 1.00 0.00 O ATOM 313 CB ALA A 59 2.107 5.612 1.782 1.00 0.00 C ATOM 0 H ALA A 59 0.132 6.936 1.486 1.00 0.00 H new ATOM 0 HA ALA A 59 0.502 4.534 2.735 1.00 0.00 H new ATOM 0 HB1 ALA A 59 2.864 4.872 2.041 1.00 0.00 H new ATOM 0 HB2 ALA A 59 1.736 5.415 0.776 1.00 0.00 H new ATOM 0 HB3 ALA A 59 2.547 6.609 1.818 1.00 0.00 H new ATOM 319 N GLU A 60 1.842 6.908 4.556 1.00 0.00 N ATOM 320 CA GLU A 60 2.266 7.394 5.861 1.00 0.00 C ATOM 321 C GLU A 60 1.334 7.003 7.021 1.00 0.00 C ATOM 322 O GLU A 60 1.804 6.837 8.143 1.00 0.00 O ATOM 323 CB GLU A 60 2.418 8.925 5.798 1.00 0.00 C ATOM 324 CG GLU A 60 3.238 9.437 4.595 1.00 0.00 C ATOM 325 CD GLU A 60 2.383 9.864 3.402 1.00 0.00 C ATOM 326 OE1 GLU A 60 1.650 8.992 2.886 1.00 0.00 O ATOM 327 OE2 GLU A 60 2.472 11.053 3.032 1.00 0.00 O ATOM 0 H GLU A 60 1.907 7.640 3.849 1.00 0.00 H new ATOM 0 HA GLU A 60 3.218 6.910 6.080 1.00 0.00 H new ATOM 0 HB2 GLU A 60 1.426 9.375 5.763 1.00 0.00 H new ATOM 0 HB3 GLU A 60 2.892 9.269 6.717 1.00 0.00 H new ATOM 0 HG2 GLU A 60 3.846 10.283 4.915 1.00 0.00 H new ATOM 0 HG3 GLU A 60 3.925 8.653 4.276 1.00 0.00 H new ATOM 332 N ALA A 61 0.022 6.871 6.778 1.00 0.00 N ATOM 333 CA ALA A 61 -0.939 6.497 7.818 1.00 0.00 C ATOM 334 C ALA A 61 -1.038 4.984 8.048 1.00 0.00 C ATOM 335 O ALA A 61 -1.774 4.553 8.934 1.00 0.00 O ATOM 336 CB ALA A 61 -2.309 7.079 7.468 1.00 0.00 C ATOM 0 H ALA A 61 -0.398 7.020 5.860 1.00 0.00 H new ATOM 0 HA ALA A 61 -0.577 6.914 8.757 1.00 0.00 H new ATOM 0 HB1 ALA A 61 -3.029 6.804 8.239 1.00 0.00 H new ATOM 0 HB2 ALA A 61 -2.238 8.165 7.408 1.00 0.00 H new ATOM 0 HB3 ALA A 61 -2.638 6.683 6.507 1.00 0.00 H new ATOM 342 N GLU A 62 -0.315 4.186 7.260 1.00 0.00 N ATOM 343 CA GLU A 62 -0.129 2.750 7.443 1.00 0.00 C ATOM 344 C GLU A 62 -1.391 1.941 7.111 1.00 0.00 C ATOM 345 O GLU A 62 -1.552 0.809 7.565 1.00 0.00 O ATOM 346 CB GLU A 62 0.437 2.449 8.842 1.00 0.00 C ATOM 347 CG GLU A 62 1.521 3.464 9.248 1.00 0.00 C ATOM 348 CD GLU A 62 2.294 3.028 10.486 1.00 0.00 C ATOM 349 OE1 GLU A 62 1.723 3.166 11.590 1.00 0.00 O ATOM 350 OE2 GLU A 62 3.438 2.558 10.305 1.00 0.00 O ATOM 0 H GLU A 62 0.178 4.542 6.441 1.00 0.00 H new ATOM 0 HA GLU A 62 0.614 2.416 6.718 1.00 0.00 H new ATOM 0 HB2 GLU A 62 -0.371 2.468 9.573 1.00 0.00 H new ATOM 0 HB3 GLU A 62 0.857 1.443 8.856 1.00 0.00 H new ATOM 0 HG2 GLU A 62 2.216 3.600 8.419 1.00 0.00 H new ATOM 0 HG3 GLU A 62 1.056 4.432 9.436 1.00 0.00 H new ATOM 355 N LYS A 63 -2.287 2.525 6.307 1.00 0.00 N ATOM 356 CA LYS A 63 -3.526 1.878 5.883 1.00 0.00 C ATOM 357 C LYS A 63 -4.118 2.438 4.578 1.00 0.00 C ATOM 358 O LYS A 63 -4.218 3.647 4.388 1.00 0.00 O ATOM 359 CB LYS A 63 -4.559 1.901 7.024 1.00 0.00 C ATOM 360 CG LYS A 63 -4.735 3.245 7.750 1.00 0.00 C ATOM 361 CD LYS A 63 -5.364 4.362 6.903 1.00 0.00 C ATOM 362 CE LYS A 63 -6.195 5.317 7.763 1.00 0.00 C ATOM 363 NZ LYS A 63 -6.563 6.531 7.006 1.00 0.00 N ATOM 0 H LYS A 63 -2.168 3.466 5.932 1.00 0.00 H new ATOM 0 HA LYS A 63 -3.265 0.845 5.653 1.00 0.00 H new ATOM 0 HB2 LYS A 63 -5.525 1.601 6.618 1.00 0.00 H new ATOM 0 HB3 LYS A 63 -4.275 1.148 7.759 1.00 0.00 H new ATOM 0 HG2 LYS A 63 -5.355 3.086 8.633 1.00 0.00 H new ATOM 0 HG3 LYS A 63 -3.760 3.581 8.102 1.00 0.00 H new ATOM 0 HD2 LYS A 63 -4.578 4.920 6.393 1.00 0.00 H new ATOM 0 HD3 LYS A 63 -5.996 3.923 6.131 1.00 0.00 H new ATOM 0 HE2 LYS A 63 -7.098 4.811 8.106 1.00 0.00 H new ATOM 0 HE3 LYS A 63 -5.629 5.596 8.652 1.00 0.00 H new ATOM 0 HZ1 LYS A 63 -7.548 6.788 7.220 1.00 0.00 H new ATOM 0 HZ2 LYS A 63 -5.934 7.313 7.278 1.00 0.00 H new ATOM 0 HZ3 LYS A 63 -6.467 6.347 5.987 1.00 0.00 H new ATOM 373 N CYS A 64 -4.581 1.544 3.704 1.00 0.00 N ATOM 374 CA CYS A 64 -5.614 1.801 2.691 1.00 0.00 C ATOM 375 C CYS A 64 -6.701 0.719 2.648 1.00 0.00 C ATOM 376 O CYS A 64 -6.498 -0.443 3.002 1.00 0.00 O ATOM 377 CB CYS A 64 -4.991 1.943 1.303 1.00 0.00 C ATOM 378 SG CYS A 64 -3.957 0.519 0.999 1.00 0.00 S ATOM 0 H CYS A 64 -4.236 0.584 3.678 1.00 0.00 H new ATOM 0 HA CYS A 64 -6.092 2.736 2.984 1.00 0.00 H new ATOM 0 HB2 CYS A 64 -5.770 2.015 0.544 1.00 0.00 H new ATOM 0 HB3 CYS A 64 -4.402 2.858 1.244 1.00 0.00 H new ATOM 382 N SER A 65 -7.870 1.099 2.136 1.00 0.00 N ATOM 383 CA SER A 65 -9.061 0.255 2.096 1.00 0.00 C ATOM 384 C SER A 65 -9.223 -0.545 0.800 1.00 0.00 C ATOM 385 O SER A 65 -10.189 -1.295 0.687 1.00 0.00 O ATOM 386 CB SER A 65 -10.302 1.119 2.359 1.00 0.00 C ATOM 387 OG SER A 65 -10.110 1.898 3.525 1.00 0.00 O ATOM 0 H SER A 65 -8.018 2.022 1.729 1.00 0.00 H new ATOM 0 HA SER A 65 -8.942 -0.493 2.879 1.00 0.00 H new ATOM 0 HB2 SER A 65 -10.491 1.769 1.504 1.00 0.00 H new ATOM 0 HB3 SER A 65 -11.180 0.483 2.476 1.00 0.00 H new ATOM 0 HG SER A 65 -10.905 2.448 3.686 1.00 0.00 H new ATOM 392 N CYS A 66 -8.298 -0.418 -0.163 1.00 0.00 N ATOM 393 CA CYS A 66 -8.306 -1.279 -1.354 1.00 0.00 C ATOM 394 C CYS A 66 -7.654 -2.612 -1.048 1.00 0.00 C ATOM 395 O CYS A 66 -8.205 -3.676 -1.312 1.00 0.00 O ATOM 396 CB CYS A 66 -7.668 -0.636 -2.603 1.00 0.00 C ATOM 397 SG CYS A 66 -6.275 0.500 -2.343 1.00 0.00 S ATOM 0 H CYS A 66 -7.542 0.266 -0.141 1.00 0.00 H new ATOM 0 HA CYS A 66 -9.356 -1.431 -1.605 1.00 0.00 H new ATOM 0 HB2 CYS A 66 -7.330 -1.438 -3.259 1.00 0.00 H new ATOM 0 HB3 CYS A 66 -8.448 -0.095 -3.138 1.00 0.00 H new ATOM 401 N CYS A 67 -6.436 -2.547 -0.526 1.00 0.00 N ATOM 402 CA CYS A 67 -5.615 -3.741 -0.442 1.00 0.00 C ATOM 403 C CYS A 67 -6.108 -4.788 0.550 1.00 0.00 C ATOM 404 O CYS A 67 -5.956 -5.992 0.337 1.00 0.00 O ATOM 405 CB CYS A 67 -4.200 -3.328 -0.135 1.00 0.00 C ATOM 406 SG CYS A 67 -3.513 -2.527 -1.562 1.00 0.00 S ATOM 0 H CYS A 67 -6.004 -1.698 -0.162 1.00 0.00 H new ATOM 0 HA CYS A 67 -5.677 -4.239 -1.410 1.00 0.00 H new ATOM 0 HB2 CYS A 67 -4.181 -2.654 0.721 1.00 0.00 H new ATOM 0 HB3 CYS A 67 -3.602 -4.200 0.132 1.00 0.00 H new ATOM 410 N GLN A 68 -6.666 -4.325 1.655 1.00 0.00 N ATOM 411 CA GLN A 68 -7.328 -5.203 2.612 1.00 0.00 C ATOM 412 C GLN A 68 -8.594 -5.841 2.004 1.00 0.00 C ATOM 413 O GLN A 68 -8.556 -6.925 1.409 1.00 0.00 O ATOM 414 CB GLN A 68 -7.604 -4.420 3.900 1.00 0.00 C ATOM 415 CG GLN A 68 -8.585 -3.255 3.714 1.00 0.00 C ATOM 416 CD GLN A 68 -8.714 -2.437 4.996 1.00 0.00 C ATOM 417 OE1 GLN A 68 -9.559 -2.714 5.836 1.00 0.00 O ATOM 418 NE2 GLN A 68 -7.887 -1.418 5.163 1.00 0.00 N ATOM 0 H GLN A 68 -6.675 -3.339 1.915 1.00 0.00 H new ATOM 0 HA GLN A 68 -6.675 -6.039 2.863 1.00 0.00 H new ATOM 0 HB2 GLN A 68 -8.002 -5.102 4.651 1.00 0.00 H new ATOM 0 HB3 GLN A 68 -6.662 -4.032 4.288 1.00 0.00 H new ATOM 0 HG2 GLN A 68 -8.243 -2.613 2.902 1.00 0.00 H new ATOM 0 HG3 GLN A 68 -9.563 -3.641 3.425 1.00 0.00 H new ATOM 0 HE21 GLN A 68 -7.190 -1.205 4.450 1.00 0.00 H new ATOM 0 HE22 GLN A 68 -7.947 -0.846 6.005 1.00 0.00 H new TER 425 GLN A 68 HETATM 426 CD CD A 69 1.657 -0.262 -3.849 1.00 0.00 CD HETATM 427 CD CD A 70 -0.460 1.210 -0.947 1.00 0.00 CD HETATM 428 CD CD A 71 -1.008 -2.434 -1.632 1.00 0.00 CD HETATM 429 CD CD A 72 -4.027 -0.095 -1.405 1.00 0.00 CD