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 Set 1.1: A 65 SER OG : rot -1:sc= 0.29 USER MOD Set 1.2: A 68 GLN : amide:sc= 1.09 K(o=1.4,f=-0.71) USER MOD Single : A 32 LYS NZ :NH3+ 149:sc= 1.2! (180deg=-2.61!) USER MOD Single : A 33 SER OG : rot 180:sc= 0 USER MOD Single : A 36 SER OG : rot -137:sc= 1.05 USER MOD Single : A 44 LYS NZ :NH3+ 160:sc= 3.19 (180deg=2.02) USER MOD Single : A 47 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 52 LYS NZ :NH3+ -171:sc= 0.838 (180deg=0.00726) USER MOD Single : A 63 LYS NZ :NH3+ -104:sc= 0.467 (180deg=-1.16!) USER MOD ----------------------------------------------------------------- ATOM 1 N LYS A 32 1.627 -4.101 6.311 1.00 0.00 N ATOM 2 CA LYS A 32 2.800 -4.239 7.169 1.00 0.00 C ATOM 3 C LYS A 32 3.459 -2.923 7.488 1.00 0.00 C ATOM 4 O LYS A 32 4.640 -2.896 7.825 1.00 0.00 O ATOM 5 CB LYS A 32 3.800 -5.218 6.545 1.00 0.00 C ATOM 6 CG LYS A 32 3.225 -6.595 6.180 1.00 0.00 C ATOM 7 CD LYS A 32 3.257 -7.643 7.305 1.00 0.00 C ATOM 8 CE LYS A 32 2.402 -7.342 8.542 1.00 0.00 C ATOM 9 NZ LYS A 32 1.019 -6.967 8.190 1.00 0.00 N ATOM 0 HA LYS A 32 2.451 -4.639 8.121 1.00 0.00 H new ATOM 0 HB2 LYS A 32 4.214 -4.765 5.645 1.00 0.00 H new ATOM 0 HB3 LYS A 32 4.627 -5.360 7.240 1.00 0.00 H new ATOM 0 HG2 LYS A 32 2.192 -6.465 5.857 1.00 0.00 H new ATOM 0 HG3 LYS A 32 3.778 -6.986 5.326 1.00 0.00 H new ATOM 0 HD2 LYS A 32 2.935 -8.598 6.891 1.00 0.00 H new ATOM 0 HD3 LYS A 32 4.291 -7.768 7.627 1.00 0.00 H new ATOM 0 HE2 LYS A 32 2.385 -8.218 9.191 1.00 0.00 H new ATOM 0 HE3 LYS A 32 2.862 -6.534 9.111 1.00 0.00 H new ATOM 0 HZ1 LYS A 32 0.373 -7.273 8.945 1.00 0.00 H new ATOM 0 HZ2 LYS A 32 0.957 -5.935 8.079 1.00 0.00 H new ATOM 0 HZ3 LYS A 32 0.751 -7.428 7.297 1.00 0.00 H new ATOM 19 N SER A 33 2.662 -1.844 7.503 1.00 0.00 N ATOM 20 CA SER A 33 3.069 -0.560 8.066 1.00 0.00 C ATOM 21 C SER A 33 4.407 -0.136 7.459 1.00 0.00 C ATOM 22 O SER A 33 5.253 0.519 8.061 1.00 0.00 O ATOM 23 CB SER A 33 3.222 -0.852 9.550 1.00 0.00 C ATOM 24 OG SER A 33 2.202 -0.269 10.337 1.00 0.00 O ATOM 0 H SER A 33 1.716 -1.844 7.123 1.00 0.00 H new ATOM 0 HA SER A 33 2.362 0.246 7.870 1.00 0.00 H new ATOM 0 HB2 SER A 33 3.220 -1.931 9.704 1.00 0.00 H new ATOM 0 HB3 SER A 33 4.190 -0.483 9.889 1.00 0.00 H new ATOM 0 HG SER A 33 2.350 -0.490 11.280 1.00 0.00 H new ATOM 29 N CYS A 34 4.564 -0.614 6.234 1.00 0.00 N ATOM 30 CA CYS A 34 5.789 -0.706 5.471 1.00 0.00 C ATOM 31 C CYS A 34 6.062 0.569 4.656 1.00 0.00 C ATOM 32 O CYS A 34 6.997 0.623 3.862 1.00 0.00 O ATOM 33 CB CYS A 34 5.647 -1.909 4.498 1.00 0.00 C ATOM 34 SG CYS A 34 4.005 -1.985 3.731 1.00 0.00 S ATOM 0 H CYS A 34 3.768 -0.976 5.709 1.00 0.00 H new ATOM 0 HA CYS A 34 6.623 -0.836 6.160 1.00 0.00 H new ATOM 0 HB2 CYS A 34 6.406 -1.835 3.719 1.00 0.00 H new ATOM 0 HB3 CYS A 34 5.836 -2.836 5.040 1.00 0.00 H new ATOM 38 N CYS A 35 5.189 1.553 4.850 1.00 0.00 N ATOM 39 CA CYS A 35 4.963 2.712 3.990 1.00 0.00 C ATOM 40 C CYS A 35 4.429 3.930 4.759 1.00 0.00 C ATOM 41 O CYS A 35 4.395 3.941 5.984 1.00 0.00 O ATOM 42 CB CYS A 35 3.835 2.222 3.066 1.00 0.00 C ATOM 43 SG CYS A 35 4.395 1.432 1.548 1.00 0.00 S ATOM 0 H CYS A 35 4.579 1.563 5.667 1.00 0.00 H new ATOM 0 HA CYS A 35 5.885 3.030 3.503 1.00 0.00 H new ATOM 0 HB2 CYS A 35 3.212 1.518 3.618 1.00 0.00 H new ATOM 0 HB3 CYS A 35 3.203 3.071 2.806 1.00 0.00 H new ATOM 47 N SER A 36 3.944 4.921 3.999 1.00 0.00 N ATOM 48 CA SER A 36 3.114 6.026 4.493 1.00 0.00 C ATOM 49 C SER A 36 1.785 5.956 3.728 1.00 0.00 C ATOM 50 O SER A 36 0.708 5.982 4.318 1.00 0.00 O ATOM 51 CB SER A 36 3.794 7.378 4.290 1.00 0.00 C ATOM 52 OG SER A 36 3.108 8.387 5.007 1.00 0.00 O ATOM 0 H SER A 36 4.123 4.977 2.996 1.00 0.00 H new ATOM 0 HA SER A 36 2.953 5.930 5.567 1.00 0.00 H new ATOM 0 HB2 SER A 36 4.830 7.325 4.625 1.00 0.00 H new ATOM 0 HB3 SER A 36 3.814 7.627 3.229 1.00 0.00 H new ATOM 0 HG SER A 36 3.028 9.188 4.448 1.00 0.00 H new ATOM 57 N CYS A 37 1.869 5.744 2.402 1.00 0.00 N ATOM 58 CA CYS A 37 0.750 5.415 1.529 1.00 0.00 C ATOM 59 C CYS A 37 -0.117 4.216 1.967 1.00 0.00 C ATOM 60 O CYS A 37 -1.201 4.042 1.409 1.00 0.00 O ATOM 61 CB CYS A 37 1.194 5.266 0.047 1.00 0.00 C ATOM 62 SG CYS A 37 2.811 4.568 -0.361 1.00 0.00 S ATOM 0 H CYS A 37 2.755 5.802 1.900 1.00 0.00 H new ATOM 0 HA CYS A 37 0.093 6.279 1.623 1.00 0.00 H new ATOM 0 HB2 CYS A 37 0.444 4.654 -0.454 1.00 0.00 H new ATOM 0 HB3 CYS A 37 1.149 6.257 -0.404 1.00 0.00 H new ATOM 66 N CYS A 38 0.343 3.381 2.908 1.00 0.00 N ATOM 67 CA CYS A 38 -0.256 2.078 3.192 1.00 0.00 C ATOM 68 C CYS A 38 -0.139 1.632 4.662 1.00 0.00 C ATOM 69 O CYS A 38 0.890 1.890 5.285 1.00 0.00 O ATOM 70 CB CYS A 38 0.521 1.066 2.364 1.00 0.00 C ATOM 71 SG CYS A 38 0.524 1.368 0.600 1.00 0.00 S ATOM 0 H CYS A 38 1.148 3.596 3.496 1.00 0.00 H new ATOM 0 HA CYS A 38 -1.319 2.146 2.962 1.00 0.00 H new ATOM 0 HB2 CYS A 38 1.553 1.048 2.715 1.00 0.00 H new ATOM 0 HB3 CYS A 38 0.105 0.075 2.546 1.00 0.00 H new ATOM 75 N PRO A 39 -1.128 0.893 5.201 1.00 0.00 N ATOM 76 CA PRO A 39 -1.153 0.495 6.602 1.00 0.00 C ATOM 77 C PRO A 39 -0.435 -0.811 6.968 1.00 0.00 C ATOM 78 O PRO A 39 0.001 -1.616 6.140 1.00 0.00 O ATOM 79 CB PRO A 39 -2.638 0.300 6.914 1.00 0.00 C ATOM 80 CG PRO A 39 -3.241 -0.157 5.597 1.00 0.00 C ATOM 81 CD PRO A 39 -2.433 0.654 4.600 1.00 0.00 C ATOM 0 HA PRO A 39 -0.624 1.263 7.167 1.00 0.00 H new ATOM 0 HB2 PRO A 39 -2.786 -0.443 7.698 1.00 0.00 H new ATOM 0 HB3 PRO A 39 -3.096 1.226 7.261 1.00 0.00 H new ATOM 0 HG2 PRO A 39 -3.126 -1.230 5.443 1.00 0.00 H new ATOM 0 HG3 PRO A 39 -4.307 0.061 5.536 1.00 0.00 H new ATOM 0 HD2 PRO A 39 -2.331 0.115 3.658 1.00 0.00 H new ATOM 0 HD3 PRO A 39 -2.932 1.597 4.375 1.00 0.00 H new ATOM 86 N ALA A 40 -0.449 -1.041 8.285 1.00 0.00 N ATOM 87 CA ALA A 40 -0.094 -2.243 9.036 1.00 0.00 C ATOM 88 C ALA A 40 -0.562 -3.580 8.450 1.00 0.00 C ATOM 89 O ALA A 40 0.052 -4.600 8.760 1.00 0.00 O ATOM 90 CB ALA A 40 -0.619 -2.055 10.450 1.00 0.00 C ATOM 0 H ALA A 40 -0.744 -0.300 8.921 1.00 0.00 H new ATOM 0 HA ALA A 40 0.991 -2.333 8.995 1.00 0.00 H new ATOM 0 HB1 ALA A 40 -0.375 -2.933 11.048 1.00 0.00 H new ATOM 0 HB2 ALA A 40 -0.158 -1.173 10.895 1.00 0.00 H new ATOM 0 HB3 ALA A 40 -1.701 -1.924 10.422 1.00 0.00 H new ATOM 96 N GLU A 41 -1.609 -3.607 7.613 1.00 0.00 N ATOM 97 CA GLU A 41 -1.997 -4.826 6.916 1.00 0.00 C ATOM 98 C GLU A 41 -2.435 -4.569 5.468 1.00 0.00 C ATOM 99 O GLU A 41 -3.410 -5.133 4.976 1.00 0.00 O ATOM 100 CB GLU A 41 -3.020 -5.605 7.761 1.00 0.00 C ATOM 101 CG GLU A 41 -3.008 -7.105 7.419 1.00 0.00 C ATOM 102 CD GLU A 41 -1.662 -7.747 7.715 1.00 0.00 C ATOM 103 OE1 GLU A 41 -1.298 -7.833 8.909 1.00 0.00 O ATOM 104 OE2 GLU A 41 -0.883 -7.972 6.762 1.00 0.00 O ATOM 0 H GLU A 41 -2.196 -2.798 7.408 1.00 0.00 H new ATOM 0 HA GLU A 41 -1.120 -5.464 6.808 1.00 0.00 H new ATOM 0 HB2 GLU A 41 -2.797 -5.470 8.819 1.00 0.00 H new ATOM 0 HB3 GLU A 41 -4.018 -5.200 7.591 1.00 0.00 H new ATOM 0 HG2 GLU A 41 -3.785 -7.613 7.990 1.00 0.00 H new ATOM 0 HG3 GLU A 41 -3.249 -7.238 6.364 1.00 0.00 H new ATOM 109 N CYS A 42 -1.693 -3.713 4.755 1.00 0.00 N ATOM 110 CA CYS A 42 -1.838 -3.545 3.317 1.00 0.00 C ATOM 111 C CYS A 42 -1.611 -4.818 2.488 1.00 0.00 C ATOM 112 O CYS A 42 -0.578 -4.970 1.843 1.00 0.00 O ATOM 113 CB CYS A 42 -0.898 -2.434 2.856 1.00 0.00 C ATOM 114 SG CYS A 42 -1.240 -2.188 1.089 1.00 0.00 S ATOM 0 H CYS A 42 -0.974 -3.118 5.168 1.00 0.00 H new ATOM 0 HA CYS A 42 -2.881 -3.283 3.140 1.00 0.00 H new ATOM 0 HB2 CYS A 42 -1.073 -1.517 3.418 1.00 0.00 H new ATOM 0 HB3 CYS A 42 0.143 -2.713 3.017 1.00 0.00 H new ATOM 118 N GLU A 43 -2.615 -5.681 2.425 1.00 0.00 N ATOM 119 CA GLU A 43 -2.801 -6.818 1.524 1.00 0.00 C ATOM 120 C GLU A 43 -1.837 -6.910 0.328 1.00 0.00 C ATOM 121 O GLU A 43 -1.234 -7.947 0.058 1.00 0.00 O ATOM 122 CB GLU A 43 -4.234 -6.755 0.946 1.00 0.00 C ATOM 123 CG GLU A 43 -5.319 -5.953 1.690 1.00 0.00 C ATOM 124 CD GLU A 43 -6.374 -5.418 0.721 1.00 0.00 C ATOM 125 OE1 GLU A 43 -7.184 -6.234 0.242 1.00 0.00 O ATOM 126 OE2 GLU A 43 -6.300 -4.205 0.407 1.00 0.00 O ATOM 0 H GLU A 43 -3.402 -5.596 3.068 1.00 0.00 H new ATOM 0 HA GLU A 43 -2.601 -7.694 2.142 1.00 0.00 H new ATOM 0 HB2 GLU A 43 -4.161 -6.348 -0.063 1.00 0.00 H new ATOM 0 HB3 GLU A 43 -4.593 -7.780 0.851 1.00 0.00 H new ATOM 0 HG2 GLU A 43 -5.796 -6.588 2.437 1.00 0.00 H new ATOM 0 HG3 GLU A 43 -4.858 -5.122 2.225 1.00 0.00 H new ATOM 131 N LYS A 44 -1.772 -5.831 -0.455 1.00 0.00 N ATOM 132 CA LYS A 44 -1.055 -5.765 -1.709 1.00 0.00 C ATOM 133 C LYS A 44 0.447 -5.796 -1.452 1.00 0.00 C ATOM 134 O LYS A 44 1.202 -6.488 -2.132 1.00 0.00 O ATOM 135 CB LYS A 44 -1.486 -4.477 -2.391 1.00 0.00 C ATOM 136 CG LYS A 44 -2.977 -4.586 -2.725 1.00 0.00 C ATOM 137 CD LYS A 44 -3.890 -3.732 -1.840 1.00 0.00 C ATOM 138 CE LYS A 44 -5.305 -3.679 -2.431 1.00 0.00 C ATOM 139 NZ LYS A 44 -6.127 -2.684 -1.716 1.00 0.00 N ATOM 0 H LYS A 44 -2.236 -4.955 -0.216 1.00 0.00 H new ATOM 0 HA LYS A 44 -1.280 -6.618 -2.350 1.00 0.00 H new ATOM 0 HB2 LYS A 44 -1.304 -3.623 -1.739 1.00 0.00 H new ATOM 0 HB3 LYS A 44 -0.904 -4.315 -3.298 1.00 0.00 H new ATOM 0 HG2 LYS A 44 -3.126 -4.296 -3.765 1.00 0.00 H new ATOM 0 HG3 LYS A 44 -3.281 -5.629 -2.638 1.00 0.00 H new ATOM 0 HD2 LYS A 44 -3.924 -4.148 -0.833 1.00 0.00 H new ATOM 0 HD3 LYS A 44 -3.486 -2.723 -1.755 1.00 0.00 H new ATOM 0 HE2 LYS A 44 -5.254 -3.424 -3.490 1.00 0.00 H new ATOM 0 HE3 LYS A 44 -5.771 -4.662 -2.362 1.00 0.00 H new ATOM 0 HZ1 LYS A 44 -6.936 -2.412 -2.309 1.00 0.00 H new ATOM 0 HZ2 LYS A 44 -6.473 -3.095 -0.826 1.00 0.00 H new ATOM 0 HZ3 LYS A 44 -5.551 -1.843 -1.508 1.00 0.00 H new ATOM 149 N CYS A 45 0.841 -5.044 -0.427 1.00 0.00 N ATOM 150 CA CYS A 45 2.185 -4.943 0.084 1.00 0.00 C ATOM 151 C CYS A 45 2.535 -6.128 0.982 1.00 0.00 C ATOM 152 O CYS A 45 3.633 -6.646 0.866 1.00 0.00 O ATOM 153 CB CYS A 45 2.278 -3.657 0.893 1.00 0.00 C ATOM 154 SG CYS A 45 2.684 -2.188 -0.081 1.00 0.00 S ATOM 0 H CYS A 45 0.185 -4.460 0.091 1.00 0.00 H new ATOM 0 HA CYS A 45 2.886 -4.942 -0.751 1.00 0.00 H new ATOM 0 HB2 CYS A 45 1.327 -3.491 1.399 1.00 0.00 H new ATOM 0 HB3 CYS A 45 3.033 -3.784 1.668 1.00 0.00 H new ATOM 158 N ALA A 46 1.635 -6.575 1.857 1.00 0.00 N ATOM 159 CA ALA A 46 1.840 -7.703 2.769 1.00 0.00 C ATOM 160 C ALA A 46 2.565 -8.891 2.113 1.00 0.00 C ATOM 161 O ALA A 46 3.303 -9.620 2.771 1.00 0.00 O ATOM 162 CB ALA A 46 0.490 -8.121 3.358 1.00 0.00 C ATOM 0 H ALA A 46 0.713 -6.149 1.955 1.00 0.00 H new ATOM 0 HA ALA A 46 2.503 -7.372 3.569 1.00 0.00 H new ATOM 0 HB1 ALA A 46 0.634 -8.960 4.038 1.00 0.00 H new ATOM 0 HB2 ALA A 46 0.056 -7.283 3.903 1.00 0.00 H new ATOM 0 HB3 ALA A 46 -0.182 -8.418 2.553 1.00 0.00 H new ATOM 168 N LYS A 47 2.351 -9.057 0.807 1.00 0.00 N ATOM 169 CA LYS A 47 3.094 -9.954 -0.059 1.00 0.00 C ATOM 170 C LYS A 47 4.589 -9.588 -0.201 1.00 0.00 C ATOM 171 O LYS A 47 5.432 -10.418 0.131 1.00 0.00 O ATOM 172 CB LYS A 47 2.392 -9.977 -1.417 1.00 0.00 C ATOM 173 CG LYS A 47 0.958 -10.483 -1.234 1.00 0.00 C ATOM 174 CD LYS A 47 0.244 -10.715 -2.571 1.00 0.00 C ATOM 175 CE LYS A 47 -0.018 -9.379 -3.277 1.00 0.00 C ATOM 176 NZ LYS A 47 -0.805 -9.563 -4.513 1.00 0.00 N ATOM 0 H LYS A 47 1.623 -8.545 0.309 1.00 0.00 H new ATOM 0 HA LYS A 47 3.099 -10.946 0.394 1.00 0.00 H new ATOM 0 HB2 LYS A 47 2.385 -8.978 -1.853 1.00 0.00 H new ATOM 0 HB3 LYS A 47 2.933 -10.623 -2.109 1.00 0.00 H new ATOM 0 HG2 LYS A 47 0.974 -11.414 -0.668 1.00 0.00 H new ATOM 0 HG3 LYS A 47 0.393 -9.761 -0.644 1.00 0.00 H new ATOM 0 HD2 LYS A 47 0.852 -11.357 -3.208 1.00 0.00 H new ATOM 0 HD3 LYS A 47 -0.699 -11.235 -2.401 1.00 0.00 H new ATOM 0 HE2 LYS A 47 -0.550 -8.708 -2.602 1.00 0.00 H new ATOM 0 HE3 LYS A 47 0.932 -8.901 -3.517 1.00 0.00 H new ATOM 0 HZ1 LYS A 47 -0.963 -8.640 -4.964 1.00 0.00 H new ATOM 0 HZ2 LYS A 47 -0.285 -10.183 -5.166 1.00 0.00 H new ATOM 0 HZ3 LYS A 47 -1.721 -9.996 -4.280 1.00 0.00 H new ATOM 186 N ASP A 48 4.907 -8.387 -0.718 1.00 0.00 N ATOM 187 CA ASP A 48 6.279 -7.896 -0.943 1.00 0.00 C ATOM 188 C ASP A 48 6.364 -6.393 -1.287 1.00 0.00 C ATOM 189 O ASP A 48 7.024 -5.953 -2.226 1.00 0.00 O ATOM 190 CB ASP A 48 6.989 -8.758 -1.985 1.00 0.00 C ATOM 191 CG ASP A 48 8.477 -8.460 -2.028 1.00 0.00 C ATOM 192 OD1 ASP A 48 9.106 -8.420 -0.946 1.00 0.00 O ATOM 193 OD2 ASP A 48 9.004 -8.125 -3.112 1.00 0.00 O ATOM 0 H ASP A 48 4.196 -7.712 -0.999 1.00 0.00 H new ATOM 0 HA ASP A 48 6.799 -7.992 0.010 1.00 0.00 H new ATOM 0 HB2 ASP A 48 6.834 -9.812 -1.755 1.00 0.00 H new ATOM 0 HB3 ASP A 48 6.552 -8.579 -2.967 1.00 0.00 H new ATOM 197 N CYS A 49 5.680 -5.606 -0.472 1.00 0.00 N ATOM 198 CA CYS A 49 5.640 -4.132 -0.446 1.00 0.00 C ATOM 199 C CYS A 49 5.605 -3.447 -1.854 1.00 0.00 C ATOM 200 O CYS A 49 6.331 -2.492 -2.113 1.00 0.00 O ATOM 201 CB CYS A 49 6.676 -3.592 0.586 1.00 0.00 C ATOM 202 SG CYS A 49 6.614 -1.789 0.705 1.00 0.00 S ATOM 0 H CYS A 49 5.085 -6.005 0.254 1.00 0.00 H new ATOM 0 HA CYS A 49 4.664 -3.818 -0.075 1.00 0.00 H new ATOM 0 HB2 CYS A 49 6.478 -4.029 1.565 1.00 0.00 H new ATOM 0 HB3 CYS A 49 7.679 -3.904 0.294 1.00 0.00 H new ATOM 206 N VAL A 50 4.700 -3.863 -2.759 1.00 0.00 N ATOM 207 CA VAL A 50 4.464 -3.346 -4.139 1.00 0.00 C ATOM 208 C VAL A 50 5.229 -2.089 -4.607 1.00 0.00 C ATOM 209 O VAL A 50 5.792 -2.061 -5.700 1.00 0.00 O ATOM 210 CB VAL A 50 2.980 -2.973 -4.383 1.00 0.00 C ATOM 211 CG1 VAL A 50 1.872 -4.002 -4.604 1.00 0.00 C ATOM 212 CG2 VAL A 50 2.480 -2.114 -3.241 1.00 0.00 C ATOM 0 H VAL A 50 4.061 -4.627 -2.538 1.00 0.00 H new ATOM 0 HA VAL A 50 4.832 -4.204 -4.701 1.00 0.00 H new ATOM 0 HB VAL A 50 3.105 -2.527 -5.370 1.00 0.00 H new ATOM 0 HG11 VAL A 50 0.922 -3.488 -4.752 1.00 0.00 H new ATOM 0 HG12 VAL A 50 2.102 -4.601 -5.486 1.00 0.00 H new ATOM 0 HG13 VAL A 50 1.800 -4.653 -3.732 1.00 0.00 H new ATOM 0 HG21 VAL A 50 1.436 -1.852 -3.413 1.00 0.00 H new ATOM 0 HG22 VAL A 50 2.566 -2.667 -2.305 1.00 0.00 H new ATOM 0 HG23 VAL A 50 3.077 -1.204 -3.181 1.00 0.00 H new ATOM 222 N CYS A 51 5.121 -1.009 -3.830 1.00 0.00 N ATOM 223 CA CYS A 51 5.534 0.348 -4.136 1.00 0.00 C ATOM 224 C CYS A 51 7.059 0.421 -4.261 1.00 0.00 C ATOM 225 O CYS A 51 7.557 1.367 -4.868 1.00 0.00 O ATOM 226 CB CYS A 51 5.021 1.313 -3.040 1.00 0.00 C ATOM 227 SG CYS A 51 3.338 0.993 -2.355 1.00 0.00 S ATOM 0 H CYS A 51 4.709 -1.074 -2.899 1.00 0.00 H new ATOM 0 HA CYS A 51 5.102 0.649 -5.090 1.00 0.00 H new ATOM 0 HB2 CYS A 51 5.731 1.294 -2.213 1.00 0.00 H new ATOM 0 HB3 CYS A 51 5.033 2.324 -3.447 1.00 0.00 H new ATOM 231 N LYS A 52 7.781 -0.553 -3.677 1.00 0.00 N ATOM 232 CA LYS A 52 9.241 -0.541 -3.522 1.00 0.00 C ATOM 233 C LYS A 52 9.985 0.287 -4.554 1.00 0.00 C ATOM 234 O LYS A 52 10.708 1.222 -4.211 1.00 0.00 O ATOM 235 CB LYS A 52 9.840 -1.960 -3.544 1.00 0.00 C ATOM 236 CG LYS A 52 9.567 -2.869 -2.341 1.00 0.00 C ATOM 237 CD LYS A 52 10.328 -4.182 -2.586 1.00 0.00 C ATOM 238 CE LYS A 52 10.158 -5.167 -1.428 1.00 0.00 C ATOM 239 NZ LYS A 52 10.586 -6.525 -1.822 1.00 0.00 N ATOM 0 H LYS A 52 7.349 -1.392 -3.290 1.00 0.00 H new ATOM 0 HA LYS A 52 9.382 -0.073 -2.548 1.00 0.00 H new ATOM 0 HB2 LYS A 52 9.471 -2.466 -4.436 1.00 0.00 H new ATOM 0 HB3 LYS A 52 10.920 -1.866 -3.655 1.00 0.00 H new ATOM 0 HG2 LYS A 52 9.901 -2.397 -1.417 1.00 0.00 H new ATOM 0 HG3 LYS A 52 8.499 -3.057 -2.235 1.00 0.00 H new ATOM 0 HD2 LYS A 52 9.971 -4.641 -3.508 1.00 0.00 H new ATOM 0 HD3 LYS A 52 11.387 -3.966 -2.726 1.00 0.00 H new ATOM 0 HE2 LYS A 52 10.743 -4.832 -0.572 1.00 0.00 H new ATOM 0 HE3 LYS A 52 9.115 -5.187 -1.113 1.00 0.00 H new ATOM 0 HZ1 LYS A 52 10.321 -7.202 -1.078 1.00 0.00 H new ATOM 0 HZ2 LYS A 52 10.121 -6.791 -2.713 1.00 0.00 H new ATOM 0 HZ3 LYS A 52 11.618 -6.540 -1.952 1.00 0.00 H new ATOM 249 N GLY A 53 9.852 -0.114 -5.817 1.00 0.00 N ATOM 250 CA GLY A 53 10.695 0.439 -6.853 1.00 0.00 C ATOM 251 C GLY A 53 10.140 1.701 -7.525 1.00 0.00 C ATOM 252 O GLY A 53 10.571 2.031 -8.627 1.00 0.00 O ATOM 0 H GLY A 53 9.177 -0.809 -6.136 1.00 0.00 H new ATOM 0 HA2 GLY A 53 11.670 0.671 -6.424 1.00 0.00 H new ATOM 0 HA3 GLY A 53 10.856 -0.322 -7.617 1.00 0.00 H new ATOM 256 N GLY A 54 9.213 2.425 -6.885 1.00 0.00 N ATOM 257 CA GLY A 54 8.735 3.723 -7.364 1.00 0.00 C ATOM 258 C GLY A 54 9.880 4.679 -7.751 1.00 0.00 C ATOM 259 O GLY A 54 9.852 5.320 -8.801 1.00 0.00 O ATOM 0 H GLY A 54 8.773 2.123 -6.016 1.00 0.00 H new ATOM 0 HA2 GLY A 54 8.089 3.570 -8.228 1.00 0.00 H new ATOM 0 HA3 GLY A 54 8.126 4.189 -6.589 1.00 0.00 H new ATOM 263 N GLU A 55 10.870 4.796 -6.865 1.00 0.00 N ATOM 264 CA GLU A 55 12.184 5.413 -7.085 1.00 0.00 C ATOM 265 C GLU A 55 12.139 6.916 -7.396 1.00 0.00 C ATOM 266 O GLU A 55 12.431 7.748 -6.541 1.00 0.00 O ATOM 267 CB GLU A 55 12.926 4.611 -8.166 1.00 0.00 C ATOM 268 CG GLU A 55 14.390 5.055 -8.316 1.00 0.00 C ATOM 269 CD GLU A 55 15.123 4.259 -9.389 1.00 0.00 C ATOM 270 OE1 GLU A 55 14.993 4.654 -10.567 1.00 0.00 O ATOM 271 OE2 GLU A 55 15.795 3.278 -9.008 1.00 0.00 O ATOM 0 H GLU A 55 10.772 4.441 -5.914 1.00 0.00 H new ATOM 0 HA GLU A 55 12.733 5.367 -6.145 1.00 0.00 H new ATOM 0 HB2 GLU A 55 12.894 3.551 -7.916 1.00 0.00 H new ATOM 0 HB3 GLU A 55 12.413 4.729 -9.120 1.00 0.00 H new ATOM 0 HG2 GLU A 55 14.423 6.115 -8.566 1.00 0.00 H new ATOM 0 HG3 GLU A 55 14.904 4.936 -7.362 1.00 0.00 H new ATOM 276 N ALA A 56 11.742 7.258 -8.622 1.00 0.00 N ATOM 277 CA ALA A 56 11.428 8.625 -9.027 1.00 0.00 C ATOM 278 C ALA A 56 10.066 9.070 -8.469 1.00 0.00 C ATOM 279 O ALA A 56 9.705 10.240 -8.563 1.00 0.00 O ATOM 280 CB ALA A 56 11.451 8.704 -10.556 1.00 0.00 C ATOM 0 H ALA A 56 11.628 6.579 -9.374 1.00 0.00 H new ATOM 0 HA ALA A 56 12.176 9.304 -8.618 1.00 0.00 H new ATOM 0 HB1 ALA A 56 11.218 9.721 -10.871 1.00 0.00 H new ATOM 0 HB2 ALA A 56 12.441 8.429 -10.920 1.00 0.00 H new ATOM 0 HB3 ALA A 56 10.710 8.018 -10.967 1.00 0.00 H new ATOM 286 N ALA A 57 9.305 8.117 -7.915 1.00 0.00 N ATOM 287 CA ALA A 57 8.015 8.327 -7.288 1.00 0.00 C ATOM 288 C ALA A 57 8.154 8.840 -5.838 1.00 0.00 C ATOM 289 O ALA A 57 8.952 9.727 -5.548 1.00 0.00 O ATOM 290 CB ALA A 57 7.288 6.979 -7.374 1.00 0.00 C ATOM 0 H ALA A 57 9.594 7.139 -7.896 1.00 0.00 H new ATOM 0 HA ALA A 57 7.445 9.106 -7.795 1.00 0.00 H new ATOM 0 HB1 ALA A 57 6.303 7.067 -6.917 1.00 0.00 H new ATOM 0 HB2 ALA A 57 7.178 6.691 -8.419 1.00 0.00 H new ATOM 0 HB3 ALA A 57 7.866 6.220 -6.847 1.00 0.00 H new ATOM 296 N GLU A 58 7.358 8.267 -4.933 1.00 0.00 N ATOM 297 CA GLU A 58 7.171 8.655 -3.542 1.00 0.00 C ATOM 298 C GLU A 58 6.318 7.592 -2.846 1.00 0.00 C ATOM 299 O GLU A 58 5.453 6.983 -3.479 1.00 0.00 O ATOM 300 CB GLU A 58 6.494 10.025 -3.505 1.00 0.00 C ATOM 301 CG GLU A 58 6.067 10.398 -2.079 1.00 0.00 C ATOM 302 CD GLU A 58 5.528 11.805 -1.913 1.00 0.00 C ATOM 303 OE1 GLU A 58 5.425 12.534 -2.923 1.00 0.00 O ATOM 304 OE2 GLU A 58 5.193 12.098 -0.747 1.00 0.00 O ATOM 0 H GLU A 58 6.786 7.459 -5.177 1.00 0.00 H new ATOM 0 HA GLU A 58 8.126 8.726 -3.021 1.00 0.00 H new ATOM 0 HB2 GLU A 58 7.177 10.781 -3.892 1.00 0.00 H new ATOM 0 HB3 GLU A 58 5.622 10.020 -4.158 1.00 0.00 H new ATOM 0 HG2 GLU A 58 5.304 9.693 -1.749 1.00 0.00 H new ATOM 0 HG3 GLU A 58 6.924 10.274 -1.416 1.00 0.00 H new ATOM 309 N ALA A 59 6.575 7.370 -1.556 1.00 0.00 N ATOM 310 CA ALA A 59 5.731 6.563 -0.674 1.00 0.00 C ATOM 311 C ALA A 59 5.095 7.371 0.474 1.00 0.00 C ATOM 312 O ALA A 59 4.204 6.863 1.158 1.00 0.00 O ATOM 313 CB ALA A 59 6.561 5.396 -0.133 1.00 0.00 C ATOM 0 H ALA A 59 7.394 7.755 -1.085 1.00 0.00 H new ATOM 0 HA ALA A 59 4.892 6.191 -1.262 1.00 0.00 H new ATOM 0 HB1 ALA A 59 5.944 4.786 0.526 1.00 0.00 H new ATOM 0 HB2 ALA A 59 6.917 4.787 -0.964 1.00 0.00 H new ATOM 0 HB3 ALA A 59 7.414 5.784 0.424 1.00 0.00 H new ATOM 319 N GLU A 60 5.550 8.610 0.675 1.00 0.00 N ATOM 320 CA GLU A 60 5.305 9.492 1.803 1.00 0.00 C ATOM 321 C GLU A 60 3.901 10.114 1.849 1.00 0.00 C ATOM 322 O GLU A 60 3.281 10.153 2.913 1.00 0.00 O ATOM 323 CB GLU A 60 6.460 10.505 1.864 1.00 0.00 C ATOM 324 CG GLU A 60 7.813 9.868 2.266 1.00 0.00 C ATOM 325 CD GLU A 60 8.351 8.750 1.365 1.00 0.00 C ATOM 326 OE1 GLU A 60 8.124 8.815 0.133 1.00 0.00 O ATOM 327 OE2 GLU A 60 8.958 7.821 1.934 1.00 0.00 O ATOM 0 H GLU A 60 6.154 9.056 -0.015 1.00 0.00 H new ATOM 0 HA GLU A 60 5.297 8.901 2.719 1.00 0.00 H new ATOM 0 HB2 GLU A 60 6.567 10.983 0.890 1.00 0.00 H new ATOM 0 HB3 GLU A 60 6.209 11.289 2.578 1.00 0.00 H new ATOM 0 HG2 GLU A 60 8.561 10.660 2.307 1.00 0.00 H new ATOM 0 HG3 GLU A 60 7.714 9.471 3.276 1.00 0.00 H new ATOM 332 N ALA A 61 3.397 10.568 0.705 1.00 0.00 N ATOM 333 CA ALA A 61 2.140 11.299 0.511 1.00 0.00 C ATOM 334 C ALA A 61 0.835 10.554 0.813 1.00 0.00 C ATOM 335 O ALA A 61 -0.103 10.632 0.026 1.00 0.00 O ATOM 336 CB ALA A 61 2.062 11.810 -0.933 1.00 0.00 C ATOM 0 H ALA A 61 3.889 10.426 -0.177 1.00 0.00 H new ATOM 0 HA ALA A 61 2.195 12.092 1.257 1.00 0.00 H new ATOM 0 HB1 ALA A 61 1.128 12.353 -1.077 1.00 0.00 H new ATOM 0 HB2 ALA A 61 2.903 12.476 -1.129 1.00 0.00 H new ATOM 0 HB3 ALA A 61 2.100 10.965 -1.621 1.00 0.00 H new ATOM 342 N GLU A 62 0.727 9.875 1.954 1.00 0.00 N ATOM 343 CA GLU A 62 -0.519 9.400 2.549 1.00 0.00 C ATOM 344 C GLU A 62 -1.308 8.340 1.762 1.00 0.00 C ATOM 345 O GLU A 62 -2.205 7.712 2.319 1.00 0.00 O ATOM 346 CB GLU A 62 -1.436 10.605 2.827 1.00 0.00 C ATOM 347 CG GLU A 62 -0.819 11.998 2.958 1.00 0.00 C ATOM 348 CD GLU A 62 -1.891 13.062 3.142 1.00 0.00 C ATOM 349 OE1 GLU A 62 -2.777 13.100 2.255 1.00 0.00 O ATOM 350 OE2 GLU A 62 -1.825 13.798 4.145 1.00 0.00 O ATOM 0 H GLU A 62 1.544 9.630 2.514 1.00 0.00 H new ATOM 0 HA GLU A 62 -0.205 8.885 3.457 1.00 0.00 H new ATOM 0 HB2 GLU A 62 -2.174 10.647 2.026 1.00 0.00 H new ATOM 0 HB3 GLU A 62 -1.978 10.398 3.750 1.00 0.00 H new ATOM 0 HG2 GLU A 62 -0.135 12.017 3.807 1.00 0.00 H new ATOM 0 HG3 GLU A 62 -0.230 12.222 2.069 1.00 0.00 H new ATOM 355 N LYS A 63 -1.028 8.167 0.467 1.00 0.00 N ATOM 356 CA LYS A 63 -1.839 7.388 -0.452 1.00 0.00 C ATOM 357 C LYS A 63 -1.053 7.183 -1.754 1.00 0.00 C ATOM 358 O LYS A 63 -0.312 8.076 -2.161 1.00 0.00 O ATOM 359 CB LYS A 63 -3.156 8.152 -0.697 1.00 0.00 C ATOM 360 CG LYS A 63 -2.908 9.642 -1.009 1.00 0.00 C ATOM 361 CD LYS A 63 -4.215 10.403 -1.270 1.00 0.00 C ATOM 362 CE LYS A 63 -4.860 10.937 0.021 1.00 0.00 C ATOM 363 NZ LYS A 63 -4.265 12.219 0.471 1.00 0.00 N ATOM 0 H LYS A 63 -0.207 8.579 0.024 1.00 0.00 H new ATOM 0 HA LYS A 63 -2.076 6.406 -0.043 1.00 0.00 H new ATOM 0 HB2 LYS A 63 -3.693 7.692 -1.526 1.00 0.00 H new ATOM 0 HB3 LYS A 63 -3.794 8.067 0.183 1.00 0.00 H new ATOM 0 HG2 LYS A 63 -2.381 10.104 -0.174 1.00 0.00 H new ATOM 0 HG3 LYS A 63 -2.260 9.726 -1.881 1.00 0.00 H new ATOM 0 HD2 LYS A 63 -4.017 11.237 -1.944 1.00 0.00 H new ATOM 0 HD3 LYS A 63 -4.919 9.744 -1.777 1.00 0.00 H new ATOM 0 HE2 LYS A 63 -5.929 11.075 -0.142 1.00 0.00 H new ATOM 0 HE3 LYS A 63 -4.751 10.194 0.811 1.00 0.00 H new ATOM 0 HZ1 LYS A 63 -3.634 12.044 1.279 1.00 0.00 H new ATOM 0 HZ2 LYS A 63 -3.721 12.642 -0.308 1.00 0.00 H new ATOM 0 HZ3 LYS A 63 -5.022 12.871 0.758 1.00 0.00 H new ATOM 373 N CYS A 64 -1.166 6.007 -2.380 1.00 0.00 N ATOM 374 CA CYS A 64 -0.468 5.680 -3.626 1.00 0.00 C ATOM 375 C CYS A 64 -1.471 5.313 -4.732 1.00 0.00 C ATOM 376 O CYS A 64 -2.655 5.640 -4.643 1.00 0.00 O ATOM 377 CB CYS A 64 0.573 4.595 -3.319 1.00 0.00 C ATOM 378 SG CYS A 64 -0.216 3.017 -2.995 1.00 0.00 S ATOM 0 H CYS A 64 -1.751 5.248 -2.031 1.00 0.00 H new ATOM 0 HA CYS A 64 0.069 6.542 -4.021 1.00 0.00 H new ATOM 0 HB2 CYS A 64 1.259 4.496 -4.160 1.00 0.00 H new ATOM 0 HB3 CYS A 64 1.168 4.892 -2.455 1.00 0.00 H new ATOM 382 N SER A 65 -1.037 4.639 -5.798 1.00 0.00 N ATOM 383 CA SER A 65 -1.937 4.289 -6.898 1.00 0.00 C ATOM 384 C SER A 65 -1.589 2.949 -7.541 1.00 0.00 C ATOM 385 O SER A 65 -1.601 2.802 -8.760 1.00 0.00 O ATOM 386 CB SER A 65 -2.057 5.448 -7.894 1.00 0.00 C ATOM 387 OG SER A 65 -2.637 6.573 -7.254 1.00 0.00 O ATOM 0 H SER A 65 -0.074 4.326 -5.923 1.00 0.00 H new ATOM 0 HA SER A 65 -2.933 4.136 -6.482 1.00 0.00 H new ATOM 0 HB2 SER A 65 -1.073 5.707 -8.284 1.00 0.00 H new ATOM 0 HB3 SER A 65 -2.668 5.147 -8.745 1.00 0.00 H new ATOM 0 HG SER A 65 -2.849 6.347 -6.324 1.00 0.00 H new ATOM 392 N CYS A 66 -1.313 1.970 -6.674 1.00 0.00 N ATOM 393 CA CYS A 66 -1.258 0.552 -7.023 1.00 0.00 C ATOM 394 C CYS A 66 -2.241 -0.188 -6.122 1.00 0.00 C ATOM 395 O CYS A 66 -3.235 -0.757 -6.558 1.00 0.00 O ATOM 396 CB CYS A 66 0.164 -0.055 -7.002 1.00 0.00 C ATOM 397 SG CYS A 66 1.411 0.770 -5.964 1.00 0.00 S ATOM 0 H CYS A 66 -1.118 2.148 -5.689 1.00 0.00 H new ATOM 0 HA CYS A 66 -1.552 0.437 -8.066 1.00 0.00 H new ATOM 0 HB2 CYS A 66 0.083 -1.091 -6.673 1.00 0.00 H new ATOM 0 HB3 CYS A 66 0.537 -0.074 -8.026 1.00 0.00 H new ATOM 401 N CYS A 67 -1.999 -0.083 -4.822 1.00 0.00 N ATOM 402 CA CYS A 67 -2.706 -0.783 -3.755 1.00 0.00 C ATOM 403 C CYS A 67 -4.186 -0.423 -3.549 1.00 0.00 C ATOM 404 O CYS A 67 -4.712 -0.640 -2.455 1.00 0.00 O ATOM 405 CB CYS A 67 -1.943 -0.471 -2.477 1.00 0.00 C ATOM 406 SG CYS A 67 -0.240 -0.973 -2.608 1.00 0.00 S ATOM 0 H CYS A 67 -1.264 0.526 -4.463 1.00 0.00 H new ATOM 0 HA CYS A 67 -2.733 -1.836 -4.033 1.00 0.00 H new ATOM 0 HB2 CYS A 67 -1.995 0.598 -2.270 1.00 0.00 H new ATOM 0 HB3 CYS A 67 -2.412 -0.982 -1.636 1.00 0.00 H new ATOM 410 N GLN A 68 -4.876 0.104 -4.553 1.00 0.00 N ATOM 411 CA GLN A 68 -6.227 0.618 -4.379 1.00 0.00 C ATOM 412 C GLN A 68 -7.270 -0.501 -4.528 1.00 0.00 C ATOM 413 O GLN A 68 -7.436 -1.350 -3.643 1.00 0.00 O ATOM 414 CB GLN A 68 -6.462 1.786 -5.347 1.00 0.00 C ATOM 415 CG GLN A 68 -5.539 2.983 -5.039 1.00 0.00 C ATOM 416 CD GLN A 68 -5.878 4.219 -5.872 1.00 0.00 C ATOM 417 OE1 GLN A 68 -6.796 4.206 -6.682 1.00 0.00 O ATOM 418 NE2 GLN A 68 -5.150 5.312 -5.697 1.00 0.00 N ATOM 0 H GLN A 68 -4.517 0.186 -5.504 1.00 0.00 H new ATOM 0 HA GLN A 68 -6.342 1.001 -3.365 1.00 0.00 H new ATOM 0 HB2 GLN A 68 -6.291 1.450 -6.370 1.00 0.00 H new ATOM 0 HB3 GLN A 68 -7.503 2.105 -5.286 1.00 0.00 H new ATOM 0 HG2 GLN A 68 -5.614 3.232 -3.980 1.00 0.00 H new ATOM 0 HG3 GLN A 68 -4.504 2.696 -5.226 1.00 0.00 H new ATOM 0 HE21 GLN A 68 -4.387 5.314 -5.020 1.00 0.00 H new ATOM 0 HE22 GLN A 68 -5.352 6.152 -6.239 1.00 0.00 H new TER 425 GLN A 68 HETATM 426 CD CD A 69 4.343 -1.069 1.448 1.00 0.00 CD HETATM 427 CD CD A 70 2.763 2.083 -0.185 1.00 0.00 CD HETATM 428 CD CD A 71 0.495 -0.967 -0.227 1.00 0.00 CD HETATM 429 CD CD A 72 1.097 0.950 -3.488 1.00 0.00 CD