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 Single : A 32 LYS NZ :NH3+ -159:sc= 2.21 (180deg=0.913) USER MOD Single : A 33 SER OG : rot 180:sc= 0.684 USER MOD Single : A 36 SER OG : rot 180:sc= 0.898 USER MOD Single : A 44 LYS NZ :NH3+ 175:sc= 1.26 (180deg=1.18) USER MOD Single : A 47 LYS NZ :NH3+ -155:sc= 1.26 (180deg=0.924) USER MOD Single : A 52 LYS NZ :NH3+ -148:sc= -0.402 (180deg=-2!) USER MOD Single : A 63 LYS NZ :NH3+ 151:sc= 2.05 (180deg=0.303) USER MOD Single : A 65 SER OG : rot -55:sc= 1.2 USER MOD Single : A 68 GLN : amide:sc= -0.181 X(o=-0.18,f=0) USER MOD ----------------------------------------------------------------- ATOM 1 N LYS A 32 7.038 -2.646 4.573 1.00 0.00 N ATOM 2 CA LYS A 32 6.493 -1.788 3.535 1.00 0.00 C ATOM 3 C LYS A 32 6.672 -2.438 2.162 1.00 0.00 C ATOM 4 O LYS A 32 7.774 -2.830 1.771 1.00 0.00 O ATOM 5 CB LYS A 32 7.100 -0.380 3.686 1.00 0.00 C ATOM 6 CG LYS A 32 8.481 -0.221 3.037 1.00 0.00 C ATOM 7 CD LYS A 32 8.321 0.244 1.578 1.00 0.00 C ATOM 8 CE LYS A 32 9.530 -0.128 0.708 1.00 0.00 C ATOM 9 NZ LYS A 32 9.486 -1.549 0.297 1.00 0.00 N ATOM 0 HA LYS A 32 5.415 -1.664 3.639 1.00 0.00 H new ATOM 0 HB2 LYS A 32 6.418 0.347 3.246 1.00 0.00 H new ATOM 0 HB3 LYS A 32 7.179 -0.142 4.747 1.00 0.00 H new ATOM 0 HG2 LYS A 32 9.075 0.503 3.596 1.00 0.00 H new ATOM 0 HG3 LYS A 32 9.020 -1.168 3.070 1.00 0.00 H new ATOM 0 HD2 LYS A 32 7.421 -0.202 1.154 1.00 0.00 H new ATOM 0 HD3 LYS A 32 8.181 1.325 1.557 1.00 0.00 H new ATOM 0 HE2 LYS A 32 9.552 0.507 -0.177 1.00 0.00 H new ATOM 0 HE3 LYS A 32 10.450 0.064 1.260 1.00 0.00 H new ATOM 0 HZ1 LYS A 32 10.441 -1.863 0.032 1.00 0.00 H new ATOM 0 HZ2 LYS A 32 9.138 -2.128 1.087 1.00 0.00 H new ATOM 0 HZ3 LYS A 32 8.848 -1.655 -0.517 1.00 0.00 H new ATOM 19 N SER A 33 5.575 -2.553 1.416 1.00 0.00 N ATOM 20 CA SER A 33 5.526 -3.198 0.113 1.00 0.00 C ATOM 21 C SER A 33 6.261 -2.395 -0.980 1.00 0.00 C ATOM 22 O SER A 33 7.473 -2.509 -1.177 1.00 0.00 O ATOM 23 CB SER A 33 4.038 -3.509 -0.176 1.00 0.00 C ATOM 24 OG SER A 33 3.247 -2.417 -0.597 1.00 0.00 O ATOM 0 H SER A 33 4.670 -2.188 1.714 1.00 0.00 H new ATOM 0 HA SER A 33 6.081 -4.136 0.113 1.00 0.00 H new ATOM 0 HB2 SER A 33 3.991 -4.283 -0.943 1.00 0.00 H new ATOM 0 HB3 SER A 33 3.593 -3.928 0.727 1.00 0.00 H new ATOM 0 HG SER A 33 2.328 -2.720 -0.754 1.00 0.00 H new ATOM 29 N CYS A 34 5.509 -1.531 -1.642 1.00 0.00 N ATOM 30 CA CYS A 34 5.822 -0.614 -2.744 1.00 0.00 C ATOM 31 C CYS A 34 5.247 0.771 -2.419 1.00 0.00 C ATOM 32 O CYS A 34 5.050 1.606 -3.297 1.00 0.00 O ATOM 33 CB CYS A 34 5.207 -1.190 -4.034 1.00 0.00 C ATOM 34 SG CYS A 34 3.562 -1.913 -3.721 1.00 0.00 S ATOM 0 H CYS A 34 4.526 -1.439 -1.388 1.00 0.00 H new ATOM 0 HA CYS A 34 6.898 -0.509 -2.881 1.00 0.00 H new ATOM 0 HB2 CYS A 34 5.123 -0.402 -4.782 1.00 0.00 H new ATOM 0 HB3 CYS A 34 5.869 -1.952 -4.446 1.00 0.00 H new ATOM 38 N CYS A 35 4.964 0.960 -1.133 1.00 0.00 N ATOM 39 CA CYS A 35 3.919 1.787 -0.575 1.00 0.00 C ATOM 40 C CYS A 35 4.162 1.785 0.937 1.00 0.00 C ATOM 41 O CYS A 35 4.961 0.973 1.409 1.00 0.00 O ATOM 42 CB CYS A 35 2.607 1.032 -0.817 1.00 0.00 C ATOM 43 SG CYS A 35 1.638 1.438 -2.280 1.00 0.00 S ATOM 0 H CYS A 35 5.507 0.498 -0.404 1.00 0.00 H new ATOM 0 HA CYS A 35 3.894 2.793 -0.993 1.00 0.00 H new ATOM 0 HB2 CYS A 35 2.840 -0.032 -0.859 1.00 0.00 H new ATOM 0 HB3 CYS A 35 1.971 1.185 0.055 1.00 0.00 H new ATOM 47 N SER A 36 3.388 2.561 1.694 1.00 0.00 N ATOM 48 CA SER A 36 3.207 2.338 3.132 1.00 0.00 C ATOM 49 C SER A 36 1.758 2.571 3.591 1.00 0.00 C ATOM 50 O SER A 36 1.492 3.221 4.600 1.00 0.00 O ATOM 51 CB SER A 36 4.246 3.130 3.925 1.00 0.00 C ATOM 52 OG SER A 36 4.171 4.513 3.634 1.00 0.00 O ATOM 0 H SER A 36 2.869 3.361 1.331 1.00 0.00 H new ATOM 0 HA SER A 36 3.385 1.283 3.342 1.00 0.00 H new ATOM 0 HB2 SER A 36 4.090 2.972 4.992 1.00 0.00 H new ATOM 0 HB3 SER A 36 5.244 2.761 3.691 1.00 0.00 H new ATOM 0 HG SER A 36 4.846 4.994 4.157 1.00 0.00 H new ATOM 57 N CYS A 37 0.819 1.972 2.849 1.00 0.00 N ATOM 58 CA CYS A 37 -0.622 1.939 3.141 1.00 0.00 C ATOM 59 C CYS A 37 -1.250 0.539 3.064 1.00 0.00 C ATOM 60 O CYS A 37 -2.466 0.393 2.947 1.00 0.00 O ATOM 61 CB CYS A 37 -1.372 2.928 2.239 1.00 0.00 C ATOM 62 SG CYS A 37 -0.772 3.078 0.526 1.00 0.00 S ATOM 0 H CYS A 37 1.052 1.474 1.990 1.00 0.00 H new ATOM 0 HA CYS A 37 -0.724 2.243 4.183 1.00 0.00 H new ATOM 0 HB2 CYS A 37 -2.421 2.635 2.209 1.00 0.00 H new ATOM 0 HB3 CYS A 37 -1.330 3.913 2.703 1.00 0.00 H new ATOM 66 N CYS A 38 -0.420 -0.491 3.116 1.00 0.00 N ATOM 67 CA CYS A 38 -0.712 -1.869 2.795 1.00 0.00 C ATOM 68 C CYS A 38 0.572 -2.636 3.148 1.00 0.00 C ATOM 69 O CYS A 38 1.623 -1.999 3.246 1.00 0.00 O ATOM 70 CB CYS A 38 -1.190 -1.915 1.353 1.00 0.00 C ATOM 71 SG CYS A 38 -0.207 -1.008 0.142 1.00 0.00 S ATOM 0 H CYS A 38 0.550 -0.369 3.407 1.00 0.00 H new ATOM 0 HA CYS A 38 -1.521 -2.344 3.351 1.00 0.00 H new ATOM 0 HB2 CYS A 38 -1.233 -2.959 1.042 1.00 0.00 H new ATOM 0 HB3 CYS A 38 -2.209 -1.530 1.320 1.00 0.00 H new ATOM 75 N PRO A 39 0.496 -3.938 3.466 1.00 0.00 N ATOM 76 CA PRO A 39 1.452 -4.574 4.363 1.00 0.00 C ATOM 77 C PRO A 39 2.854 -4.685 3.761 1.00 0.00 C ATOM 78 O PRO A 39 3.825 -4.153 4.291 1.00 0.00 O ATOM 79 CB PRO A 39 0.844 -5.951 4.683 1.00 0.00 C ATOM 80 CG PRO A 39 -0.140 -6.234 3.545 1.00 0.00 C ATOM 81 CD PRO A 39 -0.591 -4.840 3.123 1.00 0.00 C ATOM 0 HA PRO A 39 1.603 -3.978 5.263 1.00 0.00 H new ATOM 0 HB2 PRO A 39 1.616 -6.719 4.735 1.00 0.00 H new ATOM 0 HB3 PRO A 39 0.337 -5.942 5.648 1.00 0.00 H new ATOM 0 HG2 PRO A 39 0.337 -6.769 2.724 1.00 0.00 H new ATOM 0 HG3 PRO A 39 -0.978 -6.845 3.880 1.00 0.00 H new ATOM 0 HD2 PRO A 39 -0.801 -4.806 2.054 1.00 0.00 H new ATOM 0 HD3 PRO A 39 -1.509 -4.556 3.638 1.00 0.00 H new ATOM 86 N ALA A 40 2.935 -5.444 2.670 1.00 0.00 N ATOM 87 CA ALA A 40 4.145 -5.947 2.024 1.00 0.00 C ATOM 88 C ALA A 40 3.771 -6.908 0.895 1.00 0.00 C ATOM 89 O ALA A 40 4.355 -6.848 -0.184 1.00 0.00 O ATOM 90 CB ALA A 40 5.117 -6.561 3.014 1.00 0.00 C ATOM 0 H ALA A 40 2.094 -5.746 2.178 1.00 0.00 H new ATOM 0 HA ALA A 40 4.676 -5.101 1.587 1.00 0.00 H new ATOM 0 HB1 ALA A 40 5.999 -6.919 2.483 1.00 0.00 H new ATOM 0 HB2 ALA A 40 5.414 -5.810 3.746 1.00 0.00 H new ATOM 0 HB3 ALA A 40 4.637 -7.396 3.525 1.00 0.00 H new ATOM 96 N GLU A 41 2.751 -7.741 1.134 1.00 0.00 N ATOM 97 CA GLU A 41 2.346 -8.812 0.241 1.00 0.00 C ATOM 98 C GLU A 41 0.894 -8.641 -0.222 1.00 0.00 C ATOM 99 O GLU A 41 0.273 -9.618 -0.634 1.00 0.00 O ATOM 100 CB GLU A 41 2.554 -10.149 0.972 1.00 0.00 C ATOM 101 CG GLU A 41 4.015 -10.354 1.404 1.00 0.00 C ATOM 102 CD GLU A 41 4.210 -11.678 2.128 1.00 0.00 C ATOM 103 OE1 GLU A 41 3.798 -11.735 3.306 1.00 0.00 O ATOM 104 OE2 GLU A 41 4.760 -12.599 1.488 1.00 0.00 O ATOM 0 H GLU A 41 2.177 -7.680 1.975 1.00 0.00 H new ATOM 0 HA GLU A 41 2.956 -8.789 -0.662 1.00 0.00 H new ATOM 0 HB2 GLU A 41 1.909 -10.185 1.850 1.00 0.00 H new ATOM 0 HB3 GLU A 41 2.251 -10.968 0.320 1.00 0.00 H new ATOM 0 HG2 GLU A 41 4.661 -10.321 0.527 1.00 0.00 H new ATOM 0 HG3 GLU A 41 4.320 -9.535 2.056 1.00 0.00 H new ATOM 109 N CYS A 42 0.317 -7.425 -0.171 1.00 0.00 N ATOM 110 CA CYS A 42 -0.996 -7.209 -0.773 1.00 0.00 C ATOM 111 C CYS A 42 -1.114 -7.679 -2.238 1.00 0.00 C ATOM 112 O CYS A 42 -0.850 -6.956 -3.204 1.00 0.00 O ATOM 113 CB CYS A 42 -1.429 -5.758 -0.675 1.00 0.00 C ATOM 114 SG CYS A 42 -0.060 -4.735 -1.143 1.00 0.00 S ATOM 0 H CYS A 42 0.732 -6.604 0.269 1.00 0.00 H new ATOM 0 HA CYS A 42 -1.665 -7.836 -0.184 1.00 0.00 H new ATOM 0 HB2 CYS A 42 -2.282 -5.572 -1.327 1.00 0.00 H new ATOM 0 HB3 CYS A 42 -1.747 -5.525 0.341 1.00 0.00 H new ATOM 118 N GLU A 43 -1.743 -8.835 -2.372 1.00 0.00 N ATOM 119 CA GLU A 43 -2.169 -9.511 -3.597 1.00 0.00 C ATOM 120 C GLU A 43 -2.797 -8.566 -4.618 1.00 0.00 C ATOM 121 O GLU A 43 -2.889 -8.882 -5.807 1.00 0.00 O ATOM 122 CB GLU A 43 -3.279 -10.532 -3.291 1.00 0.00 C ATOM 123 CG GLU A 43 -3.147 -11.422 -2.052 1.00 0.00 C ATOM 124 CD GLU A 43 -4.471 -12.127 -1.794 1.00 0.00 C ATOM 125 OE1 GLU A 43 -5.426 -11.384 -1.463 1.00 0.00 O ATOM 126 OE2 GLU A 43 -4.529 -13.355 -1.993 1.00 0.00 O ATOM 0 H GLU A 43 -1.995 -9.381 -1.548 1.00 0.00 H new ATOM 0 HA GLU A 43 -1.260 -9.962 -3.994 1.00 0.00 H new ATOM 0 HB2 GLU A 43 -4.216 -9.983 -3.203 1.00 0.00 H new ATOM 0 HB3 GLU A 43 -3.373 -11.186 -4.158 1.00 0.00 H new ATOM 0 HG2 GLU A 43 -2.354 -12.155 -2.200 1.00 0.00 H new ATOM 0 HG3 GLU A 43 -2.868 -10.821 -1.187 1.00 0.00 H new ATOM 131 N LYS A 44 -3.363 -7.474 -4.108 1.00 0.00 N ATOM 132 CA LYS A 44 -4.049 -6.471 -4.872 1.00 0.00 C ATOM 133 C LYS A 44 -3.019 -5.547 -5.526 1.00 0.00 C ATOM 134 O LYS A 44 -3.068 -5.347 -6.739 1.00 0.00 O ATOM 135 CB LYS A 44 -5.056 -5.759 -3.957 1.00 0.00 C ATOM 136 CG LYS A 44 -6.086 -6.699 -3.298 1.00 0.00 C ATOM 137 CD LYS A 44 -5.604 -7.263 -1.950 1.00 0.00 C ATOM 138 CE LYS A 44 -6.717 -7.964 -1.153 1.00 0.00 C ATOM 139 NZ LYS A 44 -7.000 -9.333 -1.632 1.00 0.00 N ATOM 0 H LYS A 44 -3.348 -7.269 -3.109 1.00 0.00 H new ATOM 0 HA LYS A 44 -4.627 -6.901 -5.690 1.00 0.00 H new ATOM 0 HB2 LYS A 44 -4.510 -5.232 -3.175 1.00 0.00 H new ATOM 0 HB3 LYS A 44 -5.588 -5.005 -4.538 1.00 0.00 H new ATOM 0 HG2 LYS A 44 -7.020 -6.158 -3.147 1.00 0.00 H new ATOM 0 HG3 LYS A 44 -6.302 -7.525 -3.975 1.00 0.00 H new ATOM 0 HD2 LYS A 44 -4.794 -7.970 -2.128 1.00 0.00 H new ATOM 0 HD3 LYS A 44 -5.193 -6.451 -1.350 1.00 0.00 H new ATOM 0 HE2 LYS A 44 -6.432 -8.005 -0.102 1.00 0.00 H new ATOM 0 HE3 LYS A 44 -7.628 -7.369 -1.213 1.00 0.00 H new ATOM 0 HZ1 LYS A 44 -7.697 -9.783 -1.005 1.00 0.00 H new ATOM 0 HZ2 LYS A 44 -7.381 -9.291 -2.599 1.00 0.00 H new ATOM 0 HZ3 LYS A 44 -6.122 -9.890 -1.630 1.00 0.00 H new ATOM 149 N CYS A 45 -2.015 -5.067 -4.774 1.00 0.00 N ATOM 150 CA CYS A 45 -0.958 -4.277 -5.424 1.00 0.00 C ATOM 151 C CYS A 45 -0.159 -5.165 -6.369 1.00 0.00 C ATOM 152 O CYS A 45 0.268 -4.683 -7.418 1.00 0.00 O ATOM 153 CB CYS A 45 -0.024 -3.569 -4.438 1.00 0.00 C ATOM 154 SG CYS A 45 -0.497 -1.865 -3.960 1.00 0.00 S ATOM 0 H CYS A 45 -1.913 -5.202 -3.768 1.00 0.00 H new ATOM 0 HA CYS A 45 -1.458 -3.486 -5.983 1.00 0.00 H new ATOM 0 HB2 CYS A 45 0.041 -4.173 -3.533 1.00 0.00 H new ATOM 0 HB3 CYS A 45 0.975 -3.538 -4.873 1.00 0.00 H new ATOM 158 N ALA A 46 -0.043 -6.460 -6.046 1.00 0.00 N ATOM 159 CA ALA A 46 0.633 -7.415 -6.921 1.00 0.00 C ATOM 160 C ALA A 46 0.012 -7.523 -8.329 1.00 0.00 C ATOM 161 O ALA A 46 0.588 -8.179 -9.194 1.00 0.00 O ATOM 162 CB ALA A 46 0.686 -8.780 -6.228 1.00 0.00 C ATOM 0 H ALA A 46 -0.410 -6.866 -5.185 1.00 0.00 H new ATOM 0 HA ALA A 46 1.643 -7.041 -7.090 1.00 0.00 H new ATOM 0 HB1 ALA A 46 1.189 -9.498 -6.876 1.00 0.00 H new ATOM 0 HB2 ALA A 46 1.234 -8.691 -5.290 1.00 0.00 H new ATOM 0 HB3 ALA A 46 -0.328 -9.124 -6.024 1.00 0.00 H new ATOM 168 N LYS A 47 -1.159 -6.914 -8.567 1.00 0.00 N ATOM 169 CA LYS A 47 -1.769 -6.818 -9.890 1.00 0.00 C ATOM 170 C LYS A 47 -1.315 -5.544 -10.616 1.00 0.00 C ATOM 171 O LYS A 47 -0.722 -5.624 -11.690 1.00 0.00 O ATOM 172 CB LYS A 47 -3.295 -6.892 -9.758 1.00 0.00 C ATOM 173 CG LYS A 47 -3.654 -8.053 -8.828 1.00 0.00 C ATOM 174 CD LYS A 47 -5.064 -8.593 -9.076 1.00 0.00 C ATOM 175 CE LYS A 47 -5.545 -9.464 -7.903 1.00 0.00 C ATOM 176 NZ LYS A 47 -4.486 -10.369 -7.399 1.00 0.00 N ATOM 0 H LYS A 47 -1.711 -6.471 -7.833 1.00 0.00 H new ATOM 0 HA LYS A 47 -1.438 -7.659 -10.500 1.00 0.00 H new ATOM 0 HB2 LYS A 47 -3.685 -5.955 -9.360 1.00 0.00 H new ATOM 0 HB3 LYS A 47 -3.752 -7.037 -10.737 1.00 0.00 H new ATOM 0 HG2 LYS A 47 -2.932 -8.858 -8.963 1.00 0.00 H new ATOM 0 HG3 LYS A 47 -3.573 -7.722 -7.793 1.00 0.00 H new ATOM 0 HD2 LYS A 47 -5.754 -7.761 -9.221 1.00 0.00 H new ATOM 0 HD3 LYS A 47 -5.074 -9.179 -9.995 1.00 0.00 H new ATOM 0 HE2 LYS A 47 -5.885 -8.820 -7.092 1.00 0.00 H new ATOM 0 HE3 LYS A 47 -6.403 -10.056 -8.222 1.00 0.00 H new ATOM 0 HZ1 LYS A 47 -4.923 -11.193 -6.940 1.00 0.00 H new ATOM 0 HZ2 LYS A 47 -3.895 -10.688 -8.193 1.00 0.00 H new ATOM 0 HZ3 LYS A 47 -3.895 -9.862 -6.710 1.00 0.00 H new ATOM 186 N ASP A 48 -1.618 -4.382 -10.027 1.00 0.00 N ATOM 187 CA ASP A 48 -1.332 -3.070 -10.607 1.00 0.00 C ATOM 188 C ASP A 48 -1.233 -1.960 -9.534 1.00 0.00 C ATOM 189 O ASP A 48 -1.847 -0.903 -9.665 1.00 0.00 O ATOM 190 CB ASP A 48 -2.415 -2.793 -11.669 1.00 0.00 C ATOM 191 CG ASP A 48 -2.197 -1.492 -12.429 1.00 0.00 C ATOM 192 OD1 ASP A 48 -1.025 -1.220 -12.766 1.00 0.00 O ATOM 193 OD2 ASP A 48 -3.213 -0.806 -12.674 1.00 0.00 O ATOM 0 H ASP A 48 -2.077 -4.329 -9.118 1.00 0.00 H new ATOM 0 HA ASP A 48 -0.350 -3.070 -11.080 1.00 0.00 H new ATOM 0 HB2 ASP A 48 -2.438 -3.620 -12.378 1.00 0.00 H new ATOM 0 HB3 ASP A 48 -3.390 -2.763 -11.183 1.00 0.00 H new ATOM 197 N CYS A 49 -0.491 -2.199 -8.437 1.00 0.00 N ATOM 198 CA CYS A 49 -0.283 -1.217 -7.355 1.00 0.00 C ATOM 199 C CYS A 49 -1.564 -0.446 -6.991 1.00 0.00 C ATOM 200 O CYS A 49 -1.569 0.774 -6.900 1.00 0.00 O ATOM 201 CB CYS A 49 0.971 -0.365 -7.661 1.00 0.00 C ATOM 202 SG CYS A 49 1.638 0.615 -6.257 1.00 0.00 S ATOM 0 H CYS A 49 -0.015 -3.086 -8.275 1.00 0.00 H new ATOM 0 HA CYS A 49 -0.065 -1.736 -6.422 1.00 0.00 H new ATOM 0 HB2 CYS A 49 1.757 -1.028 -8.022 1.00 0.00 H new ATOM 0 HB3 CYS A 49 0.732 0.319 -8.475 1.00 0.00 H new ATOM 206 N VAL A 50 -2.650 -1.185 -6.736 1.00 0.00 N ATOM 207 CA VAL A 50 -4.068 -0.799 -6.619 1.00 0.00 C ATOM 208 C VAL A 50 -4.425 0.560 -6.040 1.00 0.00 C ATOM 209 O VAL A 50 -5.503 1.097 -6.314 1.00 0.00 O ATOM 210 CB VAL A 50 -4.860 -1.884 -5.852 1.00 0.00 C ATOM 211 CG1 VAL A 50 -5.148 -3.015 -6.841 1.00 0.00 C ATOM 212 CG2 VAL A 50 -4.168 -2.311 -4.569 1.00 0.00 C ATOM 0 H VAL A 50 -2.547 -2.189 -6.589 1.00 0.00 H new ATOM 0 HA VAL A 50 -4.351 -0.708 -7.668 1.00 0.00 H new ATOM 0 HB VAL A 50 -5.811 -1.495 -5.489 1.00 0.00 H new ATOM 0 HG11 VAL A 50 -5.707 -3.804 -6.338 1.00 0.00 H new ATOM 0 HG12 VAL A 50 -5.735 -2.629 -7.675 1.00 0.00 H new ATOM 0 HG13 VAL A 50 -4.208 -3.419 -7.216 1.00 0.00 H new ATOM 0 HG21 VAL A 50 -4.766 -3.074 -4.070 1.00 0.00 H new ATOM 0 HG22 VAL A 50 -3.184 -2.717 -4.804 1.00 0.00 H new ATOM 0 HG23 VAL A 50 -4.057 -1.449 -3.911 1.00 0.00 H new ATOM 222 N CYS A 51 -3.532 1.124 -5.250 1.00 0.00 N ATOM 223 CA CYS A 51 -3.684 2.468 -4.719 1.00 0.00 C ATOM 224 C CYS A 51 -3.534 3.455 -5.881 1.00 0.00 C ATOM 225 O CYS A 51 -4.460 4.190 -6.216 1.00 0.00 O ATOM 226 CB CYS A 51 -2.685 2.672 -3.565 1.00 0.00 C ATOM 227 SG CYS A 51 -2.345 1.089 -2.732 1.00 0.00 S ATOM 0 H CYS A 51 -2.673 0.660 -4.955 1.00 0.00 H new ATOM 0 HA CYS A 51 -4.669 2.640 -4.285 1.00 0.00 H new ATOM 0 HB2 CYS A 51 -1.757 3.094 -3.950 1.00 0.00 H new ATOM 0 HB3 CYS A 51 -3.088 3.388 -2.849 1.00 0.00 H new ATOM 231 N LYS A 52 -2.437 3.349 -6.622 1.00 0.00 N ATOM 232 CA LYS A 52 -1.992 4.279 -7.651 1.00 0.00 C ATOM 233 C LYS A 52 -1.829 5.700 -7.104 1.00 0.00 C ATOM 234 O LYS A 52 -2.116 6.684 -7.780 1.00 0.00 O ATOM 235 CB LYS A 52 -2.917 4.206 -8.863 1.00 0.00 C ATOM 236 CG LYS A 52 -3.097 2.761 -9.343 1.00 0.00 C ATOM 237 CD LYS A 52 -4.390 2.636 -10.158 1.00 0.00 C ATOM 238 CE LYS A 52 -5.550 2.147 -9.275 1.00 0.00 C ATOM 239 NZ LYS A 52 -5.834 3.007 -8.095 1.00 0.00 N ATOM 0 H LYS A 52 -1.796 2.563 -6.513 1.00 0.00 H new ATOM 0 HA LYS A 52 -0.998 3.981 -7.984 1.00 0.00 H new ATOM 0 HB2 LYS A 52 -3.888 4.630 -8.607 1.00 0.00 H new ATOM 0 HB3 LYS A 52 -2.508 4.811 -9.672 1.00 0.00 H new ATOM 0 HG2 LYS A 52 -2.244 2.462 -9.952 1.00 0.00 H new ATOM 0 HG3 LYS A 52 -3.130 2.086 -8.487 1.00 0.00 H new ATOM 0 HD2 LYS A 52 -4.643 3.601 -10.596 1.00 0.00 H new ATOM 0 HD3 LYS A 52 -4.238 1.941 -10.984 1.00 0.00 H new ATOM 0 HE2 LYS A 52 -6.451 2.080 -9.885 1.00 0.00 H new ATOM 0 HE3 LYS A 52 -5.325 1.139 -8.928 1.00 0.00 H new ATOM 0 HZ1 LYS A 52 -6.183 2.418 -7.312 1.00 0.00 H new ATOM 0 HZ2 LYS A 52 -4.962 3.492 -7.801 1.00 0.00 H new ATOM 0 HZ3 LYS A 52 -6.555 3.713 -8.346 1.00 0.00 H new ATOM 249 N GLY A 53 -1.333 5.790 -5.868 1.00 0.00 N ATOM 250 CA GLY A 53 -1.131 7.046 -5.162 1.00 0.00 C ATOM 251 C GLY A 53 -0.270 8.053 -5.932 1.00 0.00 C ATOM 252 O GLY A 53 -0.614 9.229 -6.021 1.00 0.00 O ATOM 0 H GLY A 53 -1.057 4.973 -5.324 1.00 0.00 H new ATOM 0 HA2 GLY A 53 -2.102 7.496 -4.953 1.00 0.00 H new ATOM 0 HA3 GLY A 53 -0.662 6.841 -4.200 1.00 0.00 H new ATOM 256 N GLY A 54 0.889 7.610 -6.433 1.00 0.00 N ATOM 257 CA GLY A 54 1.850 8.399 -7.206 1.00 0.00 C ATOM 258 C GLY A 54 2.705 9.274 -6.289 1.00 0.00 C ATOM 259 O GLY A 54 3.931 9.211 -6.295 1.00 0.00 O ATOM 0 H GLY A 54 1.195 6.646 -6.303 1.00 0.00 H new ATOM 0 HA2 GLY A 54 2.493 7.733 -7.782 1.00 0.00 H new ATOM 0 HA3 GLY A 54 1.319 9.027 -7.921 1.00 0.00 H new ATOM 263 N GLU A 55 2.002 10.050 -5.471 1.00 0.00 N ATOM 264 CA GLU A 55 2.492 10.850 -4.360 1.00 0.00 C ATOM 265 C GLU A 55 2.045 10.206 -3.040 1.00 0.00 C ATOM 266 O GLU A 55 2.867 9.890 -2.181 1.00 0.00 O ATOM 267 CB GLU A 55 2.010 12.297 -4.540 1.00 0.00 C ATOM 268 CG GLU A 55 0.484 12.488 -4.625 1.00 0.00 C ATOM 269 CD GLU A 55 0.113 13.920 -4.988 1.00 0.00 C ATOM 270 OE1 GLU A 55 0.271 14.260 -6.179 1.00 0.00 O ATOM 271 OE2 GLU A 55 -0.320 14.643 -4.066 1.00 0.00 O ATOM 0 H GLU A 55 0.992 10.141 -5.579 1.00 0.00 H new ATOM 0 HA GLU A 55 3.581 10.882 -4.335 1.00 0.00 H new ATOM 0 HB2 GLU A 55 2.386 12.892 -3.708 1.00 0.00 H new ATOM 0 HB3 GLU A 55 2.459 12.700 -5.448 1.00 0.00 H new ATOM 0 HG2 GLU A 55 0.073 11.806 -5.370 1.00 0.00 H new ATOM 0 HG3 GLU A 55 0.031 12.226 -3.669 1.00 0.00 H new ATOM 276 N ALA A 56 0.746 9.910 -2.905 1.00 0.00 N ATOM 277 CA ALA A 56 0.166 9.238 -1.742 1.00 0.00 C ATOM 278 C ALA A 56 0.457 7.724 -1.735 1.00 0.00 C ATOM 279 O ALA A 56 -0.449 6.905 -1.601 1.00 0.00 O ATOM 280 CB ALA A 56 -1.337 9.537 -1.710 1.00 0.00 C ATOM 0 H ALA A 56 0.055 10.138 -3.620 1.00 0.00 H new ATOM 0 HA ALA A 56 0.632 9.624 -0.835 1.00 0.00 H new ATOM 0 HB1 ALA A 56 -1.788 9.044 -0.849 1.00 0.00 H new ATOM 0 HB2 ALA A 56 -1.492 10.613 -1.634 1.00 0.00 H new ATOM 0 HB3 ALA A 56 -1.801 9.167 -2.624 1.00 0.00 H new ATOM 286 N ALA A 57 1.733 7.360 -1.890 1.00 0.00 N ATOM 287 CA ALA A 57 2.235 5.987 -1.901 1.00 0.00 C ATOM 288 C ALA A 57 2.959 5.692 -0.583 1.00 0.00 C ATOM 289 O ALA A 57 2.575 4.791 0.168 1.00 0.00 O ATOM 290 CB ALA A 57 3.145 5.813 -3.121 1.00 0.00 C ATOM 0 H ALA A 57 2.476 8.047 -2.017 1.00 0.00 H new ATOM 0 HA ALA A 57 1.417 5.271 -1.982 1.00 0.00 H new ATOM 0 HB1 ALA A 57 3.529 4.793 -3.146 1.00 0.00 H new ATOM 0 HB2 ALA A 57 2.576 6.009 -4.030 1.00 0.00 H new ATOM 0 HB3 ALA A 57 3.978 6.513 -3.056 1.00 0.00 H new ATOM 296 N GLU A 58 3.967 6.509 -0.255 1.00 0.00 N ATOM 297 CA GLU A 58 4.594 6.543 1.064 1.00 0.00 C ATOM 298 C GLU A 58 3.693 7.251 2.093 1.00 0.00 C ATOM 299 O GLU A 58 4.016 8.280 2.678 1.00 0.00 O ATOM 300 CB GLU A 58 6.013 7.097 0.982 1.00 0.00 C ATOM 301 CG GLU A 58 6.113 8.399 0.180 1.00 0.00 C ATOM 302 CD GLU A 58 7.510 9.008 0.227 1.00 0.00 C ATOM 303 OE1 GLU A 58 8.467 8.239 -0.011 1.00 0.00 O ATOM 304 OE2 GLU A 58 7.593 10.227 0.484 1.00 0.00 O ATOM 0 H GLU A 58 4.374 7.175 -0.912 1.00 0.00 H new ATOM 0 HA GLU A 58 4.701 5.523 1.432 1.00 0.00 H new ATOM 0 HB2 GLU A 58 6.386 7.271 1.991 1.00 0.00 H new ATOM 0 HB3 GLU A 58 6.662 6.348 0.527 1.00 0.00 H new ATOM 0 HG2 GLU A 58 5.839 8.205 -0.857 1.00 0.00 H new ATOM 0 HG3 GLU A 58 5.393 9.119 0.570 1.00 0.00 H new ATOM 309 N ALA A 59 2.520 6.659 2.285 1.00 0.00 N ATOM 310 CA ALA A 59 1.400 7.208 3.039 1.00 0.00 C ATOM 311 C ALA A 59 1.539 7.037 4.560 1.00 0.00 C ATOM 312 O ALA A 59 0.877 7.739 5.321 1.00 0.00 O ATOM 313 CB ALA A 59 0.126 6.526 2.541 1.00 0.00 C ATOM 0 H ALA A 59 2.314 5.737 1.900 1.00 0.00 H new ATOM 0 HA ALA A 59 1.371 8.284 2.870 1.00 0.00 H new ATOM 0 HB1 ALA A 59 -0.733 6.916 3.087 1.00 0.00 H new ATOM 0 HB2 ALA A 59 -0.000 6.724 1.477 1.00 0.00 H new ATOM 0 HB3 ALA A 59 0.201 5.451 2.704 1.00 0.00 H new ATOM 319 N GLU A 60 2.317 6.051 5.010 1.00 0.00 N ATOM 320 CA GLU A 60 2.628 5.714 6.391 1.00 0.00 C ATOM 321 C GLU A 60 1.467 5.070 7.163 1.00 0.00 C ATOM 322 O GLU A 60 1.664 4.193 8.000 1.00 0.00 O ATOM 323 CB GLU A 60 3.241 6.928 7.101 1.00 0.00 C ATOM 324 CG GLU A 60 4.392 6.430 7.983 1.00 0.00 C ATOM 325 CD GLU A 60 5.041 7.538 8.803 1.00 0.00 C ATOM 326 OE1 GLU A 60 4.297 8.184 9.571 1.00 0.00 O ATOM 327 OE2 GLU A 60 6.270 7.706 8.652 1.00 0.00 O ATOM 0 H GLU A 60 2.782 5.418 4.359 1.00 0.00 H new ATOM 0 HA GLU A 60 3.376 4.922 6.369 1.00 0.00 H new ATOM 0 HB2 GLU A 60 3.605 7.652 6.372 1.00 0.00 H new ATOM 0 HB3 GLU A 60 2.489 7.435 7.706 1.00 0.00 H new ATOM 0 HG2 GLU A 60 4.018 5.659 8.657 1.00 0.00 H new ATOM 0 HG3 GLU A 60 5.148 5.962 7.353 1.00 0.00 H new ATOM 332 N ALA A 61 0.234 5.474 6.858 1.00 0.00 N ATOM 333 CA ALA A 61 -0.962 5.222 7.650 1.00 0.00 C ATOM 334 C ALA A 61 -1.488 3.782 7.601 1.00 0.00 C ATOM 335 O ALA A 61 -2.666 3.576 7.873 1.00 0.00 O ATOM 336 CB ALA A 61 -2.054 6.180 7.167 1.00 0.00 C ATOM 0 H ALA A 61 0.037 6.010 6.013 1.00 0.00 H new ATOM 0 HA ALA A 61 -0.687 5.386 8.692 1.00 0.00 H new ATOM 0 HB1 ALA A 61 -2.964 6.014 7.743 1.00 0.00 H new ATOM 0 HB2 ALA A 61 -1.721 7.209 7.302 1.00 0.00 H new ATOM 0 HB3 ALA A 61 -2.255 6.000 6.111 1.00 0.00 H new ATOM 342 N GLU A 62 -0.659 2.797 7.253 1.00 0.00 N ATOM 343 CA GLU A 62 -0.833 1.348 7.356 1.00 0.00 C ATOM 344 C GLU A 62 -1.911 0.730 6.455 1.00 0.00 C ATOM 345 O GLU A 62 -1.967 -0.486 6.286 1.00 0.00 O ATOM 346 CB GLU A 62 -0.987 0.879 8.816 1.00 0.00 C ATOM 347 CG GLU A 62 -0.403 1.786 9.917 1.00 0.00 C ATOM 348 CD GLU A 62 -1.143 1.586 11.232 1.00 0.00 C ATOM 349 OE1 GLU A 62 -2.348 1.937 11.235 1.00 0.00 O ATOM 350 OE2 GLU A 62 -0.517 1.088 12.188 1.00 0.00 O ATOM 0 H GLU A 62 0.250 3.020 6.848 1.00 0.00 H new ATOM 0 HA GLU A 62 0.104 0.959 6.958 1.00 0.00 H new ATOM 0 HB2 GLU A 62 -2.050 0.747 9.017 1.00 0.00 H new ATOM 0 HB3 GLU A 62 -0.521 -0.102 8.906 1.00 0.00 H new ATOM 0 HG2 GLU A 62 0.656 1.565 10.053 1.00 0.00 H new ATOM 0 HG3 GLU A 62 -0.474 2.829 9.610 1.00 0.00 H new ATOM 355 N LYS A 63 -2.805 1.573 5.945 1.00 0.00 N ATOM 356 CA LYS A 63 -4.136 1.146 5.502 1.00 0.00 C ATOM 357 C LYS A 63 -4.865 2.171 4.619 1.00 0.00 C ATOM 358 O LYS A 63 -5.697 2.948 5.081 1.00 0.00 O ATOM 359 CB LYS A 63 -4.981 0.621 6.683 1.00 0.00 C ATOM 360 CG LYS A 63 -4.811 1.316 8.042 1.00 0.00 C ATOM 361 CD LYS A 63 -5.595 2.623 8.193 1.00 0.00 C ATOM 362 CE LYS A 63 -5.519 3.156 9.634 1.00 0.00 C ATOM 363 NZ LYS A 63 -4.124 3.368 10.082 1.00 0.00 N ATOM 0 H LYS A 63 -2.631 2.571 5.826 1.00 0.00 H new ATOM 0 HA LYS A 63 -3.981 0.302 4.830 1.00 0.00 H new ATOM 0 HB2 LYS A 63 -6.032 0.688 6.400 1.00 0.00 H new ATOM 0 HB3 LYS A 63 -4.753 -0.437 6.815 1.00 0.00 H new ATOM 0 HG2 LYS A 63 -5.122 0.628 8.828 1.00 0.00 H new ATOM 0 HG3 LYS A 63 -3.752 1.522 8.200 1.00 0.00 H new ATOM 0 HD2 LYS A 63 -5.198 3.370 7.505 1.00 0.00 H new ATOM 0 HD3 LYS A 63 -6.637 2.459 7.918 1.00 0.00 H new ATOM 0 HE2 LYS A 63 -6.066 4.096 9.701 1.00 0.00 H new ATOM 0 HE3 LYS A 63 -6.011 2.452 10.306 1.00 0.00 H new ATOM 0 HZ1 LYS A 63 -4.098 4.134 10.785 1.00 0.00 H new ATOM 0 HZ2 LYS A 63 -3.760 2.493 10.510 1.00 0.00 H new ATOM 0 HZ3 LYS A 63 -3.533 3.626 9.266 1.00 0.00 H new ATOM 373 N CYS A 64 -4.599 2.095 3.313 1.00 0.00 N ATOM 374 CA CYS A 64 -5.337 2.755 2.222 1.00 0.00 C ATOM 375 C CYS A 64 -6.830 2.423 2.223 1.00 0.00 C ATOM 376 O CYS A 64 -7.648 3.213 1.770 1.00 0.00 O ATOM 377 CB CYS A 64 -4.762 2.331 0.858 1.00 0.00 C ATOM 378 SG CYS A 64 -4.562 0.556 0.714 1.00 0.00 S ATOM 0 H CYS A 64 -3.818 1.540 2.963 1.00 0.00 H new ATOM 0 HA CYS A 64 -5.221 3.826 2.387 1.00 0.00 H new ATOM 0 HB2 CYS A 64 -5.421 2.684 0.065 1.00 0.00 H new ATOM 0 HB3 CYS A 64 -3.797 2.815 0.709 1.00 0.00 H new ATOM 382 N SER A 65 -7.131 1.186 2.611 1.00 0.00 N ATOM 383 CA SER A 65 -8.418 0.494 2.618 1.00 0.00 C ATOM 384 C SER A 65 -8.629 -0.407 1.392 1.00 0.00 C ATOM 385 O SER A 65 -9.292 -1.436 1.489 1.00 0.00 O ATOM 386 CB SER A 65 -9.603 1.430 2.854 1.00 0.00 C ATOM 387 OG SER A 65 -9.996 2.072 1.659 1.00 0.00 O ATOM 0 H SER A 65 -6.396 0.576 2.968 1.00 0.00 H new ATOM 0 HA SER A 65 -8.376 -0.171 3.481 1.00 0.00 H new ATOM 0 HB2 SER A 65 -10.442 0.863 3.258 1.00 0.00 H new ATOM 0 HB3 SER A 65 -9.335 2.178 3.600 1.00 0.00 H new ATOM 0 HG SER A 65 -9.226 2.536 1.269 1.00 0.00 H new ATOM 392 N CYS A 66 -8.022 -0.051 0.253 1.00 0.00 N ATOM 393 CA CYS A 66 -8.303 -0.627 -1.061 1.00 0.00 C ATOM 394 C CYS A 66 -7.726 -2.037 -1.183 1.00 0.00 C ATOM 395 O CYS A 66 -8.369 -2.955 -1.676 1.00 0.00 O ATOM 396 CB CYS A 66 -7.865 0.367 -2.157 1.00 0.00 C ATOM 397 SG CYS A 66 -6.268 0.022 -2.964 1.00 0.00 S ATOM 0 H CYS A 66 -7.300 0.669 0.223 1.00 0.00 H new ATOM 0 HA CYS A 66 -9.375 -0.772 -1.197 1.00 0.00 H new ATOM 0 HB2 CYS A 66 -8.638 0.393 -2.925 1.00 0.00 H new ATOM 0 HB3 CYS A 66 -7.819 1.363 -1.717 1.00 0.00 H new ATOM 401 N CYS A 67 -6.510 -2.203 -0.665 1.00 0.00 N ATOM 402 CA CYS A 67 -5.871 -3.490 -0.492 1.00 0.00 C ATOM 403 C CYS A 67 -6.593 -4.360 0.537 1.00 0.00 C ATOM 404 O CYS A 67 -6.891 -5.523 0.291 1.00 0.00 O ATOM 405 CB CYS A 67 -4.402 -3.275 -0.117 1.00 0.00 C ATOM 406 SG CYS A 67 -3.546 -2.634 -1.532 1.00 0.00 S ATOM 0 H CYS A 67 -5.935 -1.422 -0.349 1.00 0.00 H new ATOM 0 HA CYS A 67 -5.925 -4.034 -1.435 1.00 0.00 H new ATOM 0 HB2 CYS A 67 -4.323 -2.581 0.720 1.00 0.00 H new ATOM 0 HB3 CYS A 67 -3.952 -4.214 0.204 1.00 0.00 H new ATOM 410 N GLN A 68 -6.832 -3.816 1.727 1.00 0.00 N ATOM 411 CA GLN A 68 -7.522 -4.544 2.782 1.00 0.00 C ATOM 412 C GLN A 68 -9.036 -4.567 2.527 1.00 0.00 C ATOM 413 O GLN A 68 -9.822 -4.800 3.446 1.00 0.00 O ATOM 414 CB GLN A 68 -7.128 -3.977 4.152 1.00 0.00 C ATOM 415 CG GLN A 68 -7.503 -2.499 4.320 1.00 0.00 C ATOM 416 CD GLN A 68 -7.394 -1.990 5.753 1.00 0.00 C ATOM 417 OE1 GLN A 68 -8.142 -1.114 6.163 1.00 0.00 O ATOM 418 NE2 GLN A 68 -6.458 -2.505 6.538 1.00 0.00 N ATOM 0 H GLN A 68 -6.555 -2.868 1.983 1.00 0.00 H new ATOM 0 HA GLN A 68 -7.210 -5.588 2.779 1.00 0.00 H new ATOM 0 HB2 GLN A 68 -7.614 -4.560 4.934 1.00 0.00 H new ATOM 0 HB3 GLN A 68 -6.053 -4.091 4.291 1.00 0.00 H new ATOM 0 HG2 GLN A 68 -6.857 -1.896 3.681 1.00 0.00 H new ATOM 0 HG3 GLN A 68 -8.525 -2.352 3.970 1.00 0.00 H new ATOM 0 HE21 GLN A 68 -5.840 -3.235 6.184 1.00 0.00 H new ATOM 0 HE22 GLN A 68 -6.355 -2.171 7.496 1.00 0.00 H new TER 425 GLN A 68 HETATM 426 CD CD A 69 1.567 -0.426 -3.980 1.00 0.00 CD HETATM 427 CD CD A 70 -0.498 1.151 -1.054 1.00 0.00 CD HETATM 428 CD CD A 71 -1.050 -2.511 -1.624 1.00 0.00 CD HETATM 429 CD CD A 72 -4.167 -0.221 -1.623 1.00 0.00 CD