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+ -157:sc= 2.39 (180deg=1.95) USER MOD Single : A 33 SER OG : rot -165:sc= 1.03 USER MOD Single : A 36 SER OG : rot 67:sc= 1.2 USER MOD Single : A 44 LYS NZ :NH3+ 175:sc= 1.73 (180deg=1.6) USER MOD Single : A 47 LYS NZ :NH3+ 172:sc= 1.1 (180deg=1.04) USER MOD Single : A 52 LYS NZ :NH3+ 159:sc= 1.81 (180deg=0.362) USER MOD Single : A 63 LYS NZ :NH3+ 146:sc= 1.83 (180deg=0.21) USER MOD Single : A 65 SER OG : rot 180:sc= 0 USER MOD Single : A 68 GLN : amide:sc= 0.316 X(o=0.32,f=-0.09) USER MOD ----------------------------------------------------------------- ATOM 1 N LYS A 32 9.273 -4.610 2.181 1.00 0.00 N ATOM 2 CA LYS A 32 8.883 -3.346 1.577 1.00 0.00 C ATOM 3 C LYS A 32 7.826 -3.581 0.491 1.00 0.00 C ATOM 4 O LYS A 32 8.144 -3.728 -0.686 1.00 0.00 O ATOM 5 CB LYS A 32 10.141 -2.639 1.049 1.00 0.00 C ATOM 6 CG LYS A 32 10.004 -1.114 0.930 1.00 0.00 C ATOM 7 CD LYS A 32 8.913 -0.620 -0.037 1.00 0.00 C ATOM 8 CE LYS A 32 9.180 0.854 -0.383 1.00 0.00 C ATOM 9 NZ LYS A 32 8.043 1.490 -1.083 1.00 0.00 N ATOM 0 HA LYS A 32 8.421 -2.692 2.317 1.00 0.00 H new ATOM 0 HB2 LYS A 32 10.977 -2.867 1.711 1.00 0.00 H new ATOM 0 HB3 LYS A 32 10.389 -3.048 0.070 1.00 0.00 H new ATOM 0 HG2 LYS A 32 9.799 -0.707 1.920 1.00 0.00 H new ATOM 0 HG3 LYS A 32 10.962 -0.705 0.609 1.00 0.00 H new ATOM 0 HD2 LYS A 32 8.912 -1.225 -0.944 1.00 0.00 H new ATOM 0 HD3 LYS A 32 7.929 -0.727 0.419 1.00 0.00 H new ATOM 0 HE2 LYS A 32 9.392 1.405 0.533 1.00 0.00 H new ATOM 0 HE3 LYS A 32 10.070 0.921 -1.009 1.00 0.00 H new ATOM 0 HZ1 LYS A 32 8.384 2.309 -1.626 1.00 0.00 H new ATOM 0 HZ2 LYS A 32 7.606 0.803 -1.730 1.00 0.00 H new ATOM 0 HZ3 LYS A 32 7.339 1.806 -0.386 1.00 0.00 H new ATOM 19 N SER A 33 6.562 -3.627 0.918 1.00 0.00 N ATOM 20 CA SER A 33 5.388 -4.043 0.147 1.00 0.00 C ATOM 21 C SER A 33 5.413 -3.694 -1.340 1.00 0.00 C ATOM 22 O SER A 33 5.481 -4.547 -2.221 1.00 0.00 O ATOM 23 CB SER A 33 4.143 -3.482 0.861 1.00 0.00 C ATOM 24 OG SER A 33 3.895 -2.103 0.628 1.00 0.00 O ATOM 0 H SER A 33 6.316 -3.358 1.871 1.00 0.00 H new ATOM 0 HA SER A 33 5.376 -5.133 0.127 1.00 0.00 H new ATOM 0 HB2 SER A 33 3.271 -4.053 0.543 1.00 0.00 H new ATOM 0 HB3 SER A 33 4.254 -3.641 1.934 1.00 0.00 H new ATOM 0 HG SER A 33 3.245 -1.772 1.282 1.00 0.00 H new ATOM 29 N CYS A 34 5.321 -2.398 -1.576 1.00 0.00 N ATOM 30 CA CYS A 34 5.296 -1.723 -2.856 1.00 0.00 C ATOM 31 C CYS A 34 5.375 -0.236 -2.524 1.00 0.00 C ATOM 32 O CYS A 34 6.396 0.420 -2.750 1.00 0.00 O ATOM 33 CB CYS A 34 4.031 -2.150 -3.632 1.00 0.00 C ATOM 34 SG CYS A 34 3.684 -0.949 -4.899 1.00 0.00 S ATOM 0 H CYS A 34 5.256 -1.733 -0.805 1.00 0.00 H new ATOM 0 HA CYS A 34 6.124 -1.979 -3.518 1.00 0.00 H new ATOM 0 HB2 CYS A 34 4.179 -3.134 -4.078 1.00 0.00 H new ATOM 0 HB3 CYS A 34 3.184 -2.233 -2.951 1.00 0.00 H new ATOM 38 N CYS A 35 4.343 0.241 -1.831 1.00 0.00 N ATOM 39 CA CYS A 35 4.188 1.619 -1.389 1.00 0.00 C ATOM 40 C CYS A 35 4.756 1.875 0.022 1.00 0.00 C ATOM 41 O CYS A 35 5.901 2.305 0.156 1.00 0.00 O ATOM 42 CB CYS A 35 2.698 1.942 -1.362 1.00 0.00 C ATOM 43 SG CYS A 35 1.687 1.975 -2.839 1.00 0.00 S ATOM 0 H CYS A 35 3.560 -0.350 -1.552 1.00 0.00 H new ATOM 0 HA CYS A 35 4.744 2.248 -2.084 1.00 0.00 H new ATOM 0 HB2 CYS A 35 2.236 1.222 -0.686 1.00 0.00 H new ATOM 0 HB3 CYS A 35 2.601 2.923 -0.898 1.00 0.00 H new ATOM 47 N SER A 36 3.917 1.676 1.050 1.00 0.00 N ATOM 48 CA SER A 36 3.893 2.301 2.380 1.00 0.00 C ATOM 49 C SER A 36 2.483 2.172 3.001 1.00 0.00 C ATOM 50 O SER A 36 2.342 1.644 4.099 1.00 0.00 O ATOM 51 CB SER A 36 4.323 3.780 2.356 1.00 0.00 C ATOM 52 OG SER A 36 5.730 3.889 2.292 1.00 0.00 O ATOM 0 H SER A 36 3.158 1.001 0.959 1.00 0.00 H new ATOM 0 HA SER A 36 4.621 1.768 2.992 1.00 0.00 H new ATOM 0 HB2 SER A 36 3.875 4.280 1.498 1.00 0.00 H new ATOM 0 HB3 SER A 36 3.954 4.286 3.248 1.00 0.00 H new ATOM 0 HG SER A 36 6.045 3.553 1.427 1.00 0.00 H new ATOM 57 N CYS A 37 1.418 2.595 2.294 1.00 0.00 N ATOM 58 CA CYS A 37 0.019 2.452 2.760 1.00 0.00 C ATOM 59 C CYS A 37 -0.517 1.018 2.851 1.00 0.00 C ATOM 60 O CYS A 37 -1.720 0.824 2.994 1.00 0.00 O ATOM 61 CB CYS A 37 -0.980 3.299 1.938 1.00 0.00 C ATOM 62 SG CYS A 37 -0.640 3.515 0.146 1.00 0.00 S ATOM 0 H CYS A 37 1.500 3.046 1.383 1.00 0.00 H new ATOM 0 HA CYS A 37 0.085 2.829 3.781 1.00 0.00 H new ATOM 0 HB2 CYS A 37 -1.967 2.848 2.041 1.00 0.00 H new ATOM 0 HB3 CYS A 37 -1.034 4.289 2.391 1.00 0.00 H new ATOM 66 N CYS A 38 0.316 0.000 2.739 1.00 0.00 N ATOM 67 CA CYS A 38 -0.130 -1.353 2.512 1.00 0.00 C ATOM 68 C CYS A 38 1.012 -2.315 2.859 1.00 0.00 C ATOM 69 O CYS A 38 2.178 -1.940 2.712 1.00 0.00 O ATOM 70 CB CYS A 38 -0.714 -1.414 1.110 1.00 0.00 C ATOM 71 SG CYS A 38 0.172 -0.524 -0.198 1.00 0.00 S ATOM 0 H CYS A 38 1.329 0.095 2.804 1.00 0.00 H new ATOM 0 HA CYS A 38 -0.940 -1.680 3.164 1.00 0.00 H new ATOM 0 HB2 CYS A 38 -0.783 -2.462 0.818 1.00 0.00 H new ATOM 0 HB3 CYS A 38 -1.732 -1.027 1.151 1.00 0.00 H new ATOM 75 N PRO A 39 0.681 -3.505 3.388 1.00 0.00 N ATOM 76 CA PRO A 39 1.446 -4.193 4.422 1.00 0.00 C ATOM 77 C PRO A 39 2.851 -4.599 3.978 1.00 0.00 C ATOM 78 O PRO A 39 3.857 -4.165 4.530 1.00 0.00 O ATOM 79 CB PRO A 39 0.598 -5.426 4.791 1.00 0.00 C ATOM 80 CG PRO A 39 -0.371 -5.627 3.626 1.00 0.00 C ATOM 81 CD PRO A 39 -0.561 -4.210 3.109 1.00 0.00 C ATOM 0 HA PRO A 39 1.619 -3.530 5.270 1.00 0.00 H new ATOM 0 HB2 PRO A 39 1.227 -6.305 4.933 1.00 0.00 H new ATOM 0 HB3 PRO A 39 0.059 -5.265 5.725 1.00 0.00 H new ATOM 0 HG2 PRO A 39 0.043 -6.286 2.863 1.00 0.00 H new ATOM 0 HG3 PRO A 39 -1.312 -6.070 3.952 1.00 0.00 H new ATOM 0 HD2 PRO A 39 -0.776 -4.211 2.040 1.00 0.00 H new ATOM 0 HD3 PRO A 39 -1.403 -3.725 3.603 1.00 0.00 H new ATOM 86 N ALA A 40 2.875 -5.497 2.998 1.00 0.00 N ATOM 87 CA ALA A 40 4.016 -6.265 2.512 1.00 0.00 C ATOM 88 C ALA A 40 3.524 -7.195 1.401 1.00 0.00 C ATOM 89 O ALA A 40 4.090 -7.229 0.314 1.00 0.00 O ATOM 90 CB ALA A 40 4.729 -7.002 3.638 1.00 0.00 C ATOM 0 H ALA A 40 2.026 -5.725 2.481 1.00 0.00 H new ATOM 0 HA ALA A 40 4.770 -5.594 2.101 1.00 0.00 H new ATOM 0 HB1 ALA A 40 5.572 -7.561 3.231 1.00 0.00 H new ATOM 0 HB2 ALA A 40 5.091 -6.282 4.372 1.00 0.00 H new ATOM 0 HB3 ALA A 40 4.035 -7.692 4.118 1.00 0.00 H new ATOM 96 N GLU A 41 2.377 -7.843 1.642 1.00 0.00 N ATOM 97 CA GLU A 41 1.831 -8.860 0.769 1.00 0.00 C ATOM 98 C GLU A 41 0.498 -8.416 0.158 1.00 0.00 C ATOM 99 O GLU A 41 -0.327 -9.275 -0.145 1.00 0.00 O ATOM 100 CB GLU A 41 1.656 -10.160 1.576 1.00 0.00 C ATOM 101 CG GLU A 41 2.871 -10.534 2.445 1.00 0.00 C ATOM 102 CD GLU A 41 4.182 -10.590 1.670 1.00 0.00 C ATOM 103 OE1 GLU A 41 4.225 -11.352 0.683 1.00 0.00 O ATOM 104 OE2 GLU A 41 5.111 -9.872 2.097 1.00 0.00 O ATOM 0 H GLU A 41 1.802 -7.664 2.465 1.00 0.00 H new ATOM 0 HA GLU A 41 2.520 -9.029 -0.059 1.00 0.00 H new ATOM 0 HB2 GLU A 41 0.781 -10.060 2.219 1.00 0.00 H new ATOM 0 HB3 GLU A 41 1.452 -10.978 0.885 1.00 0.00 H new ATOM 0 HG2 GLU A 41 2.967 -9.808 3.252 1.00 0.00 H new ATOM 0 HG3 GLU A 41 2.691 -11.504 2.908 1.00 0.00 H new ATOM 109 N CYS A 42 0.215 -7.105 -0.010 1.00 0.00 N ATOM 110 CA CYS A 42 -1.025 -6.744 -0.689 1.00 0.00 C ATOM 111 C CYS A 42 -1.166 -7.286 -2.124 1.00 0.00 C ATOM 112 O CYS A 42 -0.889 -6.623 -3.130 1.00 0.00 O ATOM 113 CB CYS A 42 -1.299 -5.255 -0.665 1.00 0.00 C ATOM 114 SG CYS A 42 0.121 -4.338 -1.200 1.00 0.00 S ATOM 0 H CYS A 42 0.798 -6.327 0.299 1.00 0.00 H new ATOM 0 HA CYS A 42 -1.786 -7.250 -0.095 1.00 0.00 H new ATOM 0 HB2 CYS A 42 -2.147 -5.027 -1.310 1.00 0.00 H new ATOM 0 HB3 CYS A 42 -1.575 -4.949 0.344 1.00 0.00 H new ATOM 118 N GLU A 43 -1.833 -8.424 -2.190 1.00 0.00 N ATOM 119 CA GLU A 43 -2.326 -9.140 -3.361 1.00 0.00 C ATOM 120 C GLU A 43 -3.049 -8.235 -4.355 1.00 0.00 C ATOM 121 O GLU A 43 -3.270 -8.614 -5.508 1.00 0.00 O ATOM 122 CB GLU A 43 -3.332 -10.205 -2.914 1.00 0.00 C ATOM 123 CG GLU A 43 -2.806 -11.183 -1.860 1.00 0.00 C ATOM 124 CD GLU A 43 -3.800 -12.316 -1.632 1.00 0.00 C ATOM 125 OE1 GLU A 43 -5.003 -11.989 -1.532 1.00 0.00 O ATOM 126 OE2 GLU A 43 -3.344 -13.477 -1.596 1.00 0.00 O ATOM 0 H GLU A 43 -2.070 -8.926 -1.334 1.00 0.00 H new ATOM 0 HA GLU A 43 -1.452 -9.569 -3.850 1.00 0.00 H new ATOM 0 HB2 GLU A 43 -4.216 -9.706 -2.517 1.00 0.00 H new ATOM 0 HB3 GLU A 43 -3.652 -10.772 -3.788 1.00 0.00 H new ATOM 0 HG2 GLU A 43 -1.848 -11.592 -2.182 1.00 0.00 H new ATOM 0 HG3 GLU A 43 -2.628 -10.655 -0.923 1.00 0.00 H new ATOM 131 N LYS A 44 -3.496 -7.071 -3.888 1.00 0.00 N ATOM 132 CA LYS A 44 -4.060 -6.040 -4.714 1.00 0.00 C ATOM 133 C LYS A 44 -2.956 -5.314 -5.481 1.00 0.00 C ATOM 134 O LYS A 44 -2.986 -5.288 -6.711 1.00 0.00 O ATOM 135 CB LYS A 44 -4.871 -5.099 -3.819 1.00 0.00 C ATOM 136 CG LYS A 44 -6.232 -5.654 -3.380 1.00 0.00 C ATOM 137 CD LYS A 44 -6.155 -6.649 -2.216 1.00 0.00 C ATOM 138 CE LYS A 44 -7.543 -6.923 -1.610 1.00 0.00 C ATOM 139 NZ LYS A 44 -7.969 -5.828 -0.711 1.00 0.00 N ATOM 0 H LYS A 44 -3.469 -6.826 -2.898 1.00 0.00 H new ATOM 0 HA LYS A 44 -4.728 -6.464 -5.464 1.00 0.00 H new ATOM 0 HB2 LYS A 44 -4.284 -4.867 -2.930 1.00 0.00 H new ATOM 0 HB3 LYS A 44 -5.030 -4.160 -4.350 1.00 0.00 H new ATOM 0 HG2 LYS A 44 -6.876 -4.823 -3.092 1.00 0.00 H new ATOM 0 HG3 LYS A 44 -6.705 -6.143 -4.232 1.00 0.00 H new ATOM 0 HD2 LYS A 44 -5.719 -7.585 -2.565 1.00 0.00 H new ATOM 0 HD3 LYS A 44 -5.492 -6.257 -1.445 1.00 0.00 H new ATOM 0 HE2 LYS A 44 -8.273 -7.043 -2.410 1.00 0.00 H new ATOM 0 HE3 LYS A 44 -7.520 -7.862 -1.056 1.00 0.00 H new ATOM 0 HZ1 LYS A 44 -8.942 -6.003 -0.387 1.00 0.00 H new ATOM 0 HZ2 LYS A 44 -7.333 -5.786 0.110 1.00 0.00 H new ATOM 0 HZ3 LYS A 44 -7.933 -4.924 -1.224 1.00 0.00 H new ATOM 149 N CYS A 45 -1.943 -4.781 -4.786 1.00 0.00 N ATOM 150 CA CYS A 45 -0.870 -4.086 -5.509 1.00 0.00 C ATOM 151 C CYS A 45 -0.128 -5.055 -6.414 1.00 0.00 C ATOM 152 O CYS A 45 0.311 -4.648 -7.490 1.00 0.00 O ATOM 153 CB CYS A 45 0.130 -3.384 -4.586 1.00 0.00 C ATOM 154 SG CYS A 45 -0.315 -1.664 -4.199 1.00 0.00 S ATOM 0 H CYS A 45 -1.843 -4.813 -3.771 1.00 0.00 H new ATOM 0 HA CYS A 45 -1.357 -3.312 -6.102 1.00 0.00 H new ATOM 0 HB2 CYS A 45 0.210 -3.947 -3.656 1.00 0.00 H new ATOM 0 HB3 CYS A 45 1.115 -3.399 -5.053 1.00 0.00 H new ATOM 158 N ALA A 46 -0.041 -6.319 -5.985 1.00 0.00 N ATOM 159 CA ALA A 46 0.636 -7.375 -6.730 1.00 0.00 C ATOM 160 C ALA A 46 0.128 -7.519 -8.173 1.00 0.00 C ATOM 161 O ALA A 46 0.828 -8.074 -9.019 1.00 0.00 O ATOM 162 CB ALA A 46 0.489 -8.695 -5.969 1.00 0.00 C ATOM 0 H ALA A 46 -0.443 -6.636 -5.103 1.00 0.00 H new ATOM 0 HA ALA A 46 1.688 -7.101 -6.811 1.00 0.00 H new ATOM 0 HB1 ALA A 46 0.992 -9.490 -6.519 1.00 0.00 H new ATOM 0 HB2 ALA A 46 0.938 -8.597 -4.981 1.00 0.00 H new ATOM 0 HB3 ALA A 46 -0.568 -8.939 -5.865 1.00 0.00 H new ATOM 168 N LYS A 47 -1.092 -7.048 -8.456 1.00 0.00 N ATOM 169 CA LYS A 47 -1.641 -7.010 -9.802 1.00 0.00 C ATOM 170 C LYS A 47 -1.168 -5.759 -10.551 1.00 0.00 C ATOM 171 O LYS A 47 -0.581 -5.872 -11.627 1.00 0.00 O ATOM 172 CB LYS A 47 -3.166 -7.117 -9.732 1.00 0.00 C ATOM 173 CG LYS A 47 -3.517 -8.367 -8.919 1.00 0.00 C ATOM 174 CD LYS A 47 -4.978 -8.755 -9.125 1.00 0.00 C ATOM 175 CE LYS A 47 -5.335 -10.006 -8.309 1.00 0.00 C ATOM 176 NZ LYS A 47 -5.256 -9.765 -6.850 1.00 0.00 N ATOM 0 H LYS A 47 -1.726 -6.681 -7.746 1.00 0.00 H new ATOM 0 HA LYS A 47 -1.274 -7.862 -10.373 1.00 0.00 H new ATOM 0 HB2 LYS A 47 -3.589 -6.228 -9.265 1.00 0.00 H new ATOM 0 HB3 LYS A 47 -3.590 -7.183 -10.734 1.00 0.00 H new ATOM 0 HG2 LYS A 47 -2.871 -9.193 -9.217 1.00 0.00 H new ATOM 0 HG3 LYS A 47 -3.331 -8.182 -7.861 1.00 0.00 H new ATOM 0 HD2 LYS A 47 -5.623 -7.927 -8.830 1.00 0.00 H new ATOM 0 HD3 LYS A 47 -5.163 -8.941 -10.183 1.00 0.00 H new ATOM 0 HE2 LYS A 47 -6.343 -10.331 -8.568 1.00 0.00 H new ATOM 0 HE3 LYS A 47 -4.660 -10.818 -8.578 1.00 0.00 H new ATOM 0 HZ1 LYS A 47 -5.634 -10.590 -6.341 1.00 0.00 H new ATOM 0 HZ2 LYS A 47 -4.264 -9.614 -6.576 1.00 0.00 H new ATOM 0 HZ3 LYS A 47 -5.815 -8.922 -6.607 1.00 0.00 H new ATOM 186 N ASP A 48 -1.463 -4.572 -10.009 1.00 0.00 N ATOM 187 CA ASP A 48 -1.420 -3.333 -10.770 1.00 0.00 C ATOM 188 C ASP A 48 -1.108 -2.076 -9.932 1.00 0.00 C ATOM 189 O ASP A 48 -1.426 -0.972 -10.382 1.00 0.00 O ATOM 190 CB ASP A 48 -2.806 -3.217 -11.427 1.00 0.00 C ATOM 191 CG ASP A 48 -3.883 -2.918 -10.394 1.00 0.00 C ATOM 192 OD1 ASP A 48 -3.837 -3.523 -9.303 1.00 0.00 O ATOM 193 OD2 ASP A 48 -4.674 -1.992 -10.673 1.00 0.00 O ATOM 0 H ASP A 48 -1.736 -4.451 -9.034 1.00 0.00 H new ATOM 0 HA ASP A 48 -0.601 -3.376 -11.488 1.00 0.00 H new ATOM 0 HB2 ASP A 48 -2.790 -2.427 -12.178 1.00 0.00 H new ATOM 0 HB3 ASP A 48 -3.044 -4.146 -11.946 1.00 0.00 H new ATOM 197 N CYS A 49 -0.553 -2.207 -8.717 1.00 0.00 N ATOM 198 CA CYS A 49 -0.525 -1.105 -7.735 1.00 0.00 C ATOM 199 C CYS A 49 -1.900 -0.400 -7.622 1.00 0.00 C ATOM 200 O CYS A 49 -2.149 0.689 -8.153 1.00 0.00 O ATOM 201 CB CYS A 49 0.732 -0.220 -7.915 1.00 0.00 C ATOM 202 SG CYS A 49 0.836 1.160 -6.724 1.00 0.00 S ATOM 0 H CYS A 49 -0.115 -3.067 -8.388 1.00 0.00 H new ATOM 0 HA CYS A 49 -0.391 -1.503 -6.729 1.00 0.00 H new ATOM 0 HB2 CYS A 49 1.621 -0.843 -7.814 1.00 0.00 H new ATOM 0 HB3 CYS A 49 0.739 0.184 -8.927 1.00 0.00 H new ATOM 206 N VAL A 50 -2.853 -1.056 -6.949 1.00 0.00 N ATOM 207 CA VAL A 50 -4.238 -0.590 -6.782 1.00 0.00 C ATOM 208 C VAL A 50 -4.384 0.895 -6.444 1.00 0.00 C ATOM 209 O VAL A 50 -5.280 1.565 -6.954 1.00 0.00 O ATOM 210 CB VAL A 50 -5.020 -1.452 -5.755 1.00 0.00 C ATOM 211 CG1 VAL A 50 -5.539 -2.712 -6.458 1.00 0.00 C ATOM 212 CG2 VAL A 50 -4.249 -1.730 -4.475 1.00 0.00 C ATOM 0 H VAL A 50 -2.679 -1.951 -6.492 1.00 0.00 H new ATOM 0 HA VAL A 50 -4.678 -0.717 -7.771 1.00 0.00 H new ATOM 0 HB VAL A 50 -5.877 -0.879 -5.401 1.00 0.00 H new ATOM 0 HG11 VAL A 50 -6.090 -3.325 -5.745 1.00 0.00 H new ATOM 0 HG12 VAL A 50 -6.199 -2.426 -7.277 1.00 0.00 H new ATOM 0 HG13 VAL A 50 -4.697 -3.282 -6.852 1.00 0.00 H new ATOM 0 HG21 VAL A 50 -4.860 -2.337 -3.807 1.00 0.00 H new ATOM 0 HG22 VAL A 50 -3.330 -2.265 -4.713 1.00 0.00 H new ATOM 0 HG23 VAL A 50 -4.004 -0.787 -3.986 1.00 0.00 H new ATOM 222 N CYS A 51 -3.500 1.402 -5.592 1.00 0.00 N ATOM 223 CA CYS A 51 -3.575 2.747 -5.019 1.00 0.00 C ATOM 224 C CYS A 51 -3.344 3.848 -6.046 1.00 0.00 C ATOM 225 O CYS A 51 -3.757 4.983 -5.815 1.00 0.00 O ATOM 226 CB CYS A 51 -2.544 2.915 -3.896 1.00 0.00 C ATOM 227 SG CYS A 51 -2.179 1.376 -3.028 1.00 0.00 S ATOM 0 H CYS A 51 -2.687 0.876 -5.270 1.00 0.00 H new ATOM 0 HA CYS A 51 -4.589 2.847 -4.633 1.00 0.00 H new ATOM 0 HB2 CYS A 51 -1.621 3.315 -4.316 1.00 0.00 H new ATOM 0 HB3 CYS A 51 -2.913 3.649 -3.180 1.00 0.00 H new ATOM 231 N LYS A 52 -2.565 3.524 -7.084 1.00 0.00 N ATOM 232 CA LYS A 52 -2.035 4.416 -8.126 1.00 0.00 C ATOM 233 C LYS A 52 -1.640 5.816 -7.642 1.00 0.00 C ATOM 234 O LYS A 52 -1.820 6.810 -8.341 1.00 0.00 O ATOM 235 CB LYS A 52 -2.979 4.437 -9.337 1.00 0.00 C ATOM 236 CG LYS A 52 -3.147 2.984 -9.765 1.00 0.00 C ATOM 237 CD LYS A 52 -3.914 2.752 -11.065 1.00 0.00 C ATOM 238 CE LYS A 52 -3.738 1.275 -11.447 1.00 0.00 C ATOM 239 NZ LYS A 52 -3.798 0.388 -10.265 1.00 0.00 N ATOM 0 H LYS A 52 -2.265 2.560 -7.230 1.00 0.00 H new ATOM 0 HA LYS A 52 -1.082 3.990 -8.439 1.00 0.00 H new ATOM 0 HB2 LYS A 52 -3.940 4.880 -9.075 1.00 0.00 H new ATOM 0 HB3 LYS A 52 -2.562 5.036 -10.146 1.00 0.00 H new ATOM 0 HG2 LYS A 52 -2.157 2.539 -9.867 1.00 0.00 H new ATOM 0 HG3 LYS A 52 -3.657 2.447 -8.965 1.00 0.00 H new ATOM 0 HD2 LYS A 52 -4.969 2.991 -10.935 1.00 0.00 H new ATOM 0 HD3 LYS A 52 -3.535 3.400 -11.855 1.00 0.00 H new ATOM 0 HE2 LYS A 52 -4.515 0.988 -12.156 1.00 0.00 H new ATOM 0 HE3 LYS A 52 -2.781 1.142 -11.952 1.00 0.00 H new ATOM 0 HZ1 LYS A 52 -4.032 -0.579 -10.568 1.00 0.00 H new ATOM 0 HZ2 LYS A 52 -2.876 0.387 -9.785 1.00 0.00 H new ATOM 0 HZ3 LYS A 52 -4.529 0.732 -9.610 1.00 0.00 H new ATOM 249 N GLY A 53 -1.068 5.877 -6.438 1.00 0.00 N ATOM 250 CA GLY A 53 -0.708 7.115 -5.761 1.00 0.00 C ATOM 251 C GLY A 53 -1.856 8.130 -5.664 1.00 0.00 C ATOM 252 O GLY A 53 -1.618 9.335 -5.633 1.00 0.00 O ATOM 0 H GLY A 53 -0.838 5.043 -5.897 1.00 0.00 H new ATOM 0 HA2 GLY A 53 -0.359 6.879 -4.756 1.00 0.00 H new ATOM 0 HA3 GLY A 53 0.127 7.576 -6.288 1.00 0.00 H new ATOM 256 N GLY A 54 -3.093 7.634 -5.593 1.00 0.00 N ATOM 257 CA GLY A 54 -4.326 8.408 -5.605 1.00 0.00 C ATOM 258 C GLY A 54 -5.213 8.143 -4.386 1.00 0.00 C ATOM 259 O GLY A 54 -5.895 9.059 -3.934 1.00 0.00 O ATOM 0 H GLY A 54 -3.265 6.631 -5.522 1.00 0.00 H new ATOM 0 HA2 GLY A 54 -4.081 9.469 -5.645 1.00 0.00 H new ATOM 0 HA3 GLY A 54 -4.885 8.175 -6.511 1.00 0.00 H new ATOM 263 N GLU A 55 -5.227 6.915 -3.844 1.00 0.00 N ATOM 264 CA GLU A 55 -6.119 6.584 -2.738 1.00 0.00 C ATOM 265 C GLU A 55 -5.621 7.208 -1.424 1.00 0.00 C ATOM 266 O GLU A 55 -6.247 8.109 -0.871 1.00 0.00 O ATOM 267 CB GLU A 55 -6.319 5.058 -2.666 1.00 0.00 C ATOM 268 CG GLU A 55 -7.092 4.736 -1.379 1.00 0.00 C ATOM 269 CD GLU A 55 -7.788 3.377 -1.336 1.00 0.00 C ATOM 270 OE1 GLU A 55 -8.474 3.047 -2.325 1.00 0.00 O ATOM 271 OE2 GLU A 55 -7.648 2.694 -0.295 1.00 0.00 O ATOM 0 H GLU A 55 -4.634 6.146 -4.155 1.00 0.00 H new ATOM 0 HA GLU A 55 -7.102 7.021 -2.913 1.00 0.00 H new ATOM 0 HB2 GLU A 55 -6.869 4.705 -3.538 1.00 0.00 H new ATOM 0 HB3 GLU A 55 -5.356 4.548 -2.669 1.00 0.00 H new ATOM 0 HG2 GLU A 55 -6.400 4.794 -0.539 1.00 0.00 H new ATOM 0 HG3 GLU A 55 -7.843 5.511 -1.227 1.00 0.00 H new ATOM 276 N ALA A 56 -4.473 6.733 -0.931 1.00 0.00 N ATOM 277 CA ALA A 56 -3.811 7.278 0.253 1.00 0.00 C ATOM 278 C ALA A 56 -2.299 7.015 0.178 1.00 0.00 C ATOM 279 O ALA A 56 -1.677 6.511 1.110 1.00 0.00 O ATOM 280 CB ALA A 56 -4.477 6.714 1.514 1.00 0.00 C ATOM 0 H ALA A 56 -3.973 5.949 -1.350 1.00 0.00 H new ATOM 0 HA ALA A 56 -3.926 8.361 0.296 1.00 0.00 H new ATOM 0 HB1 ALA A 56 -3.985 7.119 2.398 1.00 0.00 H new ATOM 0 HB2 ALA A 56 -5.530 6.994 1.525 1.00 0.00 H new ATOM 0 HB3 ALA A 56 -4.390 5.627 1.516 1.00 0.00 H new ATOM 286 N ALA A 57 -1.727 7.356 -0.980 1.00 0.00 N ATOM 287 CA ALA A 57 -0.357 7.094 -1.417 1.00 0.00 C ATOM 288 C ALA A 57 0.691 7.030 -0.291 1.00 0.00 C ATOM 289 O ALA A 57 1.354 6.011 -0.102 1.00 0.00 O ATOM 290 CB ALA A 57 -0.012 8.170 -2.448 1.00 0.00 C ATOM 0 H ALA A 57 -2.254 7.863 -1.691 1.00 0.00 H new ATOM 0 HA ALA A 57 -0.320 6.091 -1.842 1.00 0.00 H new ATOM 0 HB1 ALA A 57 1.006 8.017 -2.807 1.00 0.00 H new ATOM 0 HB2 ALA A 57 -0.705 8.106 -3.287 1.00 0.00 H new ATOM 0 HB3 ALA A 57 -0.090 9.154 -1.987 1.00 0.00 H new ATOM 296 N GLU A 58 0.819 8.131 0.455 1.00 0.00 N ATOM 297 CA GLU A 58 1.783 8.302 1.537 1.00 0.00 C ATOM 298 C GLU A 58 1.070 8.467 2.888 1.00 0.00 C ATOM 299 O GLU A 58 1.449 9.291 3.714 1.00 0.00 O ATOM 300 CB GLU A 58 2.649 9.517 1.199 1.00 0.00 C ATOM 301 CG GLU A 58 3.432 9.323 -0.112 1.00 0.00 C ATOM 302 CD GLU A 58 4.260 10.546 -0.478 1.00 0.00 C ATOM 303 OE1 GLU A 58 3.635 11.531 -0.927 1.00 0.00 O ATOM 304 OE2 GLU A 58 5.496 10.466 -0.312 1.00 0.00 O ATOM 0 H GLU A 58 0.233 8.954 0.315 1.00 0.00 H new ATOM 0 HA GLU A 58 2.413 7.417 1.631 1.00 0.00 H new ATOM 0 HB2 GLU A 58 2.016 10.401 1.116 1.00 0.00 H new ATOM 0 HB3 GLU A 58 3.348 9.701 2.015 1.00 0.00 H new ATOM 0 HG2 GLU A 58 4.089 8.458 -0.016 1.00 0.00 H new ATOM 0 HG3 GLU A 58 2.734 9.105 -0.920 1.00 0.00 H new ATOM 309 N ALA A 59 0.020 7.673 3.113 1.00 0.00 N ATOM 310 CA ALA A 59 -0.833 7.735 4.302 1.00 0.00 C ATOM 311 C ALA A 59 -0.101 7.718 5.650 1.00 0.00 C ATOM 312 O ALA A 59 -0.687 8.123 6.651 1.00 0.00 O ATOM 313 CB ALA A 59 -1.789 6.538 4.307 1.00 0.00 C ATOM 0 H ALA A 59 -0.268 6.949 2.455 1.00 0.00 H new ATOM 0 HA ALA A 59 -1.336 8.699 4.221 1.00 0.00 H new ATOM 0 HB1 ALA A 59 -2.424 6.583 5.192 1.00 0.00 H new ATOM 0 HB2 ALA A 59 -2.411 6.565 3.412 1.00 0.00 H new ATOM 0 HB3 ALA A 59 -1.213 5.613 4.321 1.00 0.00 H new ATOM 319 N GLU A 60 1.049 7.037 5.723 1.00 0.00 N ATOM 320 CA GLU A 60 1.718 6.567 6.938 1.00 0.00 C ATOM 321 C GLU A 60 0.949 5.420 7.619 1.00 0.00 C ATOM 322 O GLU A 60 1.544 4.485 8.145 1.00 0.00 O ATOM 323 CB GLU A 60 2.025 7.718 7.908 1.00 0.00 C ATOM 324 CG GLU A 60 2.885 8.823 7.273 1.00 0.00 C ATOM 325 CD GLU A 60 3.296 9.877 8.294 1.00 0.00 C ATOM 326 OE1 GLU A 60 2.434 10.717 8.625 1.00 0.00 O ATOM 327 OE2 GLU A 60 4.464 9.809 8.735 1.00 0.00 O ATOM 0 H GLU A 60 1.568 6.785 4.882 1.00 0.00 H new ATOM 0 HA GLU A 60 2.678 6.154 6.628 1.00 0.00 H new ATOM 0 HB2 GLU A 60 1.088 8.150 8.259 1.00 0.00 H new ATOM 0 HB3 GLU A 60 2.540 7.321 8.783 1.00 0.00 H new ATOM 0 HG2 GLU A 60 3.776 8.380 6.829 1.00 0.00 H new ATOM 0 HG3 GLU A 60 2.329 9.297 6.465 1.00 0.00 H new ATOM 332 N ALA A 61 -0.386 5.454 7.561 1.00 0.00 N ATOM 333 CA ALA A 61 -1.327 4.621 8.298 1.00 0.00 C ATOM 334 C ALA A 61 -1.342 3.126 7.945 1.00 0.00 C ATOM 335 O ALA A 61 -2.310 2.466 8.303 1.00 0.00 O ATOM 336 CB ALA A 61 -2.727 5.198 8.061 1.00 0.00 C ATOM 0 H ALA A 61 -0.867 6.115 6.951 1.00 0.00 H new ATOM 0 HA ALA A 61 -1.003 4.650 9.338 1.00 0.00 H new ATOM 0 HB1 ALA A 61 -3.463 4.600 8.598 1.00 0.00 H new ATOM 0 HB2 ALA A 61 -2.763 6.226 8.421 1.00 0.00 H new ATOM 0 HB3 ALA A 61 -2.953 5.179 6.995 1.00 0.00 H new ATOM 342 N GLU A 62 -0.311 2.588 7.286 1.00 0.00 N ATOM 343 CA GLU A 62 -0.007 1.172 7.062 1.00 0.00 C ATOM 344 C GLU A 62 -1.004 0.408 6.179 1.00 0.00 C ATOM 345 O GLU A 62 -0.822 -0.782 5.926 1.00 0.00 O ATOM 346 CB GLU A 62 0.199 0.411 8.389 1.00 0.00 C ATOM 347 CG GLU A 62 0.606 1.229 9.626 1.00 0.00 C ATOM 348 CD GLU A 62 0.218 0.509 10.909 1.00 0.00 C ATOM 349 OE1 GLU A 62 -1.015 0.364 11.098 1.00 0.00 O ATOM 350 OE2 GLU A 62 1.130 0.130 11.668 1.00 0.00 O ATOM 0 H GLU A 62 0.395 3.187 6.858 1.00 0.00 H new ATOM 0 HA GLU A 62 0.925 1.203 6.498 1.00 0.00 H new ATOM 0 HB2 GLU A 62 -0.728 -0.112 8.623 1.00 0.00 H new ATOM 0 HB3 GLU A 62 0.962 -0.350 8.224 1.00 0.00 H new ATOM 0 HG2 GLU A 62 1.682 1.402 9.614 1.00 0.00 H new ATOM 0 HG3 GLU A 62 0.125 2.207 9.594 1.00 0.00 H new ATOM 355 N LYS A 63 -2.104 1.063 5.811 1.00 0.00 N ATOM 356 CA LYS A 63 -3.337 0.364 5.420 1.00 0.00 C ATOM 357 C LYS A 63 -4.429 1.288 4.857 1.00 0.00 C ATOM 358 O LYS A 63 -5.377 1.671 5.547 1.00 0.00 O ATOM 359 CB LYS A 63 -3.830 -0.644 6.489 1.00 0.00 C ATOM 360 CG LYS A 63 -3.660 -0.287 7.972 1.00 0.00 C ATOM 361 CD LYS A 63 -4.758 0.622 8.532 1.00 0.00 C ATOM 362 CE LYS A 63 -4.625 0.778 10.057 1.00 0.00 C ATOM 363 NZ LYS A 63 -3.300 1.303 10.460 1.00 0.00 N ATOM 0 H LYS A 63 -2.171 2.080 5.774 1.00 0.00 H new ATOM 0 HA LYS A 63 -3.062 -0.254 4.565 1.00 0.00 H new ATOM 0 HB2 LYS A 63 -4.891 -0.822 6.311 1.00 0.00 H new ATOM 0 HB3 LYS A 63 -3.315 -1.589 6.315 1.00 0.00 H new ATOM 0 HG2 LYS A 63 -3.635 -1.208 8.555 1.00 0.00 H new ATOM 0 HG3 LYS A 63 -2.695 0.202 8.107 1.00 0.00 H new ATOM 0 HD2 LYS A 63 -4.701 1.601 8.057 1.00 0.00 H new ATOM 0 HD3 LYS A 63 -5.736 0.207 8.290 1.00 0.00 H new ATOM 0 HE2 LYS A 63 -5.404 1.449 10.420 1.00 0.00 H new ATOM 0 HE3 LYS A 63 -4.790 -0.188 10.534 1.00 0.00 H new ATOM 0 HZ1 LYS A 63 -3.407 1.908 11.299 1.00 0.00 H new ATOM 0 HZ2 LYS A 63 -2.666 0.510 10.684 1.00 0.00 H new ATOM 0 HZ3 LYS A 63 -2.896 1.860 9.681 1.00 0.00 H new ATOM 373 N CYS A 64 -4.292 1.584 3.564 1.00 0.00 N ATOM 374 CA CYS A 64 -5.343 2.051 2.646 1.00 0.00 C ATOM 375 C CYS A 64 -6.477 1.033 2.484 1.00 0.00 C ATOM 376 O CYS A 64 -6.328 -0.175 2.709 1.00 0.00 O ATOM 377 CB CYS A 64 -4.752 2.390 1.268 1.00 0.00 C ATOM 378 SG CYS A 64 -3.635 1.098 0.730 1.00 0.00 S ATOM 0 H CYS A 64 -3.389 1.500 3.096 1.00 0.00 H new ATOM 0 HA CYS A 64 -5.767 2.950 3.093 1.00 0.00 H new ATOM 0 HB2 CYS A 64 -5.555 2.511 0.541 1.00 0.00 H new ATOM 0 HB3 CYS A 64 -4.221 3.341 1.317 1.00 0.00 H new ATOM 382 N SER A 65 -7.636 1.528 2.070 1.00 0.00 N ATOM 383 CA SER A 65 -8.854 0.742 1.987 1.00 0.00 C ATOM 384 C SER A 65 -8.770 -0.315 0.891 1.00 0.00 C ATOM 385 O SER A 65 -9.334 -1.399 1.046 1.00 0.00 O ATOM 386 CB SER A 65 -10.053 1.668 1.755 1.00 0.00 C ATOM 387 OG SER A 65 -10.208 2.537 2.861 1.00 0.00 O ATOM 0 H SER A 65 -7.755 2.498 1.780 1.00 0.00 H new ATOM 0 HA SER A 65 -8.984 0.216 2.933 1.00 0.00 H new ATOM 0 HB2 SER A 65 -9.906 2.247 0.843 1.00 0.00 H new ATOM 0 HB3 SER A 65 -10.958 1.078 1.615 1.00 0.00 H new ATOM 0 HG SER A 65 -10.974 3.128 2.708 1.00 0.00 H new ATOM 392 N CYS A 66 -8.081 -0.013 -0.217 1.00 0.00 N ATOM 393 CA CYS A 66 -8.115 -0.907 -1.381 1.00 0.00 C ATOM 394 C CYS A 66 -7.375 -2.186 -1.081 1.00 0.00 C ATOM 395 O CYS A 66 -7.843 -3.296 -1.363 1.00 0.00 O ATOM 396 CB CYS A 66 -7.585 -0.269 -2.670 1.00 0.00 C ATOM 397 SG CYS A 66 -6.131 0.797 -2.500 1.00 0.00 S ATOM 0 H CYS A 66 -7.507 0.822 -0.332 1.00 0.00 H new ATOM 0 HA CYS A 66 -9.167 -1.124 -1.566 1.00 0.00 H new ATOM 0 HB2 CYS A 66 -7.344 -1.067 -3.372 1.00 0.00 H new ATOM 0 HB3 CYS A 66 -8.388 0.317 -3.117 1.00 0.00 H new ATOM 401 N CYS A 67 -6.189 -2.031 -0.509 1.00 0.00 N ATOM 402 CA CYS A 67 -5.387 -3.186 -0.217 1.00 0.00 C ATOM 403 C CYS A 67 -5.934 -3.983 0.950 1.00 0.00 C ATOM 404 O CYS A 67 -5.993 -5.208 0.871 1.00 0.00 O ATOM 405 CB CYS A 67 -3.950 -2.795 -0.024 1.00 0.00 C ATOM 406 SG CYS A 67 -3.324 -2.172 -1.570 1.00 0.00 S ATOM 0 H CYS A 67 -5.778 -1.135 -0.247 1.00 0.00 H new ATOM 0 HA CYS A 67 -5.433 -3.853 -1.078 1.00 0.00 H new ATOM 0 HB2 CYS A 67 -3.865 -2.036 0.753 1.00 0.00 H new ATOM 0 HB3 CYS A 67 -3.364 -3.654 0.304 1.00 0.00 H new ATOM 410 N GLN A 68 -6.398 -3.296 1.985 1.00 0.00 N ATOM 411 CA GLN A 68 -7.200 -3.955 3.015 1.00 0.00 C ATOM 412 C GLN A 68 -8.636 -4.206 2.519 1.00 0.00 C ATOM 413 O GLN A 68 -8.894 -5.115 1.720 1.00 0.00 O ATOM 414 CB GLN A 68 -7.117 -3.173 4.335 1.00 0.00 C ATOM 415 CG GLN A 68 -8.356 -2.319 4.646 1.00 0.00 C ATOM 416 CD GLN A 68 -8.052 -1.255 5.692 1.00 0.00 C ATOM 417 OE1 GLN A 68 -8.522 -1.300 6.821 1.00 0.00 O ATOM 418 NE2 GLN A 68 -7.245 -0.289 5.299 1.00 0.00 N ATOM 0 H GLN A 68 -6.239 -2.300 2.136 1.00 0.00 H new ATOM 0 HA GLN A 68 -6.790 -4.944 3.223 1.00 0.00 H new ATOM 0 HB2 GLN A 68 -6.962 -3.878 5.152 1.00 0.00 H new ATOM 0 HB3 GLN A 68 -6.242 -2.524 4.304 1.00 0.00 H new ATOM 0 HG2 GLN A 68 -8.709 -1.842 3.732 1.00 0.00 H new ATOM 0 HG3 GLN A 68 -9.162 -2.961 5.002 1.00 0.00 H new ATOM 0 HE21 GLN A 68 -6.875 -0.289 4.349 1.00 0.00 H new ATOM 0 HE22 GLN A 68 -6.991 0.458 5.945 1.00 0.00 H new TER 425 GLN A 68 HETATM 426 CD CD A 69 1.458 0.119 -4.542 1.00 0.00 CD HETATM 427 CD CD A 70 -0.299 1.592 -1.428 1.00 0.00 CD HETATM 428 CD CD A 71 -0.819 -2.112 -1.802 1.00 0.00 CD HETATM 429 CD CD A 72 -3.858 0.261 -1.597 1.00 0.00 CD