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+ -148:sc= 2.15 (180deg=0.337) USER MOD Single : A 33 SER OG : rot -153:sc= 1.15 USER MOD Single : A 36 SER OG : rot 50:sc= 1.23 USER MOD Single : A 44 LYS NZ :NH3+ 164:sc= 2.41 (180deg=0.446!) USER MOD Single : A 47 LYS NZ :NH3+ 164:sc= 0.625 (180deg=-0.438) USER MOD Single : A 52 LYS NZ :NH3+ -148:sc= -0.0747! (180deg=-2.65!) USER MOD Single : A 63 LYS NZ :NH3+ -137:sc= 1.95 (180deg=-2.14) USER MOD Single : A 65 SER OG : rot 24:sc= 0.716 USER MOD Single : A 68 GLN : amide:sc= 0.869 K(o=0.87,f=-0.049) USER MOD ----------------------------------------------------------------- ATOM 1 N LYS A 32 8.836 -3.664 3.740 1.00 0.00 N ATOM 2 CA LYS A 32 8.544 -2.697 2.701 1.00 0.00 C ATOM 3 C LYS A 32 7.857 -3.371 1.508 1.00 0.00 C ATOM 4 O LYS A 32 8.502 -4.023 0.691 1.00 0.00 O ATOM 5 CB LYS A 32 9.851 -1.978 2.317 1.00 0.00 C ATOM 6 CG LYS A 32 9.804 -1.175 1.006 1.00 0.00 C ATOM 7 CD LYS A 32 8.754 -0.057 1.014 1.00 0.00 C ATOM 8 CE LYS A 32 8.630 0.499 -0.414 1.00 0.00 C ATOM 9 NZ LYS A 32 7.790 1.713 -0.500 1.00 0.00 N ATOM 0 HA LYS A 32 7.840 -1.948 3.064 1.00 0.00 H new ATOM 0 HB2 LYS A 32 10.125 -1.302 3.127 1.00 0.00 H new ATOM 0 HB3 LYS A 32 10.645 -2.721 2.239 1.00 0.00 H new ATOM 0 HG2 LYS A 32 10.786 -0.740 0.820 1.00 0.00 H new ATOM 0 HG3 LYS A 32 9.594 -1.854 0.180 1.00 0.00 H new ATOM 0 HD2 LYS A 32 7.793 -0.441 1.357 1.00 0.00 H new ATOM 0 HD3 LYS A 32 9.046 0.733 1.705 1.00 0.00 H new ATOM 0 HE2 LYS A 32 9.625 0.727 -0.795 1.00 0.00 H new ATOM 0 HE3 LYS A 32 8.210 -0.271 -1.061 1.00 0.00 H new ATOM 0 HZ1 LYS A 32 7.304 1.735 -1.419 1.00 0.00 H new ATOM 0 HZ2 LYS A 32 7.085 1.702 0.264 1.00 0.00 H new ATOM 0 HZ3 LYS A 32 8.390 2.557 -0.405 1.00 0.00 H new ATOM 19 N SER A 33 6.541 -3.182 1.400 1.00 0.00 N ATOM 20 CA SER A 33 5.711 -3.658 0.307 1.00 0.00 C ATOM 21 C SER A 33 6.104 -3.089 -1.058 1.00 0.00 C ATOM 22 O SER A 33 6.730 -3.752 -1.883 1.00 0.00 O ATOM 23 CB SER A 33 4.247 -3.357 0.696 1.00 0.00 C ATOM 24 OG SER A 33 3.936 -1.975 0.781 1.00 0.00 O ATOM 0 H SER A 33 6.008 -2.671 2.104 1.00 0.00 H new ATOM 0 HA SER A 33 5.855 -4.730 0.172 1.00 0.00 H new ATOM 0 HB2 SER A 33 3.586 -3.821 -0.036 1.00 0.00 H new ATOM 0 HB3 SER A 33 4.036 -3.824 1.658 1.00 0.00 H new ATOM 0 HG SER A 33 3.192 -1.845 1.405 1.00 0.00 H new ATOM 29 N CYS A 34 5.688 -1.853 -1.292 1.00 0.00 N ATOM 30 CA CYS A 34 5.724 -1.172 -2.583 1.00 0.00 C ATOM 31 C CYS A 34 5.432 0.301 -2.329 1.00 0.00 C ATOM 32 O CYS A 34 6.312 1.141 -2.533 1.00 0.00 O ATOM 33 CB CYS A 34 4.760 -1.871 -3.563 1.00 0.00 C ATOM 34 SG CYS A 34 3.182 -2.213 -2.748 1.00 0.00 S ATOM 0 H CYS A 34 5.297 -1.268 -0.554 1.00 0.00 H new ATOM 0 HA CYS A 34 6.700 -1.227 -3.065 1.00 0.00 H new ATOM 0 HB2 CYS A 34 4.597 -1.240 -4.437 1.00 0.00 H new ATOM 0 HB3 CYS A 34 5.203 -2.801 -3.919 1.00 0.00 H new ATOM 38 N CYS A 35 4.283 0.592 -1.711 1.00 0.00 N ATOM 39 CA CYS A 35 3.997 1.890 -1.131 1.00 0.00 C ATOM 40 C CYS A 35 4.418 1.936 0.352 1.00 0.00 C ATOM 41 O CYS A 35 5.557 2.295 0.652 1.00 0.00 O ATOM 42 CB CYS A 35 2.534 2.318 -1.361 1.00 0.00 C ATOM 43 SG CYS A 35 1.442 1.541 -2.603 1.00 0.00 S ATOM 0 H CYS A 35 3.523 -0.080 -1.603 1.00 0.00 H new ATOM 0 HA CYS A 35 4.602 2.632 -1.652 1.00 0.00 H new ATOM 0 HB2 CYS A 35 2.029 2.215 -0.401 1.00 0.00 H new ATOM 0 HB3 CYS A 35 2.558 3.382 -1.596 1.00 0.00 H new ATOM 47 N SER A 36 3.517 1.546 1.262 1.00 0.00 N ATOM 48 CA SER A 36 3.523 1.746 2.723 1.00 0.00 C ATOM 49 C SER A 36 2.113 1.509 3.296 1.00 0.00 C ATOM 50 O SER A 36 1.961 0.873 4.332 1.00 0.00 O ATOM 51 CB SER A 36 4.048 3.137 3.139 1.00 0.00 C ATOM 52 OG SER A 36 5.460 3.129 3.170 1.00 0.00 O ATOM 0 H SER A 36 2.685 1.033 0.970 1.00 0.00 H new ATOM 0 HA SER A 36 4.216 1.015 3.141 1.00 0.00 H new ATOM 0 HB2 SER A 36 3.695 3.893 2.437 1.00 0.00 H new ATOM 0 HB3 SER A 36 3.656 3.405 4.120 1.00 0.00 H new ATOM 0 HG SER A 36 5.803 2.745 2.336 1.00 0.00 H new ATOM 57 N CYS A 37 1.063 1.971 2.600 1.00 0.00 N ATOM 58 CA CYS A 37 -0.354 1.839 3.015 1.00 0.00 C ATOM 59 C CYS A 37 -0.915 0.405 3.076 1.00 0.00 C ATOM 60 O CYS A 37 -2.121 0.214 3.247 1.00 0.00 O ATOM 61 CB CYS A 37 -1.287 2.744 2.173 1.00 0.00 C ATOM 62 SG CYS A 37 -0.776 3.049 0.456 1.00 0.00 S ATOM 0 H CYS A 37 1.171 2.459 1.711 1.00 0.00 H new ATOM 0 HA CYS A 37 -0.340 2.179 4.051 1.00 0.00 H new ATOM 0 HB2 CYS A 37 -2.280 2.294 2.160 1.00 0.00 H new ATOM 0 HB3 CYS A 37 -1.379 3.705 2.679 1.00 0.00 H new ATOM 66 N CYS A 38 -0.082 -0.608 2.905 1.00 0.00 N ATOM 67 CA CYS A 38 -0.489 -1.957 2.593 1.00 0.00 C ATOM 68 C CYS A 38 0.741 -2.861 2.761 1.00 0.00 C ATOM 69 O CYS A 38 1.869 -2.396 2.559 1.00 0.00 O ATOM 70 CB CYS A 38 -1.143 -1.930 1.226 1.00 0.00 C ATOM 71 SG CYS A 38 -0.228 -1.030 -0.043 1.00 0.00 S ATOM 0 H CYS A 38 0.930 -0.504 2.983 1.00 0.00 H new ATOM 0 HA CYS A 38 -1.242 -2.378 3.259 1.00 0.00 H new ATOM 0 HB2 CYS A 38 -1.287 -2.957 0.889 1.00 0.00 H new ATOM 0 HB3 CYS A 38 -2.133 -1.485 1.323 1.00 0.00 H new ATOM 75 N PRO A 39 0.525 -4.101 3.230 1.00 0.00 N ATOM 76 CA PRO A 39 1.399 -4.780 4.177 1.00 0.00 C ATOM 77 C PRO A 39 2.783 -5.079 3.607 1.00 0.00 C ATOM 78 O PRO A 39 3.802 -4.693 4.169 1.00 0.00 O ATOM 79 CB PRO A 39 0.652 -6.073 4.555 1.00 0.00 C ATOM 80 CG PRO A 39 -0.350 -6.304 3.422 1.00 0.00 C ATOM 81 CD PRO A 39 -0.676 -4.883 2.983 1.00 0.00 C ATOM 0 HA PRO A 39 1.597 -4.147 5.042 1.00 0.00 H new ATOM 0 HB2 PRO A 39 1.341 -6.913 4.649 1.00 0.00 H new ATOM 0 HB3 PRO A 39 0.145 -5.969 5.514 1.00 0.00 H new ATOM 0 HG2 PRO A 39 0.081 -6.891 2.611 1.00 0.00 H new ATOM 0 HG3 PRO A 39 -1.237 -6.837 3.765 1.00 0.00 H new ATOM 0 HD2 PRO A 39 -0.950 -4.854 1.929 1.00 0.00 H new ATOM 0 HD3 PRO A 39 -1.522 -4.486 3.544 1.00 0.00 H new ATOM 86 N ALA A 40 2.776 -5.820 2.502 1.00 0.00 N ATOM 87 CA ALA A 40 3.910 -6.475 1.858 1.00 0.00 C ATOM 88 C ALA A 40 3.412 -7.452 0.791 1.00 0.00 C ATOM 89 O ALA A 40 4.025 -7.578 -0.265 1.00 0.00 O ATOM 90 CB ALA A 40 4.843 -7.127 2.875 1.00 0.00 C ATOM 0 H ALA A 40 1.908 -5.991 1.994 1.00 0.00 H new ATOM 0 HA ALA A 40 4.512 -5.719 1.355 1.00 0.00 H new ATOM 0 HB1 ALA A 40 5.674 -7.603 2.354 1.00 0.00 H new ATOM 0 HB2 ALA A 40 5.229 -6.367 3.554 1.00 0.00 H new ATOM 0 HB3 ALA A 40 4.294 -7.877 3.444 1.00 0.00 H new ATOM 96 N GLU A 41 2.266 -8.091 1.053 1.00 0.00 N ATOM 97 CA GLU A 41 1.730 -9.159 0.234 1.00 0.00 C ATOM 98 C GLU A 41 0.391 -8.791 -0.419 1.00 0.00 C ATOM 99 O GLU A 41 -0.216 -9.676 -1.017 1.00 0.00 O ATOM 100 CB GLU A 41 1.588 -10.406 1.122 1.00 0.00 C ATOM 101 CG GLU A 41 2.928 -10.834 1.746 1.00 0.00 C ATOM 102 CD GLU A 41 2.770 -12.047 2.651 1.00 0.00 C ATOM 103 OE1 GLU A 41 2.256 -11.844 3.771 1.00 0.00 O ATOM 104 OE2 GLU A 41 3.164 -13.146 2.204 1.00 0.00 O ATOM 0 H GLU A 41 1.681 -7.868 1.859 1.00 0.00 H new ATOM 0 HA GLU A 41 2.415 -9.350 -0.592 1.00 0.00 H new ATOM 0 HB2 GLU A 41 0.868 -10.204 1.915 1.00 0.00 H new ATOM 0 HB3 GLU A 41 1.187 -11.228 0.529 1.00 0.00 H new ATOM 0 HG2 GLU A 41 3.641 -11.062 0.954 1.00 0.00 H new ATOM 0 HG3 GLU A 41 3.343 -10.005 2.319 1.00 0.00 H new ATOM 109 N CYS A 42 -0.109 -7.539 -0.314 1.00 0.00 N ATOM 110 CA CYS A 42 -1.419 -7.211 -0.880 1.00 0.00 C ATOM 111 C CYS A 42 -1.637 -7.654 -2.340 1.00 0.00 C ATOM 112 O CYS A 42 -1.277 -6.969 -3.310 1.00 0.00 O ATOM 113 CB CYS A 42 -1.738 -5.732 -0.757 1.00 0.00 C ATOM 114 SG CYS A 42 -0.340 -4.778 -1.279 1.00 0.00 S ATOM 0 H CYS A 42 0.367 -6.763 0.147 1.00 0.00 H new ATOM 0 HA CYS A 42 -2.107 -7.798 -0.272 1.00 0.00 H new ATOM 0 HB2 CYS A 42 -2.607 -5.485 -1.366 1.00 0.00 H new ATOM 0 HB3 CYS A 42 -1.992 -5.489 0.275 1.00 0.00 H new ATOM 118 N GLU A 43 -2.431 -8.706 -2.478 1.00 0.00 N ATOM 119 CA GLU A 43 -2.881 -9.320 -3.720 1.00 0.00 C ATOM 120 C GLU A 43 -3.395 -8.270 -4.701 1.00 0.00 C ATOM 121 O GLU A 43 -3.357 -8.439 -5.920 1.00 0.00 O ATOM 122 CB GLU A 43 -3.988 -10.348 -3.461 1.00 0.00 C ATOM 123 CG GLU A 43 -4.018 -10.890 -2.030 1.00 0.00 C ATOM 124 CD GLU A 43 -4.857 -10.016 -1.102 1.00 0.00 C ATOM 125 OE1 GLU A 43 -4.307 -9.011 -0.603 1.00 0.00 O ATOM 126 OE2 GLU A 43 -6.074 -10.259 -0.966 1.00 0.00 O ATOM 0 H GLU A 43 -2.806 -9.190 -1.662 1.00 0.00 H new ATOM 0 HA GLU A 43 -2.019 -9.825 -4.156 1.00 0.00 H new ATOM 0 HB2 GLU A 43 -4.952 -9.891 -3.685 1.00 0.00 H new ATOM 0 HB3 GLU A 43 -3.862 -11.182 -4.151 1.00 0.00 H new ATOM 0 HG2 GLU A 43 -4.420 -11.903 -2.035 1.00 0.00 H new ATOM 0 HG3 GLU A 43 -3.000 -10.953 -1.645 1.00 0.00 H new ATOM 131 N LYS A 44 -3.929 -7.183 -4.140 1.00 0.00 N ATOM 132 CA LYS A 44 -4.527 -6.136 -4.917 1.00 0.00 C ATOM 133 C LYS A 44 -3.425 -5.347 -5.614 1.00 0.00 C ATOM 134 O LYS A 44 -3.511 -5.163 -6.833 1.00 0.00 O ATOM 135 CB LYS A 44 -5.453 -5.285 -4.037 1.00 0.00 C ATOM 136 CG LYS A 44 -6.657 -6.027 -3.435 1.00 0.00 C ATOM 137 CD LYS A 44 -6.254 -6.922 -2.261 1.00 0.00 C ATOM 138 CE LYS A 44 -7.444 -7.243 -1.344 1.00 0.00 C ATOM 139 NZ LYS A 44 -6.986 -7.901 -0.102 1.00 0.00 N ATOM 0 H LYS A 44 -3.951 -7.019 -3.133 1.00 0.00 H new ATOM 0 HA LYS A 44 -5.166 -6.544 -5.700 1.00 0.00 H new ATOM 0 HB2 LYS A 44 -4.865 -4.862 -3.223 1.00 0.00 H new ATOM 0 HB3 LYS A 44 -5.823 -4.449 -4.631 1.00 0.00 H new ATOM 0 HG2 LYS A 44 -7.398 -5.302 -3.099 1.00 0.00 H new ATOM 0 HG3 LYS A 44 -7.131 -6.634 -4.207 1.00 0.00 H new ATOM 0 HD2 LYS A 44 -5.830 -7.851 -2.643 1.00 0.00 H new ATOM 0 HD3 LYS A 44 -5.473 -6.430 -1.682 1.00 0.00 H new ATOM 0 HE2 LYS A 44 -7.978 -6.325 -1.099 1.00 0.00 H new ATOM 0 HE3 LYS A 44 -8.147 -7.891 -1.867 1.00 0.00 H new ATOM 0 HZ1 LYS A 44 -7.744 -7.866 0.609 1.00 0.00 H new ATOM 0 HZ2 LYS A 44 -6.746 -8.893 -0.303 1.00 0.00 H new ATOM 0 HZ3 LYS A 44 -6.146 -7.408 0.262 1.00 0.00 H new ATOM 149 N CYS A 45 -2.369 -4.950 -4.889 1.00 0.00 N ATOM 150 CA CYS A 45 -1.258 -4.244 -5.533 1.00 0.00 C ATOM 151 C CYS A 45 -0.465 -5.202 -6.400 1.00 0.00 C ATOM 152 O CYS A 45 0.040 -4.748 -7.426 1.00 0.00 O ATOM 153 CB CYS A 45 -0.302 -3.578 -4.540 1.00 0.00 C ATOM 154 SG CYS A 45 -0.634 -1.844 -4.062 1.00 0.00 S ATOM 0 H CYS A 45 -2.263 -5.101 -3.886 1.00 0.00 H new ATOM 0 HA CYS A 45 -1.711 -3.455 -6.133 1.00 0.00 H new ATOM 0 HB2 CYS A 45 -0.292 -4.179 -3.631 1.00 0.00 H new ATOM 0 HB3 CYS A 45 0.702 -3.622 -4.962 1.00 0.00 H new ATOM 158 N ALA A 46 -0.382 -6.484 -6.012 1.00 0.00 N ATOM 159 CA ALA A 46 0.472 -7.467 -6.688 1.00 0.00 C ATOM 160 C ALA A 46 0.287 -7.470 -8.215 1.00 0.00 C ATOM 161 O ALA A 46 1.208 -7.763 -8.973 1.00 0.00 O ATOM 162 CB ALA A 46 0.204 -8.852 -6.094 1.00 0.00 C ATOM 0 H ALA A 46 -0.904 -6.865 -5.223 1.00 0.00 H new ATOM 0 HA ALA A 46 1.511 -7.186 -6.518 1.00 0.00 H new ATOM 0 HB1 ALA A 46 0.835 -9.589 -6.591 1.00 0.00 H new ATOM 0 HB2 ALA A 46 0.430 -8.841 -5.028 1.00 0.00 H new ATOM 0 HB3 ALA A 46 -0.844 -9.114 -6.240 1.00 0.00 H new ATOM 168 N LYS A 47 -0.924 -7.125 -8.651 1.00 0.00 N ATOM 169 CA LYS A 47 -1.286 -6.841 -10.029 1.00 0.00 C ATOM 170 C LYS A 47 -0.570 -5.616 -10.629 1.00 0.00 C ATOM 171 O LYS A 47 -0.008 -5.705 -11.719 1.00 0.00 O ATOM 172 CB LYS A 47 -2.788 -6.586 -10.047 1.00 0.00 C ATOM 173 CG LYS A 47 -3.542 -7.846 -9.599 1.00 0.00 C ATOM 174 CD LYS A 47 -5.024 -7.753 -9.956 1.00 0.00 C ATOM 175 CE LYS A 47 -5.876 -7.014 -8.911 1.00 0.00 C ATOM 176 NZ LYS A 47 -5.420 -5.627 -8.675 1.00 0.00 N ATOM 0 H LYS A 47 -1.716 -7.033 -8.015 1.00 0.00 H new ATOM 0 HA LYS A 47 -0.984 -7.694 -10.637 1.00 0.00 H new ATOM 0 HB2 LYS A 47 -3.031 -5.753 -9.387 1.00 0.00 H new ATOM 0 HB3 LYS A 47 -3.104 -6.301 -11.050 1.00 0.00 H new ATOM 0 HG2 LYS A 47 -3.104 -8.724 -10.074 1.00 0.00 H new ATOM 0 HG3 LYS A 47 -3.431 -7.977 -8.523 1.00 0.00 H new ATOM 0 HD2 LYS A 47 -5.124 -7.246 -10.916 1.00 0.00 H new ATOM 0 HD3 LYS A 47 -5.420 -8.760 -10.085 1.00 0.00 H new ATOM 0 HE2 LYS A 47 -6.915 -6.999 -9.241 1.00 0.00 H new ATOM 0 HE3 LYS A 47 -5.848 -7.565 -7.971 1.00 0.00 H new ATOM 0 HZ1 LYS A 47 -6.166 -5.095 -8.184 1.00 0.00 H new ATOM 0 HZ2 LYS A 47 -4.561 -5.639 -8.089 1.00 0.00 H new ATOM 0 HZ3 LYS A 47 -5.212 -5.170 -9.586 1.00 0.00 H new ATOM 186 N ASP A 48 -0.724 -4.455 -9.978 1.00 0.00 N ATOM 187 CA ASP A 48 -0.671 -3.140 -10.618 1.00 0.00 C ATOM 188 C ASP A 48 -0.732 -1.952 -9.606 1.00 0.00 C ATOM 189 O ASP A 48 -1.259 -0.876 -9.908 1.00 0.00 O ATOM 190 CB ASP A 48 -1.811 -3.136 -11.662 1.00 0.00 C ATOM 191 CG ASP A 48 -1.918 -1.849 -12.446 1.00 0.00 C ATOM 192 OD1 ASP A 48 -0.883 -1.234 -12.767 1.00 0.00 O ATOM 193 OD2 ASP A 48 -3.052 -1.344 -12.581 1.00 0.00 O ATOM 0 H ASP A 48 -0.892 -4.406 -8.973 1.00 0.00 H new ATOM 0 HA ASP A 48 0.292 -2.980 -11.104 1.00 0.00 H new ATOM 0 HB2 ASP A 48 -1.657 -3.962 -12.357 1.00 0.00 H new ATOM 0 HB3 ASP A 48 -2.757 -3.320 -11.153 1.00 0.00 H new ATOM 197 N CYS A 49 -0.199 -2.127 -8.386 1.00 0.00 N ATOM 198 CA CYS A 49 -0.103 -1.071 -7.357 1.00 0.00 C ATOM 199 C CYS A 49 -1.416 -0.266 -7.145 1.00 0.00 C ATOM 200 O CYS A 49 -1.439 0.960 -7.200 1.00 0.00 O ATOM 201 CB CYS A 49 1.188 -0.226 -7.547 1.00 0.00 C ATOM 202 SG CYS A 49 2.380 -0.209 -6.159 1.00 0.00 S ATOM 0 H CYS A 49 0.185 -3.021 -8.079 1.00 0.00 H new ATOM 0 HA CYS A 49 0.009 -1.562 -6.390 1.00 0.00 H new ATOM 0 HB2 CYS A 49 1.705 -0.592 -8.434 1.00 0.00 H new ATOM 0 HB3 CYS A 49 0.893 0.803 -7.753 1.00 0.00 H new ATOM 206 N VAL A 50 -2.515 -0.972 -6.846 1.00 0.00 N ATOM 207 CA VAL A 50 -3.923 -0.537 -6.729 1.00 0.00 C ATOM 208 C VAL A 50 -4.224 0.866 -6.215 1.00 0.00 C ATOM 209 O VAL A 50 -5.266 1.431 -6.544 1.00 0.00 O ATOM 210 CB VAL A 50 -4.769 -1.562 -5.923 1.00 0.00 C ATOM 211 CG1 VAL A 50 -5.119 -2.664 -6.927 1.00 0.00 C ATOM 212 CG2 VAL A 50 -4.128 -2.001 -4.624 1.00 0.00 C ATOM 0 H VAL A 50 -2.436 -1.972 -6.659 1.00 0.00 H new ATOM 0 HA VAL A 50 -4.208 -0.492 -7.780 1.00 0.00 H new ATOM 0 HB VAL A 50 -5.688 -1.127 -5.530 1.00 0.00 H new ATOM 0 HG11 VAL A 50 -5.718 -3.429 -6.433 1.00 0.00 H new ATOM 0 HG12 VAL A 50 -5.686 -2.236 -7.754 1.00 0.00 H new ATOM 0 HG13 VAL A 50 -4.202 -3.112 -7.310 1.00 0.00 H new ATOM 0 HG21 VAL A 50 -4.779 -2.716 -4.120 1.00 0.00 H new ATOM 0 HG22 VAL A 50 -3.167 -2.471 -4.833 1.00 0.00 H new ATOM 0 HG23 VAL A 50 -3.976 -1.133 -3.982 1.00 0.00 H new ATOM 222 N CYS A 51 -3.350 1.408 -5.385 1.00 0.00 N ATOM 223 CA CYS A 51 -3.545 2.718 -4.765 1.00 0.00 C ATOM 224 C CYS A 51 -3.156 3.850 -5.717 1.00 0.00 C ATOM 225 O CYS A 51 -3.639 4.967 -5.596 1.00 0.00 O ATOM 226 CB CYS A 51 -2.737 2.792 -3.468 1.00 0.00 C ATOM 227 SG CYS A 51 -2.493 1.156 -2.731 1.00 0.00 S ATOM 0 H CYS A 51 -2.477 0.953 -5.117 1.00 0.00 H new ATOM 0 HA CYS A 51 -4.603 2.842 -4.535 1.00 0.00 H new ATOM 0 HB2 CYS A 51 -1.768 3.248 -3.670 1.00 0.00 H new ATOM 0 HB3 CYS A 51 -3.251 3.438 -2.756 1.00 0.00 H new ATOM 231 N LYS A 52 -2.225 3.552 -6.619 1.00 0.00 N ATOM 232 CA LYS A 52 -1.660 4.439 -7.630 1.00 0.00 C ATOM 233 C LYS A 52 -1.298 5.858 -7.155 1.00 0.00 C ATOM 234 O LYS A 52 -1.291 6.799 -7.944 1.00 0.00 O ATOM 235 CB LYS A 52 -2.534 4.419 -8.888 1.00 0.00 C ATOM 236 CG LYS A 52 -2.631 2.992 -9.441 1.00 0.00 C ATOM 237 CD LYS A 52 -3.298 3.036 -10.819 1.00 0.00 C ATOM 238 CE LYS A 52 -3.465 1.642 -11.431 1.00 0.00 C ATOM 239 NZ LYS A 52 -2.175 0.961 -11.659 1.00 0.00 N ATOM 0 H LYS A 52 -1.817 2.618 -6.665 1.00 0.00 H new ATOM 0 HA LYS A 52 -0.679 4.031 -7.875 1.00 0.00 H new ATOM 0 HB2 LYS A 52 -3.530 4.795 -8.654 1.00 0.00 H new ATOM 0 HB3 LYS A 52 -2.112 5.082 -9.643 1.00 0.00 H new ATOM 0 HG2 LYS A 52 -1.638 2.549 -9.517 1.00 0.00 H new ATOM 0 HG3 LYS A 52 -3.209 2.364 -8.763 1.00 0.00 H new ATOM 0 HD2 LYS A 52 -4.275 3.511 -10.732 1.00 0.00 H new ATOM 0 HD3 LYS A 52 -2.701 3.655 -11.489 1.00 0.00 H new ATOM 0 HE2 LYS A 52 -4.082 1.032 -10.771 1.00 0.00 H new ATOM 0 HE3 LYS A 52 -3.999 1.727 -12.378 1.00 0.00 H new ATOM 0 HZ1 LYS A 52 -2.249 0.347 -12.495 1.00 0.00 H new ATOM 0 HZ2 LYS A 52 -1.431 1.670 -11.815 1.00 0.00 H new ATOM 0 HZ3 LYS A 52 -1.935 0.385 -10.827 1.00 0.00 H new ATOM 249 N GLY A 53 -0.858 5.989 -5.899 1.00 0.00 N ATOM 250 CA GLY A 53 -0.119 7.162 -5.436 1.00 0.00 C ATOM 251 C GLY A 53 1.152 7.395 -6.262 1.00 0.00 C ATOM 252 O GLY A 53 1.493 8.527 -6.595 1.00 0.00 O ATOM 0 H GLY A 53 -1.006 5.284 -5.177 1.00 0.00 H new ATOM 0 HA2 GLY A 53 -0.759 8.042 -5.497 1.00 0.00 H new ATOM 0 HA3 GLY A 53 0.147 7.033 -4.387 1.00 0.00 H new ATOM 256 N GLY A 54 1.847 6.299 -6.591 1.00 0.00 N ATOM 257 CA GLY A 54 3.029 6.274 -7.444 1.00 0.00 C ATOM 258 C GLY A 54 4.082 5.328 -6.868 1.00 0.00 C ATOM 259 O GLY A 54 4.331 4.260 -7.421 1.00 0.00 O ATOM 0 H GLY A 54 1.586 5.372 -6.254 1.00 0.00 H new ATOM 0 HA2 GLY A 54 2.753 5.953 -8.449 1.00 0.00 H new ATOM 0 HA3 GLY A 54 3.443 7.279 -7.532 1.00 0.00 H new ATOM 263 N GLU A 55 4.659 5.729 -5.734 1.00 0.00 N ATOM 264 CA GLU A 55 5.690 5.003 -5.009 1.00 0.00 C ATOM 265 C GLU A 55 5.412 5.179 -3.507 1.00 0.00 C ATOM 266 O GLU A 55 4.405 4.683 -3.004 1.00 0.00 O ATOM 267 CB GLU A 55 7.058 5.558 -5.439 1.00 0.00 C ATOM 268 CG GLU A 55 7.453 5.154 -6.869 1.00 0.00 C ATOM 269 CD GLU A 55 8.870 5.596 -7.215 1.00 0.00 C ATOM 270 OE1 GLU A 55 9.793 5.128 -6.514 1.00 0.00 O ATOM 271 OE2 GLU A 55 8.999 6.396 -8.166 1.00 0.00 O ATOM 0 H GLU A 55 4.406 6.607 -5.281 1.00 0.00 H new ATOM 0 HA GLU A 55 5.690 3.935 -5.227 1.00 0.00 H new ATOM 0 HB2 GLU A 55 7.041 6.645 -5.367 1.00 0.00 H new ATOM 0 HB3 GLU A 55 7.821 5.205 -4.745 1.00 0.00 H new ATOM 0 HG2 GLU A 55 7.374 4.072 -6.975 1.00 0.00 H new ATOM 0 HG3 GLU A 55 6.752 5.596 -7.577 1.00 0.00 H new ATOM 276 N ALA A 56 6.223 5.977 -2.805 1.00 0.00 N ATOM 277 CA ALA A 56 5.764 6.635 -1.588 1.00 0.00 C ATOM 278 C ALA A 56 4.621 7.594 -1.952 1.00 0.00 C ATOM 279 O ALA A 56 4.775 8.427 -2.844 1.00 0.00 O ATOM 280 CB ALA A 56 6.933 7.387 -0.945 1.00 0.00 C ATOM 0 H ALA A 56 7.190 6.179 -3.059 1.00 0.00 H new ATOM 0 HA ALA A 56 5.396 5.903 -0.869 1.00 0.00 H new ATOM 0 HB1 ALA A 56 6.592 7.880 -0.035 1.00 0.00 H new ATOM 0 HB2 ALA A 56 7.728 6.683 -0.700 1.00 0.00 H new ATOM 0 HB3 ALA A 56 7.312 8.134 -1.642 1.00 0.00 H new ATOM 286 N ALA A 57 3.471 7.453 -1.296 1.00 0.00 N ATOM 287 CA ALA A 57 2.314 8.328 -1.460 1.00 0.00 C ATOM 288 C ALA A 57 2.283 9.421 -0.378 1.00 0.00 C ATOM 289 O ALA A 57 1.696 10.478 -0.597 1.00 0.00 O ATOM 290 CB ALA A 57 1.059 7.457 -1.447 1.00 0.00 C ATOM 0 H ALA A 57 3.315 6.707 -0.618 1.00 0.00 H new ATOM 0 HA ALA A 57 2.371 8.858 -2.411 1.00 0.00 H new ATOM 0 HB1 ALA A 57 0.178 8.087 -1.568 1.00 0.00 H new ATOM 0 HB2 ALA A 57 1.106 6.738 -2.265 1.00 0.00 H new ATOM 0 HB3 ALA A 57 0.996 6.924 -0.499 1.00 0.00 H new ATOM 296 N GLU A 58 2.945 9.157 0.756 1.00 0.00 N ATOM 297 CA GLU A 58 3.181 10.025 1.898 1.00 0.00 C ATOM 298 C GLU A 58 2.027 10.004 2.910 1.00 0.00 C ATOM 299 O GLU A 58 0.858 10.156 2.560 1.00 0.00 O ATOM 300 CB GLU A 58 3.609 11.427 1.458 1.00 0.00 C ATOM 301 CG GLU A 58 4.241 12.208 2.623 1.00 0.00 C ATOM 302 CD GLU A 58 4.769 13.570 2.192 1.00 0.00 C ATOM 303 OE1 GLU A 58 5.885 13.591 1.630 1.00 0.00 O ATOM 304 OE2 GLU A 58 4.054 14.563 2.448 1.00 0.00 O ATOM 0 H GLU A 58 3.366 8.240 0.902 1.00 0.00 H new ATOM 0 HA GLU A 58 4.028 9.618 2.450 1.00 0.00 H new ATOM 0 HB2 GLU A 58 4.323 11.351 0.638 1.00 0.00 H new ATOM 0 HB3 GLU A 58 2.744 11.972 1.079 1.00 0.00 H new ATOM 0 HG2 GLU A 58 3.500 12.342 3.411 1.00 0.00 H new ATOM 0 HG3 GLU A 58 5.057 11.623 3.048 1.00 0.00 H new ATOM 309 N ALA A 59 2.376 9.783 4.180 1.00 0.00 N ATOM 310 CA ALA A 59 1.453 9.681 5.306 1.00 0.00 C ATOM 311 C ALA A 59 0.451 8.524 5.147 1.00 0.00 C ATOM 312 O ALA A 59 -0.725 8.651 5.482 1.00 0.00 O ATOM 313 CB ALA A 59 0.778 11.034 5.561 1.00 0.00 C ATOM 0 H ALA A 59 3.350 9.666 4.460 1.00 0.00 H new ATOM 0 HA ALA A 59 2.030 9.429 6.196 1.00 0.00 H new ATOM 0 HB1 ALA A 59 0.092 10.945 6.403 1.00 0.00 H new ATOM 0 HB2 ALA A 59 1.537 11.782 5.789 1.00 0.00 H new ATOM 0 HB3 ALA A 59 0.224 11.338 4.672 1.00 0.00 H new ATOM 319 N GLU A 60 0.936 7.360 4.704 1.00 0.00 N ATOM 320 CA GLU A 60 0.156 6.154 4.484 1.00 0.00 C ATOM 321 C GLU A 60 -0.543 5.607 5.733 1.00 0.00 C ATOM 322 O GLU A 60 -1.440 4.768 5.619 1.00 0.00 O ATOM 323 CB GLU A 60 1.087 5.127 3.832 1.00 0.00 C ATOM 324 CG GLU A 60 1.493 5.543 2.398 1.00 0.00 C ATOM 325 CD GLU A 60 2.756 6.396 2.292 1.00 0.00 C ATOM 326 OE1 GLU A 60 3.179 6.962 3.322 1.00 0.00 O ATOM 327 OE2 GLU A 60 3.279 6.476 1.159 1.00 0.00 O ATOM 0 H GLU A 60 1.924 7.235 4.482 1.00 0.00 H new ATOM 0 HA GLU A 60 -0.680 6.394 3.827 1.00 0.00 H new ATOM 0 HB2 GLU A 60 1.982 5.010 4.443 1.00 0.00 H new ATOM 0 HB3 GLU A 60 0.592 4.156 3.802 1.00 0.00 H new ATOM 0 HG2 GLU A 60 1.634 4.641 1.803 1.00 0.00 H new ATOM 0 HG3 GLU A 60 0.666 6.093 1.950 1.00 0.00 H new ATOM 332 N ALA A 61 -0.080 5.998 6.926 1.00 0.00 N ATOM 333 CA ALA A 61 -0.571 5.517 8.218 1.00 0.00 C ATOM 334 C ALA A 61 -0.581 3.989 8.341 1.00 0.00 C ATOM 335 O ALA A 61 -1.222 3.443 9.234 1.00 0.00 O ATOM 336 CB ALA A 61 -1.963 6.103 8.471 1.00 0.00 C ATOM 0 H ALA A 61 0.672 6.681 7.019 1.00 0.00 H new ATOM 0 HA ALA A 61 0.125 5.860 8.983 1.00 0.00 H new ATOM 0 HB1 ALA A 61 -2.337 5.750 9.432 1.00 0.00 H new ATOM 0 HB2 ALA A 61 -1.903 7.191 8.483 1.00 0.00 H new ATOM 0 HB3 ALA A 61 -2.641 5.785 7.679 1.00 0.00 H new ATOM 342 N GLU A 62 0.119 3.317 7.423 1.00 0.00 N ATOM 343 CA GLU A 62 0.261 1.875 7.338 1.00 0.00 C ATOM 344 C GLU A 62 -1.062 1.199 6.944 1.00 0.00 C ATOM 345 O GLU A 62 -1.237 0.001 7.155 1.00 0.00 O ATOM 346 CB GLU A 62 0.892 1.334 8.631 1.00 0.00 C ATOM 347 CG GLU A 62 2.053 2.239 9.092 1.00 0.00 C ATOM 348 CD GLU A 62 2.847 1.632 10.240 1.00 0.00 C ATOM 349 OE1 GLU A 62 3.702 0.771 9.944 1.00 0.00 O ATOM 350 OE2 GLU A 62 2.586 2.046 11.390 1.00 0.00 O ATOM 0 H GLU A 62 0.627 3.799 6.681 1.00 0.00 H new ATOM 0 HA GLU A 62 0.948 1.622 6.531 1.00 0.00 H new ATOM 0 HB2 GLU A 62 0.136 1.277 9.414 1.00 0.00 H new ATOM 0 HB3 GLU A 62 1.258 0.320 8.467 1.00 0.00 H new ATOM 0 HG2 GLU A 62 2.721 2.424 8.251 1.00 0.00 H new ATOM 0 HG3 GLU A 62 1.655 3.205 9.401 1.00 0.00 H new ATOM 355 N LYS A 63 -1.995 1.967 6.356 1.00 0.00 N ATOM 356 CA LYS A 63 -3.284 1.441 5.916 1.00 0.00 C ATOM 357 C LYS A 63 -4.003 2.346 4.909 1.00 0.00 C ATOM 358 O LYS A 63 -4.454 3.444 5.233 1.00 0.00 O ATOM 359 CB LYS A 63 -4.197 1.052 7.095 1.00 0.00 C ATOM 360 CG LYS A 63 -4.197 1.988 8.309 1.00 0.00 C ATOM 361 CD LYS A 63 -4.995 3.300 8.219 1.00 0.00 C ATOM 362 CE LYS A 63 -6.490 3.145 7.875 1.00 0.00 C ATOM 363 NZ LYS A 63 -6.751 3.186 6.418 1.00 0.00 N ATOM 0 H LYS A 63 -1.871 2.963 6.176 1.00 0.00 H new ATOM 0 HA LYS A 63 -3.049 0.523 5.377 1.00 0.00 H new ATOM 0 HB2 LYS A 63 -5.219 0.979 6.723 1.00 0.00 H new ATOM 0 HB3 LYS A 63 -3.909 0.057 7.434 1.00 0.00 H new ATOM 0 HG2 LYS A 63 -4.577 1.426 9.162 1.00 0.00 H new ATOM 0 HG3 LYS A 63 -3.161 2.244 8.532 1.00 0.00 H new ATOM 0 HD2 LYS A 63 -4.912 3.822 9.172 1.00 0.00 H new ATOM 0 HD3 LYS A 63 -4.531 3.936 7.466 1.00 0.00 H new ATOM 0 HE2 LYS A 63 -6.855 2.200 8.278 1.00 0.00 H new ATOM 0 HE3 LYS A 63 -7.055 3.939 8.363 1.00 0.00 H new ATOM 0 HZ1 LYS A 63 -7.589 3.773 6.232 1.00 0.00 H new ATOM 0 HZ2 LYS A 63 -5.928 3.593 5.929 1.00 0.00 H new ATOM 0 HZ3 LYS A 63 -6.919 2.221 6.068 1.00 0.00 H new ATOM 373 N CYS A 64 -4.235 1.819 3.709 1.00 0.00 N ATOM 374 CA CYS A 64 -5.351 2.221 2.858 1.00 0.00 C ATOM 375 C CYS A 64 -6.613 1.460 3.299 1.00 0.00 C ATOM 376 O CYS A 64 -7.043 1.551 4.456 1.00 0.00 O ATOM 377 CB CYS A 64 -4.995 2.081 1.358 1.00 0.00 C ATOM 378 SG CYS A 64 -4.127 0.550 0.983 1.00 0.00 S ATOM 0 H CYS A 64 -3.648 1.094 3.297 1.00 0.00 H new ATOM 0 HA CYS A 64 -5.566 3.283 2.981 1.00 0.00 H new ATOM 0 HB2 CYS A 64 -5.910 2.128 0.767 1.00 0.00 H new ATOM 0 HB3 CYS A 64 -4.377 2.926 1.056 1.00 0.00 H new ATOM 382 N SER A 65 -7.213 0.713 2.380 1.00 0.00 N ATOM 383 CA SER A 65 -8.575 0.178 2.419 1.00 0.00 C ATOM 384 C SER A 65 -8.864 -0.706 1.195 1.00 0.00 C ATOM 385 O SER A 65 -9.547 -1.714 1.334 1.00 0.00 O ATOM 386 CB SER A 65 -9.604 1.316 2.500 1.00 0.00 C ATOM 387 OG SER A 65 -9.647 1.870 3.801 1.00 0.00 O ATOM 0 H SER A 65 -6.728 0.444 1.524 1.00 0.00 H new ATOM 0 HA SER A 65 -8.659 -0.439 3.314 1.00 0.00 H new ATOM 0 HB2 SER A 65 -9.350 2.093 1.779 1.00 0.00 H new ATOM 0 HB3 SER A 65 -10.590 0.939 2.229 1.00 0.00 H new ATOM 0 HG SER A 65 -8.795 1.704 4.256 1.00 0.00 H new ATOM 392 N CYS A 66 -8.326 -0.367 0.009 1.00 0.00 N ATOM 393 CA CYS A 66 -8.474 -1.220 -1.179 1.00 0.00 C ATOM 394 C CYS A 66 -7.798 -2.559 -0.946 1.00 0.00 C ATOM 395 O CYS A 66 -8.358 -3.630 -1.159 1.00 0.00 O ATOM 396 CB CYS A 66 -7.935 -0.572 -2.472 1.00 0.00 C ATOM 397 SG CYS A 66 -6.482 0.525 -2.343 1.00 0.00 S ATOM 0 H CYS A 66 -7.789 0.486 -0.149 1.00 0.00 H new ATOM 0 HA CYS A 66 -9.545 -1.361 -1.327 1.00 0.00 H new ATOM 0 HB2 CYS A 66 -7.687 -1.373 -3.168 1.00 0.00 H new ATOM 0 HB3 CYS A 66 -8.746 0.001 -2.921 1.00 0.00 H new ATOM 401 N CYS A 67 -6.549 -2.470 -0.514 1.00 0.00 N ATOM 402 CA CYS A 67 -5.740 -3.652 -0.334 1.00 0.00 C ATOM 403 C CYS A 67 -6.170 -4.567 0.798 1.00 0.00 C ATOM 404 O CYS A 67 -5.923 -5.767 0.763 1.00 0.00 O ATOM 405 CB CYS A 67 -4.321 -3.230 -0.113 1.00 0.00 C ATOM 406 SG CYS A 67 -3.735 -2.503 -1.603 1.00 0.00 S ATOM 0 H CYS A 67 -6.081 -1.593 -0.284 1.00 0.00 H new ATOM 0 HA CYS A 67 -5.863 -4.241 -1.243 1.00 0.00 H new ATOM 0 HB2 CYS A 67 -4.259 -2.517 0.709 1.00 0.00 H new ATOM 0 HB3 CYS A 67 -3.706 -4.087 0.161 1.00 0.00 H new ATOM 410 N GLN A 68 -6.754 -3.974 1.823 1.00 0.00 N ATOM 411 CA GLN A 68 -7.455 -4.693 2.876 1.00 0.00 C ATOM 412 C GLN A 68 -8.572 -5.576 2.282 1.00 0.00 C ATOM 413 O GLN A 68 -8.379 -6.752 1.949 1.00 0.00 O ATOM 414 CB GLN A 68 -8.026 -3.688 3.889 1.00 0.00 C ATOM 415 CG GLN A 68 -6.974 -2.750 4.512 1.00 0.00 C ATOM 416 CD GLN A 68 -7.494 -2.092 5.791 1.00 0.00 C ATOM 417 OE1 GLN A 68 -7.834 -2.777 6.745 1.00 0.00 O ATOM 418 NE2 GLN A 68 -7.578 -0.769 5.868 1.00 0.00 N ATOM 0 H GLN A 68 -6.756 -2.962 1.951 1.00 0.00 H new ATOM 0 HA GLN A 68 -6.754 -5.351 3.390 1.00 0.00 H new ATOM 0 HB2 GLN A 68 -8.787 -3.084 3.395 1.00 0.00 H new ATOM 0 HB3 GLN A 68 -8.524 -4.238 4.688 1.00 0.00 H new ATOM 0 HG2 GLN A 68 -6.069 -3.315 4.735 1.00 0.00 H new ATOM 0 HG3 GLN A 68 -6.700 -1.980 3.791 1.00 0.00 H new ATOM 0 HE21 GLN A 68 -7.296 -0.193 5.075 1.00 0.00 H new ATOM 0 HE22 GLN A 68 -7.925 -0.329 6.720 1.00 0.00 H new TER 425 GLN A 68 HETATM 426 CD CD A 69 1.568 -0.660 -3.838 1.00 0.00 CD HETATM 427 CD CD A 70 -0.556 1.167 -1.179 1.00 0.00 CD HETATM 428 CD CD A 71 -1.233 -2.503 -1.751 1.00 0.00 CD HETATM 429 CD CD A 72 -4.224 -0.066 -1.428 1.00 0.00 CD