USER MOD reduce.3.24.130724 H: found=0, std=0, add=223, rem=0, adj=6 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+ 176:sc= 0 (180deg=-0.019) USER MOD Single : A 33 SER OG : rot -148:sc= 0.0158 USER MOD Single : A 36 SER OG : rot 13:sc= 0.791 USER MOD Single : A 44 LYS NZ :NH3+ 161:sc= 3.22 (180deg=2.02) USER MOD Single : A 47 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 52 LYS NZ :NH3+ -150:sc= 1.26 (180deg=1.05) USER MOD Single : A 63 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 65 SER OG : rot 180:sc= 0.0142 USER MOD Single : A 68 GLN : amide:sc= 0.411! X(o=0.41!,f=-0.084) USER MOD ----------------------------------------------------------------- ATOM 1 N LYS A 32 7.130 -3.747 3.715 1.00 0.00 N ATOM 2 CA LYS A 32 8.150 -4.201 2.777 1.00 0.00 C ATOM 3 C LYS A 32 7.525 -4.521 1.409 1.00 0.00 C ATOM 4 O LYS A 32 7.698 -5.604 0.856 1.00 0.00 O ATOM 5 CB LYS A 32 8.917 -5.377 3.412 1.00 0.00 C ATOM 6 CG LYS A 32 10.384 -5.491 2.969 1.00 0.00 C ATOM 7 CD LYS A 32 10.536 -5.784 1.469 1.00 0.00 C ATOM 8 CE LYS A 32 11.987 -6.048 1.052 1.00 0.00 C ATOM 9 NZ LYS A 32 12.469 -7.355 1.547 1.00 0.00 N ATOM 0 HA LYS A 32 8.876 -3.413 2.579 1.00 0.00 H new ATOM 0 HB2 LYS A 32 8.885 -5.273 4.497 1.00 0.00 H new ATOM 0 HB3 LYS A 32 8.403 -6.306 3.166 1.00 0.00 H new ATOM 0 HG2 LYS A 32 10.903 -4.562 3.207 1.00 0.00 H new ATOM 0 HG3 LYS A 32 10.870 -6.283 3.539 1.00 0.00 H new ATOM 0 HD2 LYS A 32 9.927 -6.650 1.210 1.00 0.00 H new ATOM 0 HD3 LYS A 32 10.148 -4.940 0.899 1.00 0.00 H new ATOM 0 HE2 LYS A 32 12.064 -6.020 -0.035 1.00 0.00 H new ATOM 0 HE3 LYS A 32 12.627 -5.254 1.438 1.00 0.00 H new ATOM 0 HZ1 LYS A 32 13.430 -7.529 1.189 1.00 0.00 H new ATOM 0 HZ2 LYS A 32 12.483 -7.349 2.587 1.00 0.00 H new ATOM 0 HZ3 LYS A 32 11.834 -8.108 1.214 1.00 0.00 H new ATOM 19 N SER A 33 6.767 -3.561 0.876 1.00 0.00 N ATOM 20 CA SER A 33 5.909 -3.734 -0.287 1.00 0.00 C ATOM 21 C SER A 33 6.449 -3.086 -1.566 1.00 0.00 C ATOM 22 O SER A 33 6.943 -3.765 -2.466 1.00 0.00 O ATOM 23 CB SER A 33 4.503 -3.248 0.132 1.00 0.00 C ATOM 24 OG SER A 33 4.339 -1.835 0.149 1.00 0.00 O ATOM 0 H SER A 33 6.736 -2.615 1.257 1.00 0.00 H new ATOM 0 HA SER A 33 5.870 -4.784 -0.576 1.00 0.00 H new ATOM 0 HB2 SER A 33 3.768 -3.676 -0.550 1.00 0.00 H new ATOM 0 HB3 SER A 33 4.281 -3.637 1.126 1.00 0.00 H new ATOM 0 HG SER A 33 3.702 -1.588 0.851 1.00 0.00 H new ATOM 29 N CYS A 34 6.303 -1.769 -1.637 1.00 0.00 N ATOM 30 CA CYS A 34 6.241 -0.949 -2.852 1.00 0.00 C ATOM 31 C CYS A 34 5.772 0.460 -2.491 1.00 0.00 C ATOM 32 O CYS A 34 6.251 1.445 -3.046 1.00 0.00 O ATOM 33 CB CYS A 34 5.328 -1.604 -3.917 1.00 0.00 C ATOM 34 SG CYS A 34 3.697 -2.111 -3.268 1.00 0.00 S ATOM 0 H CYS A 34 6.219 -1.202 -0.793 1.00 0.00 H new ATOM 0 HA CYS A 34 7.236 -0.879 -3.291 1.00 0.00 H new ATOM 0 HB2 CYS A 34 5.181 -0.903 -4.739 1.00 0.00 H new ATOM 0 HB3 CYS A 34 5.833 -2.477 -4.330 1.00 0.00 H new ATOM 38 N CYS A 35 4.848 0.521 -1.534 1.00 0.00 N ATOM 39 CA CYS A 35 4.232 1.711 -0.977 1.00 0.00 C ATOM 40 C CYS A 35 4.648 1.940 0.491 1.00 0.00 C ATOM 41 O CYS A 35 5.543 1.292 1.027 1.00 0.00 O ATOM 42 CB CYS A 35 2.741 1.398 -0.987 1.00 0.00 C ATOM 43 SG CYS A 35 1.855 1.467 -2.544 1.00 0.00 S ATOM 0 H CYS A 35 4.487 -0.328 -1.099 1.00 0.00 H new ATOM 0 HA CYS A 35 4.519 2.597 -1.544 1.00 0.00 H new ATOM 0 HB2 CYS A 35 2.611 0.396 -0.577 1.00 0.00 H new ATOM 0 HB3 CYS A 35 2.254 2.089 -0.299 1.00 0.00 H new ATOM 47 N SER A 36 3.885 2.778 1.200 1.00 0.00 N ATOM 48 CA SER A 36 3.711 2.678 2.653 1.00 0.00 C ATOM 49 C SER A 36 2.255 2.962 3.078 1.00 0.00 C ATOM 50 O SER A 36 1.988 3.871 3.862 1.00 0.00 O ATOM 51 CB SER A 36 4.745 3.558 3.362 1.00 0.00 C ATOM 52 OG SER A 36 6.041 3.039 3.114 1.00 0.00 O ATOM 0 H SER A 36 3.367 3.550 0.779 1.00 0.00 H new ATOM 0 HA SER A 36 3.897 1.651 2.966 1.00 0.00 H new ATOM 0 HB2 SER A 36 4.675 4.585 3.002 1.00 0.00 H new ATOM 0 HB3 SER A 36 4.548 3.582 4.434 1.00 0.00 H new ATOM 0 HG SER A 36 5.996 2.380 2.390 1.00 0.00 H new ATOM 57 N CYS A 37 1.318 2.153 2.559 1.00 0.00 N ATOM 58 CA CYS A 37 -0.096 2.084 2.980 1.00 0.00 C ATOM 59 C CYS A 37 -0.651 0.655 3.118 1.00 0.00 C ATOM 60 O CYS A 37 -1.849 0.482 3.345 1.00 0.00 O ATOM 61 CB CYS A 37 -1.016 2.927 2.074 1.00 0.00 C ATOM 62 SG CYS A 37 -0.462 3.152 0.349 1.00 0.00 S ATOM 0 H CYS A 37 1.530 1.501 1.804 1.00 0.00 H new ATOM 0 HA CYS A 37 -0.096 2.513 3.982 1.00 0.00 H new ATOM 0 HB2 CYS A 37 -2.002 2.462 2.059 1.00 0.00 H new ATOM 0 HB3 CYS A 37 -1.134 3.911 2.527 1.00 0.00 H new ATOM 66 N CYS A 38 0.187 -0.362 2.944 1.00 0.00 N ATOM 67 CA CYS A 38 -0.198 -1.730 2.668 1.00 0.00 C ATOM 68 C CYS A 38 1.075 -2.586 2.792 1.00 0.00 C ATOM 69 O CYS A 38 2.172 -2.058 2.587 1.00 0.00 O ATOM 70 CB CYS A 38 -0.885 -1.754 1.315 1.00 0.00 C ATOM 71 SG CYS A 38 0.041 -0.933 0.002 1.00 0.00 S ATOM 0 H CYS A 38 1.199 -0.243 2.995 1.00 0.00 H new ATOM 0 HA CYS A 38 -0.920 -2.151 3.368 1.00 0.00 H new ATOM 0 HB2 CYS A 38 -1.060 -2.791 1.027 1.00 0.00 H new ATOM 0 HB3 CYS A 38 -1.862 -1.279 1.407 1.00 0.00 H new ATOM 75 N PRO A 39 0.943 -3.853 3.216 1.00 0.00 N ATOM 76 CA PRO A 39 1.935 -4.526 4.047 1.00 0.00 C ATOM 77 C PRO A 39 3.237 -4.837 3.306 1.00 0.00 C ATOM 78 O PRO A 39 4.329 -4.460 3.726 1.00 0.00 O ATOM 79 CB PRO A 39 1.233 -5.808 4.532 1.00 0.00 C ATOM 80 CG PRO A 39 0.133 -6.078 3.500 1.00 0.00 C ATOM 81 CD PRO A 39 -0.251 -4.673 3.057 1.00 0.00 C ATOM 0 HA PRO A 39 2.252 -3.886 4.870 1.00 0.00 H new ATOM 0 HB2 PRO A 39 1.932 -6.642 4.590 1.00 0.00 H new ATOM 0 HB3 PRO A 39 0.813 -5.674 5.529 1.00 0.00 H new ATOM 0 HG2 PRO A 39 0.496 -6.681 2.668 1.00 0.00 H new ATOM 0 HG3 PRO A 39 -0.711 -6.612 3.936 1.00 0.00 H new ATOM 0 HD2 PRO A 39 -0.589 -4.671 2.021 1.00 0.00 H new ATOM 0 HD3 PRO A 39 -1.072 -4.286 3.661 1.00 0.00 H new ATOM 86 N ALA A 40 3.088 -5.592 2.219 1.00 0.00 N ATOM 87 CA ALA A 40 4.125 -6.319 1.491 1.00 0.00 C ATOM 88 C ALA A 40 3.488 -7.348 0.561 1.00 0.00 C ATOM 89 O ALA A 40 3.928 -7.539 -0.569 1.00 0.00 O ATOM 90 CB ALA A 40 5.108 -6.997 2.437 1.00 0.00 C ATOM 0 H ALA A 40 2.170 -5.721 1.793 1.00 0.00 H new ATOM 0 HA ALA A 40 4.685 -5.596 0.898 1.00 0.00 H new ATOM 0 HB1 ALA A 40 5.864 -7.527 1.858 1.00 0.00 H new ATOM 0 HB2 ALA A 40 5.591 -6.245 3.061 1.00 0.00 H new ATOM 0 HB3 ALA A 40 4.574 -7.705 3.071 1.00 0.00 H new ATOM 96 N GLU A 41 2.429 -7.992 1.056 1.00 0.00 N ATOM 97 CA GLU A 41 1.767 -9.117 0.437 1.00 0.00 C ATOM 98 C GLU A 41 0.371 -8.746 -0.065 1.00 0.00 C ATOM 99 O GLU A 41 -0.382 -9.642 -0.439 1.00 0.00 O ATOM 100 CB GLU A 41 1.733 -10.261 1.462 1.00 0.00 C ATOM 101 CG GLU A 41 0.949 -9.908 2.741 1.00 0.00 C ATOM 102 CD GLU A 41 1.003 -11.038 3.759 1.00 0.00 C ATOM 103 OE1 GLU A 41 2.054 -11.136 4.427 1.00 0.00 O ATOM 104 OE2 GLU A 41 -0.004 -11.771 3.850 1.00 0.00 O ATOM 0 H GLU A 41 1.998 -7.722 1.940 1.00 0.00 H new ATOM 0 HA GLU A 41 2.317 -9.436 -0.448 1.00 0.00 H new ATOM 0 HB2 GLU A 41 1.285 -11.141 1.000 1.00 0.00 H new ATOM 0 HB3 GLU A 41 2.755 -10.528 1.732 1.00 0.00 H new ATOM 0 HG2 GLU A 41 1.360 -9.000 3.182 1.00 0.00 H new ATOM 0 HG3 GLU A 41 -0.089 -9.696 2.486 1.00 0.00 H new ATOM 109 N CYS A 42 -0.011 -7.453 -0.093 1.00 0.00 N ATOM 110 CA CYS A 42 -1.300 -7.091 -0.661 1.00 0.00 C ATOM 111 C CYS A 42 -1.511 -7.569 -2.112 1.00 0.00 C ATOM 112 O CYS A 42 -1.219 -6.887 -3.099 1.00 0.00 O ATOM 113 CB CYS A 42 -1.567 -5.603 -0.568 1.00 0.00 C ATOM 114 SG CYS A 42 -0.135 -4.713 -1.106 1.00 0.00 S ATOM 0 H CYS A 42 0.543 -6.673 0.262 1.00 0.00 H new ATOM 0 HA CYS A 42 -2.023 -7.625 -0.044 1.00 0.00 H new ATOM 0 HB2 CYS A 42 -2.426 -5.338 -1.184 1.00 0.00 H new ATOM 0 HB3 CYS A 42 -1.814 -5.330 0.458 1.00 0.00 H new ATOM 118 N GLU A 43 -2.215 -8.680 -2.194 1.00 0.00 N ATOM 119 CA GLU A 43 -2.827 -9.311 -3.357 1.00 0.00 C ATOM 120 C GLU A 43 -3.457 -8.319 -4.339 1.00 0.00 C ATOM 121 O GLU A 43 -3.565 -8.603 -5.531 1.00 0.00 O ATOM 122 CB GLU A 43 -3.840 -10.380 -2.923 1.00 0.00 C ATOM 123 CG GLU A 43 -4.548 -9.934 -1.643 1.00 0.00 C ATOM 124 CD GLU A 43 -5.947 -10.503 -1.457 1.00 0.00 C ATOM 125 OE1 GLU A 43 -6.171 -11.656 -1.877 1.00 0.00 O ATOM 126 OE2 GLU A 43 -6.778 -9.744 -0.910 1.00 0.00 O ATOM 0 H GLU A 43 -2.395 -9.228 -1.353 1.00 0.00 H new ATOM 0 HA GLU A 43 -2.015 -9.790 -3.904 1.00 0.00 H new ATOM 0 HB2 GLU A 43 -4.571 -10.545 -3.715 1.00 0.00 H new ATOM 0 HB3 GLU A 43 -3.331 -11.330 -2.756 1.00 0.00 H new ATOM 0 HG2 GLU A 43 -3.937 -10.222 -0.787 1.00 0.00 H new ATOM 0 HG3 GLU A 43 -4.610 -8.846 -1.639 1.00 0.00 H new ATOM 131 N LYS A 44 -3.873 -7.145 -3.854 1.00 0.00 N ATOM 132 CA LYS A 44 -4.363 -6.102 -4.720 1.00 0.00 C ATOM 133 C LYS A 44 -3.205 -5.411 -5.434 1.00 0.00 C ATOM 134 O LYS A 44 -3.215 -5.328 -6.662 1.00 0.00 O ATOM 135 CB LYS A 44 -5.206 -5.119 -3.912 1.00 0.00 C ATOM 136 CG LYS A 44 -6.570 -5.666 -3.476 1.00 0.00 C ATOM 137 CD LYS A 44 -6.474 -6.628 -2.294 1.00 0.00 C ATOM 138 CE LYS A 44 -7.815 -6.739 -1.553 1.00 0.00 C ATOM 139 NZ LYS A 44 -7.637 -7.366 -0.231 1.00 0.00 N ATOM 0 H LYS A 44 -3.875 -6.906 -2.862 1.00 0.00 H new ATOM 0 HA LYS A 44 -4.999 -6.537 -5.491 1.00 0.00 H new ATOM 0 HB2 LYS A 44 -4.646 -4.823 -3.025 1.00 0.00 H new ATOM 0 HB3 LYS A 44 -5.362 -4.219 -4.506 1.00 0.00 H new ATOM 0 HG2 LYS A 44 -7.221 -4.834 -3.209 1.00 0.00 H new ATOM 0 HG3 LYS A 44 -7.036 -6.178 -4.318 1.00 0.00 H new ATOM 0 HD2 LYS A 44 -6.169 -7.613 -2.648 1.00 0.00 H new ATOM 0 HD3 LYS A 44 -5.703 -6.284 -1.605 1.00 0.00 H new ATOM 0 HE2 LYS A 44 -8.252 -5.748 -1.433 1.00 0.00 H new ATOM 0 HE3 LYS A 44 -8.515 -7.326 -2.147 1.00 0.00 H new ATOM 0 HZ1 LYS A 44 -8.457 -7.147 0.370 1.00 0.00 H new ATOM 0 HZ2 LYS A 44 -7.556 -8.397 -0.344 1.00 0.00 H new ATOM 0 HZ3 LYS A 44 -6.772 -6.998 0.214 1.00 0.00 H new ATOM 149 N CYS A 45 -2.178 -4.958 -4.702 1.00 0.00 N ATOM 150 CA CYS A 45 -1.053 -4.308 -5.389 1.00 0.00 C ATOM 151 C CYS A 45 -0.346 -5.317 -6.286 1.00 0.00 C ATOM 152 O CYS A 45 0.161 -4.930 -7.337 1.00 0.00 O ATOM 153 CB CYS A 45 -0.050 -3.660 -4.430 1.00 0.00 C ATOM 154 SG CYS A 45 -0.344 -1.902 -4.005 1.00 0.00 S ATOM 0 H CYS A 45 -2.101 -5.023 -3.687 1.00 0.00 H new ATOM 0 HA CYS A 45 -1.472 -3.500 -5.988 1.00 0.00 H new ATOM 0 HB2 CYS A 45 -0.040 -4.237 -3.506 1.00 0.00 H new ATOM 0 HB3 CYS A 45 0.944 -3.743 -4.869 1.00 0.00 H new ATOM 158 N ALA A 46 -0.373 -6.599 -5.899 1.00 0.00 N ATOM 159 CA ALA A 46 0.171 -7.680 -6.717 1.00 0.00 C ATOM 160 C ALA A 46 -0.405 -7.713 -8.145 1.00 0.00 C ATOM 161 O ALA A 46 0.228 -8.261 -9.044 1.00 0.00 O ATOM 162 CB ALA A 46 -0.038 -9.016 -6.002 1.00 0.00 C ATOM 0 H ALA A 46 -0.772 -6.911 -5.013 1.00 0.00 H new ATOM 0 HA ALA A 46 1.238 -7.493 -6.838 1.00 0.00 H new ATOM 0 HB1 ALA A 46 0.368 -9.823 -6.612 1.00 0.00 H new ATOM 0 HB2 ALA A 46 0.473 -8.997 -5.039 1.00 0.00 H new ATOM 0 HB3 ALA A 46 -1.104 -9.181 -5.844 1.00 0.00 H new ATOM 168 N LYS A 47 -1.593 -7.133 -8.368 1.00 0.00 N ATOM 169 CA LYS A 47 -2.109 -6.906 -9.712 1.00 0.00 C ATOM 170 C LYS A 47 -1.364 -5.759 -10.414 1.00 0.00 C ATOM 171 O LYS A 47 -0.750 -5.959 -11.459 1.00 0.00 O ATOM 172 CB LYS A 47 -3.602 -6.591 -9.646 1.00 0.00 C ATOM 173 CG LYS A 47 -4.385 -7.703 -8.945 1.00 0.00 C ATOM 174 CD LYS A 47 -5.865 -7.576 -9.306 1.00 0.00 C ATOM 175 CE LYS A 47 -6.432 -6.215 -8.870 1.00 0.00 C ATOM 176 NZ LYS A 47 -7.878 -6.115 -9.148 1.00 0.00 N ATOM 0 H LYS A 47 -2.213 -6.813 -7.624 1.00 0.00 H new ATOM 0 HA LYS A 47 -1.951 -7.815 -10.292 1.00 0.00 H new ATOM 0 HB2 LYS A 47 -3.752 -5.650 -9.116 1.00 0.00 H new ATOM 0 HB3 LYS A 47 -3.990 -6.454 -10.655 1.00 0.00 H new ATOM 0 HG2 LYS A 47 -4.006 -8.679 -9.249 1.00 0.00 H new ATOM 0 HG3 LYS A 47 -4.254 -7.632 -7.865 1.00 0.00 H new ATOM 0 HD2 LYS A 47 -5.991 -7.697 -10.382 1.00 0.00 H new ATOM 0 HD3 LYS A 47 -6.428 -8.377 -8.827 1.00 0.00 H new ATOM 0 HE2 LYS A 47 -6.255 -6.071 -7.804 1.00 0.00 H new ATOM 0 HE3 LYS A 47 -5.904 -5.416 -9.392 1.00 0.00 H new ATOM 0 HZ1 LYS A 47 -8.227 -5.185 -8.841 1.00 0.00 H new ATOM 0 HZ2 LYS A 47 -8.044 -6.228 -10.168 1.00 0.00 H new ATOM 0 HZ3 LYS A 47 -8.384 -6.862 -8.630 1.00 0.00 H new ATOM 186 N ASP A 48 -1.499 -4.545 -9.869 1.00 0.00 N ATOM 187 CA ASP A 48 -1.208 -3.300 -10.567 1.00 0.00 C ATOM 188 C ASP A 48 -0.903 -2.123 -9.614 1.00 0.00 C ATOM 189 O ASP A 48 -1.147 -0.969 -9.969 1.00 0.00 O ATOM 190 CB ASP A 48 -2.415 -3.009 -11.479 1.00 0.00 C ATOM 191 CG ASP A 48 -3.708 -2.730 -10.723 1.00 0.00 C ATOM 192 OD1 ASP A 48 -3.766 -2.995 -9.504 1.00 0.00 O ATOM 193 OD2 ASP A 48 -4.633 -2.211 -11.389 1.00 0.00 O ATOM 0 H ASP A 48 -1.820 -4.404 -8.911 1.00 0.00 H new ATOM 0 HA ASP A 48 -0.295 -3.412 -11.152 1.00 0.00 H new ATOM 0 HB2 ASP A 48 -2.182 -2.151 -12.110 1.00 0.00 H new ATOM 0 HB3 ASP A 48 -2.570 -3.860 -12.142 1.00 0.00 H new ATOM 197 N CYS A 49 -0.368 -2.390 -8.412 1.00 0.00 N ATOM 198 CA CYS A 49 -0.087 -1.362 -7.396 1.00 0.00 C ATOM 199 C CYS A 49 -1.308 -0.459 -7.124 1.00 0.00 C ATOM 200 O CYS A 49 -1.208 0.762 -7.114 1.00 0.00 O ATOM 201 CB CYS A 49 1.259 -0.669 -7.723 1.00 0.00 C ATOM 202 SG CYS A 49 2.198 0.116 -6.344 1.00 0.00 S ATOM 0 H CYS A 49 -0.116 -3.333 -8.115 1.00 0.00 H new ATOM 0 HA CYS A 49 0.066 -1.814 -6.416 1.00 0.00 H new ATOM 0 HB2 CYS A 49 1.909 -1.410 -8.188 1.00 0.00 H new ATOM 0 HB3 CYS A 49 1.064 0.099 -8.471 1.00 0.00 H new ATOM 206 N VAL A 50 -2.465 -1.082 -6.844 1.00 0.00 N ATOM 207 CA VAL A 50 -3.833 -0.546 -6.711 1.00 0.00 C ATOM 208 C VAL A 50 -4.018 0.905 -6.288 1.00 0.00 C ATOM 209 O VAL A 50 -4.988 1.552 -6.680 1.00 0.00 O ATOM 210 CB VAL A 50 -4.713 -1.435 -5.787 1.00 0.00 C ATOM 211 CG1 VAL A 50 -5.293 -2.572 -6.633 1.00 0.00 C ATOM 212 CG2 VAL A 50 -4.023 -1.872 -4.511 1.00 0.00 C ATOM 0 H VAL A 50 -2.465 -2.090 -6.687 1.00 0.00 H new ATOM 0 HA VAL A 50 -4.153 -0.570 -7.753 1.00 0.00 H new ATOM 0 HB VAL A 50 -5.540 -0.844 -5.395 1.00 0.00 H new ATOM 0 HG11 VAL A 50 -5.915 -3.211 -6.006 1.00 0.00 H new ATOM 0 HG12 VAL A 50 -5.897 -2.155 -7.438 1.00 0.00 H new ATOM 0 HG13 VAL A 50 -4.480 -3.161 -7.057 1.00 0.00 H new ATOM 0 HG21 VAL A 50 -4.703 -2.488 -3.922 1.00 0.00 H new ATOM 0 HG22 VAL A 50 -3.132 -2.450 -4.758 1.00 0.00 H new ATOM 0 HG23 VAL A 50 -3.737 -0.993 -3.933 1.00 0.00 H new ATOM 222 N CYS A 51 -3.120 1.391 -5.453 1.00 0.00 N ATOM 223 CA CYS A 51 -3.183 2.731 -4.876 1.00 0.00 C ATOM 224 C CYS A 51 -2.809 3.796 -5.909 1.00 0.00 C ATOM 225 O CYS A 51 -3.266 4.929 -5.833 1.00 0.00 O ATOM 226 CB CYS A 51 -2.278 2.794 -3.643 1.00 0.00 C ATOM 227 SG CYS A 51 -2.080 1.167 -2.867 1.00 0.00 S ATOM 0 H CYS A 51 -2.306 0.858 -5.147 1.00 0.00 H new ATOM 0 HA CYS A 51 -4.207 2.941 -4.567 1.00 0.00 H new ATOM 0 HB2 CYS A 51 -1.300 3.181 -3.930 1.00 0.00 H new ATOM 0 HB3 CYS A 51 -2.698 3.493 -2.920 1.00 0.00 H new ATOM 231 N LYS A 52 -1.940 3.420 -6.844 1.00 0.00 N ATOM 232 CA LYS A 52 -1.488 4.195 -7.999 1.00 0.00 C ATOM 233 C LYS A 52 -1.102 5.658 -7.700 1.00 0.00 C ATOM 234 O LYS A 52 -1.178 6.519 -8.574 1.00 0.00 O ATOM 235 CB LYS A 52 -2.496 4.024 -9.147 1.00 0.00 C ATOM 236 CG LYS A 52 -2.571 2.539 -9.537 1.00 0.00 C ATOM 237 CD LYS A 52 -3.619 2.274 -10.619 1.00 0.00 C ATOM 238 CE LYS A 52 -3.597 0.773 -10.928 1.00 0.00 C ATOM 239 NZ LYS A 52 -4.721 0.363 -11.787 1.00 0.00 N ATOM 0 H LYS A 52 -1.501 2.500 -6.813 1.00 0.00 H new ATOM 0 HA LYS A 52 -0.530 3.783 -8.316 1.00 0.00 H new ATOM 0 HB2 LYS A 52 -3.479 4.382 -8.840 1.00 0.00 H new ATOM 0 HB3 LYS A 52 -2.192 4.623 -10.006 1.00 0.00 H new ATOM 0 HG2 LYS A 52 -1.595 2.209 -9.892 1.00 0.00 H new ATOM 0 HG3 LYS A 52 -2.806 1.945 -8.654 1.00 0.00 H new ATOM 0 HD2 LYS A 52 -4.608 2.580 -10.277 1.00 0.00 H new ATOM 0 HD3 LYS A 52 -3.398 2.853 -11.516 1.00 0.00 H new ATOM 0 HE2 LYS A 52 -2.657 0.519 -11.418 1.00 0.00 H new ATOM 0 HE3 LYS A 52 -3.632 0.211 -9.994 1.00 0.00 H new ATOM 0 HZ1 LYS A 52 -4.980 -0.621 -11.573 1.00 0.00 H new ATOM 0 HZ2 LYS A 52 -5.537 0.982 -11.609 1.00 0.00 H new ATOM 0 HZ3 LYS A 52 -4.440 0.438 -12.786 1.00 0.00 H new ATOM 249 N GLY A 53 -0.593 5.910 -6.491 1.00 0.00 N ATOM 250 CA GLY A 53 0.149 7.108 -6.134 1.00 0.00 C ATOM 251 C GLY A 53 1.132 6.780 -5.009 1.00 0.00 C ATOM 252 O GLY A 53 2.005 5.933 -5.160 1.00 0.00 O ATOM 0 H GLY A 53 -0.693 5.259 -5.712 1.00 0.00 H new ATOM 0 HA2 GLY A 53 0.687 7.488 -7.002 1.00 0.00 H new ATOM 0 HA3 GLY A 53 -0.537 7.893 -5.815 1.00 0.00 H new ATOM 256 N GLY A 54 1.008 7.447 -3.861 1.00 0.00 N ATOM 257 CA GLY A 54 1.814 7.197 -2.662 1.00 0.00 C ATOM 258 C GLY A 54 3.217 7.816 -2.727 1.00 0.00 C ATOM 259 O GLY A 54 3.663 8.438 -1.762 1.00 0.00 O ATOM 0 H GLY A 54 0.327 8.196 -3.734 1.00 0.00 H new ATOM 0 HA2 GLY A 54 1.290 7.594 -1.793 1.00 0.00 H new ATOM 0 HA3 GLY A 54 1.907 6.121 -2.514 1.00 0.00 H new ATOM 263 N GLU A 55 3.878 7.640 -3.874 1.00 0.00 N ATOM 264 CA GLU A 55 5.279 7.939 -4.192 1.00 0.00 C ATOM 265 C GLU A 55 5.878 9.096 -3.377 1.00 0.00 C ATOM 266 O GLU A 55 6.664 8.878 -2.458 1.00 0.00 O ATOM 267 CB GLU A 55 5.396 8.220 -5.701 1.00 0.00 C ATOM 268 CG GLU A 55 5.156 6.980 -6.574 1.00 0.00 C ATOM 269 CD GLU A 55 5.206 7.328 -8.056 1.00 0.00 C ATOM 270 OE1 GLU A 55 4.287 8.055 -8.490 1.00 0.00 O ATOM 271 OE2 GLU A 55 6.168 6.882 -8.716 1.00 0.00 O ATOM 0 H GLU A 55 3.399 7.246 -4.684 1.00 0.00 H new ATOM 0 HA GLU A 55 5.864 7.063 -3.913 1.00 0.00 H new ATOM 0 HB2 GLU A 55 4.678 8.993 -5.976 1.00 0.00 H new ATOM 0 HB3 GLU A 55 6.389 8.617 -5.913 1.00 0.00 H new ATOM 0 HG2 GLU A 55 5.909 6.224 -6.350 1.00 0.00 H new ATOM 0 HG3 GLU A 55 4.186 6.545 -6.333 1.00 0.00 H new ATOM 276 N ALA A 56 5.501 10.331 -3.722 1.00 0.00 N ATOM 277 CA ALA A 56 5.915 11.548 -3.027 1.00 0.00 C ATOM 278 C ALA A 56 4.762 12.113 -2.184 1.00 0.00 C ATOM 279 O ALA A 56 4.548 13.322 -2.146 1.00 0.00 O ATOM 280 CB ALA A 56 6.423 12.553 -4.067 1.00 0.00 C ATOM 0 H ALA A 56 4.884 10.514 -4.513 1.00 0.00 H new ATOM 0 HA ALA A 56 6.724 11.328 -2.330 1.00 0.00 H new ATOM 0 HB1 ALA A 56 6.737 13.469 -3.565 1.00 0.00 H new ATOM 0 HB2 ALA A 56 7.270 12.125 -4.603 1.00 0.00 H new ATOM 0 HB3 ALA A 56 5.624 12.781 -4.773 1.00 0.00 H new ATOM 286 N ALA A 57 4.007 11.223 -1.530 1.00 0.00 N ATOM 287 CA ALA A 57 2.846 11.561 -0.711 1.00 0.00 C ATOM 288 C ALA A 57 2.968 10.969 0.699 1.00 0.00 C ATOM 289 O ALA A 57 2.948 11.715 1.671 1.00 0.00 O ATOM 290 CB ALA A 57 1.577 11.089 -1.428 1.00 0.00 C ATOM 0 H ALA A 57 4.195 10.221 -1.559 1.00 0.00 H new ATOM 0 HA ALA A 57 2.792 12.642 -0.583 1.00 0.00 H new ATOM 0 HB1 ALA A 57 0.704 11.337 -0.824 1.00 0.00 H new ATOM 0 HB2 ALA A 57 1.501 11.584 -2.396 1.00 0.00 H new ATOM 0 HB3 ALA A 57 1.622 10.010 -1.575 1.00 0.00 H new ATOM 296 N GLU A 58 3.095 9.637 0.790 1.00 0.00 N ATOM 297 CA GLU A 58 3.168 8.865 2.029 1.00 0.00 C ATOM 298 C GLU A 58 1.884 8.929 2.873 1.00 0.00 C ATOM 299 O GLU A 58 1.463 9.967 3.374 1.00 0.00 O ATOM 300 CB GLU A 58 4.431 9.201 2.822 1.00 0.00 C ATOM 301 CG GLU A 58 4.644 8.195 3.968 1.00 0.00 C ATOM 302 CD GLU A 58 6.031 8.284 4.594 1.00 0.00 C ATOM 303 OE1 GLU A 58 6.657 9.359 4.473 1.00 0.00 O ATOM 304 OE2 GLU A 58 6.441 7.256 5.174 1.00 0.00 O ATOM 0 H GLU A 58 3.152 9.046 -0.039 1.00 0.00 H new ATOM 0 HA GLU A 58 3.246 7.818 1.737 1.00 0.00 H new ATOM 0 HB2 GLU A 58 5.296 9.191 2.158 1.00 0.00 H new ATOM 0 HB3 GLU A 58 4.353 10.210 3.228 1.00 0.00 H new ATOM 0 HG2 GLU A 58 3.893 8.367 4.739 1.00 0.00 H new ATOM 0 HG3 GLU A 58 4.487 7.185 3.590 1.00 0.00 H new ATOM 309 N ALA A 59 1.236 7.774 3.010 1.00 0.00 N ATOM 310 CA ALA A 59 -0.040 7.642 3.708 1.00 0.00 C ATOM 311 C ALA A 59 0.097 7.663 5.235 1.00 0.00 C ATOM 312 O ALA A 59 -0.838 8.054 5.929 1.00 0.00 O ATOM 313 CB ALA A 59 -0.702 6.342 3.262 1.00 0.00 C ATOM 0 H ALA A 59 1.587 6.893 2.635 1.00 0.00 H new ATOM 0 HA ALA A 59 -0.651 8.506 3.447 1.00 0.00 H new ATOM 0 HB1 ALA A 59 -1.658 6.226 3.774 1.00 0.00 H new ATOM 0 HB2 ALA A 59 -0.868 6.369 2.185 1.00 0.00 H new ATOM 0 HB3 ALA A 59 -0.054 5.501 3.508 1.00 0.00 H new ATOM 319 N GLU A 60 1.211 7.146 5.768 1.00 0.00 N ATOM 320 CA GLU A 60 1.596 7.128 7.173 1.00 0.00 C ATOM 321 C GLU A 60 0.814 6.139 8.045 1.00 0.00 C ATOM 322 O GLU A 60 1.346 5.555 8.983 1.00 0.00 O ATOM 323 CB GLU A 60 1.575 8.559 7.726 1.00 0.00 C ATOM 324 CG GLU A 60 2.734 8.715 8.712 1.00 0.00 C ATOM 325 CD GLU A 60 2.735 10.043 9.469 1.00 0.00 C ATOM 326 OE1 GLU A 60 1.778 10.824 9.277 1.00 0.00 O ATOM 327 OE2 GLU A 60 3.690 10.241 10.249 1.00 0.00 O ATOM 0 H GLU A 60 1.914 6.698 5.180 1.00 0.00 H new ATOM 0 HA GLU A 60 2.614 6.741 7.218 1.00 0.00 H new ATOM 0 HB2 GLU A 60 1.669 9.280 6.914 1.00 0.00 H new ATOM 0 HB3 GLU A 60 0.626 8.759 8.223 1.00 0.00 H new ATOM 0 HG2 GLU A 60 2.696 7.898 9.433 1.00 0.00 H new ATOM 0 HG3 GLU A 60 3.674 8.618 8.169 1.00 0.00 H new ATOM 332 N ALA A 61 -0.457 5.938 7.715 1.00 0.00 N ATOM 333 CA ALA A 61 -1.382 5.120 8.494 1.00 0.00 C ATOM 334 C ALA A 61 -1.247 3.611 8.246 1.00 0.00 C ATOM 335 O ALA A 61 -1.792 2.827 9.017 1.00 0.00 O ATOM 336 CB ALA A 61 -2.811 5.603 8.230 1.00 0.00 C ATOM 0 H ALA A 61 -0.882 6.347 6.883 1.00 0.00 H new ATOM 0 HA ALA A 61 -1.125 5.250 9.545 1.00 0.00 H new ATOM 0 HB1 ALA A 61 -3.512 4.999 8.807 1.00 0.00 H new ATOM 0 HB2 ALA A 61 -2.903 6.648 8.527 1.00 0.00 H new ATOM 0 HB3 ALA A 61 -3.037 5.506 7.168 1.00 0.00 H new ATOM 342 N GLU A 62 -0.538 3.210 7.186 1.00 0.00 N ATOM 343 CA GLU A 62 -0.168 1.816 6.902 1.00 0.00 C ATOM 344 C GLU A 62 -1.340 0.897 6.502 1.00 0.00 C ATOM 345 O GLU A 62 -1.206 -0.324 6.570 1.00 0.00 O ATOM 346 CB GLU A 62 0.608 1.208 8.084 1.00 0.00 C ATOM 347 CG GLU A 62 1.528 2.206 8.800 1.00 0.00 C ATOM 348 CD GLU A 62 2.463 1.507 9.778 1.00 0.00 C ATOM 349 OE1 GLU A 62 2.052 1.358 10.950 1.00 0.00 O ATOM 350 OE2 GLU A 62 3.558 1.108 9.327 1.00 0.00 O ATOM 0 H GLU A 62 -0.195 3.863 6.481 1.00 0.00 H new ATOM 0 HA GLU A 62 0.470 1.870 6.020 1.00 0.00 H new ATOM 0 HB2 GLU A 62 -0.103 0.803 8.804 1.00 0.00 H new ATOM 0 HB3 GLU A 62 1.206 0.372 7.722 1.00 0.00 H new ATOM 0 HG2 GLU A 62 2.115 2.753 8.063 1.00 0.00 H new ATOM 0 HG3 GLU A 62 0.924 2.939 9.334 1.00 0.00 H new ATOM 355 N LYS A 63 -2.490 1.459 6.106 1.00 0.00 N ATOM 356 CA LYS A 63 -3.711 0.664 5.888 1.00 0.00 C ATOM 357 C LYS A 63 -4.756 1.300 4.952 1.00 0.00 C ATOM 358 O LYS A 63 -5.857 1.661 5.370 1.00 0.00 O ATOM 359 CB LYS A 63 -4.293 0.201 7.240 1.00 0.00 C ATOM 360 CG LYS A 63 -4.520 1.297 8.297 1.00 0.00 C ATOM 361 CD LYS A 63 -5.897 1.967 8.252 1.00 0.00 C ATOM 362 CE LYS A 63 -6.189 2.653 9.591 1.00 0.00 C ATOM 363 NZ LYS A 63 -7.481 3.371 9.552 1.00 0.00 N ATOM 0 H LYS A 63 -2.603 2.457 5.930 1.00 0.00 H new ATOM 0 HA LYS A 63 -3.405 -0.218 5.325 1.00 0.00 H new ATOM 0 HB2 LYS A 63 -5.245 -0.294 7.051 1.00 0.00 H new ATOM 0 HB3 LYS A 63 -3.623 -0.548 7.662 1.00 0.00 H new ATOM 0 HG2 LYS A 63 -4.377 0.862 9.286 1.00 0.00 H new ATOM 0 HG3 LYS A 63 -3.756 2.064 8.173 1.00 0.00 H new ATOM 0 HD2 LYS A 63 -5.929 2.698 7.445 1.00 0.00 H new ATOM 0 HD3 LYS A 63 -6.666 1.224 8.039 1.00 0.00 H new ATOM 0 HE2 LYS A 63 -6.207 1.909 10.388 1.00 0.00 H new ATOM 0 HE3 LYS A 63 -5.388 3.353 9.827 1.00 0.00 H new ATOM 0 HZ1 LYS A 63 -7.653 3.826 10.471 1.00 0.00 H new ATOM 0 HZ2 LYS A 63 -7.453 4.096 8.807 1.00 0.00 H new ATOM 0 HZ3 LYS A 63 -8.247 2.697 9.351 1.00 0.00 H new ATOM 373 N CYS A 64 -4.461 1.366 3.653 1.00 0.00 N ATOM 374 CA CYS A 64 -5.436 1.785 2.630 1.00 0.00 C ATOM 375 C CYS A 64 -6.559 0.767 2.376 1.00 0.00 C ATOM 376 O CYS A 64 -6.375 -0.455 2.320 1.00 0.00 O ATOM 377 CB CYS A 64 -4.767 2.147 1.304 1.00 0.00 C ATOM 378 SG CYS A 64 -3.607 0.858 0.860 1.00 0.00 S ATOM 0 H CYS A 64 -3.543 1.132 3.275 1.00 0.00 H new ATOM 0 HA CYS A 64 -5.898 2.676 3.055 1.00 0.00 H new ATOM 0 HB2 CYS A 64 -5.519 2.261 0.523 1.00 0.00 H new ATOM 0 HB3 CYS A 64 -4.251 3.103 1.392 1.00 0.00 H new ATOM 382 N SER A 65 -7.756 1.304 2.166 1.00 0.00 N ATOM 383 CA SER A 65 -8.994 0.558 2.021 1.00 0.00 C ATOM 384 C SER A 65 -9.007 -0.369 0.805 1.00 0.00 C ATOM 385 O SER A 65 -9.742 -1.353 0.812 1.00 0.00 O ATOM 386 CB SER A 65 -10.155 1.557 1.948 1.00 0.00 C ATOM 387 OG SER A 65 -10.012 2.524 2.972 1.00 0.00 O ATOM 0 H SER A 65 -7.892 2.312 2.090 1.00 0.00 H new ATOM 0 HA SER A 65 -9.095 -0.094 2.888 1.00 0.00 H new ATOM 0 HB2 SER A 65 -10.169 2.044 0.973 1.00 0.00 H new ATOM 0 HB3 SER A 65 -11.105 1.035 2.057 1.00 0.00 H new ATOM 0 HG SER A 65 -10.753 3.163 2.924 1.00 0.00 H new ATOM 392 N CYS A 66 -8.218 -0.063 -0.240 1.00 0.00 N ATOM 393 CA CYS A 66 -8.190 -0.925 -1.429 1.00 0.00 C ATOM 394 C CYS A 66 -7.548 -2.252 -1.095 1.00 0.00 C ATOM 395 O CYS A 66 -8.098 -3.316 -1.368 1.00 0.00 O ATOM 396 CB CYS A 66 -7.521 -0.290 -2.662 1.00 0.00 C ATOM 397 SG CYS A 66 -6.096 0.793 -2.356 1.00 0.00 S ATOM 0 H CYS A 66 -7.607 0.753 -0.285 1.00 0.00 H new ATOM 0 HA CYS A 66 -9.231 -1.075 -1.714 1.00 0.00 H new ATOM 0 HB2 CYS A 66 -7.201 -1.093 -3.326 1.00 0.00 H new ATOM 0 HB3 CYS A 66 -8.275 0.285 -3.199 1.00 0.00 H new ATOM 401 N CYS A 67 -6.354 -2.186 -0.519 1.00 0.00 N ATOM 402 CA CYS A 67 -5.598 -3.397 -0.290 1.00 0.00 C ATOM 403 C CYS A 67 -6.172 -4.278 0.808 1.00 0.00 C ATOM 404 O CYS A 67 -6.137 -5.503 0.724 1.00 0.00 O ATOM 405 CB CYS A 67 -4.159 -3.051 -0.033 1.00 0.00 C ATOM 406 SG CYS A 67 -3.476 -2.363 -1.523 1.00 0.00 S ATOM 0 H CYS A 67 -5.902 -1.325 -0.210 1.00 0.00 H new ATOM 0 HA CYS A 67 -5.669 -3.999 -1.196 1.00 0.00 H new ATOM 0 HB2 CYS A 67 -4.081 -2.336 0.786 1.00 0.00 H new ATOM 0 HB3 CYS A 67 -3.602 -3.939 0.265 1.00 0.00 H new ATOM 410 N GLN A 68 -6.734 -3.645 1.823 1.00 0.00 N ATOM 411 CA GLN A 68 -7.742 -4.294 2.657 1.00 0.00 C ATOM 412 C GLN A 68 -8.938 -4.741 1.796 1.00 0.00 C ATOM 413 O GLN A 68 -9.093 -5.928 1.484 1.00 0.00 O ATOM 414 CB GLN A 68 -8.179 -3.326 3.759 1.00 0.00 C ATOM 415 CG GLN A 68 -7.098 -3.212 4.845 1.00 0.00 C ATOM 416 CD GLN A 68 -7.232 -1.925 5.644 1.00 0.00 C ATOM 417 OE1 GLN A 68 -7.543 -1.917 6.827 1.00 0.00 O ATOM 418 NE2 GLN A 68 -6.972 -0.812 4.981 1.00 0.00 N ATOM 0 H GLN A 68 -6.514 -2.686 2.092 1.00 0.00 H new ATOM 0 HA GLN A 68 -7.321 -5.185 3.122 1.00 0.00 H new ATOM 0 HB2 GLN A 68 -8.375 -2.343 3.330 1.00 0.00 H new ATOM 0 HB3 GLN A 68 -9.112 -3.671 4.203 1.00 0.00 H new ATOM 0 HG2 GLN A 68 -7.168 -4.066 5.518 1.00 0.00 H new ATOM 0 HG3 GLN A 68 -6.112 -3.251 4.382 1.00 0.00 H new ATOM 0 HE21 GLN A 68 -6.715 -0.854 3.995 1.00 0.00 H new ATOM 0 HE22 GLN A 68 -7.028 0.089 5.456 1.00 0.00 H new TER 425 GLN A 68 HETATM 426 CD CD A 69 1.824 -0.611 -3.976 1.00 0.00 CD HETATM 427 CD CD A 70 -0.219 1.217 -1.227 1.00 0.00 CD HETATM 428 CD CD A 71 -0.970 -2.440 -1.665 1.00 0.00 CD HETATM 429 CD CD A 72 -3.848 0.103 -1.491 1.00 0.00 CD