USER MOD reduce.3.24.130724 H: found=0, std=0, add=223, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 224 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+ 180:sc= 0 (180deg=0) USER MOD Single : A 33 SER OG : rot 180:sc= -1.32 USER MOD Single : A 36 SER OG : rot 180:sc= 0 USER MOD Single : A 44 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 47 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 52 LYS NZ :NH3+ -155:sc= -0.124 (180deg=-0.502) USER MOD Single : A 63 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 65 SER OG : rot 180:sc= 0 USER MOD Single : A 68 GLN :FLIP amide:sc= -0.0349 F(o=-0.64,f=-0.035) USER MOD ----------------------------------------------------------------- ATOM 1 N LYS A 32 -15.029 9.606 8.824 1.00 32.41 N ATOM 2 CA LYS A 32 -14.368 8.645 9.701 1.00 54.13 C ATOM 3 C LYS A 32 -13.517 7.670 8.895 1.00 65.41 C ATOM 4 O LYS A 32 -14.018 6.982 8.005 1.00 72.25 O ATOM 5 CB LYS A 32 -15.405 7.876 10.522 1.00 42.41 C ATOM 6 CG LYS A 32 -15.754 8.544 11.840 1.00 30.43 C ATOM 7 CD LYS A 32 -17.174 8.218 12.272 1.00 51.32 C ATOM 8 CE LYS A 32 -17.237 6.909 13.042 1.00 55.40 C ATOM 9 NZ LYS A 32 -17.062 7.118 14.506 1.00 74.42 N ATOM 0 HA LYS A 32 -13.715 9.197 10.377 1.00 54.13 H new ATOM 0 HB2 LYS A 32 -16.313 7.763 9.930 1.00 42.41 H new ATOM 0 HB3 LYS A 32 -15.027 6.873 10.721 1.00 42.41 H new ATOM 0 HG2 LYS A 32 -15.055 8.219 12.610 1.00 30.43 H new ATOM 0 HG3 LYS A 32 -15.641 9.624 11.743 1.00 30.43 H new ATOM 0 HD2 LYS A 32 -17.560 9.026 12.894 1.00 51.32 H new ATOM 0 HD3 LYS A 32 -17.817 8.156 11.394 1.00 51.32 H new ATOM 0 HE2 LYS A 32 -18.195 6.424 12.856 1.00 55.40 H new ATOM 0 HE3 LYS A 32 -16.463 6.235 12.676 1.00 55.40 H new ATOM 0 HZ1 LYS A 32 -17.111 6.202 14.996 1.00 74.42 H new ATOM 0 HZ2 LYS A 32 -16.137 7.557 14.686 1.00 74.42 H new ATOM 0 HZ3 LYS A 32 -17.816 7.741 14.860 1.00 74.42 H new ATOM 23 N SER A 33 -12.227 7.614 9.213 1.00 50.32 N ATOM 24 CA SER A 33 -11.306 6.724 8.516 1.00 51.31 C ATOM 25 C SER A 33 -10.714 5.696 9.476 1.00 64.23 C ATOM 26 O SER A 33 -11.026 5.690 10.668 1.00 43.41 O ATOM 27 CB SER A 33 -10.185 7.529 7.859 1.00 34.12 C ATOM 28 OG SER A 33 -10.622 8.115 6.645 1.00 71.43 O ATOM 0 H SER A 33 -11.797 8.174 9.949 1.00 50.32 H new ATOM 0 HA SER A 33 -11.865 6.195 7.744 1.00 51.31 H new ATOM 0 HB2 SER A 33 -9.845 8.308 8.541 1.00 34.12 H new ATOM 0 HB3 SER A 33 -9.331 6.879 7.666 1.00 34.12 H new ATOM 0 HG SER A 33 -9.887 8.626 6.245 1.00 71.43 H new ATOM 34 N CYS A 34 -9.859 4.827 8.948 1.00 2.34 N ATOM 35 CA CYS A 34 -9.222 3.793 9.755 1.00 64.54 C ATOM 36 C CYS A 34 -7.704 3.849 9.612 1.00 73.22 C ATOM 37 O CYS A 34 -7.023 2.826 9.698 1.00 23.25 O ATOM 38 CB CYS A 34 -9.733 2.410 9.347 1.00 22.24 C ATOM 39 SG CYS A 34 -9.938 2.195 7.549 1.00 41.21 S ATOM 0 H CYS A 34 -9.591 4.818 7.964 1.00 2.34 H new ATOM 0 HA CYS A 34 -9.478 3.974 10.799 1.00 64.54 H new ATOM 0 HB2 CYS A 34 -9.039 1.654 9.716 1.00 22.24 H new ATOM 0 HB3 CYS A 34 -10.691 2.229 9.835 1.00 22.24 H new ATOM 44 N CYS A 35 -7.180 5.050 9.395 1.00 4.12 N ATOM 45 CA CYS A 35 -5.743 5.242 9.240 1.00 61.44 C ATOM 46 C CYS A 35 -5.414 6.711 8.991 1.00 23.51 C ATOM 47 O CYS A 35 -6.295 7.569 9.023 1.00 62.42 O ATOM 48 CB CYS A 35 -5.215 4.388 8.086 1.00 64.22 C ATOM 49 SG CYS A 35 -6.243 4.450 6.583 1.00 72.13 S ATOM 0 H CYS A 35 -7.730 5.906 9.322 1.00 4.12 H new ATOM 0 HA CYS A 35 -5.258 4.931 10.165 1.00 61.44 H new ATOM 0 HB2 CYS A 35 -4.206 4.717 7.837 1.00 64.22 H new ATOM 0 HB3 CYS A 35 -5.140 3.353 8.419 1.00 64.22 H new ATOM 54 N SER A 36 -4.138 6.992 8.743 1.00 13.21 N ATOM 55 CA SER A 36 -3.691 8.357 8.493 1.00 42.25 C ATOM 56 C SER A 36 -2.887 8.436 7.199 1.00 54.22 C ATOM 57 O SER A 36 -2.062 9.333 7.020 1.00 22.22 O ATOM 58 CB SER A 36 -2.844 8.863 9.663 1.00 52.05 C ATOM 59 OG SER A 36 -3.379 8.430 10.903 1.00 51.31 O ATOM 0 H SER A 36 -3.396 6.293 8.710 1.00 13.21 H new ATOM 0 HA SER A 36 -4.574 8.989 8.393 1.00 42.25 H new ATOM 0 HB2 SER A 36 -1.821 8.502 9.559 1.00 52.05 H new ATOM 0 HB3 SER A 36 -2.802 9.952 9.642 1.00 52.05 H new ATOM 0 HG SER A 36 -2.820 8.764 11.635 1.00 51.31 H new ATOM 65 N CYS A 37 -3.134 7.491 6.298 1.00 35.55 N ATOM 66 CA CYS A 37 -2.434 7.451 5.019 1.00 52.44 C ATOM 67 C CYS A 37 -3.420 7.294 3.865 1.00 44.34 C ATOM 68 O CYS A 37 -3.023 7.182 2.705 1.00 24.32 O ATOM 69 CB CYS A 37 -1.425 6.302 5.002 1.00 23.24 C ATOM 70 SG CYS A 37 -1.905 4.874 6.025 1.00 32.15 S ATOM 0 H CYS A 37 -3.814 6.742 6.430 1.00 35.55 H new ATOM 0 HA CYS A 37 -1.902 8.394 4.894 1.00 52.44 H new ATOM 0 HB2 CYS A 37 -1.288 5.968 3.973 1.00 23.24 H new ATOM 0 HB3 CYS A 37 -0.461 6.675 5.347 1.00 23.24 H new ATOM 75 N CYS A 38 -4.708 7.286 4.191 1.00 31.44 N ATOM 76 CA CYS A 38 -5.752 7.143 3.183 1.00 73.02 C ATOM 77 C CYS A 38 -6.999 7.931 3.575 1.00 75.43 C ATOM 78 O CYS A 38 -7.251 8.198 4.750 1.00 32.14 O ATOM 79 CB CYS A 38 -6.107 5.667 2.993 1.00 14.45 C ATOM 80 SG CYS A 38 -4.733 4.647 2.366 1.00 14.04 S ATOM 0 H CYS A 38 -5.054 7.377 5.146 1.00 31.44 H new ATOM 0 HA CYS A 38 -5.372 7.543 2.243 1.00 73.02 H new ATOM 0 HB2 CYS A 38 -6.442 5.259 3.947 1.00 14.45 H new ATOM 0 HB3 CYS A 38 -6.946 5.592 2.301 1.00 14.45 H new ATOM 85 N PRO A 39 -7.800 8.311 2.569 1.00 33.33 N ATOM 86 CA PRO A 39 -9.034 9.072 2.783 1.00 64.40 C ATOM 87 C PRO A 39 -10.117 8.241 3.461 1.00 53.13 C ATOM 88 O PRO A 39 -9.916 7.063 3.755 1.00 43.11 O ATOM 89 CB PRO A 39 -9.463 9.458 1.365 1.00 51.34 C ATOM 90 CG PRO A 39 -8.859 8.416 0.490 1.00 13.43 C ATOM 91 CD PRO A 39 -7.561 8.027 1.143 1.00 72.33 C ATOM 0 HA PRO A 39 -8.878 9.926 3.442 1.00 64.40 H new ATOM 0 HB2 PRO A 39 -10.549 9.474 1.270 1.00 51.34 H new ATOM 0 HB3 PRO A 39 -9.106 10.453 1.100 1.00 51.34 H new ATOM 0 HG2 PRO A 39 -9.521 7.555 0.394 1.00 13.43 H new ATOM 0 HG3 PRO A 39 -8.690 8.801 -0.516 1.00 13.43 H new ATOM 0 HD2 PRO A 39 -7.326 6.976 0.976 1.00 72.33 H new ATOM 0 HD3 PRO A 39 -6.725 8.606 0.752 1.00 72.33 H new ATOM 99 N ALA A 40 -11.267 8.861 3.704 1.00 41.11 N ATOM 100 CA ALA A 40 -12.384 8.177 4.344 1.00 71.22 C ATOM 101 C ALA A 40 -13.347 7.608 3.308 1.00 33.20 C ATOM 102 O ALA A 40 -14.519 7.378 3.598 1.00 54.21 O ATOM 103 CB ALA A 40 -13.115 9.125 5.283 1.00 2.35 C ATOM 0 H ALA A 40 -11.450 9.836 3.467 1.00 41.11 H new ATOM 0 HA ALA A 40 -11.984 7.345 4.924 1.00 71.22 H new ATOM 0 HB1 ALA A 40 -13.947 8.601 5.754 1.00 2.35 H new ATOM 0 HB2 ALA A 40 -12.427 9.479 6.051 1.00 2.35 H new ATOM 0 HB3 ALA A 40 -13.496 9.976 4.718 1.00 2.35 H new ATOM 109 N GLU A 41 -12.842 7.385 2.098 1.00 63.32 N ATOM 110 CA GLU A 41 -13.659 6.844 1.017 1.00 52.40 C ATOM 111 C GLU A 41 -12.858 5.863 0.167 1.00 62.31 C ATOM 112 O GLU A 41 -13.278 5.486 -0.927 1.00 12.12 O ATOM 113 CB GLU A 41 -14.198 7.977 0.140 1.00 13.52 C ATOM 114 CG GLU A 41 -15.139 8.919 0.871 1.00 31.15 C ATOM 115 CD GLU A 41 -16.509 8.310 1.103 1.00 32.40 C ATOM 116 OE1 GLU A 41 -16.643 7.078 0.951 1.00 52.11 O ATOM 117 OE2 GLU A 41 -17.445 9.065 1.438 1.00 31.15 O ATOM 0 H GLU A 41 -11.872 7.570 1.842 1.00 63.32 H new ATOM 0 HA GLU A 41 -14.498 6.309 1.462 1.00 52.40 H new ATOM 0 HB2 GLU A 41 -13.359 8.550 -0.255 1.00 13.52 H new ATOM 0 HB3 GLU A 41 -14.720 7.546 -0.714 1.00 13.52 H new ATOM 0 HG2 GLU A 41 -14.700 9.193 1.830 1.00 31.15 H new ATOM 0 HG3 GLU A 41 -15.247 9.838 0.295 1.00 31.15 H new ATOM 124 N CYS A 42 -11.701 5.455 0.677 1.00 1.41 N ATOM 125 CA CYS A 42 -10.838 4.519 -0.033 1.00 53.21 C ATOM 126 C CYS A 42 -11.566 3.205 -0.302 1.00 20.01 C ATOM 127 O CYS A 42 -12.296 2.703 0.552 1.00 4.21 O ATOM 128 CB CYS A 42 -9.565 4.255 0.771 1.00 73.54 C ATOM 129 SG CYS A 42 -8.253 3.410 -0.168 1.00 54.12 S ATOM 0 H CYS A 42 -11.339 5.759 1.581 1.00 1.41 H new ATOM 0 HA CYS A 42 -10.568 4.967 -0.989 1.00 53.21 H new ATOM 0 HB2 CYS A 42 -9.178 5.205 1.140 1.00 73.54 H new ATOM 0 HB3 CYS A 42 -9.818 3.653 1.644 1.00 73.54 H new ATOM 134 N GLU A 43 -11.362 2.654 -1.494 1.00 1.25 N ATOM 135 CA GLU A 43 -11.998 1.399 -1.875 1.00 43.12 C ATOM 136 C GLU A 43 -11.262 0.209 -1.267 1.00 11.32 C ATOM 137 O GLU A 43 -11.882 -0.756 -0.817 1.00 51.23 O ATOM 138 CB GLU A 43 -12.039 1.264 -3.399 1.00 4.35 C ATOM 139 CG GLU A 43 -10.664 1.266 -4.047 1.00 5.11 C ATOM 140 CD GLU A 43 -10.733 1.361 -5.559 1.00 15.23 C ATOM 141 OE1 GLU A 43 -11.529 0.616 -6.166 1.00 73.04 O ATOM 142 OE2 GLU A 43 -9.988 2.182 -6.134 1.00 41.44 O ATOM 0 H GLU A 43 -10.761 3.057 -2.213 1.00 1.25 H new ATOM 0 HA GLU A 43 -13.018 1.407 -1.491 1.00 43.12 H new ATOM 0 HB2 GLU A 43 -12.553 0.339 -3.660 1.00 4.35 H new ATOM 0 HB3 GLU A 43 -12.628 2.083 -3.812 1.00 4.35 H new ATOM 0 HG2 GLU A 43 -10.085 2.104 -3.660 1.00 5.11 H new ATOM 0 HG3 GLU A 43 -10.133 0.356 -3.767 1.00 5.11 H new ATOM 149 N LYS A 44 -9.936 0.284 -1.257 1.00 14.54 N ATOM 150 CA LYS A 44 -9.112 -0.785 -0.704 1.00 71.13 C ATOM 151 C LYS A 44 -9.379 -0.962 0.787 1.00 1.34 C ATOM 152 O LYS A 44 -9.360 -2.078 1.304 1.00 41.03 O ATOM 153 CB LYS A 44 -7.629 -0.487 -0.936 1.00 3.31 C ATOM 154 CG LYS A 44 -7.127 -0.931 -2.299 1.00 14.30 C ATOM 155 CD LYS A 44 -6.597 -2.355 -2.261 1.00 15.21 C ATOM 156 CE LYS A 44 -7.697 -3.366 -2.543 1.00 43.12 C ATOM 157 NZ LYS A 44 -7.155 -4.636 -3.099 1.00 3.43 N ATOM 0 H LYS A 44 -9.408 1.075 -1.626 1.00 14.54 H new ATOM 0 HA LYS A 44 -9.374 -1.712 -1.214 1.00 71.13 H new ATOM 0 HB2 LYS A 44 -7.461 0.584 -0.827 1.00 3.31 H new ATOM 0 HB3 LYS A 44 -7.042 -0.982 -0.163 1.00 3.31 H new ATOM 0 HG2 LYS A 44 -7.936 -0.862 -3.026 1.00 14.30 H new ATOM 0 HG3 LYS A 44 -6.339 -0.257 -2.635 1.00 14.30 H new ATOM 0 HD2 LYS A 44 -5.800 -2.468 -2.996 1.00 15.21 H new ATOM 0 HD3 LYS A 44 -6.159 -2.555 -1.283 1.00 15.21 H new ATOM 0 HE2 LYS A 44 -8.242 -3.576 -1.622 1.00 43.12 H new ATOM 0 HE3 LYS A 44 -8.412 -2.938 -3.246 1.00 43.12 H new ATOM 0 HZ1 LYS A 44 -7.937 -5.298 -3.277 1.00 3.43 H new ATOM 0 HZ2 LYS A 44 -6.657 -4.440 -3.991 1.00 3.43 H new ATOM 0 HZ3 LYS A 44 -6.492 -5.058 -2.418 1.00 3.43 H new ATOM 171 N CYS A 45 -9.629 0.148 1.474 1.00 43.53 N ATOM 172 CA CYS A 45 -9.901 0.117 2.906 1.00 43.24 C ATOM 173 C CYS A 45 -11.403 0.086 3.174 1.00 3.42 C ATOM 174 O CYS A 45 -11.861 0.484 4.244 1.00 53.32 O ATOM 175 CB CYS A 45 -9.274 1.333 3.592 1.00 13.43 C ATOM 176 SG CYS A 45 -7.467 1.226 3.788 1.00 62.54 S ATOM 0 H CYS A 45 -9.649 1.081 1.061 1.00 43.53 H new ATOM 0 HA CYS A 45 -9.458 -0.791 3.315 1.00 43.24 H new ATOM 0 HB2 CYS A 45 -9.514 2.226 3.015 1.00 13.43 H new ATOM 0 HB3 CYS A 45 -9.729 1.457 4.575 1.00 13.43 H new ATOM 181 N ALA A 46 -12.163 -0.390 2.194 1.00 11.12 N ATOM 182 CA ALA A 46 -13.613 -0.476 2.324 1.00 22.41 C ATOM 183 C ALA A 46 -14.024 -1.751 3.053 1.00 44.03 C ATOM 184 O ALA A 46 -14.891 -1.727 3.927 1.00 61.31 O ATOM 185 CB ALA A 46 -14.271 -0.413 0.954 1.00 2.33 C ATOM 0 H ALA A 46 -11.799 -0.722 1.301 1.00 11.12 H new ATOM 0 HA ALA A 46 -13.951 0.375 2.916 1.00 22.41 H new ATOM 0 HB1 ALA A 46 -15.353 -0.478 1.067 1.00 2.33 H new ATOM 0 HB2 ALA A 46 -14.013 0.529 0.469 1.00 2.33 H new ATOM 0 HB3 ALA A 46 -13.919 -1.244 0.343 1.00 2.33 H new ATOM 191 N LYS A 47 -13.397 -2.864 2.687 1.00 33.22 N ATOM 192 CA LYS A 47 -13.697 -4.151 3.306 1.00 12.55 C ATOM 193 C LYS A 47 -12.896 -4.335 4.591 1.00 1.34 C ATOM 194 O LYS A 47 -13.386 -4.913 5.562 1.00 51.31 O ATOM 195 CB LYS A 47 -13.392 -5.290 2.333 1.00 41.22 C ATOM 196 CG LYS A 47 -14.084 -6.596 2.689 1.00 15.42 C ATOM 197 CD LYS A 47 -13.548 -7.754 1.864 1.00 32.11 C ATOM 198 CE LYS A 47 -14.488 -8.949 1.906 1.00 4.20 C ATOM 199 NZ LYS A 47 -13.862 -10.168 1.325 1.00 0.03 N ATOM 0 H LYS A 47 -12.678 -2.901 1.965 1.00 33.22 H new ATOM 0 HA LYS A 47 -14.758 -4.170 3.555 1.00 12.55 H new ATOM 0 HB2 LYS A 47 -13.694 -4.990 1.330 1.00 41.22 H new ATOM 0 HB3 LYS A 47 -12.315 -5.455 2.306 1.00 41.22 H new ATOM 0 HG2 LYS A 47 -13.942 -6.807 3.749 1.00 15.42 H new ATOM 0 HG3 LYS A 47 -15.157 -6.497 2.525 1.00 15.42 H new ATOM 0 HD2 LYS A 47 -13.411 -7.434 0.831 1.00 32.11 H new ATOM 0 HD3 LYS A 47 -12.568 -8.047 2.240 1.00 32.11 H new ATOM 0 HE2 LYS A 47 -14.778 -9.147 2.938 1.00 4.20 H new ATOM 0 HE3 LYS A 47 -15.400 -8.713 1.358 1.00 4.20 H new ATOM 0 HZ1 LYS A 47 -14.535 -10.960 1.372 1.00 0.03 H new ATOM 0 HZ2 LYS A 47 -13.608 -9.988 0.333 1.00 0.03 H new ATOM 0 HZ3 LYS A 47 -13.005 -10.409 1.864 1.00 0.03 H new ATOM 213 N ASP A 48 -11.662 -3.841 4.590 1.00 32.41 N ATOM 214 CA ASP A 48 -10.795 -3.951 5.756 1.00 25.34 C ATOM 215 C ASP A 48 -9.494 -3.184 5.540 1.00 10.25 C ATOM 216 O ASP A 48 -8.976 -3.122 4.425 1.00 73.53 O ATOM 217 CB ASP A 48 -10.491 -5.420 6.058 1.00 54.11 C ATOM 218 CG ASP A 48 -10.086 -5.642 7.501 1.00 13.01 C ATOM 219 OD1 ASP A 48 -8.899 -5.424 7.824 1.00 15.31 O ATOM 220 OD2 ASP A 48 -10.954 -6.037 8.308 1.00 24.23 O ATOM 0 H ASP A 48 -11.241 -3.361 3.795 1.00 32.41 H new ATOM 0 HA ASP A 48 -11.317 -3.514 6.607 1.00 25.34 H new ATOM 0 HB2 ASP A 48 -11.370 -6.024 5.833 1.00 54.11 H new ATOM 0 HB3 ASP A 48 -9.692 -5.765 5.402 1.00 54.11 H new ATOM 225 N CYS A 49 -8.971 -2.600 6.613 1.00 31.44 N ATOM 226 CA CYS A 49 -7.732 -1.835 6.541 1.00 44.44 C ATOM 227 C CYS A 49 -6.572 -2.721 6.098 1.00 50.25 C ATOM 228 O CYS A 49 -6.008 -3.470 6.895 1.00 21.14 O ATOM 229 CB CYS A 49 -7.417 -1.206 7.900 1.00 74.44 C ATOM 230 SG CYS A 49 -6.075 0.026 7.855 1.00 13.20 S ATOM 0 H CYS A 49 -9.387 -2.642 7.544 1.00 31.44 H new ATOM 0 HA CYS A 49 -7.865 -1.043 5.804 1.00 44.44 H new ATOM 0 HB2 CYS A 49 -8.319 -0.731 8.287 1.00 74.44 H new ATOM 0 HB3 CYS A 49 -7.147 -1.996 8.601 1.00 74.44 H new ATOM 235 N VAL A 50 -6.220 -2.630 4.819 1.00 54.10 N ATOM 236 CA VAL A 50 -5.125 -3.421 4.269 1.00 23.41 C ATOM 237 C VAL A 50 -3.812 -2.648 4.313 1.00 64.21 C ATOM 238 O VAL A 50 -3.025 -2.685 3.366 1.00 30.04 O ATOM 239 CB VAL A 50 -5.412 -3.841 2.815 1.00 13.54 C ATOM 240 CG1 VAL A 50 -6.654 -4.716 2.747 1.00 51.01 C ATOM 241 CG2 VAL A 50 -5.564 -2.616 1.927 1.00 2.10 C ATOM 0 H VAL A 50 -6.677 -2.016 4.145 1.00 54.10 H new ATOM 0 HA VAL A 50 -5.038 -4.314 4.888 1.00 23.41 H new ATOM 0 HB VAL A 50 -4.566 -4.423 2.450 1.00 13.54 H new ATOM 0 HG11 VAL A 50 -6.841 -5.003 1.712 1.00 51.01 H new ATOM 0 HG12 VAL A 50 -6.502 -5.611 3.350 1.00 51.01 H new ATOM 0 HG13 VAL A 50 -7.511 -4.162 3.130 1.00 51.01 H new ATOM 0 HG21 VAL A 50 -5.766 -2.931 0.903 1.00 2.10 H new ATOM 0 HG22 VAL A 50 -6.391 -2.005 2.289 1.00 2.10 H new ATOM 0 HG23 VAL A 50 -4.644 -2.032 1.952 1.00 2.10 H new ATOM 251 N CYS A 51 -3.580 -1.949 5.419 1.00 73.43 N ATOM 252 CA CYS A 51 -2.362 -1.167 5.588 1.00 24.03 C ATOM 253 C CYS A 51 -1.544 -1.682 6.769 1.00 2.10 C ATOM 254 O CYS A 51 -1.207 -0.928 7.682 1.00 51.41 O ATOM 255 CB CYS A 51 -2.703 0.310 5.797 1.00 5.51 C ATOM 256 SG CYS A 51 -3.951 0.955 4.636 1.00 52.14 S ATOM 0 H CYS A 51 -4.220 -1.908 6.212 1.00 73.43 H new ATOM 0 HA CYS A 51 -1.766 -1.271 4.682 1.00 24.03 H new ATOM 0 HB2 CYS A 51 -3.064 0.448 6.816 1.00 5.51 H new ATOM 0 HB3 CYS A 51 -1.792 0.900 5.699 1.00 5.51 H new ATOM 261 N LYS A 52 -1.227 -2.972 6.744 1.00 33.31 N ATOM 262 CA LYS A 52 -0.447 -3.591 7.810 1.00 50.45 C ATOM 263 C LYS A 52 1.028 -3.666 7.431 1.00 14.32 C ATOM 264 O LYS A 52 1.731 -4.598 7.817 1.00 54.05 O ATOM 265 CB LYS A 52 -0.980 -4.992 8.111 1.00 5.14 C ATOM 266 CG LYS A 52 -0.727 -5.992 6.996 1.00 71.51 C ATOM 267 CD LYS A 52 -1.615 -7.218 7.134 1.00 65.12 C ATOM 268 CE LYS A 52 -1.789 -7.933 5.802 1.00 4.45 C ATOM 269 NZ LYS A 52 -2.537 -7.099 4.820 1.00 4.31 N ATOM 0 H LYS A 52 -1.499 -3.610 5.996 1.00 33.31 H new ATOM 0 HA LYS A 52 -0.543 -2.973 8.703 1.00 50.45 H new ATOM 0 HB2 LYS A 52 -0.518 -5.358 9.028 1.00 5.14 H new ATOM 0 HB3 LYS A 52 -2.052 -4.931 8.297 1.00 5.14 H new ATOM 0 HG2 LYS A 52 -0.908 -5.517 6.032 1.00 71.51 H new ATOM 0 HG3 LYS A 52 0.320 -6.296 7.010 1.00 71.51 H new ATOM 0 HD2 LYS A 52 -1.181 -7.903 7.862 1.00 65.12 H new ATOM 0 HD3 LYS A 52 -2.591 -6.921 7.519 1.00 65.12 H new ATOM 0 HE2 LYS A 52 -0.810 -8.185 5.394 1.00 4.45 H new ATOM 0 HE3 LYS A 52 -2.319 -8.872 5.960 1.00 4.45 H new ATOM 0 HZ1 LYS A 52 -2.999 -7.716 4.122 1.00 4.31 H new ATOM 0 HZ2 LYS A 52 -3.258 -6.539 5.318 1.00 4.31 H new ATOM 0 HZ3 LYS A 52 -1.877 -6.459 4.334 1.00 4.31 H new ATOM 283 N GLY A 53 1.492 -2.676 6.674 1.00 73.22 N ATOM 284 CA GLY A 53 2.882 -2.649 6.257 1.00 44.00 C ATOM 285 C GLY A 53 3.531 -1.300 6.494 1.00 72.43 C ATOM 286 O GLY A 53 2.853 -0.321 6.805 1.00 13.23 O ATOM 0 H GLY A 53 0.930 -1.892 6.342 1.00 73.22 H new ATOM 0 HA2 GLY A 53 3.436 -3.416 6.799 1.00 44.00 H new ATOM 0 HA3 GLY A 53 2.946 -2.899 5.198 1.00 44.00 H new ATOM 290 N GLY A 54 4.853 -1.247 6.347 1.00 41.12 N ATOM 291 CA GLY A 54 5.572 -0.003 6.551 1.00 11.05 C ATOM 292 C GLY A 54 6.844 -0.195 7.353 1.00 54.35 C ATOM 293 O GLY A 54 6.865 0.042 8.559 1.00 71.33 O ATOM 0 H GLY A 54 5.437 -2.043 6.091 1.00 41.12 H new ATOM 0 HA2 GLY A 54 5.818 0.434 5.583 1.00 11.05 H new ATOM 0 HA3 GLY A 54 4.925 0.707 7.066 1.00 11.05 H new ATOM 297 N GLU A 55 7.906 -0.627 6.680 1.00 72.35 N ATOM 298 CA GLU A 55 9.187 -0.853 7.339 1.00 63.21 C ATOM 299 C GLU A 55 10.047 0.408 7.304 1.00 43.24 C ATOM 300 O GLU A 55 11.089 0.443 6.650 1.00 64.21 O ATOM 301 CB GLU A 55 9.933 -2.011 6.672 1.00 20.12 C ATOM 302 CG GLU A 55 9.569 -3.373 7.234 1.00 13.11 C ATOM 303 CD GLU A 55 8.070 -3.587 7.324 1.00 35.33 C ATOM 304 OE1 GLU A 55 7.398 -3.516 6.274 1.00 62.31 O ATOM 305 OE2 GLU A 55 7.570 -3.825 8.443 1.00 42.04 O ATOM 0 H GLU A 55 7.905 -0.827 5.680 1.00 72.35 H new ATOM 0 HA GLU A 55 8.990 -1.109 8.380 1.00 63.21 H new ATOM 0 HB2 GLU A 55 9.722 -2.000 5.603 1.00 20.12 H new ATOM 0 HB3 GLU A 55 11.006 -1.855 6.786 1.00 20.12 H new ATOM 0 HG2 GLU A 55 10.006 -4.149 6.606 1.00 13.11 H new ATOM 0 HG3 GLU A 55 10.008 -3.481 8.226 1.00 13.11 H new ATOM 312 N ALA A 56 9.601 1.441 8.012 1.00 11.33 N ATOM 313 CA ALA A 56 10.329 2.703 8.064 1.00 41.41 C ATOM 314 C ALA A 56 10.365 3.258 9.484 1.00 75.33 C ATOM 315 O ALA A 56 9.325 3.559 10.069 1.00 13.33 O ATOM 316 CB ALA A 56 9.702 3.713 7.115 1.00 52.52 C ATOM 0 H ALA A 56 8.739 1.428 8.557 1.00 11.33 H new ATOM 0 HA ALA A 56 11.356 2.515 7.750 1.00 41.41 H new ATOM 0 HB1 ALA A 56 10.256 4.651 7.164 1.00 52.52 H new ATOM 0 HB2 ALA A 56 9.735 3.325 6.097 1.00 52.52 H new ATOM 0 HB3 ALA A 56 8.665 3.888 7.403 1.00 52.52 H new ATOM 322 N ALA A 57 11.568 3.392 10.032 1.00 33.42 N ATOM 323 CA ALA A 57 11.738 3.912 11.383 1.00 52.04 C ATOM 324 C ALA A 57 12.129 5.385 11.357 1.00 62.24 C ATOM 325 O ALA A 57 11.858 6.124 12.303 1.00 2.34 O ATOM 326 CB ALA A 57 12.783 3.099 12.134 1.00 62.30 C ATOM 0 H ALA A 57 12.439 3.148 9.561 1.00 33.42 H new ATOM 0 HA ALA A 57 10.784 3.825 11.903 1.00 52.04 H new ATOM 0 HB1 ALA A 57 12.900 3.498 13.141 1.00 62.30 H new ATOM 0 HB2 ALA A 57 12.463 2.059 12.191 1.00 62.30 H new ATOM 0 HB3 ALA A 57 13.736 3.157 11.608 1.00 62.30 H new ATOM 332 N GLU A 58 12.769 5.805 10.271 1.00 33.44 N ATOM 333 CA GLU A 58 13.199 7.191 10.124 1.00 33.24 C ATOM 334 C GLU A 58 12.777 7.751 8.769 1.00 44.13 C ATOM 335 O GLU A 58 13.406 8.670 8.244 1.00 52.51 O ATOM 336 CB GLU A 58 14.717 7.296 10.283 1.00 61.12 C ATOM 337 CG GLU A 58 15.494 6.622 9.165 1.00 52.10 C ATOM 338 CD GLU A 58 16.935 6.336 9.547 1.00 54.12 C ATOM 339 OE1 GLU A 58 17.598 7.247 10.084 1.00 64.25 O ATOM 340 OE2 GLU A 58 17.397 5.202 9.306 1.00 24.14 O ATOM 0 H GLU A 58 13.002 5.205 9.479 1.00 33.44 H new ATOM 0 HA GLU A 58 12.718 7.779 10.905 1.00 33.24 H new ATOM 0 HB2 GLU A 58 14.997 8.348 10.326 1.00 61.12 H new ATOM 0 HB3 GLU A 58 15.006 6.850 11.235 1.00 61.12 H new ATOM 0 HG2 GLU A 58 15.001 5.688 8.896 1.00 52.10 H new ATOM 0 HG3 GLU A 58 15.476 7.258 8.280 1.00 52.10 H new ATOM 347 N ALA A 59 11.711 7.190 8.209 1.00 2.41 N ATOM 348 CA ALA A 59 11.205 7.633 6.916 1.00 71.32 C ATOM 349 C ALA A 59 9.708 7.917 6.981 1.00 10.24 C ATOM 350 O ALA A 59 8.896 7.122 6.508 1.00 22.23 O ATOM 351 CB ALA A 59 11.501 6.592 5.848 1.00 33.13 C ATOM 0 H ALA A 59 11.181 6.427 8.631 1.00 2.41 H new ATOM 0 HA ALA A 59 11.713 8.561 6.653 1.00 71.32 H new ATOM 0 HB1 ALA A 59 11.117 6.937 4.888 1.00 33.13 H new ATOM 0 HB2 ALA A 59 12.578 6.441 5.775 1.00 33.13 H new ATOM 0 HB3 ALA A 59 11.020 5.651 6.114 1.00 33.13 H new ATOM 357 N GLU A 60 9.350 9.054 7.569 1.00 34.21 N ATOM 358 CA GLU A 60 7.949 9.440 7.697 1.00 50.21 C ATOM 359 C GLU A 60 7.345 9.750 6.330 1.00 72.43 C ATOM 360 O GLU A 60 7.576 10.818 5.765 1.00 3.20 O ATOM 361 CB GLU A 60 7.814 10.656 8.615 1.00 1.52 C ATOM 362 CG GLU A 60 6.485 10.719 9.348 1.00 4.11 C ATOM 363 CD GLU A 60 5.338 11.130 8.443 1.00 52.54 C ATOM 364 OE1 GLU A 60 5.450 12.188 7.790 1.00 71.13 O ATOM 365 OE2 GLU A 60 4.331 10.394 8.390 1.00 70.35 O ATOM 0 H GLU A 60 10.010 9.724 7.964 1.00 34.21 H new ATOM 0 HA GLU A 60 7.405 8.603 8.134 1.00 50.21 H new ATOM 0 HB2 GLU A 60 8.622 10.641 9.346 1.00 1.52 H new ATOM 0 HB3 GLU A 60 7.937 11.563 8.023 1.00 1.52 H new ATOM 0 HG2 GLU A 60 6.268 9.744 9.783 1.00 4.11 H new ATOM 0 HG3 GLU A 60 6.563 11.426 10.174 1.00 4.11 H new ATOM 372 N ALA A 61 6.569 8.808 5.805 1.00 71.11 N ATOM 373 CA ALA A 61 5.930 8.980 4.506 1.00 43.23 C ATOM 374 C ALA A 61 4.501 9.490 4.662 1.00 64.14 C ATOM 375 O ALA A 61 3.918 9.412 5.743 1.00 75.10 O ATOM 376 CB ALA A 61 5.943 7.670 3.733 1.00 55.13 C ATOM 0 H ALA A 61 6.367 7.917 6.259 1.00 71.11 H new ATOM 0 HA ALA A 61 6.496 9.724 3.946 1.00 43.23 H new ATOM 0 HB1 ALA A 61 5.463 7.814 2.765 1.00 55.13 H new ATOM 0 HB2 ALA A 61 6.973 7.347 3.582 1.00 55.13 H new ATOM 0 HB3 ALA A 61 5.403 6.909 4.297 1.00 55.13 H new ATOM 382 N GLU A 62 3.943 10.015 3.575 1.00 41.30 N ATOM 383 CA GLU A 62 2.582 10.540 3.592 1.00 51.24 C ATOM 384 C GLU A 62 1.681 9.747 2.649 1.00 43.13 C ATOM 385 O GLU A 62 0.703 10.272 2.119 1.00 32.20 O ATOM 386 CB GLU A 62 2.578 12.017 3.197 1.00 53.13 C ATOM 387 CG GLU A 62 3.354 12.906 4.154 1.00 53.03 C ATOM 388 CD GLU A 62 2.836 14.332 4.178 1.00 24.31 C ATOM 389 OE1 GLU A 62 1.973 14.662 3.337 1.00 72.21 O ATOM 390 OE2 GLU A 62 3.294 15.115 5.034 1.00 44.35 O ATOM 0 H GLU A 62 4.412 10.088 2.672 1.00 41.30 H new ATOM 0 HA GLU A 62 2.194 10.441 4.606 1.00 51.24 H new ATOM 0 HB2 GLU A 62 3.001 12.118 2.197 1.00 53.13 H new ATOM 0 HB3 GLU A 62 1.547 12.367 3.144 1.00 53.13 H new ATOM 0 HG2 GLU A 62 3.299 12.487 5.159 1.00 53.03 H new ATOM 0 HG3 GLU A 62 4.406 12.910 3.868 1.00 53.03 H new ATOM 397 N LYS A 63 2.019 8.478 2.445 1.00 4.24 N ATOM 398 CA LYS A 63 1.243 7.610 1.568 1.00 61.32 C ATOM 399 C LYS A 63 1.625 6.148 1.771 1.00 64.20 C ATOM 400 O LYS A 63 2.603 5.840 2.452 1.00 12.23 O ATOM 401 CB LYS A 63 1.456 8.007 0.105 1.00 15.42 C ATOM 402 CG LYS A 63 2.726 7.434 -0.501 1.00 2.45 C ATOM 403 CD LYS A 63 3.964 7.930 0.227 1.00 44.44 C ATOM 404 CE LYS A 63 5.210 7.789 -0.634 1.00 40.20 C ATOM 405 NZ LYS A 63 6.288 8.725 -0.206 1.00 13.45 N ATOM 0 H LYS A 63 2.826 8.028 2.876 1.00 4.24 H new ATOM 0 HA LYS A 63 0.189 7.729 1.820 1.00 61.32 H new ATOM 0 HB2 LYS A 63 0.600 7.673 -0.482 1.00 15.42 H new ATOM 0 HB3 LYS A 63 1.487 9.094 0.033 1.00 15.42 H new ATOM 0 HG2 LYS A 63 2.691 6.345 -0.460 1.00 2.45 H new ATOM 0 HG3 LYS A 63 2.786 7.712 -1.553 1.00 2.45 H new ATOM 0 HD2 LYS A 63 3.829 8.975 0.506 1.00 44.44 H new ATOM 0 HD3 LYS A 63 4.094 7.368 1.152 1.00 44.44 H new ATOM 0 HE2 LYS A 63 5.576 6.764 -0.579 1.00 40.20 H new ATOM 0 HE3 LYS A 63 4.955 7.981 -1.676 1.00 40.20 H new ATOM 0 HZ1 LYS A 63 7.120 8.599 -0.817 1.00 13.45 H new ATOM 0 HZ2 LYS A 63 5.948 9.705 -0.283 1.00 13.45 H new ATOM 0 HZ3 LYS A 63 6.549 8.526 0.781 1.00 13.45 H new ATOM 419 N CYS A 64 0.850 5.250 1.172 1.00 74.14 N ATOM 420 CA CYS A 64 1.108 3.820 1.286 1.00 42.13 C ATOM 421 C CYS A 64 1.194 3.171 -0.093 1.00 64.53 C ATOM 422 O CYS A 64 0.560 3.626 -1.045 1.00 62.20 O ATOM 423 CB CYS A 64 0.009 3.146 2.111 1.00 0.21 C ATOM 424 SG CYS A 64 -1.668 3.763 1.760 1.00 65.43 S ATOM 0 H CYS A 64 0.038 5.488 0.603 1.00 74.14 H new ATOM 0 HA CYS A 64 2.065 3.688 1.791 1.00 42.13 H new ATOM 0 HB2 CYS A 64 0.036 2.072 1.924 1.00 0.21 H new ATOM 0 HB3 CYS A 64 0.224 3.291 3.170 1.00 0.21 H new ATOM 429 N SER A 65 1.982 2.105 -0.190 1.00 33.33 N ATOM 430 CA SER A 65 2.155 1.396 -1.453 1.00 52.54 C ATOM 431 C SER A 65 0.943 0.519 -1.754 1.00 15.13 C ATOM 432 O SER A 65 0.367 0.586 -2.841 1.00 32.30 O ATOM 433 CB SER A 65 3.421 0.538 -1.411 1.00 10.23 C ATOM 434 OG SER A 65 4.565 1.330 -1.144 1.00 1.15 O ATOM 0 H SER A 65 2.510 1.713 0.590 1.00 33.33 H new ATOM 0 HA SER A 65 2.252 2.137 -2.247 1.00 52.54 H new ATOM 0 HB2 SER A 65 3.319 -0.229 -0.644 1.00 10.23 H new ATOM 0 HB3 SER A 65 3.546 0.022 -2.363 1.00 10.23 H new ATOM 0 HG SER A 65 5.361 0.758 -1.121 1.00 1.15 H new ATOM 440 N CYS A 66 0.560 -0.303 -0.782 1.00 74.35 N ATOM 441 CA CYS A 66 -0.583 -1.194 -0.941 1.00 32.13 C ATOM 442 C CYS A 66 -1.743 -0.476 -1.626 1.00 52.14 C ATOM 443 O CYS A 66 -2.475 -1.071 -2.416 1.00 5.45 O ATOM 444 CB CYS A 66 -1.032 -1.728 0.421 1.00 20.31 C ATOM 445 SG CYS A 66 -0.688 -0.603 1.811 1.00 63.11 S ATOM 0 H CYS A 66 1.025 -0.370 0.124 1.00 74.35 H new ATOM 0 HA CYS A 66 -0.276 -2.030 -1.569 1.00 32.13 H new ATOM 0 HB2 CYS A 66 -2.103 -1.928 0.386 1.00 20.31 H new ATOM 0 HB3 CYS A 66 -0.536 -2.681 0.607 1.00 20.31 H new ATOM 450 N CYS A 67 -1.901 0.807 -1.316 1.00 71.02 N ATOM 451 CA CYS A 67 -2.970 1.607 -1.901 1.00 14.55 C ATOM 452 C CYS A 67 -2.404 2.814 -2.643 1.00 52.33 C ATOM 453 O CYS A 67 -2.537 3.950 -2.192 1.00 63.32 O ATOM 454 CB CYS A 67 -3.941 2.073 -0.813 1.00 51.32 C ATOM 455 SG CYS A 67 -4.654 0.719 0.176 1.00 4.25 S ATOM 0 H CYS A 67 -1.303 1.314 -0.664 1.00 71.02 H new ATOM 0 HA CYS A 67 -3.507 0.983 -2.615 1.00 14.55 H new ATOM 0 HB2 CYS A 67 -3.420 2.760 -0.146 1.00 51.32 H new ATOM 0 HB3 CYS A 67 -4.751 2.634 -1.280 1.00 51.32 H new ATOM 460 N GLN A 68 -1.771 2.556 -3.783 1.00 44.03 N ATOM 461 CA GLN A 68 -1.182 3.622 -4.587 1.00 61.34 C ATOM 462 C GLN A 68 -1.410 3.371 -6.074 1.00 41.22 C ATOM 463 O GLN A 68 -2.110 2.422 -6.423 1.00 33.22 O ATOM 464 CB GLN A 68 0.316 3.737 -4.301 1.00 74.22 C ATOM 465 CG GLN A 68 1.046 4.676 -5.248 1.00 22.03 C ATOM 466 CD GLN A 68 0.409 6.051 -5.312 1.00 24.05 C ATOM 467 OE1 GLN A 68 -0.419 6.273 -6.327 1.00 64.12 O flip ATOM 468 NE2 GLN A 68 0.658 6.904 -4.460 1.00 21.01 N flip ATOM 0 H GLN A 68 -1.653 1.620 -4.171 1.00 44.03 H new ATOM 0 HA GLN A 68 -1.669 4.559 -4.316 1.00 61.34 H new ATOM 0 HB2 GLN A 68 0.456 4.085 -3.278 1.00 74.22 H new ATOM 0 HB3 GLN A 68 0.767 2.747 -4.365 1.00 74.22 H new ATOM 0 HG2 GLN A 68 2.083 4.775 -4.928 1.00 22.03 H new ATOM 0 HG3 GLN A 68 1.061 4.240 -6.247 1.00 22.03 H new ATOM 0 HE21 GLN A 68 1.300 6.690 -3.697 1.00 21.01 H new ATOM 0 HE22 GLN A 68 0.222 7.824 -4.517 1.00 21.01 H new TER 477 GLN A 68 HETATM 478 CD CD A 69 -7.425 1.978 6.476 1.00 0.15 CD HETATM 479 CD CD A 70 -4.077 3.669 4.908 1.00 53.23 CD HETATM 480 CD CD A 71 -6.351 2.473 1.598 1.00 43.23 CD HETATM 481 CD CD A 72 -2.723 1.123 2.186 1.00 33.44 CD