USER MOD reduce.3.24.130724 H: found=0, std=0, add=221, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 221 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 Set 1.1: A 20 THR OG1 : rot -13:sc= -1.74! USER MOD Set 1.2: A 27 LYS NZ :NH3+ 145:sc= -1.43! (180deg=-4.83!) USER MOD Single : A 10 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 11 HIS : no HD1:sc= -0.483! C(o=-0.48!,f=-9.3!) USER MOD Single : A 13 LYS NZ :NH3+ 146:sc= 0.326! (180deg=-0.85!) USER MOD Single : A 15 LYS NZ :NH3+ 166:sc= 1.38! (180deg=0.923!) USER MOD Single : A 16 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 18 LYS NZ :NH3+ -153:sc= -0.448! (180deg=-2.23!) USER MOD Single : A 23 ASN : amide:sc= -4.17! C(o=-4.2!,f=-4.1!) USER MOD Single : A 29 ASN : amide:sc= -0.118 K(o=-0.12,f=-2.5!) USER MOD Single : A 32 LYS NZ :NH3+ 147:sc= -0.265! (180deg=-6.03!) USER MOD Single : A 33 LYS NZ :NH3+ -168:sc= 0.317! (180deg=-0.449!) USER MOD ----------------------------------------------------------------- ATOM 37 N GLY A 4 4.859 8.161 -0.833 1.00 0.37 N ATOM 38 CA GLY A 4 4.363 7.095 0.034 1.00 0.34 C ATOM 39 C GLY A 4 3.843 5.915 -0.778 1.00 0.28 C ATOM 40 O GLY A 4 4.090 4.765 -0.435 1.00 0.29 O ATOM 0 HA2 GLY A 4 5.162 6.760 0.695 1.00 0.34 H new ATOM 0 HA3 GLY A 4 3.566 7.481 0.669 1.00 0.34 H new ATOM 44 N CYS A 5 3.120 6.203 -1.860 1.00 0.31 N ATOM 45 CA CYS A 5 2.571 5.145 -2.702 1.00 0.33 C ATOM 46 C CYS A 5 3.666 4.198 -3.186 1.00 0.31 C ATOM 47 O CYS A 5 3.382 3.060 -3.549 1.00 0.37 O ATOM 48 CB CYS A 5 1.832 5.750 -3.901 1.00 0.40 C ATOM 49 SG CYS A 5 0.419 6.719 -3.308 1.00 0.41 S ATOM 0 H CYS A 5 2.903 7.150 -2.170 1.00 0.31 H new ATOM 0 HA CYS A 5 1.867 4.570 -2.101 1.00 0.33 H new ATOM 0 HB2 CYS A 5 2.507 6.384 -4.476 1.00 0.40 H new ATOM 0 HB3 CYS A 5 1.491 4.959 -4.569 1.00 0.40 H new ATOM 54 N ALA A 6 4.915 4.653 -3.165 1.00 0.28 N ATOM 55 CA ALA A 6 6.027 3.798 -3.577 1.00 0.30 C ATOM 56 C ALA A 6 6.550 3.040 -2.361 1.00 0.27 C ATOM 57 O ALA A 6 6.795 1.828 -2.408 1.00 0.32 O ATOM 58 CB ALA A 6 7.147 4.638 -4.196 1.00 0.34 C ATOM 0 H ALA A 6 5.182 5.593 -2.872 1.00 0.28 H new ATOM 0 HA ALA A 6 5.678 3.089 -4.328 1.00 0.30 H new ATOM 0 HB1 ALA A 6 7.967 3.986 -4.497 1.00 0.34 H new ATOM 0 HB2 ALA A 6 6.765 5.167 -5.069 1.00 0.34 H new ATOM 0 HB3 ALA A 6 7.508 5.360 -3.463 1.00 0.34 H new ATOM 64 N GLU A 7 6.691 3.760 -1.259 1.00 0.24 N ATOM 65 CA GLU A 7 7.154 3.150 -0.024 1.00 0.25 C ATOM 66 C GLU A 7 6.064 2.243 0.545 1.00 0.23 C ATOM 67 O GLU A 7 6.346 1.172 1.069 1.00 0.28 O ATOM 68 CB GLU A 7 7.531 4.234 0.990 1.00 0.33 C ATOM 69 CG GLU A 7 9.054 4.409 0.989 1.00 0.47 C ATOM 70 CD GLU A 7 9.503 5.186 2.219 1.00 0.53 C ATOM 71 OE1 GLU A 7 9.418 6.403 2.187 1.00 0.77 O ATOM 72 OE2 GLU A 7 9.936 4.556 3.170 1.00 0.82 O ATOM 0 H GLU A 7 6.493 4.759 -1.195 1.00 0.24 H new ATOM 0 HA GLU A 7 8.039 2.549 -0.232 1.00 0.25 H new ATOM 0 HB2 GLU A 7 7.044 5.175 0.734 1.00 0.33 H new ATOM 0 HB3 GLU A 7 7.184 3.956 1.985 1.00 0.33 H new ATOM 0 HG2 GLU A 7 9.538 3.433 0.972 1.00 0.47 H new ATOM 0 HG3 GLU A 7 9.365 4.935 0.086 1.00 0.47 H new ATOM 79 N CYS A 8 4.816 2.682 0.420 1.00 0.24 N ATOM 80 CA CYS A 8 3.678 1.909 0.912 1.00 0.27 C ATOM 81 C CYS A 8 3.821 0.432 0.550 1.00 0.29 C ATOM 82 O CYS A 8 3.858 -0.426 1.435 1.00 0.33 O ATOM 83 CB CYS A 8 2.371 2.477 0.360 1.00 0.30 C ATOM 84 SG CYS A 8 1.428 3.160 1.739 1.00 0.34 S ATOM 0 H CYS A 8 4.565 3.569 -0.018 1.00 0.24 H new ATOM 0 HA CYS A 8 3.658 1.986 1.999 1.00 0.27 H new ATOM 0 HB2 CYS A 8 2.575 3.250 -0.381 1.00 0.30 H new ATOM 0 HB3 CYS A 8 1.799 1.697 -0.142 1.00 0.30 H new ATOM 89 N PRO A 9 3.931 0.113 -0.720 1.00 0.30 N ATOM 90 CA PRO A 9 4.111 -1.294 -1.166 1.00 0.35 C ATOM 91 C PRO A 9 5.431 -1.847 -0.645 1.00 0.31 C ATOM 92 O PRO A 9 5.506 -2.994 -0.202 1.00 0.35 O ATOM 93 CB PRO A 9 4.099 -1.222 -2.697 1.00 0.42 C ATOM 94 CG PRO A 9 4.378 0.204 -3.040 1.00 0.41 C ATOM 95 CD PRO A 9 3.898 1.046 -1.857 1.00 0.34 C ATOM 0 HA PRO A 9 3.333 -1.958 -0.790 1.00 0.35 H new ATOM 0 HB2 PRO A 9 4.853 -1.882 -3.125 1.00 0.42 H new ATOM 0 HB3 PRO A 9 3.135 -1.539 -3.096 1.00 0.42 H new ATOM 0 HG2 PRO A 9 5.442 0.358 -3.217 1.00 0.41 H new ATOM 0 HG3 PRO A 9 3.858 0.490 -3.954 1.00 0.41 H new ATOM 0 HD2 PRO A 9 4.548 1.904 -1.688 1.00 0.34 H new ATOM 0 HD3 PRO A 9 2.894 1.435 -2.025 1.00 0.34 H new ATOM 103 N MET A 10 6.468 -1.011 -0.674 1.00 0.31 N ATOM 104 CA MET A 10 7.776 -1.422 -0.175 1.00 0.33 C ATOM 105 C MET A 10 7.698 -1.714 1.326 1.00 0.32 C ATOM 106 O MET A 10 8.330 -2.643 1.824 1.00 0.42 O ATOM 107 CB MET A 10 8.801 -0.318 -0.444 1.00 0.39 C ATOM 108 CG MET A 10 9.302 -0.415 -1.888 1.00 0.56 C ATOM 109 SD MET A 10 10.998 0.213 -1.978 1.00 1.54 S ATOM 110 CE MET A 10 11.578 -0.859 -3.315 1.00 2.03 C ATOM 0 H MET A 10 6.428 -0.057 -1.033 1.00 0.31 H new ATOM 0 HA MET A 10 8.086 -2.330 -0.692 1.00 0.33 H new ATOM 0 HB2 MET A 10 8.350 0.659 -0.271 1.00 0.39 H new ATOM 0 HB3 MET A 10 9.638 -0.410 0.248 1.00 0.39 H new ATOM 0 HG2 MET A 10 9.267 -1.450 -2.228 1.00 0.56 H new ATOM 0 HG3 MET A 10 8.654 0.160 -2.549 1.00 0.56 H new ATOM 0 HE1 MET A 10 12.622 -0.634 -3.535 1.00 2.03 H new ATOM 0 HE2 MET A 10 11.488 -1.902 -3.011 1.00 2.03 H new ATOM 0 HE3 MET A 10 10.975 -0.688 -4.206 1.00 2.03 H new ATOM 120 N HIS A 11 6.905 -0.914 2.038 1.00 0.29 N ATOM 121 CA HIS A 11 6.728 -1.083 3.480 1.00 0.32 C ATOM 122 C HIS A 11 5.775 -2.248 3.779 1.00 0.28 C ATOM 123 O HIS A 11 5.241 -2.355 4.889 1.00 0.32 O ATOM 124 CB HIS A 11 6.139 0.205 4.067 1.00 0.40 C ATOM 125 CG HIS A 11 7.226 1.214 4.329 1.00 0.48 C ATOM 126 ND1 HIS A 11 7.578 1.607 5.610 1.00 1.20 N ATOM 127 CD2 HIS A 11 8.007 1.955 3.484 1.00 0.71 C ATOM 128 CE1 HIS A 11 8.531 2.552 5.495 1.00 1.15 C ATOM 129 NE2 HIS A 11 8.826 2.802 4.218 1.00 0.63 N ATOM 0 H HIS A 11 6.374 -0.140 1.638 1.00 0.29 H new ATOM 0 HA HIS A 11 7.698 -1.299 3.928 1.00 0.32 H new ATOM 0 HB2 HIS A 11 5.406 0.623 3.377 1.00 0.40 H new ATOM 0 HB3 HIS A 11 5.612 -0.019 4.995 1.00 0.40 H new ATOM 0 HD2 HIS A 11 7.989 1.890 2.406 1.00 0.71 H new ATOM 0 HE1 HIS A 11 8.999 3.047 6.333 1.00 1.15 H new ATOM 0 HE2 HIS A 11 9.507 3.471 3.859 1.00 0.63 H new ATOM 137 N CYS A 12 5.567 -3.114 2.790 1.00 0.27 N ATOM 138 CA CYS A 12 4.671 -4.262 2.951 1.00 0.26 C ATOM 139 C CYS A 12 5.461 -5.516 3.304 1.00 0.29 C ATOM 140 O CYS A 12 6.592 -5.698 2.860 1.00 0.34 O ATOM 141 CB CYS A 12 3.861 -4.503 1.677 1.00 0.28 C ATOM 142 SG CYS A 12 2.132 -4.793 2.121 1.00 0.29 S ATOM 0 H CYS A 12 6.004 -3.045 1.871 1.00 0.27 H new ATOM 0 HA CYS A 12 3.983 -4.036 3.766 1.00 0.26 H new ATOM 0 HB2 CYS A 12 3.939 -3.642 1.013 1.00 0.28 H new ATOM 0 HB3 CYS A 12 4.259 -5.361 1.135 1.00 0.28 H new ATOM 147 N LYS A 13 4.866 -6.356 4.143 1.00 0.32 N ATOM 148 CA LYS A 13 5.530 -7.574 4.598 1.00 0.39 C ATOM 149 C LYS A 13 5.109 -8.800 3.777 1.00 0.42 C ATOM 150 O LYS A 13 3.948 -8.952 3.394 1.00 0.41 O ATOM 151 CB LYS A 13 5.206 -7.795 6.080 1.00 0.49 C ATOM 152 CG LYS A 13 6.057 -6.850 6.945 1.00 0.54 C ATOM 153 CD LYS A 13 5.421 -5.449 6.987 1.00 0.60 C ATOM 154 CE LYS A 13 6.504 -4.380 6.788 1.00 0.71 C ATOM 155 NZ LYS A 13 5.906 -3.025 6.985 1.00 0.83 N ATOM 0 H LYS A 13 3.929 -6.218 4.521 1.00 0.32 H new ATOM 0 HA LYS A 13 6.604 -7.450 4.461 1.00 0.39 H new ATOM 0 HB2 LYS A 13 4.147 -7.614 6.261 1.00 0.49 H new ATOM 0 HB3 LYS A 13 5.404 -8.831 6.354 1.00 0.49 H new ATOM 0 HG2 LYS A 13 6.142 -7.249 7.956 1.00 0.54 H new ATOM 0 HG3 LYS A 13 7.067 -6.787 6.541 1.00 0.54 H new ATOM 0 HD2 LYS A 13 4.663 -5.361 6.209 1.00 0.60 H new ATOM 0 HD3 LYS A 13 4.918 -5.297 7.942 1.00 0.60 H new ATOM 0 HE2 LYS A 13 7.319 -4.536 7.495 1.00 0.71 H new ATOM 0 HE3 LYS A 13 6.930 -4.460 5.788 1.00 0.71 H new ATOM 0 HZ1 LYS A 13 6.611 -2.393 7.415 1.00 0.83 H new ATOM 0 HZ2 LYS A 13 5.611 -2.639 6.066 1.00 0.83 H new ATOM 0 HZ3 LYS A 13 5.079 -3.098 7.611 1.00 0.83 H new ATOM 169 N GLY A 14 6.094 -9.659 3.505 1.00 0.49 N ATOM 170 CA GLY A 14 5.898 -10.883 2.719 1.00 0.56 C ATOM 171 C GLY A 14 4.586 -11.602 3.037 1.00 0.58 C ATOM 172 O GLY A 14 4.168 -11.679 4.192 1.00 0.62 O ATOM 0 H GLY A 14 7.054 -9.526 3.824 1.00 0.49 H new ATOM 0 HA2 GLY A 14 5.919 -10.633 1.658 1.00 0.56 H new ATOM 0 HA3 GLY A 14 6.730 -11.562 2.903 1.00 0.56 H new ATOM 176 N LYS A 15 3.962 -12.139 1.984 1.00 0.60 N ATOM 177 CA LYS A 15 2.700 -12.886 2.095 1.00 0.64 C ATOM 178 C LYS A 15 1.488 -11.964 1.960 1.00 0.55 C ATOM 179 O LYS A 15 0.391 -12.421 1.621 1.00 0.60 O ATOM 180 CB LYS A 15 2.633 -13.645 3.428 1.00 0.76 C ATOM 181 CG LYS A 15 1.712 -14.863 3.290 1.00 0.88 C ATOM 182 CD LYS A 15 0.332 -14.544 3.883 1.00 0.96 C ATOM 183 CE LYS A 15 -0.771 -15.040 2.942 1.00 1.08 C ATOM 184 NZ LYS A 15 -1.294 -13.888 2.147 1.00 1.11 N ATOM 0 H LYS A 15 4.315 -12.069 1.030 1.00 0.60 H new ATOM 0 HA LYS A 15 2.675 -13.604 1.275 1.00 0.64 H new ATOM 0 HB2 LYS A 15 3.632 -13.965 3.725 1.00 0.76 H new ATOM 0 HB3 LYS A 15 2.263 -12.986 4.213 1.00 0.76 H new ATOM 0 HG2 LYS A 15 1.612 -15.137 2.240 1.00 0.88 H new ATOM 0 HG3 LYS A 15 2.149 -15.720 3.803 1.00 0.88 H new ATOM 0 HD2 LYS A 15 0.228 -15.018 4.859 1.00 0.96 H new ATOM 0 HD3 LYS A 15 0.233 -13.470 4.038 1.00 0.96 H new ATOM 0 HE2 LYS A 15 -0.379 -15.809 2.276 1.00 1.08 H new ATOM 0 HE3 LYS A 15 -1.577 -15.497 3.516 1.00 1.08 H new ATOM 0 HZ1 LYS A 15 -1.862 -14.244 1.352 1.00 1.11 H new ATOM 0 HZ2 LYS A 15 -1.887 -13.287 2.755 1.00 1.11 H new ATOM 0 HZ3 LYS A 15 -0.497 -13.329 1.780 1.00 1.11 H new ATOM 198 N MET A 16 1.685 -10.673 2.212 1.00 0.44 N ATOM 199 CA MET A 16 0.600 -9.697 2.101 1.00 0.40 C ATOM 200 C MET A 16 1.127 -8.397 1.494 1.00 0.28 C ATOM 201 O MET A 16 1.717 -7.581 2.200 1.00 0.32 O ATOM 202 CB MET A 16 0.013 -9.405 3.492 1.00 0.54 C ATOM 203 CG MET A 16 -0.378 -10.711 4.192 1.00 0.76 C ATOM 204 SD MET A 16 -1.997 -11.258 3.598 1.00 1.25 S ATOM 205 CE MET A 16 -2.806 -11.374 5.213 1.00 1.55 C ATOM 0 H MET A 16 2.582 -10.277 2.494 1.00 0.44 H new ATOM 0 HA MET A 16 -0.177 -10.109 1.457 1.00 0.40 H new ATOM 0 HB2 MET A 16 0.743 -8.866 4.096 1.00 0.54 H new ATOM 0 HB3 MET A 16 -0.861 -8.760 3.397 1.00 0.54 H new ATOM 0 HG2 MET A 16 0.371 -11.479 3.996 1.00 0.76 H new ATOM 0 HG3 MET A 16 -0.407 -10.562 5.271 1.00 0.76 H new ATOM 0 HE1 MET A 16 -3.837 -11.702 5.081 1.00 1.55 H new ATOM 0 HE2 MET A 16 -2.274 -12.093 5.836 1.00 1.55 H new ATOM 0 HE3 MET A 16 -2.795 -10.397 5.696 1.00 1.55 H new ATOM 215 N ALA A 17 0.927 -8.199 0.190 1.00 0.24 N ATOM 216 CA ALA A 17 1.423 -6.977 -0.444 1.00 0.26 C ATOM 217 C ALA A 17 0.461 -6.403 -1.482 1.00 0.30 C ATOM 218 O ALA A 17 0.248 -6.974 -2.555 1.00 0.36 O ATOM 219 CB ALA A 17 2.768 -7.237 -1.105 1.00 0.34 C ATOM 0 H ALA A 17 0.441 -8.846 -0.431 1.00 0.24 H new ATOM 0 HA ALA A 17 1.522 -6.240 0.353 1.00 0.26 H new ATOM 0 HB1 ALA A 17 3.127 -6.320 -1.573 1.00 0.34 H new ATOM 0 HB2 ALA A 17 3.486 -7.565 -0.353 1.00 0.34 H new ATOM 0 HB3 ALA A 17 2.657 -8.012 -1.863 1.00 0.34 H new ATOM 225 N LYS A 18 -0.077 -5.246 -1.144 1.00 0.28 N ATOM 226 CA LYS A 18 -0.985 -4.505 -2.018 1.00 0.33 C ATOM 227 C LYS A 18 -1.091 -3.059 -1.529 1.00 0.32 C ATOM 228 O LYS A 18 -1.608 -2.799 -0.438 1.00 0.36 O ATOM 229 CB LYS A 18 -2.379 -5.151 -2.106 1.00 0.40 C ATOM 230 CG LYS A 18 -2.632 -6.126 -0.949 1.00 0.40 C ATOM 231 CD LYS A 18 -3.348 -7.371 -1.494 1.00 0.46 C ATOM 232 CE LYS A 18 -2.320 -8.437 -1.888 1.00 0.48 C ATOM 233 NZ LYS A 18 -1.666 -8.049 -3.174 1.00 0.51 N ATOM 0 H LYS A 18 0.101 -4.786 -0.251 1.00 0.28 H new ATOM 0 HA LYS A 18 -0.570 -4.527 -3.026 1.00 0.33 H new ATOM 0 HB2 LYS A 18 -3.141 -4.372 -2.097 1.00 0.40 H new ATOM 0 HB3 LYS A 18 -2.475 -5.680 -3.054 1.00 0.40 H new ATOM 0 HG2 LYS A 18 -1.689 -6.408 -0.481 1.00 0.40 H new ATOM 0 HG3 LYS A 18 -3.239 -5.649 -0.180 1.00 0.40 H new ATOM 0 HD2 LYS A 18 -4.027 -7.770 -0.740 1.00 0.46 H new ATOM 0 HD3 LYS A 18 -3.955 -7.102 -2.359 1.00 0.46 H new ATOM 0 HE2 LYS A 18 -1.570 -8.542 -1.104 1.00 0.48 H new ATOM 0 HE3 LYS A 18 -2.808 -9.406 -1.994 1.00 0.48 H new ATOM 0 HZ1 LYS A 18 -1.342 -8.904 -3.671 1.00 0.51 H new ATOM 0 HZ2 LYS A 18 -2.349 -7.539 -3.771 1.00 0.51 H new ATOM 0 HZ3 LYS A 18 -0.851 -7.433 -2.977 1.00 0.51 H new ATOM 247 N PRO A 19 -0.583 -2.125 -2.291 1.00 0.31 N ATOM 248 CA PRO A 19 -0.596 -0.687 -1.909 1.00 0.32 C ATOM 249 C PRO A 19 -1.935 0.000 -2.163 1.00 0.30 C ATOM 250 O PRO A 19 -2.441 0.012 -3.289 1.00 0.40 O ATOM 251 CB PRO A 19 0.496 -0.088 -2.792 1.00 0.38 C ATOM 252 CG PRO A 19 0.491 -0.924 -4.028 1.00 0.38 C ATOM 253 CD PRO A 19 0.058 -2.330 -3.604 1.00 0.36 C ATOM 0 HA PRO A 19 -0.432 -0.555 -0.840 1.00 0.32 H new ATOM 0 HB2 PRO A 19 0.290 0.957 -3.021 1.00 0.38 H new ATOM 0 HB3 PRO A 19 1.467 -0.120 -2.297 1.00 0.38 H new ATOM 0 HG2 PRO A 19 -0.195 -0.515 -4.770 1.00 0.38 H new ATOM 0 HG3 PRO A 19 1.480 -0.945 -4.486 1.00 0.38 H new ATOM 0 HD2 PRO A 19 -0.635 -2.768 -4.322 1.00 0.36 H new ATOM 0 HD3 PRO A 19 0.911 -3.005 -3.531 1.00 0.36 H new ATOM 261 N THR A 20 -2.479 0.596 -1.107 1.00 0.35 N ATOM 262 CA THR A 20 -3.736 1.328 -1.197 1.00 0.34 C ATOM 263 C THR A 20 -3.439 2.820 -1.130 1.00 0.28 C ATOM 264 O THR A 20 -2.976 3.327 -0.103 1.00 0.32 O ATOM 265 CB THR A 20 -4.678 0.941 -0.054 1.00 0.37 C ATOM 266 OG1 THR A 20 -4.145 1.406 1.183 1.00 0.37 O ATOM 267 CG2 THR A 20 -4.835 -0.578 -0.004 1.00 0.52 C ATOM 0 H THR A 20 -2.066 0.586 -0.174 1.00 0.35 H new ATOM 0 HA THR A 20 -4.225 1.080 -2.139 1.00 0.34 H new ATOM 0 HB THR A 20 -5.653 1.397 -0.224 1.00 0.37 H new ATOM 0 HG1 THR A 20 -3.214 1.682 1.055 1.00 0.37 H new ATOM 0 HG21 THR A 20 -5.506 -0.848 0.811 1.00 0.52 H new ATOM 0 HG22 THR A 20 -5.250 -0.932 -0.948 1.00 0.52 H new ATOM 0 HG23 THR A 20 -3.861 -1.039 0.160 1.00 0.52 H new ATOM 275 N CYS A 21 -3.674 3.513 -2.232 1.00 0.28 N ATOM 276 CA CYS A 21 -3.396 4.947 -2.293 1.00 0.31 C ATOM 277 C CYS A 21 -4.627 5.746 -2.705 1.00 0.35 C ATOM 278 O CYS A 21 -5.092 5.662 -3.841 1.00 0.44 O ATOM 279 CB CYS A 21 -2.239 5.212 -3.262 1.00 0.40 C ATOM 280 SG CYS A 21 -0.716 5.390 -2.294 1.00 0.37 S ATOM 0 H CYS A 21 -4.053 3.115 -3.091 1.00 0.28 H new ATOM 0 HA CYS A 21 -3.114 5.277 -1.293 1.00 0.31 H new ATOM 0 HB2 CYS A 21 -2.143 4.391 -3.973 1.00 0.40 H new ATOM 0 HB3 CYS A 21 -2.428 6.115 -3.842 1.00 0.40 H new ATOM 285 N GLU A 22 -5.132 6.537 -1.764 1.00 0.34 N ATOM 286 CA GLU A 22 -6.280 7.370 -1.988 1.00 0.41 C ATOM 287 C GLU A 22 -6.071 8.696 -1.270 1.00 0.45 C ATOM 288 O GLU A 22 -5.550 8.744 -0.157 1.00 0.48 O ATOM 289 CB GLU A 22 -7.553 6.680 -1.482 1.00 0.47 C ATOM 290 CG GLU A 22 -7.218 5.726 -0.319 1.00 0.56 C ATOM 291 CD GLU A 22 -6.998 4.293 -0.823 1.00 0.66 C ATOM 292 OE1 GLU A 22 -6.973 4.085 -2.031 1.00 1.09 O ATOM 293 OE2 GLU A 22 -6.837 3.418 0.016 1.00 0.87 O ATOM 0 H GLU A 22 -4.745 6.610 -0.823 1.00 0.34 H new ATOM 0 HA GLU A 22 -6.399 7.547 -3.057 1.00 0.41 H new ATOM 0 HB2 GLU A 22 -8.274 7.428 -1.152 1.00 0.47 H new ATOM 0 HB3 GLU A 22 -8.021 6.124 -2.294 1.00 0.47 H new ATOM 0 HG2 GLU A 22 -6.322 6.075 0.195 1.00 0.56 H new ATOM 0 HG3 GLU A 22 -8.029 5.738 0.410 1.00 0.56 H new ATOM 300 N ASN A 23 -6.459 9.753 -1.937 1.00 0.57 N ATOM 301 CA ASN A 23 -6.323 11.117 -1.408 1.00 0.69 C ATOM 302 C ASN A 23 -4.986 11.311 -0.690 1.00 0.62 C ATOM 303 O ASN A 23 -4.937 11.819 0.431 1.00 0.67 O ATOM 304 CB ASN A 23 -7.482 11.446 -0.453 1.00 0.82 C ATOM 305 CG ASN A 23 -7.959 10.197 0.279 1.00 0.83 C ATOM 306 OD1 ASN A 23 -7.545 9.935 1.404 1.00 0.95 O ATOM 307 ND2 ASN A 23 -8.825 9.413 -0.291 1.00 0.90 N ATOM 0 H ASN A 23 -6.881 9.709 -2.865 1.00 0.57 H new ATOM 0 HA ASN A 23 -6.355 11.800 -2.257 1.00 0.69 H new ATOM 0 HB2 ASN A 23 -7.160 12.195 0.270 1.00 0.82 H new ATOM 0 HB3 ASN A 23 -8.309 11.880 -1.015 1.00 0.82 H new ATOM 0 HD21 ASN A 23 -9.159 8.582 0.197 1.00 0.90 H new ATOM 0 HD22 ASN A 23 -9.170 9.629 -1.226 1.00 0.90 H new ATOM 314 N GLU A 24 -3.905 10.916 -1.353 1.00 0.57 N ATOM 315 CA GLU A 24 -2.560 11.058 -0.791 1.00 0.56 C ATOM 316 C GLU A 24 -2.347 10.131 0.405 1.00 0.50 C ATOM 317 O GLU A 24 -1.288 10.159 1.036 1.00 0.55 O ATOM 318 CB GLU A 24 -2.301 12.515 -0.376 1.00 0.65 C ATOM 319 CG GLU A 24 -2.559 13.448 -1.568 1.00 0.81 C ATOM 320 CD GLU A 24 -1.922 12.882 -2.834 1.00 1.05 C ATOM 321 OE1 GLU A 24 -0.765 13.176 -3.074 1.00 1.28 O ATOM 322 OE2 GLU A 24 -2.604 12.157 -3.542 1.00 1.35 O ATOM 0 H GLU A 24 -3.930 10.494 -2.281 1.00 0.57 H new ATOM 0 HA GLU A 24 -1.851 10.774 -1.568 1.00 0.56 H new ATOM 0 HB2 GLU A 24 -2.949 12.786 0.457 1.00 0.65 H new ATOM 0 HB3 GLU A 24 -1.273 12.627 -0.030 1.00 0.65 H new ATOM 0 HG2 GLU A 24 -3.632 13.571 -1.717 1.00 0.81 H new ATOM 0 HG3 GLU A 24 -2.151 14.437 -1.359 1.00 0.81 H new ATOM 329 N VAL A 25 -3.340 9.300 0.712 1.00 0.44 N ATOM 330 CA VAL A 25 -3.214 8.375 1.832 1.00 0.42 C ATOM 331 C VAL A 25 -2.805 6.998 1.320 1.00 0.34 C ATOM 332 O VAL A 25 -3.635 6.214 0.848 1.00 0.42 O ATOM 333 CB VAL A 25 -4.543 8.286 2.593 1.00 0.51 C ATOM 334 CG1 VAL A 25 -4.395 7.342 3.788 1.00 0.52 C ATOM 335 CG2 VAL A 25 -4.933 9.678 3.100 1.00 0.75 C ATOM 0 H VAL A 25 -4.226 9.248 0.210 1.00 0.44 H new ATOM 0 HA VAL A 25 -2.446 8.741 2.514 1.00 0.42 H new ATOM 0 HB VAL A 25 -5.314 7.906 1.923 1.00 0.51 H new ATOM 0 HG11 VAL A 25 -5.342 7.283 4.324 1.00 0.52 H new ATOM 0 HG12 VAL A 25 -4.115 6.349 3.435 1.00 0.52 H new ATOM 0 HG13 VAL A 25 -3.622 7.720 4.457 1.00 0.52 H new ATOM 0 HG21 VAL A 25 -5.877 9.617 3.641 1.00 0.75 H new ATOM 0 HG22 VAL A 25 -4.156 10.053 3.767 1.00 0.75 H new ATOM 0 HG23 VAL A 25 -5.043 10.356 2.254 1.00 0.75 H new ATOM 345 N CYS A 26 -1.507 6.718 1.412 1.00 0.28 N ATOM 346 CA CYS A 26 -0.971 5.444 0.955 1.00 0.24 C ATOM 347 C CYS A 26 -0.899 4.448 2.103 1.00 0.21 C ATOM 348 O CYS A 26 -0.433 4.773 3.195 1.00 0.28 O ATOM 349 CB CYS A 26 0.430 5.643 0.366 1.00 0.27 C ATOM 350 SG CYS A 26 1.686 5.154 1.571 1.00 0.31 S ATOM 0 H CYS A 26 -0.811 7.356 1.798 1.00 0.28 H new ATOM 0 HA CYS A 26 -1.637 5.051 0.187 1.00 0.24 H new ATOM 0 HB2 CYS A 26 0.538 5.052 -0.543 1.00 0.27 H new ATOM 0 HB3 CYS A 26 0.570 6.687 0.086 1.00 0.27 H new ATOM 355 N LYS A 27 -1.367 3.232 1.847 1.00 0.20 N ATOM 356 CA LYS A 27 -1.346 2.189 2.866 1.00 0.22 C ATOM 357 C LYS A 27 -1.333 0.815 2.205 1.00 0.23 C ATOM 358 O LYS A 27 -1.952 0.621 1.162 1.00 0.38 O ATOM 359 CB LYS A 27 -2.586 2.273 3.769 1.00 0.26 C ATOM 360 CG LYS A 27 -3.264 3.646 3.671 1.00 0.28 C ATOM 361 CD LYS A 27 -4.772 3.472 3.885 1.00 0.35 C ATOM 362 CE LYS A 27 -5.547 4.026 2.684 1.00 0.59 C ATOM 363 NZ LYS A 27 -4.998 3.468 1.411 1.00 0.43 N ATOM 0 H LYS A 27 -1.762 2.945 0.951 1.00 0.20 H new ATOM 0 HA LYS A 27 -0.448 2.334 3.467 1.00 0.22 H new ATOM 0 HB2 LYS A 27 -3.296 1.495 3.487 1.00 0.26 H new ATOM 0 HB3 LYS A 27 -2.298 2.082 4.803 1.00 0.26 H new ATOM 0 HG2 LYS A 27 -2.853 4.324 4.419 1.00 0.28 H new ATOM 0 HG3 LYS A 27 -3.071 4.093 2.696 1.00 0.28 H new ATOM 0 HD2 LYS A 27 -5.007 2.417 4.023 1.00 0.35 H new ATOM 0 HD3 LYS A 27 -5.079 3.989 4.794 1.00 0.35 H new ATOM 0 HE2 LYS A 27 -6.603 3.772 2.775 1.00 0.59 H new ATOM 0 HE3 LYS A 27 -5.481 5.114 2.670 1.00 0.59 H new ATOM 0 HZ1 LYS A 27 -5.772 3.328 0.731 1.00 0.43 H new ATOM 0 HZ2 LYS A 27 -4.303 4.131 1.013 1.00 0.43 H new ATOM 0 HZ3 LYS A 27 -4.536 2.556 1.602 1.00 0.43 H new ATOM 377 N CYS A 28 -0.668 -0.146 2.830 1.00 0.24 N ATOM 378 CA CYS A 28 -0.641 -1.502 2.293 1.00 0.25 C ATOM 379 C CYS A 28 -1.779 -2.296 2.918 1.00 0.31 C ATOM 380 O CYS A 28 -1.662 -2.772 4.045 1.00 0.40 O ATOM 381 CB CYS A 28 0.696 -2.178 2.601 1.00 0.29 C ATOM 382 SG CYS A 28 1.135 -3.280 1.234 1.00 0.34 S ATOM 0 H CYS A 28 -0.146 -0.017 3.697 1.00 0.24 H new ATOM 0 HA CYS A 28 -0.760 -1.464 1.210 1.00 0.25 H new ATOM 0 HB2 CYS A 28 1.473 -1.427 2.742 1.00 0.29 H new ATOM 0 HB3 CYS A 28 0.626 -2.743 3.531 1.00 0.29 H new ATOM 387 N ASN A 29 -2.888 -2.415 2.194 1.00 0.37 N ATOM 388 CA ASN A 29 -4.048 -3.133 2.716 1.00 0.45 C ATOM 389 C ASN A 29 -4.569 -4.160 1.722 1.00 0.44 C ATOM 390 O ASN A 29 -4.623 -3.914 0.518 1.00 0.51 O ATOM 391 CB ASN A 29 -5.173 -2.151 3.068 1.00 0.60 C ATOM 392 CG ASN A 29 -6.149 -2.816 4.035 1.00 0.89 C ATOM 393 OD1 ASN A 29 -5.803 -3.797 4.686 1.00 1.25 O ATOM 394 ND2 ASN A 29 -7.354 -2.346 4.167 1.00 1.45 N ATOM 0 H ASN A 29 -3.009 -2.030 1.257 1.00 0.37 H new ATOM 0 HA ASN A 29 -3.724 -3.658 3.615 1.00 0.45 H new ATOM 0 HB2 ASN A 29 -4.756 -1.250 3.519 1.00 0.60 H new ATOM 0 HB3 ASN A 29 -5.696 -1.842 2.163 1.00 0.60 H new ATOM 0 HD21 ASN A 29 -8.008 -2.792 4.810 1.00 1.45 H new ATOM 0 HD22 ASN A 29 -7.645 -1.531 3.628 1.00 1.45 H new ATOM 401 N ILE A 30 -4.977 -5.305 2.246 1.00 0.46 N ATOM 402 CA ILE A 30 -5.521 -6.365 1.411 1.00 0.52 C ATOM 403 C ILE A 30 -6.941 -6.022 0.986 1.00 0.59 C ATOM 404 O ILE A 30 -7.737 -5.507 1.770 1.00 0.64 O ATOM 405 CB ILE A 30 -5.483 -7.723 2.139 1.00 0.58 C ATOM 406 CG1 ILE A 30 -5.273 -7.510 3.642 1.00 0.58 C ATOM 407 CG2 ILE A 30 -4.344 -8.587 1.581 1.00 0.63 C ATOM 408 CD1 ILE A 30 -3.822 -7.085 3.892 1.00 0.55 C ATOM 0 H ILE A 30 -4.942 -5.524 3.242 1.00 0.46 H new ATOM 0 HA ILE A 30 -4.899 -6.450 0.520 1.00 0.52 H new ATOM 0 HB ILE A 30 -6.434 -8.231 1.978 1.00 0.58 H new ATOM 0 HG12 ILE A 30 -5.957 -6.747 4.013 1.00 0.58 H new ATOM 0 HG13 ILE A 30 -5.495 -8.428 4.186 1.00 0.58 H new ATOM 0 HG21 ILE A 30 -4.325 -9.544 2.102 1.00 0.63 H new ATOM 0 HG22 ILE A 30 -4.504 -8.756 0.516 1.00 0.63 H new ATOM 0 HG23 ILE A 30 -3.393 -8.075 1.729 1.00 0.63 H new ATOM 0 HD11 ILE A 30 -3.667 -6.932 4.960 1.00 0.55 H new ATOM 0 HD12 ILE A 30 -3.148 -7.864 3.535 1.00 0.55 H new ATOM 0 HD13 ILE A 30 -3.618 -6.156 3.359 1.00 0.55 H new ATOM 420 N GLY A 31 -7.238 -6.303 -0.273 1.00 0.63 N ATOM 421 CA GLY A 31 -8.556 -6.018 -0.835 1.00 0.73 C ATOM 422 C GLY A 31 -8.490 -4.892 -1.864 1.00 0.70 C ATOM 423 O GLY A 31 -9.364 -4.778 -2.720 1.00 0.80 O ATOM 0 H GLY A 31 -6.584 -6.730 -0.930 1.00 0.63 H new ATOM 0 HA2 GLY A 31 -8.956 -6.918 -1.303 1.00 0.73 H new ATOM 0 HA3 GLY A 31 -9.243 -5.742 -0.035 1.00 0.73 H new ATOM 427 N LYS A 32 -7.445 -4.074 -1.783 1.00 0.58 N ATOM 428 CA LYS A 32 -7.273 -2.969 -2.727 1.00 0.56 C ATOM 429 C LYS A 32 -5.809 -2.819 -3.127 1.00 0.47 C ATOM 430 O LYS A 32 -4.913 -2.916 -2.289 1.00 0.55 O ATOM 431 CB LYS A 32 -7.771 -1.654 -2.111 1.00 0.61 C ATOM 432 CG LYS A 32 -8.036 -0.630 -3.229 1.00 0.67 C ATOM 433 CD LYS A 32 -7.227 0.653 -2.976 1.00 1.08 C ATOM 434 CE LYS A 32 -7.622 1.723 -3.997 1.00 0.96 C ATOM 435 NZ LYS A 32 -6.625 2.832 -3.963 1.00 1.21 N ATOM 0 H LYS A 32 -6.709 -4.152 -1.081 1.00 0.58 H new ATOM 0 HA LYS A 32 -7.861 -3.196 -3.617 1.00 0.56 H new ATOM 0 HB2 LYS A 32 -8.683 -1.830 -1.541 1.00 0.61 H new ATOM 0 HB3 LYS A 32 -7.030 -1.263 -1.414 1.00 0.61 H new ATOM 0 HG2 LYS A 32 -7.764 -1.056 -4.195 1.00 0.67 H new ATOM 0 HG3 LYS A 32 -9.100 -0.395 -3.273 1.00 0.67 H new ATOM 0 HD2 LYS A 32 -7.410 1.016 -1.965 1.00 1.08 H new ATOM 0 HD3 LYS A 32 -6.160 0.442 -3.050 1.00 1.08 H new ATOM 0 HE2 LYS A 32 -7.666 1.289 -4.996 1.00 0.96 H new ATOM 0 HE3 LYS A 32 -8.617 2.107 -3.772 1.00 0.96 H new ATOM 0 HZ1 LYS A 32 -6.522 3.235 -4.916 1.00 1.21 H new ATOM 0 HZ2 LYS A 32 -6.950 3.571 -3.308 1.00 1.21 H new ATOM 0 HZ3 LYS A 32 -5.707 2.464 -3.641 1.00 1.21 H new ATOM 449 N LYS A 33 -5.572 -2.577 -4.410 1.00 0.51 N ATOM 450 CA LYS A 33 -4.212 -2.406 -4.906 1.00 0.47 C ATOM 451 C LYS A 33 -4.165 -1.332 -5.997 1.00 0.45 C ATOM 452 O LYS A 33 -4.901 -1.395 -6.989 1.00 0.60 O ATOM 453 CB LYS A 33 -3.663 -3.752 -5.422 1.00 0.58 C ATOM 454 CG LYS A 33 -4.121 -4.025 -6.863 1.00 0.73 C ATOM 455 CD LYS A 33 -3.029 -3.568 -7.844 1.00 0.85 C ATOM 456 CE LYS A 33 -3.665 -3.111 -9.159 1.00 0.97 C ATOM 457 NZ LYS A 33 -4.018 -1.668 -9.050 1.00 0.85 N ATOM 0 H LYS A 33 -6.298 -2.495 -5.122 1.00 0.51 H new ATOM 0 HA LYS A 33 -3.578 -2.071 -4.086 1.00 0.47 H new ATOM 0 HB2 LYS A 33 -2.574 -3.743 -5.380 1.00 0.58 H new ATOM 0 HB3 LYS A 33 -4.001 -4.559 -4.772 1.00 0.58 H new ATOM 0 HG2 LYS A 33 -4.323 -5.088 -6.996 1.00 0.73 H new ATOM 0 HG3 LYS A 33 -5.052 -3.496 -7.066 1.00 0.73 H new ATOM 0 HD2 LYS A 33 -2.453 -2.753 -7.406 1.00 0.85 H new ATOM 0 HD3 LYS A 33 -2.332 -4.385 -8.032 1.00 0.85 H new ATOM 0 HE2 LYS A 33 -2.973 -3.268 -9.987 1.00 0.97 H new ATOM 0 HE3 LYS A 33 -4.556 -3.702 -9.372 1.00 0.97 H new ATOM 0 HZ1 LYS A 33 -4.628 -1.399 -9.848 1.00 0.85 H new ATOM 0 HZ2 LYS A 33 -4.523 -1.501 -8.157 1.00 0.85 H new ATOM 0 HZ3 LYS A 33 -3.150 -1.096 -9.069 1.00 0.85 H new ATOM 471 N ASP A 34 -3.304 -0.340 -5.801 1.00 0.37 N ATOM 472 CA ASP A 34 -3.170 0.744 -6.767 1.00 0.40 C ATOM 473 C ASP A 34 -2.001 0.463 -7.722 1.00 0.51 C ATOM 474 O ASP A 34 -0.947 1.056 -7.548 1.00 0.67 O ATOM 475 CB ASP A 34 -2.962 2.067 -6.022 1.00 0.38 C ATOM 476 CG ASP A 34 -4.256 2.494 -5.341 1.00 0.43 C ATOM 477 OD1 ASP A 34 -5.086 3.095 -6.000 1.00 1.07 O ATOM 478 OD2 ASP A 34 -4.405 2.212 -4.158 1.00 0.48 O ATOM 479 OXT ASP A 34 -2.177 -0.359 -8.612 1.00 0.99 O ATOM 0 H ASP A 34 -2.692 -0.264 -4.988 1.00 0.37 H new ATOM 0 HA ASP A 34 -4.080 0.815 -7.362 1.00 0.40 H new ATOM 0 HB2 ASP A 34 -2.171 1.955 -5.280 1.00 0.38 H new ATOM 0 HB3 ASP A 34 -2.637 2.839 -6.720 1.00 0.38 H new