USER MOD reduce.3.24.130724 H: found=0, std=0, add=212, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 213 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 4 TYR OH : rot 180:sc= 0 USER MOD Single : A 5 SER OG : rot 180:sc= -0.823 USER MOD Single : A 6 SER OG : rot 180:sc= 0 USER MOD Single : A 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 15 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 18 SER OG : rot 180:sc= 0 USER MOD Single : A 19 SER OG : rot 72:sc= 0.206 USER MOD Single : A 21 LYS NZ :NH3+ 159:sc= 0 (180deg=-0.482) USER MOD Single : A 24 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 25 SER OG : rot 180:sc= 0 USER MOD Single : A 26 LYS NZ :NH3+ 150:sc= -0.199 (180deg=-1.06) USER MOD Single : A 28 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 30 TYR OH : rot 180:sc= -1.53 USER MOD Single : A 31 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 23 N CYS A 3 -2.656 -8.292 -4.615 1.00 0.00 N ATOM 24 CA CYS A 3 -2.362 -7.068 -3.875 1.00 0.00 C ATOM 25 C CYS A 3 -2.264 -7.340 -2.376 1.00 0.00 C ATOM 26 O CYS A 3 -3.243 -7.725 -1.737 1.00 0.00 O ATOM 27 CB CYS A 3 -3.443 -6.018 -4.149 1.00 0.00 C ATOM 28 SG CYS A 3 -2.879 -4.295 -3.960 1.00 0.00 S ATOM 0 HA CYS A 3 -1.398 -6.689 -4.214 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -3.819 -6.156 -5.163 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -4.280 -6.190 -3.473 1.00 0.00 H new ATOM 33 N TYR A 4 -1.070 -7.126 -1.820 1.00 0.00 N ATOM 34 CA TYR A 4 -0.835 -7.337 -0.392 1.00 0.00 C ATOM 35 C TYR A 4 -0.616 -6.012 0.330 1.00 0.00 C ATOM 36 O TYR A 4 -0.010 -5.088 -0.217 1.00 0.00 O ATOM 37 CB TYR A 4 0.377 -8.245 -0.175 1.00 0.00 C ATOM 38 CG TYR A 4 0.017 -9.653 0.238 1.00 0.00 C ATOM 39 CD1 TYR A 4 -0.660 -10.503 -0.630 1.00 0.00 C ATOM 40 CD2 TYR A 4 0.355 -10.134 1.496 1.00 0.00 C ATOM 41 CE1 TYR A 4 -0.987 -11.792 -0.253 1.00 0.00 C ATOM 42 CE2 TYR A 4 0.033 -11.420 1.880 1.00 0.00 C ATOM 43 CZ TYR A 4 -0.638 -12.245 1.003 1.00 0.00 C ATOM 44 OH TYR A 4 -0.960 -13.529 1.381 1.00 0.00 O ATOM 0 H TYR A 4 -0.251 -6.807 -2.338 1.00 0.00 H new ATOM 0 HA TYR A 4 -1.722 -7.817 0.021 1.00 0.00 H new ATOM 0 HB2 TYR A 4 0.960 -8.284 -1.095 1.00 0.00 H new ATOM 0 HB3 TYR A 4 1.017 -7.804 0.589 1.00 0.00 H new ATOM 0 HD1 TYR A 4 -0.934 -10.151 -1.613 1.00 0.00 H new ATOM 0 HD2 TYR A 4 0.879 -9.490 2.187 1.00 0.00 H new ATOM 0 HE1 TYR A 4 -1.513 -12.441 -0.938 1.00 0.00 H new ATOM 0 HE2 TYR A 4 0.305 -11.778 2.862 1.00 0.00 H new ATOM 0 HH TYR A 4 -0.643 -13.691 2.294 1.00 0.00 H new ATOM 54 N SER A 5 -1.104 -5.932 1.564 1.00 0.00 N ATOM 55 CA SER A 5 -0.958 -4.723 2.371 1.00 0.00 C ATOM 56 C SER A 5 0.478 -4.552 2.868 1.00 0.00 C ATOM 57 O SER A 5 0.944 -3.426 3.047 1.00 0.00 O ATOM 58 CB SER A 5 -1.922 -4.754 3.562 1.00 0.00 C ATOM 59 OG SER A 5 -1.931 -3.516 4.253 1.00 0.00 O ATOM 0 H SER A 5 -1.604 -6.690 2.028 1.00 0.00 H new ATOM 0 HA SER A 5 -1.201 -3.872 1.735 1.00 0.00 H new ATOM 0 HB2 SER A 5 -2.928 -4.984 3.212 1.00 0.00 H new ATOM 0 HB3 SER A 5 -1.632 -5.552 4.246 1.00 0.00 H new ATOM 0 HG SER A 5 -2.556 -3.566 5.006 1.00 0.00 H new ATOM 65 N SER A 6 1.179 -5.669 3.082 1.00 0.00 N ATOM 66 CA SER A 6 2.561 -5.618 3.552 1.00 0.00 C ATOM 67 C SER A 6 3.485 -5.138 2.441 1.00 0.00 C ATOM 68 O SER A 6 4.387 -4.332 2.681 1.00 0.00 O ATOM 69 CB SER A 6 3.016 -6.989 4.066 1.00 0.00 C ATOM 70 OG SER A 6 2.796 -7.113 5.462 1.00 0.00 O ATOM 0 H SER A 6 0.814 -6.611 2.938 1.00 0.00 H new ATOM 0 HA SER A 6 2.610 -4.909 4.379 1.00 0.00 H new ATOM 0 HB2 SER A 6 2.476 -7.775 3.539 1.00 0.00 H new ATOM 0 HB3 SER A 6 4.075 -7.129 3.848 1.00 0.00 H new ATOM 0 HG SER A 6 3.093 -7.997 5.763 1.00 0.00 H new ATOM 76 N ASP A 7 3.239 -5.610 1.220 1.00 0.00 N ATOM 77 CA ASP A 7 4.037 -5.198 0.072 1.00 0.00 C ATOM 78 C ASP A 7 3.721 -3.751 -0.254 1.00 0.00 C ATOM 79 O ASP A 7 4.621 -2.927 -0.422 1.00 0.00 O ATOM 80 CB ASP A 7 3.746 -6.086 -1.140 1.00 0.00 C ATOM 81 CG ASP A 7 5.002 -6.436 -1.920 1.00 0.00 C ATOM 82 OD1 ASP A 7 6.016 -6.804 -1.288 1.00 0.00 O ATOM 83 OD2 ASP A 7 4.973 -6.337 -3.164 1.00 0.00 O ATOM 0 H ASP A 7 2.497 -6.275 1.003 1.00 0.00 H new ATOM 0 HA ASP A 7 5.094 -5.300 0.317 1.00 0.00 H new ATOM 0 HB2 ASP A 7 3.262 -7.004 -0.806 1.00 0.00 H new ATOM 0 HB3 ASP A 7 3.043 -5.577 -1.799 1.00 0.00 H new ATOM 88 N CYS A 8 2.424 -3.451 -0.305 1.00 0.00 N ATOM 89 CA CYS A 8 1.951 -2.097 -0.569 1.00 0.00 C ATOM 90 C CYS A 8 2.662 -1.114 0.340 1.00 0.00 C ATOM 91 O CYS A 8 3.238 -0.127 -0.116 1.00 0.00 O ATOM 92 CB CYS A 8 0.448 -2.008 -0.318 1.00 0.00 C ATOM 93 SG CYS A 8 -0.248 -0.349 -0.601 1.00 0.00 S ATOM 0 H CYS A 8 1.679 -4.134 -0.166 1.00 0.00 H new ATOM 0 HA CYS A 8 2.162 -1.853 -1.610 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -0.062 -2.721 -0.966 1.00 0.00 H new ATOM 0 HB3 CYS A 8 0.242 -2.308 0.710 1.00 0.00 H new ATOM 98 N ARG A 9 2.619 -1.411 1.635 1.00 0.00 N ATOM 99 CA ARG A 9 3.258 -0.575 2.630 1.00 0.00 C ATOM 100 C ARG A 9 4.733 -0.359 2.305 1.00 0.00 C ATOM 101 O ARG A 9 5.213 0.770 2.337 1.00 0.00 O ATOM 102 CB ARG A 9 3.127 -1.201 4.014 1.00 0.00 C ATOM 103 CG ARG A 9 3.876 -0.420 5.065 1.00 0.00 C ATOM 104 CD ARG A 9 4.413 -1.320 6.169 1.00 0.00 C ATOM 105 NE ARG A 9 4.436 -0.640 7.465 1.00 0.00 N ATOM 106 CZ ARG A 9 5.158 -1.053 8.513 1.00 0.00 C ATOM 107 NH1 ARG A 9 5.916 -2.144 8.427 1.00 0.00 N ATOM 108 NH2 ARG A 9 5.118 -0.367 9.650 1.00 0.00 N ATOM 0 H ARG A 9 2.144 -2.230 2.015 1.00 0.00 H new ATOM 0 HA ARG A 9 2.756 0.392 2.621 1.00 0.00 H new ATOM 0 HB2 ARG A 9 2.073 -1.257 4.287 1.00 0.00 H new ATOM 0 HB3 ARG A 9 3.504 -2.223 3.986 1.00 0.00 H new ATOM 0 HG2 ARG A 9 4.703 0.115 4.598 1.00 0.00 H new ATOM 0 HG3 ARG A 9 3.215 0.331 5.498 1.00 0.00 H new ATOM 0 HD2 ARG A 9 3.796 -2.215 6.240 1.00 0.00 H new ATOM 0 HD3 ARG A 9 5.421 -1.647 5.913 1.00 0.00 H new ATOM 0 HE ARG A 9 3.867 0.199 7.576 1.00 0.00 H new ATOM 0 HH11 ARG A 9 5.950 -2.674 7.556 1.00 0.00 H new ATOM 0 HH12 ARG A 9 6.463 -2.450 9.232 1.00 0.00 H new ATOM 0 HH21 ARG A 9 4.539 0.470 9.721 1.00 0.00 H new ATOM 0 HH22 ARG A 9 5.666 -0.677 10.452 1.00 0.00 H new ATOM 122 N VAL A 10 5.446 -1.444 1.987 1.00 0.00 N ATOM 123 CA VAL A 10 6.865 -1.349 1.650 1.00 0.00 C ATOM 124 C VAL A 10 7.082 -0.337 0.528 1.00 0.00 C ATOM 125 O VAL A 10 7.994 0.490 0.596 1.00 0.00 O ATOM 126 CB VAL A 10 7.448 -2.716 1.222 1.00 0.00 C ATOM 127 CG1 VAL A 10 8.907 -2.576 0.803 1.00 0.00 C ATOM 128 CG2 VAL A 10 7.301 -3.742 2.340 1.00 0.00 C ATOM 0 H VAL A 10 5.065 -2.390 1.957 1.00 0.00 H new ATOM 0 HA VAL A 10 7.385 -1.020 2.550 1.00 0.00 H new ATOM 0 HB VAL A 10 6.882 -3.071 0.361 1.00 0.00 H new ATOM 0 HG11 VAL A 10 9.295 -3.550 0.506 1.00 0.00 H new ATOM 0 HG12 VAL A 10 8.980 -1.885 -0.037 1.00 0.00 H new ATOM 0 HG13 VAL A 10 9.491 -2.192 1.640 1.00 0.00 H new ATOM 0 HG21 VAL A 10 7.718 -4.696 2.016 1.00 0.00 H new ATOM 0 HG22 VAL A 10 7.834 -3.395 3.225 1.00 0.00 H new ATOM 0 HG23 VAL A 10 6.245 -3.870 2.580 1.00 0.00 H new ATOM 138 N LYS A 11 6.224 -0.394 -0.493 1.00 0.00 N ATOM 139 CA LYS A 11 6.304 0.535 -1.616 1.00 0.00 C ATOM 140 C LYS A 11 6.003 1.954 -1.156 1.00 0.00 C ATOM 141 O LYS A 11 6.548 2.918 -1.692 1.00 0.00 O ATOM 142 CB LYS A 11 5.327 0.133 -2.724 1.00 0.00 C ATOM 143 CG LYS A 11 5.842 -0.978 -3.629 1.00 0.00 C ATOM 144 CD LYS A 11 5.796 -2.328 -2.937 1.00 0.00 C ATOM 145 CE LYS A 11 6.532 -3.394 -3.737 1.00 0.00 C ATOM 146 NZ LYS A 11 7.725 -3.914 -3.011 1.00 0.00 N ATOM 0 H LYS A 11 5.467 -1.074 -0.563 1.00 0.00 H new ATOM 0 HA LYS A 11 7.319 0.497 -2.012 1.00 0.00 H new ATOM 0 HB2 LYS A 11 4.390 -0.188 -2.269 1.00 0.00 H new ATOM 0 HB3 LYS A 11 5.103 1.009 -3.333 1.00 0.00 H new ATOM 0 HG2 LYS A 11 5.243 -1.014 -4.539 1.00 0.00 H new ATOM 0 HG3 LYS A 11 6.866 -0.758 -3.930 1.00 0.00 H new ATOM 0 HD2 LYS A 11 6.241 -2.244 -1.946 1.00 0.00 H new ATOM 0 HD3 LYS A 11 4.758 -2.630 -2.796 1.00 0.00 H new ATOM 0 HE2 LYS A 11 5.852 -4.218 -3.954 1.00 0.00 H new ATOM 0 HE3 LYS A 11 6.844 -2.977 -4.695 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 8.196 -4.637 -3.591 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 8.387 -3.133 -2.826 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 7.426 -4.335 -2.108 1.00 0.00 H new ATOM 160 N CYS A 12 5.142 2.071 -0.149 1.00 0.00 N ATOM 161 CA CYS A 12 4.779 3.371 0.397 1.00 0.00 C ATOM 162 C CYS A 12 5.890 3.904 1.300 1.00 0.00 C ATOM 163 O CYS A 12 6.185 5.099 1.290 1.00 0.00 O ATOM 164 CB CYS A 12 3.459 3.284 1.163 1.00 0.00 C ATOM 165 SG CYS A 12 2.043 2.772 0.137 1.00 0.00 S ATOM 0 H CYS A 12 4.684 1.280 0.304 1.00 0.00 H new ATOM 0 HA CYS A 12 4.648 4.066 -0.432 1.00 0.00 H new ATOM 0 HB2 CYS A 12 3.573 2.578 1.986 1.00 0.00 H new ATOM 0 HB3 CYS A 12 3.242 4.256 1.605 1.00 0.00 H new ATOM 170 N VAL A 13 6.525 3.009 2.065 1.00 0.00 N ATOM 171 CA VAL A 13 7.616 3.396 2.950 1.00 0.00 C ATOM 172 C VAL A 13 8.786 3.964 2.142 1.00 0.00 C ATOM 173 O VAL A 13 9.469 4.887 2.585 1.00 0.00 O ATOM 174 CB VAL A 13 8.103 2.198 3.792 1.00 0.00 C ATOM 175 CG1 VAL A 13 9.309 2.585 4.638 1.00 0.00 C ATOM 176 CG2 VAL A 13 6.976 1.662 4.666 1.00 0.00 C ATOM 0 H VAL A 13 6.299 2.015 2.085 1.00 0.00 H new ATOM 0 HA VAL A 13 7.237 4.164 3.625 1.00 0.00 H new ATOM 0 HB VAL A 13 8.411 1.405 3.110 1.00 0.00 H new ATOM 0 HG11 VAL A 13 9.634 1.725 5.223 1.00 0.00 H new ATOM 0 HG12 VAL A 13 10.121 2.909 3.987 1.00 0.00 H new ATOM 0 HG13 VAL A 13 9.036 3.398 5.310 1.00 0.00 H new ATOM 0 HG21 VAL A 13 7.340 0.818 5.252 1.00 0.00 H new ATOM 0 HG22 VAL A 13 6.631 2.448 5.338 1.00 0.00 H new ATOM 0 HG23 VAL A 13 6.149 1.336 4.035 1.00 0.00 H new ATOM 186 N ALA A 14 8.997 3.405 0.949 1.00 0.00 N ATOM 187 CA ALA A 14 10.070 3.850 0.062 1.00 0.00 C ATOM 188 C ALA A 14 9.627 5.017 -0.825 1.00 0.00 C ATOM 189 O ALA A 14 10.464 5.777 -1.316 1.00 0.00 O ATOM 190 CB ALA A 14 10.547 2.700 -0.802 1.00 0.00 C ATOM 0 H ALA A 14 8.435 2.640 0.575 1.00 0.00 H new ATOM 0 HA ALA A 14 10.890 4.199 0.690 1.00 0.00 H new ATOM 0 HB1 ALA A 14 11.346 3.045 -1.458 1.00 0.00 H new ATOM 0 HB2 ALA A 14 10.921 1.898 -0.166 1.00 0.00 H new ATOM 0 HB3 ALA A 14 9.718 2.329 -1.404 1.00 0.00 H new ATOM 196 N MET A 15 8.312 5.162 -1.028 1.00 0.00 N ATOM 197 CA MET A 15 7.785 6.245 -1.861 1.00 0.00 C ATOM 198 C MET A 15 7.416 7.468 -1.012 1.00 0.00 C ATOM 199 O MET A 15 6.736 8.379 -1.486 1.00 0.00 O ATOM 200 CB MET A 15 6.558 5.769 -2.647 1.00 0.00 C ATOM 201 CG MET A 15 6.890 4.815 -3.783 1.00 0.00 C ATOM 202 SD MET A 15 7.001 5.641 -5.382 1.00 0.00 S ATOM 203 CE MET A 15 8.737 5.412 -5.757 1.00 0.00 C ATOM 0 H MET A 15 7.601 4.548 -0.630 1.00 0.00 H new ATOM 0 HA MET A 15 8.568 6.535 -2.562 1.00 0.00 H new ATOM 0 HB2 MET A 15 5.867 5.277 -1.962 1.00 0.00 H new ATOM 0 HB3 MET A 15 6.039 6.637 -3.054 1.00 0.00 H new ATOM 0 HG2 MET A 15 7.837 4.319 -3.569 1.00 0.00 H new ATOM 0 HG3 MET A 15 6.127 4.038 -3.833 1.00 0.00 H new ATOM 0 HE1 MET A 15 8.965 5.870 -6.720 1.00 0.00 H new ATOM 0 HE2 MET A 15 9.342 5.880 -4.981 1.00 0.00 H new ATOM 0 HE3 MET A 15 8.963 4.346 -5.799 1.00 0.00 H new ATOM 213 N GLY A 16 7.888 7.491 0.240 1.00 0.00 N ATOM 214 CA GLY A 16 7.610 8.616 1.121 1.00 0.00 C ATOM 215 C GLY A 16 6.202 8.599 1.687 1.00 0.00 C ATOM 216 O GLY A 16 5.402 9.491 1.400 1.00 0.00 O ATOM 0 H GLY A 16 8.455 6.752 0.655 1.00 0.00 H new ATOM 0 HA2 GLY A 16 8.325 8.610 1.943 1.00 0.00 H new ATOM 0 HA3 GLY A 16 7.763 9.545 0.572 1.00 0.00 H new ATOM 220 N PHE A 17 5.900 7.585 2.497 1.00 0.00 N ATOM 221 CA PHE A 17 4.581 7.455 3.115 1.00 0.00 C ATOM 222 C PHE A 17 4.699 6.858 4.514 1.00 0.00 C ATOM 223 O PHE A 17 5.776 6.408 4.917 1.00 0.00 O ATOM 224 CB PHE A 17 3.661 6.583 2.253 1.00 0.00 C ATOM 225 CG PHE A 17 3.302 7.192 0.929 1.00 0.00 C ATOM 226 CD1 PHE A 17 2.241 8.072 0.825 1.00 0.00 C ATOM 227 CD2 PHE A 17 4.026 6.884 -0.210 1.00 0.00 C ATOM 228 CE1 PHE A 17 1.905 8.635 -0.392 1.00 0.00 C ATOM 229 CE2 PHE A 17 3.698 7.442 -1.430 1.00 0.00 C ATOM 230 CZ PHE A 17 2.634 8.320 -1.520 1.00 0.00 C ATOM 0 H PHE A 17 6.553 6.840 2.741 1.00 0.00 H new ATOM 0 HA PHE A 17 4.147 8.452 3.193 1.00 0.00 H new ATOM 0 HB2 PHE A 17 4.147 5.623 2.079 1.00 0.00 H new ATOM 0 HB3 PHE A 17 2.745 6.381 2.808 1.00 0.00 H new ATOM 0 HD1 PHE A 17 1.668 8.323 1.705 1.00 0.00 H new ATOM 0 HD2 PHE A 17 4.858 6.199 -0.144 1.00 0.00 H new ATOM 0 HE1 PHE A 17 1.073 9.320 -0.460 1.00 0.00 H new ATOM 0 HE2 PHE A 17 4.271 7.193 -2.311 1.00 0.00 H new ATOM 0 HZ PHE A 17 2.374 8.759 -2.472 1.00 0.00 H new ATOM 240 N SER A 18 3.594 6.856 5.258 1.00 0.00 N ATOM 241 CA SER A 18 3.595 6.309 6.617 1.00 0.00 C ATOM 242 C SER A 18 3.088 4.861 6.669 1.00 0.00 C ATOM 243 O SER A 18 3.069 4.253 7.739 1.00 0.00 O ATOM 244 CB SER A 18 2.759 7.194 7.552 1.00 0.00 C ATOM 245 OG SER A 18 3.579 8.112 8.253 1.00 0.00 O ATOM 0 H SER A 18 2.694 7.223 4.948 1.00 0.00 H new ATOM 0 HA SER A 18 4.632 6.301 6.954 1.00 0.00 H new ATOM 0 HB2 SER A 18 2.013 7.737 6.973 1.00 0.00 H new ATOM 0 HB3 SER A 18 2.218 6.569 8.262 1.00 0.00 H new ATOM 0 HG SER A 18 3.023 8.665 8.840 1.00 0.00 H new ATOM 251 N SER A 19 2.692 4.319 5.513 1.00 0.00 N ATOM 252 CA SER A 19 2.192 2.938 5.418 1.00 0.00 C ATOM 253 C SER A 19 1.443 2.714 4.102 1.00 0.00 C ATOM 254 O SER A 19 1.397 3.598 3.247 1.00 0.00 O ATOM 255 CB SER A 19 1.279 2.596 6.602 1.00 0.00 C ATOM 256 OG SER A 19 1.917 1.694 7.491 1.00 0.00 O ATOM 0 H SER A 19 2.707 4.817 4.623 1.00 0.00 H new ATOM 0 HA SER A 19 3.058 2.277 5.445 1.00 0.00 H new ATOM 0 HB2 SER A 19 1.011 3.508 7.134 1.00 0.00 H new ATOM 0 HB3 SER A 19 0.351 2.156 6.236 1.00 0.00 H new ATOM 0 HG SER A 19 2.627 2.162 7.978 1.00 0.00 H new ATOM 262 N GLY A 20 0.863 1.525 3.946 1.00 0.00 N ATOM 263 CA GLY A 20 0.121 1.203 2.735 1.00 0.00 C ATOM 264 C GLY A 20 -0.693 -0.069 2.872 1.00 0.00 C ATOM 265 O GLY A 20 -0.382 -0.922 3.703 1.00 0.00 O ATOM 0 H GLY A 20 0.893 0.777 4.638 1.00 0.00 H new ATOM 0 HA2 GLY A 20 -0.544 2.031 2.490 1.00 0.00 H new ATOM 0 HA3 GLY A 20 0.818 1.097 1.904 1.00 0.00 H new ATOM 269 N LYS A 21 -1.732 -0.201 2.045 1.00 0.00 N ATOM 270 CA LYS A 21 -2.583 -1.376 2.071 1.00 0.00 C ATOM 271 C LYS A 21 -3.127 -1.682 0.692 1.00 0.00 C ATOM 272 O LYS A 21 -2.845 -0.989 -0.279 1.00 0.00 O ATOM 273 CB LYS A 21 -3.756 -1.197 3.033 1.00 0.00 C ATOM 274 CG LYS A 21 -4.735 -0.103 2.628 1.00 0.00 C ATOM 275 CD LYS A 21 -5.706 0.224 3.751 1.00 0.00 C ATOM 276 CE LYS A 21 -7.140 0.316 3.249 1.00 0.00 C ATOM 277 NZ LYS A 21 -7.686 -1.018 2.867 1.00 0.00 N ATOM 0 H LYS A 21 -1.999 0.497 1.350 1.00 0.00 H new ATOM 0 HA LYS A 21 -1.964 -2.205 2.413 1.00 0.00 H new ATOM 0 HB2 LYS A 21 -4.295 -2.141 3.110 1.00 0.00 H new ATOM 0 HB3 LYS A 21 -3.366 -0.971 4.025 1.00 0.00 H new ATOM 0 HG2 LYS A 21 -4.183 0.795 2.351 1.00 0.00 H new ATOM 0 HG3 LYS A 21 -5.292 -0.420 1.746 1.00 0.00 H new ATOM 0 HD2 LYS A 21 -5.640 -0.542 4.523 1.00 0.00 H new ATOM 0 HD3 LYS A 21 -5.422 1.169 4.214 1.00 0.00 H new ATOM 0 HE2 LYS A 21 -7.768 0.756 4.024 1.00 0.00 H new ATOM 0 HE3 LYS A 21 -7.181 0.984 2.389 1.00 0.00 H new ATOM 0 HZ1 LYS A 21 -8.725 -0.983 2.875 1.00 0.00 H new ATOM 0 HZ2 LYS A 21 -7.356 -1.268 1.913 1.00 0.00 H new ATOM 0 HZ3 LYS A 21 -7.358 -1.735 3.546 1.00 0.00 H new ATOM 291 N CYS A 22 -3.926 -2.719 0.636 1.00 0.00 N ATOM 292 CA CYS A 22 -4.543 -3.143 -0.608 1.00 0.00 C ATOM 293 C CYS A 22 -6.040 -3.344 -0.428 1.00 0.00 C ATOM 294 O CYS A 22 -6.478 -4.063 0.471 1.00 0.00 O ATOM 295 CB CYS A 22 -3.892 -4.431 -1.098 1.00 0.00 C ATOM 296 SG CYS A 22 -2.333 -4.170 -2.009 1.00 0.00 S ATOM 0 H CYS A 22 -4.169 -3.293 1.443 1.00 0.00 H new ATOM 0 HA CYS A 22 -4.392 -2.362 -1.353 1.00 0.00 H new ATOM 0 HB2 CYS A 22 -3.697 -5.077 -0.242 1.00 0.00 H new ATOM 0 HB3 CYS A 22 -4.594 -4.959 -1.743 1.00 0.00 H new ATOM 301 N ILE A 23 -6.817 -2.701 -1.292 1.00 0.00 N ATOM 302 CA ILE A 23 -8.263 -2.803 -1.246 1.00 0.00 C ATOM 303 C ILE A 23 -8.739 -3.857 -2.261 1.00 0.00 C ATOM 304 O ILE A 23 -8.092 -4.899 -2.391 1.00 0.00 O ATOM 305 CB ILE A 23 -8.899 -1.409 -1.484 1.00 0.00 C ATOM 306 CG1 ILE A 23 -10.344 -1.386 -0.987 1.00 0.00 C ATOM 307 CG2 ILE A 23 -8.805 -0.989 -2.948 1.00 0.00 C ATOM 308 CD1 ILE A 23 -10.506 -0.713 0.359 1.00 0.00 C ATOM 0 H ILE A 23 -6.462 -2.100 -2.036 1.00 0.00 H new ATOM 0 HA ILE A 23 -8.587 -3.135 -0.260 1.00 0.00 H new ATOM 0 HB ILE A 23 -8.331 -0.679 -0.908 1.00 0.00 H new ATOM 0 HG12 ILE A 23 -10.964 -0.870 -1.720 1.00 0.00 H new ATOM 0 HG13 ILE A 23 -10.714 -2.409 -0.920 1.00 0.00 H new ATOM 0 HG21 ILE A 23 -9.261 -0.007 -3.075 1.00 0.00 H new ATOM 0 HG22 ILE A 23 -7.758 -0.944 -3.247 1.00 0.00 H new ATOM 0 HG23 ILE A 23 -9.329 -1.716 -3.569 1.00 0.00 H new ATOM 0 HD11 ILE A 23 -11.556 -0.732 0.651 1.00 0.00 H new ATOM 0 HD12 ILE A 23 -9.912 -1.242 1.104 1.00 0.00 H new ATOM 0 HD13 ILE A 23 -10.167 0.321 0.292 1.00 0.00 H new ATOM 320 N ASN A 24 -9.848 -3.611 -2.976 1.00 0.00 N ATOM 321 CA ASN A 24 -10.363 -4.556 -3.958 1.00 0.00 C ATOM 322 C ASN A 24 -9.232 -5.200 -4.757 1.00 0.00 C ATOM 323 O ASN A 24 -9.198 -6.418 -4.933 1.00 0.00 O ATOM 324 CB ASN A 24 -11.340 -3.861 -4.912 1.00 0.00 C ATOM 325 CG ASN A 24 -12.750 -4.407 -4.792 1.00 0.00 C ATOM 326 OD1 ASN A 24 -13.281 -4.993 -5.734 1.00 0.00 O ATOM 327 ND2 ASN A 24 -13.365 -4.218 -3.631 1.00 0.00 N ATOM 0 H ASN A 24 -10.402 -2.759 -2.886 1.00 0.00 H new ATOM 0 HA ASN A 24 -10.889 -5.341 -3.414 1.00 0.00 H new ATOM 0 HB2 ASN A 24 -11.348 -2.791 -4.704 1.00 0.00 H new ATOM 0 HB3 ASN A 24 -10.992 -3.983 -5.938 1.00 0.00 H new ATOM 0 HD21 ASN A 24 -14.315 -4.564 -3.495 1.00 0.00 H new ATOM 0 HD22 ASN A 24 -12.888 -3.726 -2.875 1.00 0.00 H new ATOM 334 N SER A 25 -8.300 -4.368 -5.215 1.00 0.00 N ATOM 335 CA SER A 25 -7.151 -4.835 -5.976 1.00 0.00 C ATOM 336 C SER A 25 -6.202 -3.683 -6.316 1.00 0.00 C ATOM 337 O SER A 25 -5.555 -3.688 -7.365 1.00 0.00 O ATOM 338 CB SER A 25 -7.606 -5.547 -7.255 1.00 0.00 C ATOM 339 OG SER A 25 -6.803 -6.687 -7.519 1.00 0.00 O ATOM 0 H SER A 25 -8.322 -3.359 -5.069 1.00 0.00 H new ATOM 0 HA SER A 25 -6.607 -5.545 -5.354 1.00 0.00 H new ATOM 0 HB2 SER A 25 -8.649 -5.848 -7.156 1.00 0.00 H new ATOM 0 HB3 SER A 25 -7.552 -4.857 -8.097 1.00 0.00 H new ATOM 0 HG SER A 25 -7.115 -7.124 -8.339 1.00 0.00 H new ATOM 345 N LYS A 26 -6.123 -2.695 -5.426 1.00 0.00 N ATOM 346 CA LYS A 26 -5.253 -1.547 -5.643 1.00 0.00 C ATOM 347 C LYS A 26 -4.599 -1.079 -4.343 1.00 0.00 C ATOM 348 O LYS A 26 -5.275 -0.809 -3.349 1.00 0.00 O ATOM 349 CB LYS A 26 -6.040 -0.407 -6.300 1.00 0.00 C ATOM 350 CG LYS A 26 -7.017 0.303 -5.371 1.00 0.00 C ATOM 351 CD LYS A 26 -8.408 0.388 -5.980 1.00 0.00 C ATOM 352 CE LYS A 26 -8.435 1.291 -7.206 1.00 0.00 C ATOM 353 NZ LYS A 26 -8.362 0.521 -8.482 1.00 0.00 N ATOM 0 H LYS A 26 -6.649 -2.669 -4.553 1.00 0.00 H new ATOM 0 HA LYS A 26 -4.451 -1.854 -6.314 1.00 0.00 H new ATOM 0 HB2 LYS A 26 -5.335 0.325 -6.693 1.00 0.00 H new ATOM 0 HB3 LYS A 26 -6.592 -0.807 -7.151 1.00 0.00 H new ATOM 0 HG2 LYS A 26 -7.067 -0.228 -4.420 1.00 0.00 H new ATOM 0 HG3 LYS A 26 -6.651 1.307 -5.156 1.00 0.00 H new ATOM 0 HD2 LYS A 26 -8.745 -0.611 -6.257 1.00 0.00 H new ATOM 0 HD3 LYS A 26 -9.108 0.766 -5.235 1.00 0.00 H new ATOM 0 HE2 LYS A 26 -9.348 1.886 -7.196 1.00 0.00 H new ATOM 0 HE3 LYS A 26 -7.599 1.989 -7.158 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 -8.868 1.038 -9.229 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 -7.367 0.400 -8.758 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 -8.801 -0.413 -8.350 1.00 0.00 H new ATOM 367 N CYS A 27 -3.271 -0.995 -4.370 1.00 0.00 N ATOM 368 CA CYS A 27 -2.485 -0.572 -3.234 1.00 0.00 C ATOM 369 C CYS A 27 -2.646 0.917 -2.984 1.00 0.00 C ATOM 370 O CYS A 27 -2.557 1.738 -3.898 1.00 0.00 O ATOM 371 CB CYS A 27 -1.020 -0.912 -3.494 1.00 0.00 C ATOM 372 SG CYS A 27 0.192 0.059 -2.535 1.00 0.00 S ATOM 0 H CYS A 27 -2.713 -1.223 -5.193 1.00 0.00 H new ATOM 0 HA CYS A 27 -2.833 -1.095 -2.343 1.00 0.00 H new ATOM 0 HB2 CYS A 27 -0.866 -1.969 -3.277 1.00 0.00 H new ATOM 0 HB3 CYS A 27 -0.815 -0.771 -4.555 1.00 0.00 H new ATOM 377 N LYS A 28 -2.870 1.235 -1.729 1.00 0.00 N ATOM 378 CA LYS A 28 -3.039 2.608 -1.280 1.00 0.00 C ATOM 379 C LYS A 28 -1.989 2.933 -0.230 1.00 0.00 C ATOM 380 O LYS A 28 -1.575 2.060 0.531 1.00 0.00 O ATOM 381 CB LYS A 28 -4.442 2.809 -0.709 1.00 0.00 C ATOM 382 CG LYS A 28 -4.669 4.184 -0.097 1.00 0.00 C ATOM 383 CD LYS A 28 -5.929 4.213 0.755 1.00 0.00 C ATOM 384 CE LYS A 28 -7.063 4.949 0.056 1.00 0.00 C ATOM 385 NZ LYS A 28 -8.344 4.860 0.814 1.00 0.00 N ATOM 0 H LYS A 28 -2.941 0.545 -0.981 1.00 0.00 H new ATOM 0 HA LYS A 28 -2.914 3.280 -2.129 1.00 0.00 H new ATOM 0 HB2 LYS A 28 -5.172 2.650 -1.502 1.00 0.00 H new ATOM 0 HB3 LYS A 28 -4.627 2.049 0.051 1.00 0.00 H new ATOM 0 HG2 LYS A 28 -3.809 4.458 0.514 1.00 0.00 H new ATOM 0 HG3 LYS A 28 -4.747 4.928 -0.890 1.00 0.00 H new ATOM 0 HD2 LYS A 28 -6.241 3.193 0.979 1.00 0.00 H new ATOM 0 HD3 LYS A 28 -5.713 4.697 1.708 1.00 0.00 H new ATOM 0 HE2 LYS A 28 -6.790 5.997 -0.071 1.00 0.00 H new ATOM 0 HE3 LYS A 28 -7.203 4.533 -0.942 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 -9.088 5.375 0.301 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 -8.620 3.862 0.914 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 -8.219 5.280 1.757 1.00 0.00 H new ATOM 399 N CYS A 29 -1.556 4.183 -0.196 1.00 0.00 N ATOM 400 CA CYS A 29 -0.545 4.602 0.762 1.00 0.00 C ATOM 401 C CYS A 29 -1.153 5.403 1.904 1.00 0.00 C ATOM 402 O CYS A 29 -2.165 6.089 1.737 1.00 0.00 O ATOM 403 CB CYS A 29 0.548 5.411 0.068 1.00 0.00 C ATOM 404 SG CYS A 29 1.645 4.414 -0.992 1.00 0.00 S ATOM 0 H CYS A 29 -1.886 4.922 -0.817 1.00 0.00 H new ATOM 0 HA CYS A 29 -0.101 3.702 1.187 1.00 0.00 H new ATOM 0 HB2 CYS A 29 0.082 6.188 -0.538 1.00 0.00 H new ATOM 0 HB3 CYS A 29 1.150 5.914 0.825 1.00 0.00 H new ATOM 409 N TYR A 30 -0.518 5.303 3.067 1.00 0.00 N ATOM 410 CA TYR A 30 -0.966 5.998 4.268 1.00 0.00 C ATOM 411 C TYR A 30 -0.230 7.330 4.419 1.00 0.00 C ATOM 412 O TYR A 30 0.477 7.554 5.404 1.00 0.00 O ATOM 413 CB TYR A 30 -0.722 5.131 5.508 1.00 0.00 C ATOM 414 CG TYR A 30 -1.558 3.867 5.581 1.00 0.00 C ATOM 415 CD1 TYR A 30 -2.257 3.380 4.478 1.00 0.00 C ATOM 416 CD2 TYR A 30 -1.644 3.159 6.771 1.00 0.00 C ATOM 417 CE1 TYR A 30 -3.012 2.228 4.566 1.00 0.00 C ATOM 418 CE2 TYR A 30 -2.396 2.006 6.865 1.00 0.00 C ATOM 419 CZ TYR A 30 -3.078 1.544 5.762 1.00 0.00 C ATOM 420 OH TYR A 30 -3.829 0.397 5.856 1.00 0.00 O ATOM 0 H TYR A 30 0.321 4.739 3.203 1.00 0.00 H new ATOM 0 HA TYR A 30 -2.035 6.191 4.173 1.00 0.00 H new ATOM 0 HB2 TYR A 30 0.332 4.854 5.537 1.00 0.00 H new ATOM 0 HB3 TYR A 30 -0.919 5.731 6.397 1.00 0.00 H new ATOM 0 HD1 TYR A 30 -2.207 3.912 3.540 1.00 0.00 H new ATOM 0 HD2 TYR A 30 -1.112 3.517 7.640 1.00 0.00 H new ATOM 0 HE1 TYR A 30 -3.549 1.864 3.702 1.00 0.00 H new ATOM 0 HE2 TYR A 30 -2.449 1.468 7.800 1.00 0.00 H new ATOM 0 HH TYR A 30 -3.767 0.039 6.766 1.00 0.00 H new ATOM 430 N LYS A 31 -0.404 8.205 3.431 1.00 0.00 N ATOM 431 CA LYS A 31 0.242 9.519 3.443 1.00 0.00 C ATOM 432 C LYS A 31 -0.178 10.329 4.671 1.00 0.00 C ATOM 433 O LYS A 31 0.721 10.827 5.380 1.00 0.00 O ATOM 434 CB LYS A 31 -0.081 10.301 2.161 1.00 0.00 C ATOM 435 CG LYS A 31 -1.549 10.266 1.757 1.00 0.00 C ATOM 436 CD LYS A 31 -1.855 11.299 0.684 1.00 0.00 C ATOM 437 CE LYS A 31 -3.218 11.058 0.052 1.00 0.00 C ATOM 438 NZ LYS A 31 -3.140 10.122 -1.104 1.00 0.00 N ATOM 439 OXT LYS A 31 -1.397 10.453 4.915 1.00 0.00 O ATOM 0 H LYS A 31 -0.986 8.030 2.612 1.00 0.00 H new ATOM 0 HA LYS A 31 1.319 9.355 3.490 1.00 0.00 H new ATOM 0 HB2 LYS A 31 0.221 11.339 2.297 1.00 0.00 H new ATOM 0 HB3 LYS A 31 0.518 9.899 1.344 1.00 0.00 H new ATOM 0 HG2 LYS A 31 -1.803 9.272 1.390 1.00 0.00 H new ATOM 0 HG3 LYS A 31 -2.173 10.452 2.631 1.00 0.00 H new ATOM 0 HD2 LYS A 31 -1.826 12.298 1.120 1.00 0.00 H new ATOM 0 HD3 LYS A 31 -1.084 11.265 -0.086 1.00 0.00 H new ATOM 0 HE2 LYS A 31 -3.898 10.653 0.801 1.00 0.00 H new ATOM 0 HE3 LYS A 31 -3.637 12.008 -0.279 1.00 0.00 H new ATOM 0 HZ1 LYS A 31 -4.090 9.986 -1.505 1.00 0.00 H new ATOM 0 HZ2 LYS A 31 -2.511 10.520 -1.831 1.00 0.00 H new ATOM 0 HZ3 LYS A 31 -2.764 9.206 -0.785 1.00 0.00 H new