USER MOD reduce.3.24.130724 H: found=0, std=0, add=225, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 225 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 1 ALA N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 4 TYR OH : rot 180:sc= 0 USER MOD Single : A 5 SER OG : rot 180:sc= -0.12 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 180:sc= 0.362 USER MOD Single : A 21 LYS NZ :NH3+ 177:sc= 0 (180deg=-0.0113) 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+ 180:sc= 0 (180deg=0) USER MOD Single : A 28 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 30 TYR OH : rot 180:sc= -2.41! USER MOD Single : A 31 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 1 -0.527 -10.182 -9.485 1.00 0.00 N ATOM 2 CA ALA A 1 -2.013 -10.063 -9.418 1.00 0.00 C ATOM 3 C ALA A 1 -2.492 -9.836 -7.984 1.00 0.00 C ATOM 4 O ALA A 1 -3.330 -8.966 -7.735 1.00 0.00 O ATOM 5 CB ALA A 1 -2.678 -11.303 -10.008 1.00 0.00 C ATOM 0 H1 ALA A 1 -0.235 -10.335 -10.471 1.00 0.00 H new ATOM 0 H2 ALA A 1 -0.092 -9.308 -9.127 1.00 0.00 H new ATOM 0 H3 ALA A 1 -0.217 -10.986 -8.903 1.00 0.00 H new ATOM 0 HA ALA A 1 -2.301 -9.194 -10.009 1.00 0.00 H new ATOM 0 HB1 ALA A 1 -3.761 -11.197 -9.950 1.00 0.00 H new ATOM 0 HB2 ALA A 1 -2.380 -11.415 -11.050 1.00 0.00 H new ATOM 0 HB3 ALA A 1 -2.369 -12.184 -9.446 1.00 0.00 H new ATOM 13 N ALA A 2 -1.963 -10.623 -7.044 1.00 0.00 N ATOM 14 CA ALA A 2 -2.342 -10.503 -5.636 1.00 0.00 C ATOM 15 C ALA A 2 -1.734 -9.252 -5.003 1.00 0.00 C ATOM 16 O ALA A 2 -0.585 -8.903 -5.277 1.00 0.00 O ATOM 17 CB ALA A 2 -1.924 -11.747 -4.866 1.00 0.00 C ATOM 0 H ALA A 2 -1.272 -11.349 -7.233 1.00 0.00 H new ATOM 0 HA ALA A 2 -3.427 -10.409 -5.587 1.00 0.00 H new ATOM 0 HB1 ALA A 2 -2.213 -11.642 -3.820 1.00 0.00 H new ATOM 0 HB2 ALA A 2 -2.416 -12.621 -5.292 1.00 0.00 H new ATOM 0 HB3 ALA A 2 -0.843 -11.870 -4.933 1.00 0.00 H new ATOM 23 N CYS A 3 -2.519 -8.583 -4.159 1.00 0.00 N ATOM 24 CA CYS A 3 -2.070 -7.370 -3.484 1.00 0.00 C ATOM 25 C CYS A 3 -1.904 -7.608 -1.982 1.00 0.00 C ATOM 26 O CYS A 3 -2.844 -8.023 -1.304 1.00 0.00 O ATOM 27 CB CYS A 3 -3.072 -6.235 -3.727 1.00 0.00 C ATOM 28 SG CYS A 3 -2.384 -4.565 -3.496 1.00 0.00 S ATOM 0 H CYS A 3 -3.472 -8.863 -3.927 1.00 0.00 H new ATOM 0 HA CYS A 3 -1.100 -7.089 -3.894 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -3.458 -6.319 -4.743 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -3.919 -6.363 -3.052 1.00 0.00 H new ATOM 33 N TYR A 4 -0.702 -7.335 -1.470 1.00 0.00 N ATOM 34 CA TYR A 4 -0.414 -7.512 -0.047 1.00 0.00 C ATOM 35 C TYR A 4 -0.243 -6.167 0.649 1.00 0.00 C ATOM 36 O TYR A 4 0.447 -5.279 0.144 1.00 0.00 O ATOM 37 CB TYR A 4 0.854 -8.350 0.144 1.00 0.00 C ATOM 38 CG TYR A 4 0.584 -9.798 0.480 1.00 0.00 C ATOM 39 CD1 TYR A 4 -0.193 -10.594 -0.354 1.00 0.00 C ATOM 40 CD2 TYR A 4 1.105 -10.371 1.634 1.00 0.00 C ATOM 41 CE1 TYR A 4 -0.440 -11.918 -0.048 1.00 0.00 C ATOM 42 CE2 TYR A 4 0.861 -11.692 1.947 1.00 0.00 C ATOM 43 CZ TYR A 4 0.088 -12.462 1.104 1.00 0.00 C ATOM 44 OH TYR A 4 -0.157 -13.781 1.413 1.00 0.00 O ATOM 0 H TYR A 4 0.086 -6.991 -2.019 1.00 0.00 H new ATOM 0 HA TYR A 4 -1.261 -8.033 0.399 1.00 0.00 H new ATOM 0 HB2 TYR A 4 1.450 -8.303 -0.768 1.00 0.00 H new ATOM 0 HB3 TYR A 4 1.454 -7.908 0.940 1.00 0.00 H new ATOM 0 HD1 TYR A 4 -0.610 -10.170 -1.256 1.00 0.00 H new ATOM 0 HD2 TYR A 4 1.711 -9.772 2.297 1.00 0.00 H new ATOM 0 HE1 TYR A 4 -1.043 -12.524 -0.707 1.00 0.00 H new ATOM 0 HE2 TYR A 4 1.273 -12.121 2.848 1.00 0.00 H new ATOM 0 HH TYR A 4 0.288 -14.007 2.256 1.00 0.00 H new ATOM 54 N SER A 5 -0.866 -6.024 1.818 1.00 0.00 N ATOM 55 CA SER A 5 -0.779 -4.786 2.591 1.00 0.00 C ATOM 56 C SER A 5 0.636 -4.562 3.127 1.00 0.00 C ATOM 57 O SER A 5 1.059 -3.418 3.306 1.00 0.00 O ATOM 58 CB SER A 5 -1.777 -4.803 3.751 1.00 0.00 C ATOM 59 OG SER A 5 -3.009 -4.214 3.374 1.00 0.00 O ATOM 0 H SER A 5 -1.437 -6.750 2.251 1.00 0.00 H new ATOM 0 HA SER A 5 -1.026 -3.963 1.920 1.00 0.00 H new ATOM 0 HB2 SER A 5 -1.946 -5.830 4.074 1.00 0.00 H new ATOM 0 HB3 SER A 5 -1.359 -4.265 4.602 1.00 0.00 H new ATOM 0 HG SER A 5 -3.629 -4.239 4.132 1.00 0.00 H new ATOM 65 N SER A 6 1.368 -5.654 3.370 1.00 0.00 N ATOM 66 CA SER A 6 2.737 -5.559 3.872 1.00 0.00 C ATOM 67 C SER A 6 3.672 -5.084 2.765 1.00 0.00 C ATOM 68 O SER A 6 4.544 -4.246 2.996 1.00 0.00 O ATOM 69 CB SER A 6 3.214 -6.908 4.423 1.00 0.00 C ATOM 70 OG SER A 6 3.097 -6.956 5.835 1.00 0.00 O ATOM 0 H SER A 6 1.035 -6.608 3.227 1.00 0.00 H new ATOM 0 HA SER A 6 2.751 -4.834 4.685 1.00 0.00 H new ATOM 0 HB2 SER A 6 2.628 -7.713 3.979 1.00 0.00 H new ATOM 0 HB3 SER A 6 4.252 -7.074 4.136 1.00 0.00 H new ATOM 0 HG SER A 6 3.406 -7.827 6.159 1.00 0.00 H new ATOM 76 N ASP A 7 3.462 -5.602 1.555 1.00 0.00 N ATOM 77 CA ASP A 7 4.266 -5.207 0.405 1.00 0.00 C ATOM 78 C ASP A 7 3.921 -3.779 0.023 1.00 0.00 C ATOM 79 O ASP A 7 4.804 -2.947 -0.194 1.00 0.00 O ATOM 80 CB ASP A 7 4.014 -6.148 -0.775 1.00 0.00 C ATOM 81 CG ASP A 7 5.290 -6.534 -1.501 1.00 0.00 C ATOM 82 OD1 ASP A 7 6.271 -6.910 -0.823 1.00 0.00 O ATOM 83 OD2 ASP A 7 5.309 -6.465 -2.747 1.00 0.00 O ATOM 0 H ASP A 7 2.742 -6.295 1.349 1.00 0.00 H new ATOM 0 HA ASP A 7 5.322 -5.268 0.667 1.00 0.00 H new ATOM 0 HB2 ASP A 7 3.519 -7.050 -0.415 1.00 0.00 H new ATOM 0 HB3 ASP A 7 3.332 -5.668 -1.477 1.00 0.00 H new ATOM 88 N CYS A 8 2.618 -3.506 -0.020 1.00 0.00 N ATOM 89 CA CYS A 8 2.112 -2.176 -0.333 1.00 0.00 C ATOM 90 C CYS A 8 2.779 -1.149 0.561 1.00 0.00 C ATOM 91 O CYS A 8 3.337 -0.158 0.089 1.00 0.00 O ATOM 92 CB CYS A 8 0.605 -2.125 -0.113 1.00 0.00 C ATOM 93 SG CYS A 8 -0.138 -0.495 -0.433 1.00 0.00 S ATOM 0 H CYS A 8 1.890 -4.197 0.160 1.00 0.00 H new ATOM 0 HA CYS A 8 2.334 -1.954 -1.377 1.00 0.00 H new ATOM 0 HB2 CYS A 8 0.129 -2.862 -0.759 1.00 0.00 H new ATOM 0 HB3 CYS A 8 0.389 -2.415 0.915 1.00 0.00 H new ATOM 98 N ARG A 9 2.720 -1.410 1.863 1.00 0.00 N ATOM 99 CA ARG A 9 3.318 -0.531 2.847 1.00 0.00 C ATOM 100 C ARG A 9 4.794 -0.297 2.548 1.00 0.00 C ATOM 101 O ARG A 9 5.248 0.844 2.544 1.00 0.00 O ATOM 102 CB ARG A 9 3.164 -1.111 4.249 1.00 0.00 C ATOM 103 CG ARG A 9 3.860 -0.268 5.291 1.00 0.00 C ATOM 104 CD ARG A 9 4.307 -1.095 6.487 1.00 0.00 C ATOM 105 NE ARG A 9 5.536 -0.572 7.084 1.00 0.00 N ATOM 106 CZ ARG A 9 5.582 0.483 7.907 1.00 0.00 C ATOM 107 NH1 ARG A 9 4.473 1.153 8.215 1.00 0.00 N ATOM 108 NH2 ARG A 9 6.748 0.874 8.417 1.00 0.00 N ATOM 0 H ARG A 9 2.260 -2.230 2.257 1.00 0.00 H new ATOM 0 HA ARG A 9 2.797 0.425 2.797 1.00 0.00 H new ATOM 0 HB2 ARG A 9 2.105 -1.189 4.494 1.00 0.00 H new ATOM 0 HB3 ARG A 9 3.571 -2.122 4.270 1.00 0.00 H new ATOM 0 HG2 ARG A 9 4.726 0.220 4.843 1.00 0.00 H new ATOM 0 HG3 ARG A 9 3.188 0.521 5.627 1.00 0.00 H new ATOM 0 HD2 ARG A 9 3.516 -1.106 7.237 1.00 0.00 H new ATOM 0 HD3 ARG A 9 4.466 -2.127 6.175 1.00 0.00 H new ATOM 0 HE ARG A 9 6.413 -1.041 6.859 1.00 0.00 H new ATOM 0 HH11 ARG A 9 3.577 0.864 7.823 1.00 0.00 H new ATOM 0 HH12 ARG A 9 4.520 1.955 8.843 1.00 0.00 H new ATOM 0 HH21 ARG A 9 7.603 0.370 8.180 1.00 0.00 H new ATOM 0 HH22 ARG A 9 6.787 1.677 9.044 1.00 0.00 H new ATOM 122 N VAL A 10 5.542 -1.376 2.290 1.00 0.00 N ATOM 123 CA VAL A 10 6.964 -1.254 1.980 1.00 0.00 C ATOM 124 C VAL A 10 7.168 -0.300 0.806 1.00 0.00 C ATOM 125 O VAL A 10 8.051 0.558 0.840 1.00 0.00 O ATOM 126 CB VAL A 10 7.606 -2.621 1.650 1.00 0.00 C ATOM 127 CG1 VAL A 10 9.074 -2.458 1.277 1.00 0.00 C ATOM 128 CG2 VAL A 10 7.451 -3.589 2.817 1.00 0.00 C ATOM 0 H VAL A 10 5.188 -2.332 2.290 1.00 0.00 H new ATOM 0 HA VAL A 10 7.454 -0.858 2.869 1.00 0.00 H new ATOM 0 HB VAL A 10 7.083 -3.038 0.790 1.00 0.00 H new ATOM 0 HG11 VAL A 10 9.502 -3.434 1.049 1.00 0.00 H new ATOM 0 HG12 VAL A 10 9.158 -1.812 0.403 1.00 0.00 H new ATOM 0 HG13 VAL A 10 9.614 -2.011 2.112 1.00 0.00 H new ATOM 0 HG21 VAL A 10 7.910 -4.544 2.561 1.00 0.00 H new ATOM 0 HG22 VAL A 10 7.940 -3.176 3.700 1.00 0.00 H new ATOM 0 HG23 VAL A 10 6.392 -3.740 3.026 1.00 0.00 H new ATOM 138 N LYS A 11 6.326 -0.443 -0.218 1.00 0.00 N ATOM 139 CA LYS A 11 6.394 0.424 -1.391 1.00 0.00 C ATOM 140 C LYS A 11 6.044 1.858 -1.018 1.00 0.00 C ATOM 141 O LYS A 11 6.547 2.803 -1.623 1.00 0.00 O ATOM 142 CB LYS A 11 5.446 -0.071 -2.483 1.00 0.00 C ATOM 143 CG LYS A 11 5.769 -1.465 -2.999 1.00 0.00 C ATOM 144 CD LYS A 11 5.161 -1.701 -4.372 1.00 0.00 C ATOM 145 CE LYS A 11 6.128 -2.424 -5.296 1.00 0.00 C ATOM 146 NZ LYS A 11 7.211 -1.525 -5.788 1.00 0.00 N ATOM 0 H LYS A 11 5.591 -1.149 -0.258 1.00 0.00 H new ATOM 0 HA LYS A 11 7.415 0.396 -1.771 1.00 0.00 H new ATOM 0 HB2 LYS A 11 4.427 -0.066 -2.095 1.00 0.00 H new ATOM 0 HB3 LYS A 11 5.473 0.629 -3.318 1.00 0.00 H new ATOM 0 HG2 LYS A 11 6.850 -1.594 -3.051 1.00 0.00 H new ATOM 0 HG3 LYS A 11 5.392 -2.211 -2.299 1.00 0.00 H new ATOM 0 HD2 LYS A 11 4.247 -2.287 -4.270 1.00 0.00 H new ATOM 0 HD3 LYS A 11 4.879 -0.746 -4.815 1.00 0.00 H new ATOM 0 HE2 LYS A 11 6.570 -3.269 -4.768 1.00 0.00 H new ATOM 0 HE3 LYS A 11 5.581 -2.831 -6.146 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 7.847 -2.058 -6.414 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 6.792 -0.732 -6.314 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 7.751 -1.156 -4.979 1.00 0.00 H new ATOM 160 N CYS A 12 5.187 2.013 -0.010 1.00 0.00 N ATOM 161 CA CYS A 12 4.781 3.335 0.451 1.00 0.00 C ATOM 162 C CYS A 12 5.856 3.943 1.352 1.00 0.00 C ATOM 163 O CYS A 12 6.141 5.137 1.261 1.00 0.00 O ATOM 164 CB CYS A 12 3.444 3.261 1.192 1.00 0.00 C ATOM 165 SG CYS A 12 2.043 2.749 0.142 1.00 0.00 S ATOM 0 H CYS A 12 4.762 1.239 0.501 1.00 0.00 H new ATOM 0 HA CYS A 12 4.657 3.977 -0.421 1.00 0.00 H new ATOM 0 HB2 CYS A 12 3.538 2.561 2.022 1.00 0.00 H new ATOM 0 HB3 CYS A 12 3.224 4.238 1.623 1.00 0.00 H new ATOM 170 N VAL A 13 6.462 3.117 2.208 1.00 0.00 N ATOM 171 CA VAL A 13 7.516 3.583 3.106 1.00 0.00 C ATOM 172 C VAL A 13 8.713 4.106 2.308 1.00 0.00 C ATOM 173 O VAL A 13 9.381 5.054 2.721 1.00 0.00 O ATOM 174 CB VAL A 13 7.980 2.460 4.058 1.00 0.00 C ATOM 175 CG1 VAL A 13 9.164 2.916 4.899 1.00 0.00 C ATOM 176 CG2 VAL A 13 6.830 2.000 4.946 1.00 0.00 C ATOM 0 H VAL A 13 6.240 2.125 2.297 1.00 0.00 H new ATOM 0 HA VAL A 13 7.100 4.394 3.704 1.00 0.00 H new ATOM 0 HB VAL A 13 8.304 1.613 3.453 1.00 0.00 H new ATOM 0 HG11 VAL A 13 9.473 2.107 5.562 1.00 0.00 H new ATOM 0 HG12 VAL A 13 9.993 3.185 4.244 1.00 0.00 H new ATOM 0 HG13 VAL A 13 8.875 3.783 5.494 1.00 0.00 H new ATOM 0 HG21 VAL A 13 7.177 1.208 5.610 1.00 0.00 H new ATOM 0 HG22 VAL A 13 6.471 2.840 5.540 1.00 0.00 H new ATOM 0 HG23 VAL A 13 6.019 1.622 4.324 1.00 0.00 H new ATOM 186 N ALA A 14 8.971 3.479 1.159 1.00 0.00 N ATOM 187 CA ALA A 14 10.076 3.874 0.289 1.00 0.00 C ATOM 188 C ALA A 14 9.664 4.977 -0.691 1.00 0.00 C ATOM 189 O ALA A 14 10.516 5.712 -1.193 1.00 0.00 O ATOM 190 CB ALA A 14 10.596 2.674 -0.477 1.00 0.00 C ATOM 0 H ALA A 14 8.425 2.691 0.809 1.00 0.00 H new ATOM 0 HA ALA A 14 10.867 4.271 0.926 1.00 0.00 H new ATOM 0 HB1 ALA A 14 11.419 2.983 -1.121 1.00 0.00 H new ATOM 0 HB2 ALA A 14 10.949 1.919 0.225 1.00 0.00 H new ATOM 0 HB3 ALA A 14 9.795 2.256 -1.087 1.00 0.00 H new ATOM 196 N MET A 15 8.358 5.095 -0.963 1.00 0.00 N ATOM 197 CA MET A 15 7.864 6.118 -1.888 1.00 0.00 C ATOM 198 C MET A 15 7.449 7.390 -1.140 1.00 0.00 C ATOM 199 O MET A 15 6.791 8.265 -1.709 1.00 0.00 O ATOM 200 CB MET A 15 6.679 5.583 -2.701 1.00 0.00 C ATOM 201 CG MET A 15 7.076 4.578 -3.771 1.00 0.00 C ATOM 202 SD MET A 15 7.679 5.363 -5.278 1.00 0.00 S ATOM 203 CE MET A 15 8.321 3.946 -6.161 1.00 0.00 C ATOM 0 H MET A 15 7.633 4.501 -0.560 1.00 0.00 H new ATOM 0 HA MET A 15 8.679 6.369 -2.568 1.00 0.00 H new ATOM 0 HB2 MET A 15 5.966 5.115 -2.022 1.00 0.00 H new ATOM 0 HB3 MET A 15 6.167 6.421 -3.174 1.00 0.00 H new ATOM 0 HG2 MET A 15 7.849 3.920 -3.375 1.00 0.00 H new ATOM 0 HG3 MET A 15 6.217 3.952 -4.012 1.00 0.00 H new ATOM 0 HE1 MET A 15 8.731 4.269 -7.118 1.00 0.00 H new ATOM 0 HE2 MET A 15 9.106 3.474 -5.570 1.00 0.00 H new ATOM 0 HE3 MET A 15 7.517 3.230 -6.334 1.00 0.00 H new ATOM 213 N GLY A 16 7.851 7.497 0.128 1.00 0.00 N ATOM 214 CA GLY A 16 7.525 8.675 0.920 1.00 0.00 C ATOM 215 C GLY A 16 6.107 8.657 1.462 1.00 0.00 C ATOM 216 O GLY A 16 5.302 9.530 1.135 1.00 0.00 O ATOM 0 H GLY A 16 8.396 6.789 0.620 1.00 0.00 H new ATOM 0 HA2 GLY A 16 8.224 8.750 1.753 1.00 0.00 H new ATOM 0 HA3 GLY A 16 7.662 9.566 0.307 1.00 0.00 H new ATOM 220 N PHE A 17 5.805 7.663 2.295 1.00 0.00 N ATOM 221 CA PHE A 17 4.477 7.532 2.896 1.00 0.00 C ATOM 222 C PHE A 17 4.583 6.977 4.314 1.00 0.00 C ATOM 223 O PHE A 17 5.639 6.489 4.723 1.00 0.00 O ATOM 224 CB PHE A 17 3.587 6.618 2.045 1.00 0.00 C ATOM 225 CG PHE A 17 3.275 7.166 0.682 1.00 0.00 C ATOM 226 CD1 PHE A 17 2.184 7.990 0.491 1.00 0.00 C ATOM 227 CD2 PHE A 17 4.070 6.849 -0.405 1.00 0.00 C ATOM 228 CE1 PHE A 17 1.887 8.495 -0.760 1.00 0.00 C ATOM 229 CE2 PHE A 17 3.781 7.349 -1.660 1.00 0.00 C ATOM 230 CZ PHE A 17 2.688 8.174 -1.838 1.00 0.00 C ATOM 0 H PHE A 17 6.463 6.934 2.570 1.00 0.00 H new ATOM 0 HA PHE A 17 4.025 8.523 2.938 1.00 0.00 H new ATOM 0 HB2 PHE A 17 4.078 5.651 1.933 1.00 0.00 H new ATOM 0 HB3 PHE A 17 2.652 6.441 2.577 1.00 0.00 H new ATOM 0 HD1 PHE A 17 1.554 8.243 1.331 1.00 0.00 H new ATOM 0 HD2 PHE A 17 4.926 6.204 -0.271 1.00 0.00 H new ATOM 0 HE1 PHE A 17 1.031 9.139 -0.895 1.00 0.00 H new ATOM 0 HE2 PHE A 17 4.409 7.095 -2.501 1.00 0.00 H new ATOM 0 HZ PHE A 17 2.460 8.567 -2.818 1.00 0.00 H new ATOM 240 N SER A 18 3.488 7.060 5.070 1.00 0.00 N ATOM 241 CA SER A 18 3.477 6.568 6.452 1.00 0.00 C ATOM 242 C SER A 18 3.001 5.113 6.556 1.00 0.00 C ATOM 243 O SER A 18 2.998 4.540 7.647 1.00 0.00 O ATOM 244 CB SER A 18 2.611 7.469 7.338 1.00 0.00 C ATOM 245 OG SER A 18 2.884 8.839 7.098 1.00 0.00 O ATOM 0 H SER A 18 2.604 7.459 4.755 1.00 0.00 H new ATOM 0 HA SER A 18 4.508 6.597 6.804 1.00 0.00 H new ATOM 0 HB2 SER A 18 1.557 7.267 7.147 1.00 0.00 H new ATOM 0 HB3 SER A 18 2.795 7.237 8.387 1.00 0.00 H new ATOM 0 HG SER A 18 2.317 9.392 7.675 1.00 0.00 H new ATOM 251 N SER A 19 2.614 4.524 5.422 1.00 0.00 N ATOM 252 CA SER A 19 2.141 3.130 5.372 1.00 0.00 C ATOM 253 C SER A 19 1.393 2.856 4.067 1.00 0.00 C ATOM 254 O SER A 19 1.351 3.705 3.179 1.00 0.00 O ATOM 255 CB SER A 19 1.234 2.810 6.568 1.00 0.00 C ATOM 256 OG SER A 19 1.868 1.905 7.458 1.00 0.00 O ATOM 0 H SER A 19 2.618 4.992 4.516 1.00 0.00 H new ATOM 0 HA SER A 19 3.018 2.484 5.419 1.00 0.00 H new ATOM 0 HB2 SER A 19 0.984 3.730 7.096 1.00 0.00 H new ATOM 0 HB3 SER A 19 0.297 2.381 6.214 1.00 0.00 H new ATOM 0 HG SER A 19 1.272 1.717 8.213 1.00 0.00 H new ATOM 262 N GLY A 20 0.807 1.664 3.961 1.00 0.00 N ATOM 263 CA GLY A 20 0.067 1.303 2.760 1.00 0.00 C ATOM 264 C GLY A 20 -0.801 0.073 2.957 1.00 0.00 C ATOM 265 O GLY A 20 -0.570 -0.716 3.874 1.00 0.00 O ATOM 0 H GLY A 20 0.831 0.943 4.683 1.00 0.00 H new ATOM 0 HA2 GLY A 20 -0.561 2.142 2.459 1.00 0.00 H new ATOM 0 HA3 GLY A 20 0.769 1.121 1.946 1.00 0.00 H new ATOM 269 N LYS A 21 -1.803 -0.090 2.088 1.00 0.00 N ATOM 270 CA LYS A 21 -2.704 -1.226 2.162 1.00 0.00 C ATOM 271 C LYS A 21 -3.111 -1.691 0.782 1.00 0.00 C ATOM 272 O LYS A 21 -2.758 -1.096 -0.232 1.00 0.00 O ATOM 273 CB LYS A 21 -3.966 -0.876 2.947 1.00 0.00 C ATOM 274 CG LYS A 21 -4.748 0.296 2.369 1.00 0.00 C ATOM 275 CD LYS A 21 -5.806 0.799 3.339 1.00 0.00 C ATOM 276 CE LYS A 21 -6.342 2.160 2.924 1.00 0.00 C ATOM 277 NZ LYS A 21 -7.534 2.041 2.038 1.00 0.00 N ATOM 0 H LYS A 21 -2.005 0.557 1.326 1.00 0.00 H new ATOM 0 HA LYS A 21 -2.165 -2.025 2.672 1.00 0.00 H new ATOM 0 HB2 LYS A 21 -4.615 -1.751 2.981 1.00 0.00 H new ATOM 0 HB3 LYS A 21 -3.689 -0.644 3.975 1.00 0.00 H new ATOM 0 HG2 LYS A 21 -4.062 1.107 2.126 1.00 0.00 H new ATOM 0 HG3 LYS A 21 -5.224 -0.008 1.437 1.00 0.00 H new ATOM 0 HD2 LYS A 21 -6.627 0.083 3.387 1.00 0.00 H new ATOM 0 HD3 LYS A 21 -5.381 0.864 4.341 1.00 0.00 H new ATOM 0 HE2 LYS A 21 -6.606 2.733 3.813 1.00 0.00 H new ATOM 0 HE3 LYS A 21 -5.560 2.716 2.407 1.00 0.00 H new ATOM 0 HZ1 LYS A 21 -7.900 2.990 1.819 1.00 0.00 H new ATOM 0 HZ2 LYS A 21 -7.264 1.561 1.156 1.00 0.00 H new ATOM 0 HZ3 LYS A 21 -8.271 1.489 2.521 1.00 0.00 H new ATOM 291 N CYS A 22 -3.875 -2.757 0.768 1.00 0.00 N ATOM 292 CA CYS A 22 -4.370 -3.334 -0.468 1.00 0.00 C ATOM 293 C CYS A 22 -5.876 -3.546 -0.406 1.00 0.00 C ATOM 294 O CYS A 22 -6.389 -4.176 0.520 1.00 0.00 O ATOM 295 CB CYS A 22 -3.662 -4.655 -0.744 1.00 0.00 C ATOM 296 SG CYS A 22 -2.018 -4.462 -1.503 1.00 0.00 S ATOM 0 H CYS A 22 -4.173 -3.251 1.609 1.00 0.00 H new ATOM 0 HA CYS A 22 -4.160 -2.639 -1.281 1.00 0.00 H new ATOM 0 HB2 CYS A 22 -3.558 -5.203 0.192 1.00 0.00 H new ATOM 0 HB3 CYS A 22 -4.286 -5.261 -1.401 1.00 0.00 H new ATOM 301 N ILE A 23 -6.575 -3.014 -1.403 1.00 0.00 N ATOM 302 CA ILE A 23 -8.017 -3.134 -1.485 1.00 0.00 C ATOM 303 C ILE A 23 -8.393 -4.189 -2.540 1.00 0.00 C ATOM 304 O ILE A 23 -7.701 -5.205 -2.647 1.00 0.00 O ATOM 305 CB ILE A 23 -8.645 -1.747 -1.777 1.00 0.00 C ATOM 306 CG1 ILE A 23 -10.115 -1.729 -1.362 1.00 0.00 C ATOM 307 CG2 ILE A 23 -8.472 -1.345 -3.238 1.00 0.00 C ATOM 308 CD1 ILE A 23 -10.353 -1.068 -0.022 1.00 0.00 C ATOM 0 H ILE A 23 -6.155 -2.491 -2.171 1.00 0.00 H new ATOM 0 HA ILE A 23 -8.420 -3.474 -0.531 1.00 0.00 H new ATOM 0 HB ILE A 23 -8.114 -1.005 -1.181 1.00 0.00 H new ATOM 0 HG12 ILE A 23 -10.694 -1.207 -2.124 1.00 0.00 H new ATOM 0 HG13 ILE A 23 -10.487 -2.753 -1.325 1.00 0.00 H new ATOM 0 HG21 ILE A 23 -8.925 -0.367 -3.403 1.00 0.00 H new ATOM 0 HG22 ILE A 23 -7.410 -1.298 -3.479 1.00 0.00 H new ATOM 0 HG23 ILE A 23 -8.957 -2.082 -3.878 1.00 0.00 H new ATOM 0 HD11 ILE A 23 -11.418 -1.090 0.211 1.00 0.00 H new ATOM 0 HD12 ILE A 23 -9.802 -1.603 0.751 1.00 0.00 H new ATOM 0 HD13 ILE A 23 -10.011 -0.034 -0.061 1.00 0.00 H new ATOM 320 N ASN A 24 -9.471 -3.971 -3.308 1.00 0.00 N ATOM 321 CA ASN A 24 -9.899 -4.920 -4.331 1.00 0.00 C ATOM 322 C ASN A 24 -8.710 -5.517 -5.078 1.00 0.00 C ATOM 323 O ASN A 24 -8.627 -6.732 -5.264 1.00 0.00 O ATOM 324 CB ASN A 24 -10.849 -4.248 -5.326 1.00 0.00 C ATOM 325 CG ASN A 24 -12.248 -4.832 -5.274 1.00 0.00 C ATOM 326 OD1 ASN A 24 -12.527 -5.859 -5.891 1.00 0.00 O ATOM 327 ND2 ASN A 24 -13.136 -4.177 -4.534 1.00 0.00 N ATOM 0 H ASN A 24 -10.060 -3.141 -3.235 1.00 0.00 H new ATOM 0 HA ASN A 24 -10.423 -5.729 -3.822 1.00 0.00 H new ATOM 0 HB2 ASN A 24 -10.896 -3.180 -5.115 1.00 0.00 H new ATOM 0 HB3 ASN A 24 -10.450 -4.356 -6.335 1.00 0.00 H new ATOM 0 HD21 ASN A 24 -14.093 -4.522 -4.461 1.00 0.00 H new ATOM 0 HD22 ASN A 24 -12.861 -3.329 -4.039 1.00 0.00 H new ATOM 334 N SER A 25 -7.785 -4.651 -5.485 1.00 0.00 N ATOM 335 CA SER A 25 -6.586 -5.077 -6.193 1.00 0.00 C ATOM 336 C SER A 25 -5.666 -3.890 -6.492 1.00 0.00 C ATOM 337 O SER A 25 -4.972 -3.873 -7.510 1.00 0.00 O ATOM 338 CB SER A 25 -6.958 -5.799 -7.494 1.00 0.00 C ATOM 339 OG SER A 25 -6.136 -6.937 -7.702 1.00 0.00 O ATOM 0 H SER A 25 -7.846 -3.644 -5.334 1.00 0.00 H new ATOM 0 HA SER A 25 -6.047 -5.769 -5.547 1.00 0.00 H new ATOM 0 HB2 SER A 25 -8.004 -6.104 -7.457 1.00 0.00 H new ATOM 0 HB3 SER A 25 -6.855 -5.114 -8.336 1.00 0.00 H new ATOM 0 HG SER A 25 -6.395 -7.380 -8.537 1.00 0.00 H new ATOM 345 N LYS A 26 -5.661 -2.901 -5.597 1.00 0.00 N ATOM 346 CA LYS A 26 -4.822 -1.723 -5.777 1.00 0.00 C ATOM 347 C LYS A 26 -4.253 -1.227 -4.446 1.00 0.00 C ATOM 348 O LYS A 26 -4.993 -0.921 -3.508 1.00 0.00 O ATOM 349 CB LYS A 26 -5.611 -0.611 -6.482 1.00 0.00 C ATOM 350 CG LYS A 26 -6.590 0.136 -5.583 1.00 0.00 C ATOM 351 CD LYS A 26 -7.844 0.549 -6.338 1.00 0.00 C ATOM 352 CE LYS A 26 -7.677 1.911 -7.000 1.00 0.00 C ATOM 353 NZ LYS A 26 -8.901 2.752 -6.873 1.00 0.00 N ATOM 0 H LYS A 26 -6.225 -2.895 -4.747 1.00 0.00 H new ATOM 0 HA LYS A 26 -3.977 -2.006 -6.405 1.00 0.00 H new ATOM 0 HB2 LYS A 26 -4.906 0.105 -6.905 1.00 0.00 H new ATOM 0 HB3 LYS A 26 -6.162 -1.046 -7.316 1.00 0.00 H new ATOM 0 HG2 LYS A 26 -6.865 -0.497 -4.739 1.00 0.00 H new ATOM 0 HG3 LYS A 26 -6.104 1.021 -5.172 1.00 0.00 H new ATOM 0 HD2 LYS A 26 -8.076 -0.199 -7.096 1.00 0.00 H new ATOM 0 HD3 LYS A 26 -8.690 0.579 -5.651 1.00 0.00 H new ATOM 0 HE2 LYS A 26 -6.832 2.431 -6.549 1.00 0.00 H new ATOM 0 HE3 LYS A 26 -7.440 1.774 -8.055 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 -8.742 3.669 -7.337 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 -9.703 2.269 -7.326 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 -9.114 2.906 -5.867 1.00 0.00 H new ATOM 367 N CYS A 27 -2.925 -1.160 -4.381 1.00 0.00 N ATOM 368 CA CYS A 27 -2.213 -0.714 -3.205 1.00 0.00 C ATOM 369 C CYS A 27 -2.397 0.778 -2.995 1.00 0.00 C ATOM 370 O CYS A 27 -2.230 1.582 -3.912 1.00 0.00 O ATOM 371 CB CYS A 27 -0.735 -1.048 -3.365 1.00 0.00 C ATOM 372 SG CYS A 27 0.406 -0.065 -2.336 1.00 0.00 S ATOM 0 H CYS A 27 -2.315 -1.419 -5.156 1.00 0.00 H new ATOM 0 HA CYS A 27 -2.613 -1.225 -2.329 1.00 0.00 H new ATOM 0 HB2 CYS A 27 -0.591 -2.103 -3.131 1.00 0.00 H new ATOM 0 HB3 CYS A 27 -0.461 -0.913 -4.411 1.00 0.00 H new ATOM 377 N LYS A 28 -2.725 1.118 -1.771 1.00 0.00 N ATOM 378 CA LYS A 28 -2.927 2.501 -1.368 1.00 0.00 C ATOM 379 C LYS A 28 -1.915 2.873 -0.297 1.00 0.00 C ATOM 380 O LYS A 28 -1.482 2.017 0.471 1.00 0.00 O ATOM 381 CB LYS A 28 -4.353 2.705 -0.850 1.00 0.00 C ATOM 382 CG LYS A 28 -4.618 4.104 -0.316 1.00 0.00 C ATOM 383 CD LYS A 28 -6.084 4.486 -0.445 1.00 0.00 C ATOM 384 CE LYS A 28 -6.278 5.994 -0.352 1.00 0.00 C ATOM 385 NZ LYS A 28 -7.481 6.359 0.451 1.00 0.00 N ATOM 0 H LYS A 28 -2.861 0.444 -1.018 1.00 0.00 H new ATOM 0 HA LYS A 28 -2.784 3.148 -2.233 1.00 0.00 H new ATOM 0 HB2 LYS A 28 -5.056 2.495 -1.656 1.00 0.00 H new ATOM 0 HB3 LYS A 28 -4.549 1.981 -0.059 1.00 0.00 H new ATOM 0 HG2 LYS A 28 -4.319 4.157 0.731 1.00 0.00 H new ATOM 0 HG3 LYS A 28 -4.005 4.823 -0.859 1.00 0.00 H new ATOM 0 HD2 LYS A 28 -6.472 4.126 -1.398 1.00 0.00 H new ATOM 0 HD3 LYS A 28 -6.659 3.995 0.340 1.00 0.00 H new ATOM 0 HE2 LYS A 28 -5.393 6.445 0.097 1.00 0.00 H new ATOM 0 HE3 LYS A 28 -6.373 6.409 -1.355 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 -7.573 7.394 0.487 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 -8.330 5.951 0.010 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 -7.380 5.987 1.417 1.00 0.00 H new ATOM 399 N CYS A 29 -1.533 4.140 -0.248 1.00 0.00 N ATOM 400 CA CYS A 29 -0.559 4.589 0.732 1.00 0.00 C ATOM 401 C CYS A 29 -1.208 5.409 1.838 1.00 0.00 C ATOM 402 O CYS A 29 -2.238 6.057 1.634 1.00 0.00 O ATOM 403 CB CYS A 29 0.546 5.392 0.055 1.00 0.00 C ATOM 404 SG CYS A 29 1.656 4.390 -0.991 1.00 0.00 S ATOM 0 H CYS A 29 -1.880 4.870 -0.871 1.00 0.00 H new ATOM 0 HA CYS A 29 -0.123 3.702 1.192 1.00 0.00 H new ATOM 0 HB2 CYS A 29 0.092 6.171 -0.557 1.00 0.00 H new ATOM 0 HB3 CYS A 29 1.139 5.893 0.821 1.00 0.00 H new ATOM 409 N TYR A 30 -0.592 5.360 3.014 1.00 0.00 N ATOM 410 CA TYR A 30 -1.079 6.078 4.189 1.00 0.00 C ATOM 411 C TYR A 30 -0.386 7.432 4.321 1.00 0.00 C ATOM 412 O TYR A 30 0.291 7.702 5.316 1.00 0.00 O ATOM 413 CB TYR A 30 -0.835 5.253 5.458 1.00 0.00 C ATOM 414 CG TYR A 30 -1.630 3.966 5.546 1.00 0.00 C ATOM 415 CD1 TYR A 30 -2.308 3.448 4.447 1.00 0.00 C ATOM 416 CD2 TYR A 30 -1.695 3.266 6.742 1.00 0.00 C ATOM 417 CE1 TYR A 30 -3.026 2.275 4.544 1.00 0.00 C ATOM 418 CE2 TYR A 30 -2.411 2.091 6.845 1.00 0.00 C ATOM 419 CZ TYR A 30 -3.075 1.600 5.745 1.00 0.00 C ATOM 420 OH TYR A 30 -3.790 0.428 5.846 1.00 0.00 O ATOM 0 H TYR A 30 0.258 4.822 3.181 1.00 0.00 H new ATOM 0 HA TYR A 30 -2.150 6.240 4.065 1.00 0.00 H new ATOM 0 HB2 TYR A 30 0.226 5.012 5.518 1.00 0.00 H new ATOM 0 HB3 TYR A 30 -1.072 5.869 6.325 1.00 0.00 H new ATOM 0 HD1 TYR A 30 -2.271 3.973 3.504 1.00 0.00 H new ATOM 0 HD2 TYR A 30 -1.176 3.648 7.608 1.00 0.00 H new ATOM 0 HE1 TYR A 30 -3.548 1.886 3.682 1.00 0.00 H new ATOM 0 HE2 TYR A 30 -2.450 1.560 7.784 1.00 0.00 H new ATOM 0 HH TYR A 30 -3.720 0.080 6.759 1.00 0.00 H new ATOM 430 N LYS A 31 -0.557 8.281 3.309 1.00 0.00 N ATOM 431 CA LYS A 31 0.044 9.612 3.302 1.00 0.00 C ATOM 432 C LYS A 31 -0.277 10.380 4.584 1.00 0.00 C ATOM 433 O LYS A 31 0.653 10.980 5.161 1.00 0.00 O ATOM 434 CB LYS A 31 -0.451 10.411 2.095 1.00 0.00 C ATOM 435 CG LYS A 31 0.653 10.812 1.135 1.00 0.00 C ATOM 436 CD LYS A 31 1.066 12.264 1.326 1.00 0.00 C ATOM 437 CE LYS A 31 -0.056 13.224 0.956 1.00 0.00 C ATOM 438 NZ LYS A 31 -0.182 14.342 1.934 1.00 0.00 N ATOM 439 OXT LYS A 31 -1.457 10.377 5.000 1.00 0.00 O ATOM 0 H LYS A 31 -1.110 8.068 2.479 1.00 0.00 H new ATOM 0 HA LYS A 31 1.124 9.482 3.240 1.00 0.00 H new ATOM 0 HB2 LYS A 31 -1.191 9.818 1.557 1.00 0.00 H new ATOM 0 HB3 LYS A 31 -0.958 11.309 2.448 1.00 0.00 H new ATOM 0 HG2 LYS A 31 1.518 10.165 1.284 1.00 0.00 H new ATOM 0 HG3 LYS A 31 0.316 10.662 0.109 1.00 0.00 H new ATOM 0 HD2 LYS A 31 1.355 12.426 2.364 1.00 0.00 H new ATOM 0 HD3 LYS A 31 1.943 12.476 0.714 1.00 0.00 H new ATOM 0 HE2 LYS A 31 0.129 13.631 -0.038 1.00 0.00 H new ATOM 0 HE3 LYS A 31 -0.998 12.678 0.907 1.00 0.00 H new ATOM 0 HZ1 LYS A 31 -0.957 14.971 1.644 1.00 0.00 H new ATOM 0 HZ2 LYS A 31 -0.384 13.956 2.878 1.00 0.00 H new ATOM 0 HZ3 LYS A 31 0.708 14.880 1.963 1.00 0.00 H new TER 453 LYS A 31