USER MOD reduce.3.24.130724 H: found=0, std=0, add=245, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 246 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 5 SER OG : rot 180:sc= 0.764 USER MOD Set 1.2: A 30 LYS NZ :NH3+ -171:sc= 0.889 (180deg=0) USER MOD Single : A 9 SER OG : rot 32:sc= 0.0936 USER MOD Single : A 15 LYS NZ :NH3+ -177:sc= 1.8 (180deg=1.79) USER MOD Single : A 19 GLN : amide:sc= -0.2 K(o=-0.2,f=-3.6!) USER MOD Single : A 22 LYS NZ :NH3+ 130:sc= 1.25 (180deg=-0.298) USER MOD Single : A 23 ASN : amide:sc= 0.421 K(o=0.42,f=-3.7!) USER MOD Single : A 25 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 27 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 28 ASN : amide:sc= 0.364 K(o=0.36,f=-7.6!) USER MOD Single : A 32 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 34 TYR OH : rot 180:sc= 0 USER MOD Single : A 35 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 23 N ALA A 3 -2.896 -5.625 4.562 1.00 0.00 N ATOM 24 CA ALA A 3 -2.140 -4.845 5.539 1.00 0.00 C ATOM 25 C ALA A 3 -2.459 -3.352 5.737 1.00 0.00 C ATOM 26 O ALA A 3 -2.007 -2.774 6.731 1.00 0.00 O ATOM 27 CB ALA A 3 -0.644 -5.087 5.294 1.00 0.00 C ATOM 0 HA ALA A 3 -2.483 -5.227 6.500 1.00 0.00 H new ATOM 0 HB1 ALA A 3 -0.060 -4.513 6.014 1.00 0.00 H new ATOM 0 HB2 ALA A 3 -0.423 -6.148 5.411 1.00 0.00 H new ATOM 0 HB3 ALA A 3 -0.385 -4.772 4.283 1.00 0.00 H new ATOM 33 N ILE A 4 -3.244 -2.739 4.853 1.00 0.00 N ATOM 34 CA ILE A 4 -3.696 -1.346 4.966 1.00 0.00 C ATOM 35 C ILE A 4 -5.075 -1.136 4.329 1.00 0.00 C ATOM 36 O ILE A 4 -5.496 -1.912 3.464 1.00 0.00 O ATOM 37 CB ILE A 4 -2.727 -0.352 4.287 1.00 0.00 C ATOM 38 CG1 ILE A 4 -2.557 -0.651 2.786 1.00 0.00 C ATOM 39 CG2 ILE A 4 -1.353 -0.242 4.962 1.00 0.00 C ATOM 40 CD1 ILE A 4 -2.574 0.614 1.927 1.00 0.00 C ATOM 0 H ILE A 4 -3.594 -3.205 4.016 1.00 0.00 H new ATOM 0 HA ILE A 4 -3.737 -1.153 6.038 1.00 0.00 H new ATOM 0 HB ILE A 4 -3.207 0.619 4.408 1.00 0.00 H new ATOM 0 HG12 ILE A 4 -1.617 -1.179 2.629 1.00 0.00 H new ATOM 0 HG13 ILE A 4 -3.355 -1.318 2.460 1.00 0.00 H new ATOM 0 HG21 ILE A 4 -0.738 0.477 4.420 1.00 0.00 H new ATOM 0 HG22 ILE A 4 -1.479 0.092 5.992 1.00 0.00 H new ATOM 0 HG23 ILE A 4 -0.865 -1.216 4.954 1.00 0.00 H new ATOM 0 HD11 ILE A 4 -2.450 0.343 0.878 1.00 0.00 H new ATOM 0 HD12 ILE A 4 -3.525 1.131 2.059 1.00 0.00 H new ATOM 0 HD13 ILE A 4 -1.759 1.271 2.231 1.00 0.00 H new ATOM 52 N SER A 5 -5.725 -0.025 4.674 1.00 0.00 N ATOM 53 CA SER A 5 -6.893 0.491 3.957 1.00 0.00 C ATOM 54 C SER A 5 -6.424 1.314 2.752 1.00 0.00 C ATOM 55 O SER A 5 -5.752 2.343 2.874 1.00 0.00 O ATOM 56 CB SER A 5 -7.804 1.295 4.881 1.00 0.00 C ATOM 57 OG SER A 5 -8.395 0.405 5.806 1.00 0.00 O ATOM 0 H SER A 5 -5.452 0.551 5.470 1.00 0.00 H new ATOM 0 HA SER A 5 -7.489 -0.346 3.594 1.00 0.00 H new ATOM 0 HB2 SER A 5 -7.233 2.062 5.404 1.00 0.00 H new ATOM 0 HB3 SER A 5 -8.573 1.808 4.304 1.00 0.00 H new ATOM 0 HG SER A 5 -8.983 0.904 6.410 1.00 0.00 H new ATOM 63 N CYS A 6 -6.758 0.853 1.548 1.00 0.00 N ATOM 64 CA CYS A 6 -6.306 1.460 0.289 1.00 0.00 C ATOM 65 C CYS A 6 -6.879 2.884 0.119 1.00 0.00 C ATOM 66 O CYS A 6 -6.161 3.811 -0.251 1.00 0.00 O ATOM 67 CB CYS A 6 -6.688 0.501 -0.847 1.00 0.00 C ATOM 68 SG CYS A 6 -6.057 0.877 -2.502 1.00 0.00 S ATOM 0 H CYS A 6 -7.357 0.038 1.413 1.00 0.00 H new ATOM 0 HA CYS A 6 -5.224 1.595 0.281 1.00 0.00 H new ATOM 0 HB2 CYS A 6 -6.345 -0.497 -0.575 1.00 0.00 H new ATOM 0 HB3 CYS A 6 -7.776 0.461 -0.902 1.00 0.00 H new ATOM 73 N VAL A 7 -8.131 3.087 0.543 1.00 0.00 N ATOM 74 CA VAL A 7 -8.935 4.323 0.429 1.00 0.00 C ATOM 75 C VAL A 7 -8.412 5.588 1.117 1.00 0.00 C ATOM 76 O VAL A 7 -8.940 6.667 0.854 1.00 0.00 O ATOM 77 CB VAL A 7 -10.334 4.076 1.020 1.00 0.00 C ATOM 78 CG1 VAL A 7 -11.113 3.070 0.162 1.00 0.00 C ATOM 79 CG2 VAL A 7 -10.328 3.559 2.468 1.00 0.00 C ATOM 0 H VAL A 7 -8.652 2.344 1.009 1.00 0.00 H new ATOM 0 HA VAL A 7 -8.907 4.524 -0.642 1.00 0.00 H new ATOM 0 HB VAL A 7 -10.812 5.056 1.022 1.00 0.00 H new ATOM 0 HG11 VAL A 7 -12.100 2.909 0.596 1.00 0.00 H new ATOM 0 HG12 VAL A 7 -11.221 3.462 -0.849 1.00 0.00 H new ATOM 0 HG13 VAL A 7 -10.572 2.124 0.129 1.00 0.00 H new ATOM 0 HG21 VAL A 7 -11.354 3.412 2.806 1.00 0.00 H new ATOM 0 HG22 VAL A 7 -9.791 2.611 2.514 1.00 0.00 H new ATOM 0 HG23 VAL A 7 -9.835 4.287 3.112 1.00 0.00 H new ATOM 89 N GLY A 8 -7.439 5.476 2.020 1.00 0.00 N ATOM 90 CA GLY A 8 -7.010 6.552 2.918 1.00 0.00 C ATOM 91 C GLY A 8 -6.744 7.916 2.267 1.00 0.00 C ATOM 92 O GLY A 8 -7.567 8.830 2.361 1.00 0.00 O ATOM 0 H GLY A 8 -6.912 4.613 2.152 1.00 0.00 H new ATOM 0 HA2 GLY A 8 -7.773 6.682 3.685 1.00 0.00 H new ATOM 0 HA3 GLY A 8 -6.100 6.232 3.425 1.00 0.00 H new ATOM 96 N SER A 9 -5.580 8.040 1.623 1.00 0.00 N ATOM 97 CA SER A 9 -5.162 9.241 0.882 1.00 0.00 C ATOM 98 C SER A 9 -4.266 8.861 -0.304 1.00 0.00 C ATOM 99 O SER A 9 -4.655 9.119 -1.442 1.00 0.00 O ATOM 100 CB SER A 9 -4.474 10.255 1.806 1.00 0.00 C ATOM 101 OG SER A 9 -5.430 11.128 2.367 1.00 0.00 O ATOM 0 H SER A 9 -4.885 7.294 1.600 1.00 0.00 H new ATOM 0 HA SER A 9 -6.056 9.722 0.485 1.00 0.00 H new ATOM 0 HB2 SER A 9 -3.939 9.732 2.598 1.00 0.00 H new ATOM 0 HB3 SER A 9 -3.734 10.826 1.245 1.00 0.00 H new ATOM 0 HG SER A 9 -6.277 10.650 2.491 1.00 0.00 H new ATOM 107 N PRO A 10 -3.097 8.222 -0.099 1.00 0.00 N ATOM 108 CA PRO A 10 -2.345 7.585 -1.183 1.00 0.00 C ATOM 109 C PRO A 10 -2.968 6.207 -1.477 1.00 0.00 C ATOM 110 O PRO A 10 -3.773 5.716 -0.676 1.00 0.00 O ATOM 111 CB PRO A 10 -0.926 7.446 -0.632 1.00 0.00 C ATOM 112 CG PRO A 10 -1.189 7.150 0.844 1.00 0.00 C ATOM 113 CD PRO A 10 -2.404 8.017 1.169 1.00 0.00 C ATOM 0 HA PRO A 10 -2.356 8.149 -2.115 1.00 0.00 H new ATOM 0 HB2 PRO A 10 -0.376 6.640 -1.118 1.00 0.00 H new ATOM 0 HB3 PRO A 10 -0.344 8.357 -0.768 1.00 0.00 H new ATOM 0 HG2 PRO A 10 -1.394 6.093 1.011 1.00 0.00 H new ATOM 0 HG3 PRO A 10 -0.332 7.411 1.465 1.00 0.00 H new ATOM 0 HD2 PRO A 10 -3.053 7.525 1.894 1.00 0.00 H new ATOM 0 HD3 PRO A 10 -2.100 8.968 1.607 1.00 0.00 H new ATOM 121 N GLU A 11 -2.566 5.530 -2.556 1.00 0.00 N ATOM 122 CA GLU A 11 -2.996 4.146 -2.817 1.00 0.00 C ATOM 123 C GLU A 11 -2.441 3.177 -1.754 1.00 0.00 C ATOM 124 O GLU A 11 -3.202 2.708 -0.904 1.00 0.00 O ATOM 125 CB GLU A 11 -2.637 3.694 -4.245 1.00 0.00 C ATOM 126 CG GLU A 11 -3.425 4.450 -5.327 1.00 0.00 C ATOM 127 CD GLU A 11 -2.845 4.195 -6.723 1.00 0.00 C ATOM 128 OE1 GLU A 11 -1.827 4.850 -7.086 1.00 0.00 O ATOM 129 OE2 GLU A 11 -3.388 3.356 -7.477 1.00 0.00 O ATOM 0 H GLU A 11 -1.943 5.915 -3.266 1.00 0.00 H new ATOM 0 HA GLU A 11 -4.083 4.124 -2.743 1.00 0.00 H new ATOM 0 HB2 GLU A 11 -1.570 3.842 -4.410 1.00 0.00 H new ATOM 0 HB3 GLU A 11 -2.830 2.626 -4.342 1.00 0.00 H new ATOM 0 HG2 GLU A 11 -4.469 4.139 -5.303 1.00 0.00 H new ATOM 0 HG3 GLU A 11 -3.406 5.519 -5.113 1.00 0.00 H new ATOM 136 N CYS A 12 -1.130 2.897 -1.733 1.00 0.00 N ATOM 137 CA CYS A 12 -0.618 1.814 -0.877 1.00 0.00 C ATOM 138 C CYS A 12 0.817 1.925 -0.331 1.00 0.00 C ATOM 139 O CYS A 12 0.955 2.105 0.885 1.00 0.00 O ATOM 140 CB CYS A 12 -0.897 0.476 -1.568 1.00 0.00 C ATOM 141 SG CYS A 12 -0.295 -0.973 -0.677 1.00 0.00 S ATOM 0 H CYS A 12 -0.423 3.387 -2.280 1.00 0.00 H new ATOM 0 HA CYS A 12 -1.172 1.905 0.057 1.00 0.00 H new ATOM 0 HB2 CYS A 12 -1.973 0.375 -1.714 1.00 0.00 H new ATOM 0 HB3 CYS A 12 -0.441 0.492 -2.558 1.00 0.00 H new ATOM 146 N PRO A 13 1.895 1.833 -1.136 1.00 0.00 N ATOM 147 CA PRO A 13 3.252 1.697 -0.612 1.00 0.00 C ATOM 148 C PRO A 13 3.713 2.766 0.408 1.00 0.00 C ATOM 149 O PRO A 13 4.332 2.353 1.392 1.00 0.00 O ATOM 150 CB PRO A 13 4.173 1.575 -1.830 1.00 0.00 C ATOM 151 CG PRO A 13 3.335 2.016 -3.030 1.00 0.00 C ATOM 152 CD PRO A 13 1.901 1.756 -2.588 1.00 0.00 C ATOM 0 HA PRO A 13 3.290 0.806 0.014 1.00 0.00 H new ATOM 0 HB2 PRO A 13 5.056 2.204 -1.717 1.00 0.00 H new ATOM 0 HB3 PRO A 13 4.525 0.551 -1.954 1.00 0.00 H new ATOM 0 HG2 PRO A 13 3.496 3.068 -3.265 1.00 0.00 H new ATOM 0 HG3 PRO A 13 3.587 1.447 -3.925 1.00 0.00 H new ATOM 0 HD2 PRO A 13 1.223 2.493 -3.018 1.00 0.00 H new ATOM 0 HD3 PRO A 13 1.563 0.776 -2.926 1.00 0.00 H new ATOM 160 N PRO A 14 3.385 4.074 0.299 1.00 0.00 N ATOM 161 CA PRO A 14 3.775 5.093 1.293 1.00 0.00 C ATOM 162 C PRO A 14 2.919 5.076 2.577 1.00 0.00 C ATOM 163 O PRO A 14 3.152 5.873 3.489 1.00 0.00 O ATOM 164 CB PRO A 14 3.676 6.426 0.546 1.00 0.00 C ATOM 165 CG PRO A 14 2.503 6.186 -0.394 1.00 0.00 C ATOM 166 CD PRO A 14 2.682 4.725 -0.803 1.00 0.00 C ATOM 0 HA PRO A 14 4.780 4.901 1.668 1.00 0.00 H new ATOM 0 HB2 PRO A 14 3.490 7.259 1.224 1.00 0.00 H new ATOM 0 HB3 PRO A 14 4.592 6.656 0.002 1.00 0.00 H new ATOM 0 HG2 PRO A 14 1.547 6.351 0.103 1.00 0.00 H new ATOM 0 HG3 PRO A 14 2.534 6.853 -1.256 1.00 0.00 H new ATOM 0 HD2 PRO A 14 1.717 4.251 -0.983 1.00 0.00 H new ATOM 0 HD3 PRO A 14 3.253 4.647 -1.728 1.00 0.00 H new ATOM 174 N LYS A 15 1.922 4.179 2.660 1.00 0.00 N ATOM 175 CA LYS A 15 1.038 3.975 3.820 1.00 0.00 C ATOM 176 C LYS A 15 1.427 2.733 4.646 1.00 0.00 C ATOM 177 O LYS A 15 1.144 2.688 5.839 1.00 0.00 O ATOM 178 CB LYS A 15 -0.414 3.920 3.311 1.00 0.00 C ATOM 179 CG LYS A 15 -1.474 4.175 4.396 1.00 0.00 C ATOM 180 CD LYS A 15 -2.912 3.930 3.907 1.00 0.00 C ATOM 181 CE LYS A 15 -3.319 4.795 2.705 1.00 0.00 C ATOM 182 NZ LYS A 15 -3.764 3.988 1.538 1.00 0.00 N ATOM 0 H LYS A 15 1.701 3.550 1.888 1.00 0.00 H new ATOM 0 HA LYS A 15 1.145 4.810 4.512 1.00 0.00 H new ATOM 0 HB2 LYS A 15 -0.537 4.658 2.518 1.00 0.00 H new ATOM 0 HB3 LYS A 15 -0.594 2.941 2.866 1.00 0.00 H new ATOM 0 HG2 LYS A 15 -1.273 3.529 5.251 1.00 0.00 H new ATOM 0 HG3 LYS A 15 -1.386 5.204 4.746 1.00 0.00 H new ATOM 0 HD2 LYS A 15 -3.019 2.879 3.638 1.00 0.00 H new ATOM 0 HD3 LYS A 15 -3.602 4.121 4.729 1.00 0.00 H new ATOM 0 HE2 LYS A 15 -4.123 5.468 3.003 1.00 0.00 H new ATOM 0 HE3 LYS A 15 -2.475 5.418 2.409 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 -3.978 4.620 0.740 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 -3.008 3.328 1.264 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 -4.617 3.451 1.792 1.00 0.00 H new ATOM 196 N CYS A 16 2.115 1.753 4.044 1.00 0.00 N ATOM 197 CA CYS A 16 2.614 0.549 4.735 1.00 0.00 C ATOM 198 C CYS A 16 3.738 0.851 5.756 1.00 0.00 C ATOM 199 O CYS A 16 3.870 0.134 6.756 1.00 0.00 O ATOM 200 CB CYS A 16 3.105 -0.457 3.679 1.00 0.00 C ATOM 201 SG CYS A 16 1.801 -1.182 2.644 1.00 0.00 S ATOM 0 H CYS A 16 2.345 1.772 3.050 1.00 0.00 H new ATOM 0 HA CYS A 16 1.789 0.132 5.313 1.00 0.00 H new ATOM 0 HB2 CYS A 16 3.826 0.042 3.032 1.00 0.00 H new ATOM 0 HB3 CYS A 16 3.636 -1.263 4.186 1.00 0.00 H new ATOM 206 N ARG A 17 4.538 1.900 5.497 1.00 0.00 N ATOM 207 CA ARG A 17 5.559 2.507 6.368 1.00 0.00 C ATOM 208 C ARG A 17 5.882 3.940 5.919 1.00 0.00 C ATOM 209 O ARG A 17 5.606 4.297 4.775 1.00 0.00 O ATOM 210 CB ARG A 17 6.842 1.660 6.365 1.00 0.00 C ATOM 211 CG ARG A 17 7.489 1.536 4.974 1.00 0.00 C ATOM 212 CD ARG A 17 8.844 0.834 5.001 1.00 0.00 C ATOM 213 NE ARG A 17 8.736 -0.542 5.507 1.00 0.00 N ATOM 214 CZ ARG A 17 9.715 -1.340 5.880 1.00 0.00 C ATOM 215 NH1 ARG A 17 10.973 -1.058 5.728 1.00 0.00 N ATOM 216 NH2 ARG A 17 9.402 -2.477 6.414 1.00 0.00 N ATOM 0 H ARG A 17 4.483 2.384 4.601 1.00 0.00 H new ATOM 0 HA ARG A 17 5.157 2.541 7.381 1.00 0.00 H new ATOM 0 HB2 ARG A 17 7.562 2.102 7.054 1.00 0.00 H new ATOM 0 HB3 ARG A 17 6.611 0.663 6.740 1.00 0.00 H new ATOM 0 HG2 ARG A 17 6.816 0.987 4.315 1.00 0.00 H new ATOM 0 HG3 ARG A 17 7.611 2.532 4.547 1.00 0.00 H new ATOM 0 HD2 ARG A 17 9.266 0.820 3.996 1.00 0.00 H new ATOM 0 HD3 ARG A 17 9.534 1.399 5.628 1.00 0.00 H new ATOM 0 HE ARG A 17 7.793 -0.923 5.577 1.00 0.00 H new ATOM 0 HH11 ARG A 17 11.249 -0.175 5.298 1.00 0.00 H new ATOM 0 HH12 ARG A 17 11.685 -1.719 6.038 1.00 0.00 H new ATOM 0 HH21 ARG A 17 8.422 -2.731 6.535 1.00 0.00 H new ATOM 0 HH22 ARG A 17 10.136 -3.119 6.714 1.00 0.00 H new ATOM 230 N ALA A 18 6.549 4.704 6.778 1.00 0.00 N ATOM 231 CA ALA A 18 6.828 6.135 6.612 1.00 0.00 C ATOM 232 C ALA A 18 7.670 6.478 5.368 1.00 0.00 C ATOM 233 O ALA A 18 7.297 7.338 4.571 1.00 0.00 O ATOM 234 CB ALA A 18 7.529 6.600 7.894 1.00 0.00 C ATOM 0 H ALA A 18 6.928 4.331 7.648 1.00 0.00 H new ATOM 0 HA ALA A 18 5.885 6.656 6.448 1.00 0.00 H new ATOM 0 HB1 ALA A 18 7.758 7.663 7.818 1.00 0.00 H new ATOM 0 HB2 ALA A 18 6.874 6.430 8.749 1.00 0.00 H new ATOM 0 HB3 ALA A 18 8.454 6.038 8.027 1.00 0.00 H new ATOM 240 N GLN A 19 8.784 5.769 5.161 1.00 0.00 N ATOM 241 CA GLN A 19 9.651 5.904 3.976 1.00 0.00 C ATOM 242 C GLN A 19 9.120 5.157 2.731 1.00 0.00 C ATOM 243 O GLN A 19 9.732 5.173 1.664 1.00 0.00 O ATOM 244 CB GLN A 19 11.099 5.538 4.320 1.00 0.00 C ATOM 245 CG GLN A 19 11.290 4.084 4.768 1.00 0.00 C ATOM 246 CD GLN A 19 11.051 3.881 6.261 1.00 0.00 C ATOM 247 OE1 GLN A 19 9.946 3.592 6.705 1.00 0.00 O ATOM 248 NE2 GLN A 19 12.050 4.062 7.094 1.00 0.00 N ATOM 0 H GLN A 19 9.119 5.070 5.823 1.00 0.00 H new ATOM 0 HA GLN A 19 9.634 6.955 3.688 1.00 0.00 H new ATOM 0 HB2 GLN A 19 11.726 5.723 3.448 1.00 0.00 H new ATOM 0 HB3 GLN A 19 11.451 6.200 5.112 1.00 0.00 H new ATOM 0 HG2 GLN A 19 10.608 3.445 4.207 1.00 0.00 H new ATOM 0 HG3 GLN A 19 12.302 3.764 4.522 1.00 0.00 H new ATOM 0 HE21 GLN A 19 12.975 4.303 6.737 1.00 0.00 H new ATOM 0 HE22 GLN A 19 11.901 3.962 8.098 1.00 0.00 H new ATOM 257 N GLY A 20 7.966 4.504 2.872 1.00 0.00 N ATOM 258 CA GLY A 20 7.287 3.711 1.855 1.00 0.00 C ATOM 259 C GLY A 20 7.917 2.351 1.544 1.00 0.00 C ATOM 260 O GLY A 20 9.134 2.162 1.566 1.00 0.00 O ATOM 0 H GLY A 20 7.452 4.517 3.753 1.00 0.00 H new ATOM 0 HA2 GLY A 20 6.257 3.549 2.174 1.00 0.00 H new ATOM 0 HA3 GLY A 20 7.248 4.292 0.934 1.00 0.00 H new ATOM 264 N CYS A 21 7.056 1.379 1.242 1.00 0.00 N ATOM 265 CA CYS A 21 7.463 0.082 0.709 1.00 0.00 C ATOM 266 C CYS A 21 7.850 0.163 -0.774 1.00 0.00 C ATOM 267 O CYS A 21 7.527 1.123 -1.476 1.00 0.00 O ATOM 268 CB CYS A 21 6.361 -0.955 0.959 1.00 0.00 C ATOM 269 SG CYS A 21 6.368 -1.668 2.624 1.00 0.00 S ATOM 0 H CYS A 21 6.047 1.472 1.362 1.00 0.00 H new ATOM 0 HA CYS A 21 8.361 -0.237 1.237 1.00 0.00 H new ATOM 0 HB2 CYS A 21 5.392 -0.488 0.781 1.00 0.00 H new ATOM 0 HB3 CYS A 21 6.465 -1.760 0.232 1.00 0.00 H new ATOM 274 N LYS A 22 8.548 -0.875 -1.246 1.00 0.00 N ATOM 275 CA LYS A 22 9.119 -0.954 -2.597 1.00 0.00 C ATOM 276 C LYS A 22 8.019 -0.988 -3.666 1.00 0.00 C ATOM 277 O LYS A 22 8.082 -0.207 -4.614 1.00 0.00 O ATOM 278 CB LYS A 22 10.040 -2.187 -2.685 1.00 0.00 C ATOM 279 CG LYS A 22 11.406 -2.086 -1.971 1.00 0.00 C ATOM 280 CD LYS A 22 11.339 -1.846 -0.451 1.00 0.00 C ATOM 281 CE LYS A 22 12.707 -2.035 0.225 1.00 0.00 C ATOM 282 NZ LYS A 22 12.959 -3.438 0.625 1.00 0.00 N ATOM 0 H LYS A 22 8.737 -1.706 -0.685 1.00 0.00 H new ATOM 0 HA LYS A 22 9.711 -0.059 -2.790 1.00 0.00 H new ATOM 0 HB2 LYS A 22 9.504 -3.042 -2.274 1.00 0.00 H new ATOM 0 HB3 LYS A 22 10.222 -2.401 -3.738 1.00 0.00 H new ATOM 0 HG2 LYS A 22 11.961 -3.006 -2.153 1.00 0.00 H new ATOM 0 HG3 LYS A 22 11.976 -1.275 -2.425 1.00 0.00 H new ATOM 0 HD2 LYS A 22 10.977 -0.836 -0.259 1.00 0.00 H new ATOM 0 HD3 LYS A 22 10.618 -2.533 -0.007 1.00 0.00 H new ATOM 0 HE2 LYS A 22 13.492 -1.710 -0.457 1.00 0.00 H new ATOM 0 HE3 LYS A 22 12.764 -1.395 1.105 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 13.893 -3.735 0.278 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 12.935 -3.513 1.662 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 12.226 -4.053 0.216 1.00 0.00 H new ATOM 296 N ASN A 23 6.992 -1.823 -3.481 1.00 0.00 N ATOM 297 CA ASN A 23 5.763 -1.851 -4.289 1.00 0.00 C ATOM 298 C ASN A 23 4.564 -2.357 -3.441 1.00 0.00 C ATOM 299 O ASN A 23 4.738 -2.717 -2.274 1.00 0.00 O ATOM 300 CB ASN A 23 6.030 -2.726 -5.537 1.00 0.00 C ATOM 301 CG ASN A 23 4.989 -2.586 -6.637 1.00 0.00 C ATOM 302 OD1 ASN A 23 4.105 -1.742 -6.609 1.00 0.00 O ATOM 303 ND2 ASN A 23 5.044 -3.427 -7.631 1.00 0.00 N ATOM 0 H ASN A 23 6.991 -2.523 -2.740 1.00 0.00 H new ATOM 0 HA ASN A 23 5.492 -0.849 -4.621 1.00 0.00 H new ATOM 0 HB2 ASN A 23 7.008 -2.468 -5.944 1.00 0.00 H new ATOM 0 HB3 ASN A 23 6.078 -3.771 -5.230 1.00 0.00 H new ATOM 0 HD21 ASN A 23 4.352 -3.378 -8.379 1.00 0.00 H new ATOM 0 HD22 ASN A 23 5.779 -4.134 -7.661 1.00 0.00 H new ATOM 310 N GLY A 24 3.362 -2.417 -4.015 1.00 0.00 N ATOM 311 CA GLY A 24 2.166 -3.035 -3.440 1.00 0.00 C ATOM 312 C GLY A 24 1.083 -3.319 -4.492 1.00 0.00 C ATOM 313 O GLY A 24 1.211 -2.916 -5.652 1.00 0.00 O ATOM 0 H GLY A 24 3.187 -2.017 -4.937 1.00 0.00 H new ATOM 0 HA2 GLY A 24 2.444 -3.968 -2.949 1.00 0.00 H new ATOM 0 HA3 GLY A 24 1.757 -2.380 -2.671 1.00 0.00 H new ATOM 317 N LYS A 25 0.018 -4.025 -4.092 1.00 0.00 N ATOM 318 CA LYS A 25 -1.152 -4.347 -4.931 1.00 0.00 C ATOM 319 C LYS A 25 -2.455 -4.241 -4.144 1.00 0.00 C ATOM 320 O LYS A 25 -2.670 -4.975 -3.174 1.00 0.00 O ATOM 321 CB LYS A 25 -0.966 -5.750 -5.523 1.00 0.00 C ATOM 322 CG LYS A 25 -2.079 -6.252 -6.455 1.00 0.00 C ATOM 323 CD LYS A 25 -2.220 -5.440 -7.752 1.00 0.00 C ATOM 324 CE LYS A 25 -2.945 -6.304 -8.792 1.00 0.00 C ATOM 325 NZ LYS A 25 -3.504 -5.522 -9.918 1.00 0.00 N ATOM 0 H LYS A 25 -0.059 -4.401 -3.147 1.00 0.00 H new ATOM 0 HA LYS A 25 -1.222 -3.621 -5.741 1.00 0.00 H new ATOM 0 HB2 LYS A 25 -0.026 -5.766 -6.074 1.00 0.00 H new ATOM 0 HB3 LYS A 25 -0.865 -6.457 -4.700 1.00 0.00 H new ATOM 0 HG2 LYS A 25 -1.884 -7.294 -6.710 1.00 0.00 H new ATOM 0 HG3 LYS A 25 -3.027 -6.228 -5.918 1.00 0.00 H new ATOM 0 HD2 LYS A 25 -2.779 -4.523 -7.566 1.00 0.00 H new ATOM 0 HD3 LYS A 25 -1.238 -5.145 -8.123 1.00 0.00 H new ATOM 0 HE2 LYS A 25 -2.250 -7.047 -9.184 1.00 0.00 H new ATOM 0 HE3 LYS A 25 -3.752 -6.849 -8.302 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 -3.980 -6.164 -10.584 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 -4.190 -4.830 -9.554 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 -2.735 -5.022 -10.409 1.00 0.00 H new ATOM 339 N CYS A 26 -3.336 -3.358 -4.604 1.00 0.00 N ATOM 340 CA CYS A 26 -4.654 -3.074 -4.043 1.00 0.00 C ATOM 341 C CYS A 26 -5.752 -3.643 -4.953 1.00 0.00 C ATOM 342 O CYS A 26 -5.782 -3.335 -6.147 1.00 0.00 O ATOM 343 CB CYS A 26 -4.760 -1.553 -3.823 1.00 0.00 C ATOM 344 SG CYS A 26 -6.413 -0.864 -3.518 1.00 0.00 S ATOM 0 H CYS A 26 -3.138 -2.788 -5.426 1.00 0.00 H new ATOM 0 HA CYS A 26 -4.791 -3.562 -3.078 1.00 0.00 H new ATOM 0 HB2 CYS A 26 -4.125 -1.290 -2.977 1.00 0.00 H new ATOM 0 HB3 CYS A 26 -4.345 -1.056 -4.700 1.00 0.00 H new ATOM 349 N MET A 27 -6.642 -4.476 -4.401 1.00 0.00 N ATOM 350 CA MET A 27 -7.710 -5.144 -5.165 1.00 0.00 C ATOM 351 C MET A 27 -9.067 -4.493 -4.893 1.00 0.00 C ATOM 352 O MET A 27 -9.665 -3.914 -5.803 1.00 0.00 O ATOM 353 CB MET A 27 -7.744 -6.661 -4.894 1.00 0.00 C ATOM 354 CG MET A 27 -6.422 -7.365 -5.219 1.00 0.00 C ATOM 355 SD MET A 27 -5.987 -7.397 -6.980 1.00 0.00 S ATOM 356 CE MET A 27 -7.077 -8.735 -7.537 1.00 0.00 C ATOM 0 H MET A 27 -6.644 -4.709 -3.408 1.00 0.00 H new ATOM 0 HA MET A 27 -7.486 -5.016 -6.224 1.00 0.00 H new ATOM 0 HB2 MET A 27 -7.990 -6.830 -3.846 1.00 0.00 H new ATOM 0 HB3 MET A 27 -8.542 -7.111 -5.485 1.00 0.00 H new ATOM 0 HG2 MET A 27 -5.620 -6.871 -4.670 1.00 0.00 H new ATOM 0 HG3 MET A 27 -6.474 -8.391 -4.854 1.00 0.00 H new ATOM 0 HE1 MET A 27 -6.941 -8.893 -8.607 1.00 0.00 H new ATOM 0 HE2 MET A 27 -6.832 -9.651 -7.000 1.00 0.00 H new ATOM 0 HE3 MET A 27 -8.114 -8.465 -7.339 1.00 0.00 H new ATOM 366 N ASN A 28 -9.528 -4.530 -3.637 1.00 0.00 N ATOM 367 CA ASN A 28 -10.775 -3.897 -3.207 1.00 0.00 C ATOM 368 C ASN A 28 -10.653 -3.407 -1.753 1.00 0.00 C ATOM 369 O ASN A 28 -10.515 -4.224 -0.835 1.00 0.00 O ATOM 370 CB ASN A 28 -11.934 -4.890 -3.379 1.00 0.00 C ATOM 371 CG ASN A 28 -13.293 -4.255 -3.143 1.00 0.00 C ATOM 372 OD1 ASN A 28 -13.411 -3.073 -2.849 1.00 0.00 O ATOM 373 ND2 ASN A 28 -14.342 -5.035 -3.240 1.00 0.00 N ATOM 0 H ASN A 28 -9.036 -5.008 -2.882 1.00 0.00 H new ATOM 0 HA ASN A 28 -10.978 -3.023 -3.826 1.00 0.00 H new ATOM 0 HB2 ASN A 28 -11.903 -5.307 -4.386 1.00 0.00 H new ATOM 0 HB3 ASN A 28 -11.801 -5.720 -2.686 1.00 0.00 H new ATOM 0 HD21 ASN A 28 -15.275 -4.659 -3.069 1.00 0.00 H new ATOM 0 HD22 ASN A 28 -14.226 -6.018 -3.486 1.00 0.00 H new ATOM 380 N ARG A 29 -10.675 -2.076 -1.568 1.00 0.00 N ATOM 381 CA ARG A 29 -10.374 -1.282 -0.350 1.00 0.00 C ATOM 382 C ARG A 29 -9.104 -1.606 0.428 1.00 0.00 C ATOM 383 O ARG A 29 -8.823 -0.898 1.386 1.00 0.00 O ATOM 384 CB ARG A 29 -11.513 -1.324 0.674 1.00 0.00 C ATOM 385 CG ARG A 29 -12.920 -1.305 0.119 1.00 0.00 C ATOM 386 CD ARG A 29 -13.277 -0.100 -0.760 1.00 0.00 C ATOM 387 NE ARG A 29 -14.736 0.092 -0.810 1.00 0.00 N ATOM 388 CZ ARG A 29 -15.606 -0.331 -1.705 1.00 0.00 C ATOM 389 NH1 ARG A 29 -15.283 -1.052 -2.733 1.00 0.00 N ATOM 390 NH2 ARG A 29 -16.860 -0.046 -1.542 1.00 0.00 N ATOM 0 H ARG A 29 -10.929 -1.462 -2.342 1.00 0.00 H new ATOM 0 HA ARG A 29 -10.231 -0.301 -0.804 1.00 0.00 H new ATOM 0 HB2 ARG A 29 -11.396 -2.224 1.277 1.00 0.00 H new ATOM 0 HB3 ARG A 29 -11.400 -0.473 1.346 1.00 0.00 H new ATOM 0 HG2 ARG A 29 -13.072 -2.213 -0.464 1.00 0.00 H new ATOM 0 HG3 ARG A 29 -13.620 -1.341 0.954 1.00 0.00 H new ATOM 0 HD2 ARG A 29 -12.800 0.798 -0.367 1.00 0.00 H new ATOM 0 HD3 ARG A 29 -12.890 -0.251 -1.768 1.00 0.00 H new ATOM 0 HE ARG A 29 -15.131 0.631 -0.039 1.00 0.00 H new ATOM 0 HH11 ARG A 29 -14.310 -1.321 -2.882 1.00 0.00 H new ATOM 0 HH12 ARG A 29 -16.001 -1.350 -3.393 1.00 0.00 H new ATOM 0 HH21 ARG A 29 -17.158 0.497 -0.732 1.00 0.00 H new ATOM 0 HH22 ARG A 29 -17.548 -0.365 -2.224 1.00 0.00 H new ATOM 404 N LYS A 30 -8.346 -2.641 0.081 1.00 0.00 N ATOM 405 CA LYS A 30 -7.237 -3.189 0.875 1.00 0.00 C ATOM 406 C LYS A 30 -5.997 -3.397 0.006 1.00 0.00 C ATOM 407 O LYS A 30 -6.098 -3.313 -1.216 1.00 0.00 O ATOM 408 CB LYS A 30 -7.733 -4.485 1.554 1.00 0.00 C ATOM 409 CG LYS A 30 -8.871 -4.272 2.569 1.00 0.00 C ATOM 410 CD LYS A 30 -8.418 -3.402 3.749 1.00 0.00 C ATOM 411 CE LYS A 30 -9.545 -3.187 4.753 1.00 0.00 C ATOM 412 NZ LYS A 30 -9.076 -2.363 5.889 1.00 0.00 N ATOM 0 H LYS A 30 -8.488 -3.145 -0.794 1.00 0.00 H new ATOM 0 HA LYS A 30 -6.930 -2.489 1.652 1.00 0.00 H new ATOM 0 HB2 LYS A 30 -8.073 -5.178 0.784 1.00 0.00 H new ATOM 0 HB3 LYS A 30 -6.893 -4.960 2.061 1.00 0.00 H new ATOM 0 HG2 LYS A 30 -9.719 -3.800 2.072 1.00 0.00 H new ATOM 0 HG3 LYS A 30 -9.215 -5.238 2.939 1.00 0.00 H new ATOM 0 HD2 LYS A 30 -7.572 -3.875 4.247 1.00 0.00 H new ATOM 0 HD3 LYS A 30 -8.071 -2.437 3.378 1.00 0.00 H new ATOM 0 HE2 LYS A 30 -10.387 -2.697 4.264 1.00 0.00 H new ATOM 0 HE3 LYS A 30 -9.904 -4.149 5.118 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 -9.802 -2.352 6.633 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 -8.196 -2.765 6.270 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 -8.900 -1.391 5.563 1.00 0.00 H new ATOM 426 N CYS A 31 -4.821 -3.585 0.613 1.00 0.00 N ATOM 427 CA CYS A 31 -3.576 -3.770 -0.147 1.00 0.00 C ATOM 428 C CYS A 31 -2.559 -4.693 0.542 1.00 0.00 C ATOM 429 O CYS A 31 -2.418 -4.658 1.768 1.00 0.00 O ATOM 430 CB CYS A 31 -2.917 -2.410 -0.390 1.00 0.00 C ATOM 431 SG CYS A 31 -1.441 -2.458 -1.434 1.00 0.00 S ATOM 0 H CYS A 31 -4.703 -3.613 1.626 1.00 0.00 H new ATOM 0 HA CYS A 31 -3.861 -4.250 -1.083 1.00 0.00 H new ATOM 0 HB2 CYS A 31 -3.648 -1.745 -0.849 1.00 0.00 H new ATOM 0 HB3 CYS A 31 -2.650 -1.974 0.573 1.00 0.00 H new ATOM 436 N LYS A 32 -1.817 -5.458 -0.270 1.00 0.00 N ATOM 437 CA LYS A 32 -0.635 -6.245 0.120 1.00 0.00 C ATOM 438 C LYS A 32 0.633 -5.512 -0.337 1.00 0.00 C ATOM 439 O LYS A 32 0.702 -5.082 -1.488 1.00 0.00 O ATOM 440 CB LYS A 32 -0.774 -7.656 -0.479 1.00 0.00 C ATOM 441 CG LYS A 32 0.374 -8.597 -0.077 1.00 0.00 C ATOM 442 CD LYS A 32 0.168 -10.054 -0.525 1.00 0.00 C ATOM 443 CE LYS A 32 -1.063 -10.669 0.145 1.00 0.00 C ATOM 444 NZ LYS A 32 -1.070 -12.148 0.082 1.00 0.00 N ATOM 0 H LYS A 32 -2.033 -5.551 -1.263 1.00 0.00 H new ATOM 0 HA LYS A 32 -0.559 -6.353 1.202 1.00 0.00 H new ATOM 0 HB2 LYS A 32 -1.721 -8.089 -0.157 1.00 0.00 H new ATOM 0 HB3 LYS A 32 -0.811 -7.581 -1.566 1.00 0.00 H new ATOM 0 HG2 LYS A 32 1.304 -8.223 -0.505 1.00 0.00 H new ATOM 0 HG3 LYS A 32 0.489 -8.573 1.007 1.00 0.00 H new ATOM 0 HD2 LYS A 32 0.053 -10.092 -1.608 1.00 0.00 H new ATOM 0 HD3 LYS A 32 1.052 -10.642 -0.278 1.00 0.00 H new ATOM 0 HE2 LYS A 32 -1.099 -10.354 1.188 1.00 0.00 H new ATOM 0 HE3 LYS A 32 -1.963 -10.285 -0.335 1.00 0.00 H new ATOM 0 HZ1 LYS A 32 -1.925 -12.511 0.550 1.00 0.00 H new ATOM 0 HZ2 LYS A 32 -1.063 -12.453 -0.912 1.00 0.00 H new ATOM 0 HZ3 LYS A 32 -0.227 -12.520 0.564 1.00 0.00 H new ATOM 458 N CYS A 33 1.621 -5.354 0.544 1.00 0.00 N ATOM 459 CA CYS A 33 2.882 -4.653 0.250 1.00 0.00 C ATOM 460 C CYS A 33 4.017 -5.642 -0.093 1.00 0.00 C ATOM 461 O CYS A 33 4.184 -6.669 0.572 1.00 0.00 O ATOM 462 CB CYS A 33 3.216 -3.668 1.388 1.00 0.00 C ATOM 463 SG CYS A 33 2.757 -1.949 1.004 1.00 0.00 S ATOM 0 H CYS A 33 1.572 -5.713 1.498 1.00 0.00 H new ATOM 0 HA CYS A 33 2.762 -4.052 -0.651 1.00 0.00 H new ATOM 0 HB2 CYS A 33 2.699 -3.982 2.295 1.00 0.00 H new ATOM 0 HB3 CYS A 33 4.285 -3.714 1.598 1.00 0.00 H new ATOM 468 N TYR A 34 4.808 -5.328 -1.124 1.00 0.00 N ATOM 469 CA TYR A 34 5.786 -6.229 -1.752 1.00 0.00 C ATOM 470 C TYR A 34 7.236 -5.768 -1.607 1.00 0.00 C ATOM 471 O TYR A 34 7.518 -4.570 -1.484 1.00 0.00 O ATOM 472 CB TYR A 34 5.461 -6.386 -3.244 1.00 0.00 C ATOM 473 CG TYR A 34 4.106 -6.963 -3.596 1.00 0.00 C ATOM 474 CD1 TYR A 34 3.515 -7.967 -2.804 1.00 0.00 C ATOM 475 CD2 TYR A 34 3.479 -6.551 -4.790 1.00 0.00 C ATOM 476 CE1 TYR A 34 2.289 -8.530 -3.188 1.00 0.00 C ATOM 477 CE2 TYR A 34 2.262 -7.138 -5.186 1.00 0.00 C ATOM 478 CZ TYR A 34 1.648 -8.109 -4.366 1.00 0.00 C ATOM 479 OH TYR A 34 0.474 -8.695 -4.716 1.00 0.00 O ATOM 0 H TYR A 34 4.786 -4.407 -1.562 1.00 0.00 H new ATOM 0 HA TYR A 34 5.702 -7.180 -1.225 1.00 0.00 H new ATOM 0 HB2 TYR A 34 5.544 -5.406 -3.714 1.00 0.00 H new ATOM 0 HB3 TYR A 34 6.226 -7.020 -3.692 1.00 0.00 H new ATOM 0 HD1 TYR A 34 4.005 -8.303 -1.902 1.00 0.00 H new ATOM 0 HD2 TYR A 34 3.933 -5.785 -5.401 1.00 0.00 H new ATOM 0 HE1 TYR A 34 1.834 -9.293 -2.574 1.00 0.00 H new ATOM 0 HE2 TYR A 34 1.799 -6.845 -6.117 1.00 0.00 H new ATOM 0 HH TYR A 34 0.148 -8.301 -5.552 1.00 0.00 H new ATOM 489 N TYR A 35 8.144 -6.750 -1.668 1.00 0.00 N ATOM 490 CA TYR A 35 9.599 -6.611 -1.559 1.00 0.00 C ATOM 491 C TYR A 35 10.025 -5.776 -0.334 1.00 0.00 C ATOM 492 O TYR A 35 11.026 -5.061 -0.384 1.00 0.00 O ATOM 493 CB TYR A 35 10.166 -6.087 -2.892 1.00 0.00 C ATOM 494 CG TYR A 35 9.652 -6.766 -4.149 1.00 0.00 C ATOM 495 CD1 TYR A 35 10.074 -8.068 -4.476 1.00 0.00 C ATOM 496 CD2 TYR A 35 8.755 -6.084 -4.994 1.00 0.00 C ATOM 497 CE1 TYR A 35 9.582 -8.693 -5.638 1.00 0.00 C ATOM 498 CE2 TYR A 35 8.256 -6.711 -6.154 1.00 0.00 C ATOM 499 CZ TYR A 35 8.666 -8.023 -6.477 1.00 0.00 C ATOM 500 OH TYR A 35 8.202 -8.646 -7.595 1.00 0.00 O ATOM 0 H TYR A 35 7.864 -7.721 -1.803 1.00 0.00 H new ATOM 0 HA TYR A 35 10.034 -7.594 -1.377 1.00 0.00 H new ATOM 0 HB2 TYR A 35 9.946 -5.022 -2.963 1.00 0.00 H new ATOM 0 HB3 TYR A 35 11.251 -6.188 -2.867 1.00 0.00 H new ATOM 0 HD1 TYR A 35 10.774 -8.587 -3.837 1.00 0.00 H new ATOM 0 HD2 TYR A 35 8.448 -5.077 -4.752 1.00 0.00 H new ATOM 0 HE1 TYR A 35 9.908 -9.692 -5.889 1.00 0.00 H new ATOM 0 HE2 TYR A 35 7.561 -6.188 -6.795 1.00 0.00 H new ATOM 0 HH TYR A 35 7.579 -8.053 -8.065 1.00 0.00 H new ATOM 510 N CYS A 36 9.249 -5.828 0.758 1.00 0.00 N ATOM 511 CA CYS A 36 9.329 -4.915 1.906 1.00 0.00 C ATOM 512 C CYS A 36 9.166 -5.633 3.251 1.00 0.00 C ATOM 513 O CYS A 36 10.183 -5.770 3.974 1.00 0.00 O ATOM 514 CB CYS A 36 8.252 -3.845 1.673 1.00 0.00 C ATOM 515 SG CYS A 36 8.241 -2.461 2.833 1.00 0.00 S ATOM 516 OXT CYS A 36 8.038 -6.074 3.567 1.00 0.00 O ATOM 0 H CYS A 36 8.521 -6.534 0.870 1.00 0.00 H new ATOM 0 HA CYS A 36 10.319 -4.463 1.970 1.00 0.00 H new ATOM 0 HB2 CYS A 36 8.376 -3.447 0.666 1.00 0.00 H new ATOM 0 HB3 CYS A 36 7.276 -4.328 1.707 1.00 0.00 H new