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 Single : A 5 SER OG : rot 180:sc= 0 USER MOD Single : A 9 SER OG : rot 180:sc= 0 USER MOD Single : A 15 LYS NZ :NH3+ -176:sc= 2.23 (180deg=2.1) USER MOD Single : A 19 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 22 LYS NZ :NH3+ -123:sc= 0.0625 (180deg=-0.0874) USER MOD Single : A 23 ASN : amide:sc= 0.286 K(o=0.29,f=-3.4!) 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= -0.227 K(o=-0.23,f=-2.1!) USER MOD Single : A 30 LYS NZ :NH3+ -125:sc= 0.681 (180deg=0) 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 -3.753 -5.036 4.346 1.00 0.00 N ATOM 24 CA ALA A 3 -5.213 -5.036 4.566 1.00 0.00 C ATOM 25 C ALA A 3 -5.783 -3.746 5.206 1.00 0.00 C ATOM 26 O ALA A 3 -6.760 -3.731 5.954 1.00 0.00 O ATOM 27 CB ALA A 3 -5.579 -6.302 5.324 1.00 0.00 C ATOM 0 HA ALA A 3 -5.699 -5.036 3.590 1.00 0.00 H new ATOM 0 HB1 ALA A 3 -6.655 -6.324 5.498 1.00 0.00 H new ATOM 0 HB2 ALA A 3 -5.289 -7.174 4.738 1.00 0.00 H new ATOM 0 HB3 ALA A 3 -5.056 -6.317 6.280 1.00 0.00 H new ATOM 33 N ILE A 4 -5.135 -2.645 4.866 1.00 0.00 N ATOM 34 CA ILE A 4 -5.449 -1.259 5.183 1.00 0.00 C ATOM 35 C ILE A 4 -6.546 -0.742 4.256 1.00 0.00 C ATOM 36 O ILE A 4 -6.762 -1.304 3.182 1.00 0.00 O ATOM 37 CB ILE A 4 -4.163 -0.433 4.975 1.00 0.00 C ATOM 38 CG1 ILE A 4 -3.537 -0.779 3.601 1.00 0.00 C ATOM 39 CG2 ILE A 4 -3.160 -0.725 6.100 1.00 0.00 C ATOM 40 CD1 ILE A 4 -2.549 0.242 3.099 1.00 0.00 C ATOM 0 H ILE A 4 -4.287 -2.705 4.302 1.00 0.00 H new ATOM 0 HA ILE A 4 -5.803 -1.176 6.211 1.00 0.00 H new ATOM 0 HB ILE A 4 -4.413 0.628 4.997 1.00 0.00 H new ATOM 0 HG12 ILE A 4 -3.038 -1.746 3.674 1.00 0.00 H new ATOM 0 HG13 ILE A 4 -4.336 -0.887 2.867 1.00 0.00 H new ATOM 0 HG21 ILE A 4 -2.256 -0.137 5.943 1.00 0.00 H new ATOM 0 HG22 ILE A 4 -3.603 -0.461 7.060 1.00 0.00 H new ATOM 0 HG23 ILE A 4 -2.908 -1.785 6.097 1.00 0.00 H new ATOM 0 HD11 ILE A 4 -2.157 -0.075 2.132 1.00 0.00 H new ATOM 0 HD12 ILE A 4 -3.046 1.206 2.991 1.00 0.00 H new ATOM 0 HD13 ILE A 4 -1.728 0.335 3.810 1.00 0.00 H new ATOM 52 N SER A 5 -7.158 0.380 4.615 1.00 0.00 N ATOM 53 CA SER A 5 -8.070 1.109 3.733 1.00 0.00 C ATOM 54 C SER A 5 -7.321 1.638 2.506 1.00 0.00 C ATOM 55 O SER A 5 -6.458 2.520 2.606 1.00 0.00 O ATOM 56 CB SER A 5 -8.749 2.264 4.473 1.00 0.00 C ATOM 57 OG SER A 5 -9.546 1.762 5.532 1.00 0.00 O ATOM 0 H SER A 5 -7.037 0.814 5.530 1.00 0.00 H new ATOM 0 HA SER A 5 -8.842 0.414 3.404 1.00 0.00 H new ATOM 0 HB2 SER A 5 -7.996 2.947 4.866 1.00 0.00 H new ATOM 0 HB3 SER A 5 -9.368 2.836 3.781 1.00 0.00 H new ATOM 0 HG SER A 5 -9.975 2.508 6.001 1.00 0.00 H new ATOM 63 N CYS A 6 -7.645 1.109 1.327 1.00 0.00 N ATOM 64 CA CYS A 6 -7.107 1.591 0.054 1.00 0.00 C ATOM 65 C CYS A 6 -7.508 3.049 -0.260 1.00 0.00 C ATOM 66 O CYS A 6 -6.701 3.806 -0.804 1.00 0.00 O ATOM 67 CB CYS A 6 -7.560 0.631 -1.043 1.00 0.00 C ATOM 68 SG CYS A 6 -7.114 1.121 -2.726 1.00 0.00 S ATOM 0 H CYS A 6 -8.293 0.328 1.227 1.00 0.00 H new ATOM 0 HA CYS A 6 -6.019 1.608 0.115 1.00 0.00 H new ATOM 0 HB2 CYS A 6 -7.134 -0.352 -0.843 1.00 0.00 H new ATOM 0 HB3 CYS A 6 -8.643 0.526 -0.987 1.00 0.00 H new ATOM 73 N VAL A 7 -8.712 3.483 0.137 1.00 0.00 N ATOM 74 CA VAL A 7 -9.204 4.856 -0.113 1.00 0.00 C ATOM 75 C VAL A 7 -8.375 5.926 0.598 1.00 0.00 C ATOM 76 O VAL A 7 -8.180 7.000 0.031 1.00 0.00 O ATOM 77 CB VAL A 7 -10.674 4.982 0.313 1.00 0.00 C ATOM 78 CG1 VAL A 7 -11.228 6.412 0.227 1.00 0.00 C ATOM 79 CG2 VAL A 7 -11.547 4.132 -0.624 1.00 0.00 C ATOM 0 H VAL A 7 -9.377 2.896 0.641 1.00 0.00 H new ATOM 0 HA VAL A 7 -9.107 5.028 -1.185 1.00 0.00 H new ATOM 0 HB VAL A 7 -10.706 4.656 1.353 1.00 0.00 H new ATOM 0 HG11 VAL A 7 -12.271 6.418 0.544 1.00 0.00 H new ATOM 0 HG12 VAL A 7 -10.647 7.067 0.877 1.00 0.00 H new ATOM 0 HG13 VAL A 7 -11.159 6.768 -0.801 1.00 0.00 H new ATOM 0 HG21 VAL A 7 -12.592 4.218 -0.326 1.00 0.00 H new ATOM 0 HG22 VAL A 7 -11.432 4.485 -1.649 1.00 0.00 H new ATOM 0 HG23 VAL A 7 -11.237 3.089 -0.563 1.00 0.00 H new ATOM 89 N GLY A 8 -7.892 5.610 1.808 1.00 0.00 N ATOM 90 CA GLY A 8 -7.081 6.436 2.711 1.00 0.00 C ATOM 91 C GLY A 8 -6.593 7.759 2.139 1.00 0.00 C ATOM 92 O GLY A 8 -7.242 8.798 2.286 1.00 0.00 O ATOM 0 H GLY A 8 -8.075 4.692 2.213 1.00 0.00 H new ATOM 0 HA2 GLY A 8 -7.666 6.643 3.607 1.00 0.00 H new ATOM 0 HA3 GLY A 8 -6.213 5.855 3.024 1.00 0.00 H new ATOM 96 N SER A 9 -5.434 7.702 1.484 1.00 0.00 N ATOM 97 CA SER A 9 -4.925 8.796 0.647 1.00 0.00 C ATOM 98 C SER A 9 -4.116 8.184 -0.505 1.00 0.00 C ATOM 99 O SER A 9 -4.629 8.135 -1.634 1.00 0.00 O ATOM 100 CB SER A 9 -4.196 9.824 1.517 1.00 0.00 C ATOM 101 OG SER A 9 -3.523 10.788 0.733 1.00 0.00 O ATOM 0 H SER A 9 -4.815 6.892 1.517 1.00 0.00 H new ATOM 0 HA SER A 9 -5.723 9.370 0.176 1.00 0.00 H new ATOM 0 HB2 SER A 9 -4.913 10.322 2.170 1.00 0.00 H new ATOM 0 HB3 SER A 9 -3.480 9.314 2.161 1.00 0.00 H new ATOM 0 HG SER A 9 -3.070 11.429 1.320 1.00 0.00 H new ATOM 107 N PRO A 10 -2.938 7.577 -0.256 1.00 0.00 N ATOM 108 CA PRO A 10 -2.293 6.723 -1.245 1.00 0.00 C ATOM 109 C PRO A 10 -3.093 5.411 -1.338 1.00 0.00 C ATOM 110 O PRO A 10 -3.871 5.092 -0.435 1.00 0.00 O ATOM 111 CB PRO A 10 -0.896 6.479 -0.698 1.00 0.00 C ATOM 112 CG PRO A 10 -1.155 6.409 0.803 1.00 0.00 C ATOM 113 CD PRO A 10 -2.238 7.459 1.020 1.00 0.00 C ATOM 0 HA PRO A 10 -2.249 7.158 -2.243 1.00 0.00 H new ATOM 0 HB2 PRO A 10 -0.463 5.555 -1.081 1.00 0.00 H new ATOM 0 HB3 PRO A 10 -0.209 7.285 -0.957 1.00 0.00 H new ATOM 0 HG2 PRO A 10 -1.489 5.417 1.108 1.00 0.00 H new ATOM 0 HG3 PRO A 10 -0.256 6.633 1.377 1.00 0.00 H new ATOM 0 HD2 PRO A 10 -2.921 7.158 1.814 1.00 0.00 H new ATOM 0 HD3 PRO A 10 -1.804 8.413 1.318 1.00 0.00 H new ATOM 121 N GLU A 11 -2.868 4.599 -2.365 1.00 0.00 N ATOM 122 CA GLU A 11 -3.512 3.283 -2.484 1.00 0.00 C ATOM 123 C GLU A 11 -2.918 2.260 -1.506 1.00 0.00 C ATOM 124 O GLU A 11 -3.584 1.848 -0.552 1.00 0.00 O ATOM 125 CB GLU A 11 -3.452 2.776 -3.938 1.00 0.00 C ATOM 126 CG GLU A 11 -4.402 3.583 -4.849 1.00 0.00 C ATOM 127 CD GLU A 11 -4.294 3.164 -6.323 1.00 0.00 C ATOM 128 OE1 GLU A 11 -4.110 1.961 -6.623 1.00 0.00 O ATOM 129 OE2 GLU A 11 -4.414 4.043 -7.213 1.00 0.00 O ATOM 0 H GLU A 11 -2.240 4.826 -3.136 1.00 0.00 H new ATOM 0 HA GLU A 11 -4.560 3.405 -2.211 1.00 0.00 H new ATOM 0 HB2 GLU A 11 -2.431 2.855 -4.312 1.00 0.00 H new ATOM 0 HB3 GLU A 11 -3.723 1.721 -3.970 1.00 0.00 H new ATOM 0 HG2 GLU A 11 -5.429 3.448 -4.510 1.00 0.00 H new ATOM 0 HG3 GLU A 11 -4.174 4.645 -4.758 1.00 0.00 H new ATOM 136 N CYS A 12 -1.654 1.864 -1.698 1.00 0.00 N ATOM 137 CA CYS A 12 -1.093 0.701 -0.998 1.00 0.00 C ATOM 138 C CYS A 12 0.374 0.833 -0.537 1.00 0.00 C ATOM 139 O CYS A 12 0.580 0.972 0.672 1.00 0.00 O ATOM 140 CB CYS A 12 -1.404 -0.544 -1.854 1.00 0.00 C ATOM 141 SG CYS A 12 -0.774 -2.144 -1.280 1.00 0.00 S ATOM 0 H CYS A 12 -1.002 2.329 -2.330 1.00 0.00 H new ATOM 0 HA CYS A 12 -1.579 0.608 -0.027 1.00 0.00 H new ATOM 0 HB2 CYS A 12 -2.487 -0.624 -1.947 1.00 0.00 H new ATOM 0 HB3 CYS A 12 -1.010 -0.369 -2.855 1.00 0.00 H new ATOM 146 N PRO A 13 1.397 0.847 -1.416 1.00 0.00 N ATOM 147 CA PRO A 13 2.798 0.722 -1.006 1.00 0.00 C ATOM 148 C PRO A 13 3.316 1.710 0.060 1.00 0.00 C ATOM 149 O PRO A 13 3.913 1.239 1.033 1.00 0.00 O ATOM 150 CB PRO A 13 3.632 0.744 -2.292 1.00 0.00 C ATOM 151 CG PRO A 13 2.694 1.222 -3.397 1.00 0.00 C ATOM 152 CD PRO A 13 1.304 0.887 -2.865 1.00 0.00 C ATOM 0 HA PRO A 13 2.895 -0.218 -0.463 1.00 0.00 H new ATOM 0 HB2 PRO A 13 4.487 1.412 -2.191 1.00 0.00 H new ATOM 0 HB3 PRO A 13 4.027 -0.247 -2.517 1.00 0.00 H new ATOM 0 HG2 PRO A 13 2.805 2.291 -3.581 1.00 0.00 H new ATOM 0 HG3 PRO A 13 2.895 0.713 -4.340 1.00 0.00 H new ATOM 0 HD2 PRO A 13 0.579 1.636 -3.183 1.00 0.00 H new ATOM 0 HD3 PRO A 13 0.963 -0.072 -3.255 1.00 0.00 H new ATOM 160 N PRO A 14 3.065 3.032 -0.009 1.00 0.00 N ATOM 161 CA PRO A 14 3.584 3.980 0.979 1.00 0.00 C ATOM 162 C PRO A 14 2.785 3.985 2.298 1.00 0.00 C ATOM 163 O PRO A 14 3.212 4.587 3.288 1.00 0.00 O ATOM 164 CB PRO A 14 3.540 5.337 0.278 1.00 0.00 C ATOM 165 CG PRO A 14 2.282 5.204 -0.563 1.00 0.00 C ATOM 166 CD PRO A 14 2.345 3.755 -1.047 1.00 0.00 C ATOM 0 HA PRO A 14 4.592 3.707 1.290 1.00 0.00 H new ATOM 0 HB2 PRO A 14 3.474 6.163 0.987 1.00 0.00 H new ATOM 0 HB3 PRO A 14 4.425 5.512 -0.333 1.00 0.00 H new ATOM 0 HG2 PRO A 14 1.383 5.395 0.022 1.00 0.00 H new ATOM 0 HG3 PRO A 14 2.276 5.908 -1.395 1.00 0.00 H new ATOM 0 HD2 PRO A 14 1.345 3.345 -1.190 1.00 0.00 H new ATOM 0 HD3 PRO A 14 2.860 3.683 -2.005 1.00 0.00 H new ATOM 174 N LYS A 15 1.637 3.296 2.321 1.00 0.00 N ATOM 175 CA LYS A 15 0.822 3.052 3.519 1.00 0.00 C ATOM 176 C LYS A 15 1.120 1.674 4.146 1.00 0.00 C ATOM 177 O LYS A 15 0.704 1.423 5.274 1.00 0.00 O ATOM 178 CB LYS A 15 -0.665 3.262 3.164 1.00 0.00 C ATOM 179 CG LYS A 15 -1.512 3.738 4.362 1.00 0.00 C ATOM 180 CD LYS A 15 -3.040 3.751 4.172 1.00 0.00 C ATOM 181 CE LYS A 15 -3.522 4.442 2.888 1.00 0.00 C ATOM 182 NZ LYS A 15 -3.914 3.503 1.805 1.00 0.00 N ATOM 0 H LYS A 15 1.237 2.880 1.480 1.00 0.00 H new ATOM 0 HA LYS A 15 1.084 3.770 4.296 1.00 0.00 H new ATOM 0 HB2 LYS A 15 -0.740 3.994 2.360 1.00 0.00 H new ATOM 0 HB3 LYS A 15 -1.077 2.327 2.784 1.00 0.00 H new ATOM 0 HG2 LYS A 15 -1.281 3.100 5.215 1.00 0.00 H new ATOM 0 HG3 LYS A 15 -1.194 4.747 4.623 1.00 0.00 H new ATOM 0 HD2 LYS A 15 -3.401 2.723 4.172 1.00 0.00 H new ATOM 0 HD3 LYS A 15 -3.495 4.249 5.029 1.00 0.00 H new ATOM 0 HE2 LYS A 15 -4.374 5.079 3.128 1.00 0.00 H new ATOM 0 HE3 LYS A 15 -2.730 5.094 2.520 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 -4.162 4.042 0.951 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 -3.120 2.866 1.593 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 -4.735 2.943 2.112 1.00 0.00 H new ATOM 196 N CYS A 16 1.863 0.792 3.458 1.00 0.00 N ATOM 197 CA CYS A 16 2.152 -0.573 3.919 1.00 0.00 C ATOM 198 C CYS A 16 3.286 -0.652 4.968 1.00 0.00 C ATOM 199 O CYS A 16 3.352 -1.618 5.731 1.00 0.00 O ATOM 200 CB CYS A 16 2.336 -1.502 2.707 1.00 0.00 C ATOM 201 SG CYS A 16 4.025 -1.934 2.212 1.00 0.00 S ATOM 0 H CYS A 16 2.284 1.011 2.555 1.00 0.00 H new ATOM 0 HA CYS A 16 1.288 -0.934 4.477 1.00 0.00 H new ATOM 0 HB2 CYS A 16 1.801 -2.429 2.913 1.00 0.00 H new ATOM 0 HB3 CYS A 16 1.847 -1.036 1.852 1.00 0.00 H new ATOM 206 N ARG A 17 4.171 0.354 5.027 1.00 0.00 N ATOM 207 CA ARG A 17 5.111 0.611 6.129 1.00 0.00 C ATOM 208 C ARG A 17 5.332 2.116 6.316 1.00 0.00 C ATOM 209 O ARG A 17 5.047 2.889 5.400 1.00 0.00 O ATOM 210 CB ARG A 17 6.404 -0.195 5.980 1.00 0.00 C ATOM 211 CG ARG A 17 7.241 0.081 4.729 1.00 0.00 C ATOM 212 CD ARG A 17 8.621 -0.570 4.894 1.00 0.00 C ATOM 213 NE ARG A 17 8.565 -2.033 5.076 1.00 0.00 N ATOM 214 CZ ARG A 17 8.893 -2.734 6.147 1.00 0.00 C ATOM 215 NH1 ARG A 17 9.245 -2.189 7.276 1.00 0.00 N ATOM 216 NH2 ARG A 17 8.900 -4.027 6.074 1.00 0.00 N ATOM 0 H ARG A 17 4.255 1.040 4.277 1.00 0.00 H new ATOM 0 HA ARG A 17 4.664 0.252 7.056 1.00 0.00 H new ATOM 0 HB2 ARG A 17 7.026 -0.007 6.855 1.00 0.00 H new ATOM 0 HB3 ARG A 17 6.149 -1.255 5.993 1.00 0.00 H new ATOM 0 HG2 ARG A 17 6.741 -0.317 3.846 1.00 0.00 H new ATOM 0 HG3 ARG A 17 7.348 1.155 4.577 1.00 0.00 H new ATOM 0 HD2 ARG A 17 9.227 -0.344 4.017 1.00 0.00 H new ATOM 0 HD3 ARG A 17 9.124 -0.124 5.752 1.00 0.00 H new ATOM 0 HE ARG A 17 8.232 -2.570 4.276 1.00 0.00 H new ATOM 0 HH11 ARG A 17 9.277 -1.173 7.364 1.00 0.00 H new ATOM 0 HH12 ARG A 17 9.489 -2.778 8.072 1.00 0.00 H new ATOM 0 HH21 ARG A 17 8.655 -4.490 5.199 1.00 0.00 H new ATOM 0 HH22 ARG A 17 9.151 -4.583 6.892 1.00 0.00 H new ATOM 230 N ALA A 18 5.847 2.508 7.482 1.00 0.00 N ATOM 231 CA ALA A 18 5.913 3.871 8.025 1.00 0.00 C ATOM 232 C ALA A 18 6.109 4.995 6.994 1.00 0.00 C ATOM 233 O ALA A 18 5.230 5.850 6.846 1.00 0.00 O ATOM 234 CB ALA A 18 7.013 3.898 9.095 1.00 0.00 C ATOM 0 H ALA A 18 6.261 1.831 8.123 1.00 0.00 H new ATOM 0 HA ALA A 18 4.932 4.091 8.446 1.00 0.00 H new ATOM 0 HB1 ALA A 18 7.085 4.900 9.517 1.00 0.00 H new ATOM 0 HB2 ALA A 18 6.769 3.188 9.885 1.00 0.00 H new ATOM 0 HB3 ALA A 18 7.967 3.625 8.643 1.00 0.00 H new ATOM 240 N GLN A 19 7.217 4.956 6.249 1.00 0.00 N ATOM 241 CA GLN A 19 7.548 5.937 5.199 1.00 0.00 C ATOM 242 C GLN A 19 7.570 5.341 3.779 1.00 0.00 C ATOM 243 O GLN A 19 8.139 5.940 2.865 1.00 0.00 O ATOM 244 CB GLN A 19 8.835 6.708 5.549 1.00 0.00 C ATOM 245 CG GLN A 19 10.123 5.871 5.458 1.00 0.00 C ATOM 246 CD GLN A 19 11.359 6.761 5.450 1.00 0.00 C ATOM 247 OE1 GLN A 19 11.698 7.376 4.448 1.00 0.00 O ATOM 248 NE2 GLN A 19 12.064 6.882 6.550 1.00 0.00 N ATOM 0 H GLN A 19 7.926 4.230 6.357 1.00 0.00 H new ATOM 0 HA GLN A 19 6.731 6.658 5.176 1.00 0.00 H new ATOM 0 HB2 GLN A 19 8.924 7.564 4.880 1.00 0.00 H new ATOM 0 HB3 GLN A 19 8.744 7.103 6.561 1.00 0.00 H new ATOM 0 HG2 GLN A 19 10.173 5.183 6.302 1.00 0.00 H new ATOM 0 HG3 GLN A 19 10.102 5.265 4.553 1.00 0.00 H new ATOM 0 HE21 GLN A 19 11.789 6.373 7.390 1.00 0.00 H new ATOM 0 HE22 GLN A 19 12.887 7.485 6.565 1.00 0.00 H new ATOM 257 N GLY A 20 6.976 4.161 3.587 1.00 0.00 N ATOM 258 CA GLY A 20 7.075 3.380 2.351 1.00 0.00 C ATOM 259 C GLY A 20 8.486 2.861 2.051 1.00 0.00 C ATOM 260 O GLY A 20 9.474 3.244 2.679 1.00 0.00 O ATOM 0 H GLY A 20 6.401 3.712 4.300 1.00 0.00 H new ATOM 0 HA2 GLY A 20 6.393 2.532 2.414 1.00 0.00 H new ATOM 0 HA3 GLY A 20 6.741 3.996 1.516 1.00 0.00 H new ATOM 264 N CYS A 21 8.579 1.937 1.100 1.00 0.00 N ATOM 265 CA CYS A 21 9.823 1.297 0.676 1.00 0.00 C ATOM 266 C CYS A 21 9.736 0.780 -0.768 1.00 0.00 C ATOM 267 O CYS A 21 10.367 1.368 -1.651 1.00 0.00 O ATOM 268 CB CYS A 21 10.124 0.219 1.702 1.00 0.00 C ATOM 269 SG CYS A 21 11.634 -0.716 1.448 1.00 0.00 S ATOM 0 H CYS A 21 7.765 1.601 0.585 1.00 0.00 H new ATOM 0 HA CYS A 21 10.650 2.007 0.646 1.00 0.00 H new ATOM 0 HB2 CYS A 21 10.171 0.686 2.686 1.00 0.00 H new ATOM 0 HB3 CYS A 21 9.287 -0.480 1.721 1.00 0.00 H new ATOM 274 N LYS A 22 8.944 -0.272 -1.027 1.00 0.00 N ATOM 275 CA LYS A 22 8.775 -0.918 -2.342 1.00 0.00 C ATOM 276 C LYS A 22 7.301 -1.221 -2.677 1.00 0.00 C ATOM 277 O LYS A 22 6.404 -0.879 -1.903 1.00 0.00 O ATOM 278 CB LYS A 22 9.650 -2.178 -2.378 1.00 0.00 C ATOM 279 CG LYS A 22 11.155 -1.879 -2.302 1.00 0.00 C ATOM 280 CD LYS A 22 11.933 -3.198 -2.344 1.00 0.00 C ATOM 281 CE LYS A 22 13.428 -3.036 -2.075 1.00 0.00 C ATOM 282 NZ LYS A 22 13.662 -2.615 -0.681 1.00 0.00 N ATOM 0 H LYS A 22 8.382 -0.714 -0.300 1.00 0.00 H new ATOM 0 HA LYS A 22 9.099 -0.226 -3.119 1.00 0.00 H new ATOM 0 HB2 LYS A 22 9.374 -2.827 -1.547 1.00 0.00 H new ATOM 0 HB3 LYS A 22 9.443 -2.729 -3.295 1.00 0.00 H new ATOM 0 HG2 LYS A 22 11.454 -1.240 -3.133 1.00 0.00 H new ATOM 0 HG3 LYS A 22 11.384 -1.337 -1.385 1.00 0.00 H new ATOM 0 HD2 LYS A 22 11.512 -3.882 -1.607 1.00 0.00 H new ATOM 0 HD3 LYS A 22 11.796 -3.660 -3.322 1.00 0.00 H new ATOM 0 HE2 LYS A 22 13.942 -3.978 -2.267 1.00 0.00 H new ATOM 0 HE3 LYS A 22 13.848 -2.298 -2.759 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 14.200 -1.725 -0.673 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 12.749 -2.473 -0.203 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 14.203 -3.350 -0.182 1.00 0.00 H new ATOM 296 N ASN A 23 7.060 -1.866 -3.823 1.00 0.00 N ATOM 297 CA ASN A 23 5.740 -2.018 -4.453 1.00 0.00 C ATOM 298 C ASN A 23 4.658 -2.723 -3.611 1.00 0.00 C ATOM 299 O ASN A 23 4.924 -3.527 -2.712 1.00 0.00 O ATOM 300 CB ASN A 23 5.893 -2.714 -5.827 1.00 0.00 C ATOM 301 CG ASN A 23 4.900 -2.260 -6.890 1.00 0.00 C ATOM 302 OD1 ASN A 23 3.995 -1.465 -6.658 1.00 0.00 O ATOM 303 ND2 ASN A 23 5.040 -2.733 -8.103 1.00 0.00 N ATOM 0 H ASN A 23 7.804 -2.313 -4.358 1.00 0.00 H new ATOM 0 HA ASN A 23 5.367 -1.000 -4.563 1.00 0.00 H new ATOM 0 HB2 ASN A 23 6.904 -2.539 -6.196 1.00 0.00 H new ATOM 0 HB3 ASN A 23 5.787 -3.790 -5.687 1.00 0.00 H new ATOM 0 HD21 ASN A 23 4.401 -2.440 -8.842 1.00 0.00 H new ATOM 0 HD22 ASN A 23 5.788 -3.395 -8.309 1.00 0.00 H new ATOM 310 N GLY A 24 3.413 -2.456 -3.994 1.00 0.00 N ATOM 311 CA GLY A 24 2.185 -3.039 -3.469 1.00 0.00 C ATOM 312 C GLY A 24 1.013 -2.746 -4.408 1.00 0.00 C ATOM 313 O GLY A 24 1.108 -1.862 -5.259 1.00 0.00 O ATOM 0 H GLY A 24 3.224 -1.778 -4.732 1.00 0.00 H new ATOM 0 HA2 GLY A 24 2.306 -4.116 -3.353 1.00 0.00 H new ATOM 0 HA3 GLY A 24 1.976 -2.634 -2.479 1.00 0.00 H new ATOM 317 N LYS A 25 -0.087 -3.485 -4.255 1.00 0.00 N ATOM 318 CA LYS A 25 -1.304 -3.350 -5.064 1.00 0.00 C ATOM 319 C LYS A 25 -2.571 -3.345 -4.214 1.00 0.00 C ATOM 320 O LYS A 25 -2.700 -4.116 -3.262 1.00 0.00 O ATOM 321 CB LYS A 25 -1.385 -4.496 -6.091 1.00 0.00 C ATOM 322 CG LYS A 25 -0.502 -4.294 -7.333 1.00 0.00 C ATOM 323 CD LYS A 25 -0.915 -3.058 -8.148 1.00 0.00 C ATOM 324 CE LYS A 25 -0.603 -3.234 -9.640 1.00 0.00 C ATOM 325 NZ LYS A 25 0.849 -3.293 -9.911 1.00 0.00 N ATOM 0 H LYS A 25 -0.160 -4.215 -3.546 1.00 0.00 H new ATOM 0 HA LYS A 25 -1.242 -2.389 -5.574 1.00 0.00 H new ATOM 0 HB2 LYS A 25 -1.098 -5.427 -5.603 1.00 0.00 H new ATOM 0 HB3 LYS A 25 -2.421 -4.610 -6.410 1.00 0.00 H new ATOM 0 HG2 LYS A 25 0.538 -4.191 -7.024 1.00 0.00 H new ATOM 0 HG3 LYS A 25 -0.561 -5.180 -7.966 1.00 0.00 H new ATOM 0 HD2 LYS A 25 -1.982 -2.876 -8.018 1.00 0.00 H new ATOM 0 HD3 LYS A 25 -0.393 -2.180 -7.768 1.00 0.00 H new ATOM 0 HE2 LYS A 25 -1.074 -4.148 -10.001 1.00 0.00 H new ATOM 0 HE3 LYS A 25 -1.041 -2.407 -10.200 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 1.007 -3.412 -10.932 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 1.298 -2.411 -9.592 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 1.265 -4.098 -9.400 1.00 0.00 H new ATOM 339 N CYS A 26 -3.509 -2.490 -4.603 1.00 0.00 N ATOM 340 CA CYS A 26 -4.887 -2.459 -4.128 1.00 0.00 C ATOM 341 C CYS A 26 -5.831 -3.065 -5.176 1.00 0.00 C ATOM 342 O CYS A 26 -5.609 -2.911 -6.385 1.00 0.00 O ATOM 343 CB CYS A 26 -5.266 -1.016 -3.766 1.00 0.00 C ATOM 344 SG CYS A 26 -7.040 -0.666 -3.670 1.00 0.00 S ATOM 0 H CYS A 26 -3.320 -1.763 -5.293 1.00 0.00 H new ATOM 0 HA CYS A 26 -4.984 -3.068 -3.229 1.00 0.00 H new ATOM 0 HB2 CYS A 26 -4.815 -0.772 -2.804 1.00 0.00 H new ATOM 0 HB3 CYS A 26 -4.823 -0.348 -4.505 1.00 0.00 H new ATOM 349 N MET A 27 -6.899 -3.727 -4.708 1.00 0.00 N ATOM 350 CA MET A 27 -7.932 -4.320 -5.573 1.00 0.00 C ATOM 351 C MET A 27 -9.218 -3.478 -5.561 1.00 0.00 C ATOM 352 O MET A 27 -9.682 -3.062 -6.623 1.00 0.00 O ATOM 353 CB MET A 27 -8.176 -5.806 -5.237 1.00 0.00 C ATOM 354 CG MET A 27 -6.896 -6.596 -4.922 1.00 0.00 C ATOM 355 SD MET A 27 -5.564 -6.467 -6.147 1.00 0.00 S ATOM 356 CE MET A 27 -4.200 -7.144 -5.167 1.00 0.00 C ATOM 0 H MET A 27 -7.072 -3.867 -3.713 1.00 0.00 H new ATOM 0 HA MET A 27 -7.563 -4.304 -6.598 1.00 0.00 H new ATOM 0 HB2 MET A 27 -8.848 -5.868 -4.381 1.00 0.00 H new ATOM 0 HB3 MET A 27 -8.684 -6.279 -6.077 1.00 0.00 H new ATOM 0 HG2 MET A 27 -6.512 -6.259 -3.959 1.00 0.00 H new ATOM 0 HG3 MET A 27 -7.160 -7.648 -4.810 1.00 0.00 H new ATOM 0 HE1 MET A 27 -3.288 -7.143 -5.764 1.00 0.00 H new ATOM 0 HE2 MET A 27 -4.052 -6.532 -4.277 1.00 0.00 H new ATOM 0 HE3 MET A 27 -4.438 -8.165 -4.869 1.00 0.00 H new ATOM 366 N ASN A 28 -9.754 -3.163 -4.376 1.00 0.00 N ATOM 367 CA ASN A 28 -10.863 -2.220 -4.164 1.00 0.00 C ATOM 368 C ASN A 28 -10.715 -1.466 -2.821 1.00 0.00 C ATOM 369 O ASN A 28 -10.453 -0.261 -2.832 1.00 0.00 O ATOM 370 CB ASN A 28 -12.197 -2.984 -4.324 1.00 0.00 C ATOM 371 CG ASN A 28 -13.460 -2.174 -4.064 1.00 0.00 C ATOM 372 OD1 ASN A 28 -13.452 -0.992 -3.750 1.00 0.00 O ATOM 373 ND2 ASN A 28 -14.611 -2.783 -4.197 1.00 0.00 N ATOM 0 H ASN A 28 -9.416 -3.572 -3.505 1.00 0.00 H new ATOM 0 HA ASN A 28 -10.847 -1.433 -4.918 1.00 0.00 H new ATOM 0 HB2 ASN A 28 -12.246 -3.383 -5.337 1.00 0.00 H new ATOM 0 HB3 ASN A 28 -12.189 -3.837 -3.645 1.00 0.00 H new ATOM 0 HD21 ASN A 28 -15.480 -2.272 -4.039 1.00 0.00 H new ATOM 0 HD22 ASN A 28 -14.639 -3.769 -4.458 1.00 0.00 H new ATOM 380 N ARG A 29 -10.843 -2.150 -1.674 1.00 0.00 N ATOM 381 CA ARG A 29 -10.724 -1.566 -0.320 1.00 0.00 C ATOM 382 C ARG A 29 -9.440 -1.931 0.417 1.00 0.00 C ATOM 383 O ARG A 29 -9.143 -1.297 1.423 1.00 0.00 O ATOM 384 CB ARG A 29 -11.884 -2.034 0.576 1.00 0.00 C ATOM 385 CG ARG A 29 -13.286 -1.758 0.048 1.00 0.00 C ATOM 386 CD ARG A 29 -13.674 -0.277 0.057 1.00 0.00 C ATOM 387 NE ARG A 29 -15.041 -0.083 -0.465 1.00 0.00 N ATOM 388 CZ ARG A 29 -15.604 1.067 -0.788 1.00 0.00 C ATOM 389 NH1 ARG A 29 -15.040 2.217 -0.570 1.00 0.00 N ATOM 390 NH2 ARG A 29 -16.778 1.059 -1.340 1.00 0.00 N ATOM 0 H ARG A 29 -11.037 -3.151 -1.657 1.00 0.00 H new ATOM 0 HA ARG A 29 -10.733 -0.490 -0.493 1.00 0.00 H new ATOM 0 HB2 ARG A 29 -11.782 -3.107 0.738 1.00 0.00 H new ATOM 0 HB3 ARG A 29 -11.782 -1.554 1.549 1.00 0.00 H new ATOM 0 HG2 ARG A 29 -13.360 -2.136 -0.972 1.00 0.00 H new ATOM 0 HG3 ARG A 29 -14.005 -2.315 0.648 1.00 0.00 H new ATOM 0 HD2 ARG A 29 -13.611 0.113 1.073 1.00 0.00 H new ATOM 0 HD3 ARG A 29 -12.967 0.291 -0.547 1.00 0.00 H new ATOM 0 HE ARG A 29 -15.608 -0.922 -0.589 1.00 0.00 H new ATOM 0 HH11 ARG A 29 -14.120 2.259 -0.131 1.00 0.00 H new ATOM 0 HH12 ARG A 29 -15.517 3.078 -0.838 1.00 0.00 H new ATOM 0 HH21 ARG A 29 -17.252 0.173 -1.518 1.00 0.00 H new ATOM 0 HH22 ARG A 29 -17.227 1.938 -1.596 1.00 0.00 H new ATOM 404 N LYS A 30 -8.711 -2.953 -0.033 1.00 0.00 N ATOM 405 CA LYS A 30 -7.595 -3.589 0.688 1.00 0.00 C ATOM 406 C LYS A 30 -6.309 -3.612 -0.150 1.00 0.00 C ATOM 407 O LYS A 30 -6.316 -3.217 -1.314 1.00 0.00 O ATOM 408 CB LYS A 30 -8.058 -4.985 1.159 1.00 0.00 C ATOM 409 CG LYS A 30 -9.262 -4.963 2.129 1.00 0.00 C ATOM 410 CD LYS A 30 -8.893 -4.397 3.507 1.00 0.00 C ATOM 411 CE LYS A 30 -10.113 -4.345 4.428 1.00 0.00 C ATOM 412 NZ LYS A 30 -9.736 -3.949 5.806 1.00 0.00 N ATOM 0 H LYS A 30 -8.884 -3.380 -0.943 1.00 0.00 H new ATOM 0 HA LYS A 30 -7.330 -3.002 1.568 1.00 0.00 H new ATOM 0 HB2 LYS A 30 -8.321 -5.581 0.285 1.00 0.00 H new ATOM 0 HB3 LYS A 30 -7.222 -5.486 1.647 1.00 0.00 H new ATOM 0 HG2 LYS A 30 -10.063 -4.364 1.696 1.00 0.00 H new ATOM 0 HG3 LYS A 30 -9.649 -5.975 2.247 1.00 0.00 H new ATOM 0 HD2 LYS A 30 -8.117 -5.014 3.961 1.00 0.00 H new ATOM 0 HD3 LYS A 30 -8.477 -3.396 3.393 1.00 0.00 H new ATOM 0 HE2 LYS A 30 -10.840 -3.637 4.031 1.00 0.00 H new ATOM 0 HE3 LYS A 30 -10.597 -5.321 4.448 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 -10.074 -4.667 6.478 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 -8.701 -3.871 5.874 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 -10.168 -3.031 6.034 1.00 0.00 H new ATOM 426 N CYS A 31 -5.192 -3.987 0.482 1.00 0.00 N ATOM 427 CA CYS A 31 -3.832 -3.874 -0.060 1.00 0.00 C ATOM 428 C CYS A 31 -2.948 -5.095 0.268 1.00 0.00 C ATOM 429 O CYS A 31 -3.012 -5.630 1.382 1.00 0.00 O ATOM 430 CB CYS A 31 -3.244 -2.575 0.514 1.00 0.00 C ATOM 431 SG CYS A 31 -1.443 -2.353 0.623 1.00 0.00 S ATOM 0 H CYS A 31 -5.210 -4.392 1.418 1.00 0.00 H new ATOM 0 HA CYS A 31 -3.865 -3.847 -1.149 1.00 0.00 H new ATOM 0 HB2 CYS A 31 -3.635 -1.752 -0.084 1.00 0.00 H new ATOM 0 HB3 CYS A 31 -3.645 -2.456 1.520 1.00 0.00 H new ATOM 436 N LYS A 32 -2.078 -5.457 -0.687 1.00 0.00 N ATOM 437 CA LYS A 32 -1.002 -6.458 -0.645 1.00 0.00 C ATOM 438 C LYS A 32 0.332 -5.756 -0.938 1.00 0.00 C ATOM 439 O LYS A 32 0.430 -5.055 -1.943 1.00 0.00 O ATOM 440 CB LYS A 32 -1.353 -7.510 -1.720 1.00 0.00 C ATOM 441 CG LYS A 32 -0.205 -8.356 -2.281 1.00 0.00 C ATOM 442 CD LYS A 32 0.399 -9.359 -1.294 1.00 0.00 C ATOM 443 CE LYS A 32 1.570 -10.009 -2.026 1.00 0.00 C ATOM 444 NZ LYS A 32 2.177 -11.124 -1.264 1.00 0.00 N ATOM 0 H LYS A 32 -2.115 -5.009 -1.603 1.00 0.00 H new ATOM 0 HA LYS A 32 -0.906 -6.943 0.326 1.00 0.00 H new ATOM 0 HB2 LYS A 32 -2.096 -8.187 -1.298 1.00 0.00 H new ATOM 0 HB3 LYS A 32 -1.829 -6.994 -2.553 1.00 0.00 H new ATOM 0 HG2 LYS A 32 -0.567 -8.900 -3.154 1.00 0.00 H new ATOM 0 HG3 LYS A 32 0.584 -7.688 -2.626 1.00 0.00 H new ATOM 0 HD2 LYS A 32 0.735 -8.860 -0.385 1.00 0.00 H new ATOM 0 HD3 LYS A 32 -0.337 -10.105 -0.994 1.00 0.00 H new ATOM 0 HE2 LYS A 32 1.228 -10.380 -2.992 1.00 0.00 H new ATOM 0 HE3 LYS A 32 2.331 -9.255 -2.225 1.00 0.00 H new ATOM 0 HZ1 LYS A 32 2.966 -11.527 -1.808 1.00 0.00 H new ATOM 0 HZ2 LYS A 32 2.531 -10.770 -0.352 1.00 0.00 H new ATOM 0 HZ3 LYS A 32 1.461 -11.859 -1.095 1.00 0.00 H new ATOM 458 N CYS A 33 1.358 -5.958 -0.114 1.00 0.00 N ATOM 459 CA CYS A 33 2.709 -5.410 -0.314 1.00 0.00 C ATOM 460 C CYS A 33 3.714 -6.528 -0.672 1.00 0.00 C ATOM 461 O CYS A 33 3.561 -7.665 -0.222 1.00 0.00 O ATOM 462 CB CYS A 33 3.098 -4.546 0.895 1.00 0.00 C ATOM 463 SG CYS A 33 3.746 -2.909 0.440 1.00 0.00 S ATOM 0 H CYS A 33 1.277 -6.520 0.733 1.00 0.00 H new ATOM 0 HA CYS A 33 2.727 -4.744 -1.177 1.00 0.00 H new ATOM 0 HB2 CYS A 33 2.225 -4.417 1.535 1.00 0.00 H new ATOM 0 HB3 CYS A 33 3.849 -5.075 1.482 1.00 0.00 H new ATOM 468 N TYR A 34 4.731 -6.234 -1.492 1.00 0.00 N ATOM 469 CA TYR A 34 5.554 -7.274 -2.138 1.00 0.00 C ATOM 470 C TYR A 34 7.013 -7.468 -1.684 1.00 0.00 C ATOM 471 O TYR A 34 7.394 -8.592 -1.345 1.00 0.00 O ATOM 472 CB TYR A 34 5.529 -7.026 -3.656 1.00 0.00 C ATOM 473 CG TYR A 34 4.229 -7.416 -4.327 1.00 0.00 C ATOM 474 CD1 TYR A 34 3.918 -8.782 -4.435 1.00 0.00 C ATOM 475 CD2 TYR A 34 3.359 -6.446 -4.866 1.00 0.00 C ATOM 476 CE1 TYR A 34 2.731 -9.190 -5.069 1.00 0.00 C ATOM 477 CE2 TYR A 34 2.162 -6.851 -5.495 1.00 0.00 C ATOM 478 CZ TYR A 34 1.845 -8.227 -5.594 1.00 0.00 C ATOM 479 OH TYR A 34 0.701 -8.662 -6.191 1.00 0.00 O ATOM 0 H TYR A 34 5.007 -5.281 -1.727 1.00 0.00 H new ATOM 0 HA TYR A 34 5.085 -8.205 -1.819 1.00 0.00 H new ATOM 0 HB2 TYR A 34 5.719 -5.969 -3.843 1.00 0.00 H new ATOM 0 HB3 TYR A 34 6.344 -7.583 -4.117 1.00 0.00 H new ATOM 0 HD1 TYR A 34 4.593 -9.521 -4.030 1.00 0.00 H new ATOM 0 HD2 TYR A 34 3.608 -5.397 -4.798 1.00 0.00 H new ATOM 0 HE1 TYR A 34 2.498 -10.241 -5.154 1.00 0.00 H new ATOM 0 HE2 TYR A 34 1.488 -6.111 -5.901 1.00 0.00 H new ATOM 0 HH TYR A 34 0.183 -7.892 -6.506 1.00 0.00 H new ATOM 489 N TYR A 35 7.833 -6.416 -1.699 1.00 0.00 N ATOM 490 CA TYR A 35 9.304 -6.518 -1.635 1.00 0.00 C ATOM 491 C TYR A 35 10.008 -5.966 -0.392 1.00 0.00 C ATOM 492 O TYR A 35 11.226 -6.142 -0.287 1.00 0.00 O ATOM 493 CB TYR A 35 9.859 -5.899 -2.925 1.00 0.00 C ATOM 494 CG TYR A 35 9.223 -6.378 -4.217 1.00 0.00 C ATOM 495 CD1 TYR A 35 9.389 -7.713 -4.633 1.00 0.00 C ATOM 496 CD2 TYR A 35 8.471 -5.485 -5.006 1.00 0.00 C ATOM 497 CE1 TYR A 35 8.796 -8.153 -5.829 1.00 0.00 C ATOM 498 CE2 TYR A 35 7.875 -5.927 -6.203 1.00 0.00 C ATOM 499 CZ TYR A 35 8.026 -7.267 -6.612 1.00 0.00 C ATOM 500 OH TYR A 35 7.420 -7.695 -7.750 1.00 0.00 O ATOM 0 H TYR A 35 7.497 -5.455 -1.756 1.00 0.00 H new ATOM 0 HA TYR A 35 9.528 -7.581 -1.543 1.00 0.00 H new ATOM 0 HB2 TYR A 35 9.743 -4.817 -2.865 1.00 0.00 H new ATOM 0 HB3 TYR A 35 10.929 -6.103 -2.972 1.00 0.00 H new ATOM 0 HD1 TYR A 35 9.971 -8.398 -4.034 1.00 0.00 H new ATOM 0 HD2 TYR A 35 8.351 -4.459 -4.692 1.00 0.00 H new ATOM 0 HE1 TYR A 35 8.931 -9.175 -6.151 1.00 0.00 H new ATOM 0 HE2 TYR A 35 7.302 -5.239 -6.807 1.00 0.00 H new ATOM 0 HH TYR A 35 6.931 -6.951 -8.160 1.00 0.00 H new ATOM 510 N CYS A 36 9.298 -5.308 0.529 1.00 0.00 N ATOM 511 CA CYS A 36 9.904 -4.699 1.721 1.00 0.00 C ATOM 512 C CYS A 36 9.112 -4.911 3.013 1.00 0.00 C ATOM 513 O CYS A 36 8.182 -4.120 3.296 1.00 0.00 O ATOM 514 CB CYS A 36 10.153 -3.229 1.391 1.00 0.00 C ATOM 515 SG CYS A 36 11.235 -2.364 2.544 1.00 0.00 S ATOM 516 OXT CYS A 36 9.430 -5.852 3.765 1.00 0.00 O ATOM 0 H CYS A 36 8.288 -5.181 0.471 1.00 0.00 H new ATOM 0 HA CYS A 36 10.845 -5.202 1.946 1.00 0.00 H new ATOM 0 HB2 CYS A 36 10.585 -3.164 0.392 1.00 0.00 H new ATOM 0 HB3 CYS A 36 9.194 -2.712 1.358 1.00 0.00 H new