USER MOD reduce.3.24.130724 H: found=0, std=0, add=220, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 220 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 TYR OH : rot 180:sc= 0.86 USER MOD Single : A 8 LYS NZ :NH3+ -174:sc= 0.22 (180deg=-0.0141) USER MOD Single : A 10 HIS : no HD1:sc= -0.221 X(o=-0.22,f=-0.61) USER MOD Single : A 12 LYS NZ :NH3+ -172:sc=-0.00536 (180deg=-0.0915) USER MOD Single : A 20 THR OG1 : rot 180:sc= 0 USER MOD Single : A 27 TYR OH : rot 180:sc= -0.308 USER MOD ----------------------------------------------------------------- ATOM 29 N LEU A 3 1.124 8.926 4.344 1.00 0.00 N ATOM 30 CA LEU A 3 2.134 7.895 4.543 1.00 0.00 C ATOM 31 C LEU A 3 1.677 6.568 3.949 1.00 0.00 C ATOM 32 O LEU A 3 0.480 6.303 3.845 1.00 0.00 O ATOM 33 CB LEU A 3 2.454 7.717 6.034 1.00 0.00 C ATOM 34 CG LEU A 3 3.248 8.854 6.695 1.00 0.00 C ATOM 35 CD1 LEU A 3 4.490 9.186 5.883 1.00 0.00 C ATOM 36 CD2 LEU A 3 2.382 10.092 6.887 1.00 0.00 C ATOM 0 HA LEU A 3 3.040 8.217 4.029 1.00 0.00 H new ATOM 0 HB2 LEU A 3 1.515 7.595 6.574 1.00 0.00 H new ATOM 0 HB3 LEU A 3 3.015 6.790 6.156 1.00 0.00 H new ATOM 0 HG LEU A 3 3.564 8.512 7.680 1.00 0.00 H new ATOM 0 HD11 LEU A 3 5.037 9.994 6.369 1.00 0.00 H new ATOM 0 HD12 LEU A 3 5.127 8.304 5.816 1.00 0.00 H new ATOM 0 HD13 LEU A 3 4.197 9.498 4.881 1.00 0.00 H new ATOM 0 HD21 LEU A 3 2.972 10.879 7.357 1.00 0.00 H new ATOM 0 HD22 LEU A 3 2.022 10.438 5.918 1.00 0.00 H new ATOM 0 HD23 LEU A 3 1.532 9.846 7.524 1.00 0.00 H new ATOM 48 N CYS A 4 2.639 5.742 3.561 1.00 0.00 N ATOM 49 CA CYS A 4 2.349 4.438 2.980 1.00 0.00 C ATOM 50 C CYS A 4 1.836 3.477 4.047 1.00 0.00 C ATOM 51 O CYS A 4 2.019 3.706 5.243 1.00 0.00 O ATOM 52 CB CYS A 4 3.598 3.858 2.325 1.00 0.00 C ATOM 53 SG CYS A 4 4.416 4.976 1.141 1.00 0.00 S ATOM 0 H CYS A 4 3.634 5.954 3.639 1.00 0.00 H new ATOM 0 HA CYS A 4 1.577 4.569 2.222 1.00 0.00 H new ATOM 0 HB2 CYS A 4 4.311 3.590 3.105 1.00 0.00 H new ATOM 0 HB3 CYS A 4 3.328 2.937 1.809 1.00 0.00 H new ATOM 58 N TYR A 5 1.193 2.405 3.610 1.00 0.00 N ATOM 59 CA TYR A 5 0.650 1.416 4.526 1.00 0.00 C ATOM 60 C TYR A 5 0.587 0.045 3.874 1.00 0.00 C ATOM 61 O TYR A 5 0.226 -0.088 2.704 1.00 0.00 O ATOM 62 CB TYR A 5 -0.743 1.852 5.014 1.00 0.00 C ATOM 63 CG TYR A 5 -1.745 2.105 3.901 1.00 0.00 C ATOM 64 CD1 TYR A 5 -2.440 1.057 3.309 1.00 0.00 C ATOM 65 CD2 TYR A 5 -2.002 3.395 3.451 1.00 0.00 C ATOM 66 CE1 TYR A 5 -3.353 1.285 2.300 1.00 0.00 C ATOM 67 CE2 TYR A 5 -2.917 3.631 2.441 1.00 0.00 C ATOM 68 CZ TYR A 5 -3.589 2.571 1.870 1.00 0.00 C ATOM 69 OH TYR A 5 -4.499 2.794 0.863 1.00 0.00 O ATOM 0 H TYR A 5 1.035 2.198 2.624 1.00 0.00 H new ATOM 0 HA TYR A 5 1.315 1.345 5.387 1.00 0.00 H new ATOM 0 HB2 TYR A 5 -1.140 1.083 5.676 1.00 0.00 H new ATOM 0 HB3 TYR A 5 -0.639 2.761 5.607 1.00 0.00 H new ATOM 0 HD1 TYR A 5 -2.262 0.046 3.645 1.00 0.00 H new ATOM 0 HD2 TYR A 5 -1.478 4.227 3.898 1.00 0.00 H new ATOM 0 HE1 TYR A 5 -3.881 0.457 1.849 1.00 0.00 H new ATOM 0 HE2 TYR A 5 -3.104 4.639 2.102 1.00 0.00 H new ATOM 0 HH TYR A 5 -4.551 3.755 0.676 1.00 0.00 H new ATOM 79 N CYS A 6 0.945 -0.974 4.635 1.00 0.00 N ATOM 80 CA CYS A 6 0.923 -2.327 4.127 1.00 0.00 C ATOM 81 C CYS A 6 -0.244 -3.097 4.742 1.00 0.00 C ATOM 82 O CYS A 6 -0.312 -3.271 5.957 1.00 0.00 O ATOM 83 CB CYS A 6 2.252 -3.029 4.406 1.00 0.00 C ATOM 84 SG CYS A 6 2.692 -3.154 6.170 1.00 0.00 S ATOM 0 H CYS A 6 1.253 -0.887 5.604 1.00 0.00 H new ATOM 0 HA CYS A 6 0.784 -2.296 3.046 1.00 0.00 H new ATOM 0 HB2 CYS A 6 2.213 -4.033 3.983 1.00 0.00 H new ATOM 0 HB3 CYS A 6 3.046 -2.495 3.885 1.00 0.00 H new ATOM 89 N ARG A 7 -1.174 -3.541 3.910 1.00 0.00 N ATOM 90 CA ARG A 7 -2.341 -4.275 4.391 1.00 0.00 C ATOM 91 C ARG A 7 -2.740 -5.361 3.401 1.00 0.00 C ATOM 92 O ARG A 7 -2.516 -5.230 2.198 1.00 0.00 O ATOM 93 CB ARG A 7 -3.538 -3.340 4.636 1.00 0.00 C ATOM 94 CG ARG A 7 -3.508 -2.599 5.971 1.00 0.00 C ATOM 95 CD ARG A 7 -2.740 -1.286 5.883 1.00 0.00 C ATOM 96 NE ARG A 7 -2.691 -0.576 7.168 1.00 0.00 N ATOM 97 CZ ARG A 7 -1.971 -0.968 8.228 1.00 0.00 C ATOM 98 NH1 ARG A 7 -1.163 -2.020 8.148 1.00 0.00 N ATOM 99 NH2 ARG A 7 -2.039 -0.283 9.365 1.00 0.00 N ATOM 0 H ARG A 7 -1.146 -3.407 2.899 1.00 0.00 H new ATOM 0 HA ARG A 7 -2.063 -4.734 5.339 1.00 0.00 H new ATOM 0 HB2 ARG A 7 -3.580 -2.607 3.830 1.00 0.00 H new ATOM 0 HB3 ARG A 7 -4.456 -3.926 4.582 1.00 0.00 H new ATOM 0 HG2 ARG A 7 -4.529 -2.400 6.297 1.00 0.00 H new ATOM 0 HG3 ARG A 7 -3.050 -3.236 6.728 1.00 0.00 H new ATOM 0 HD2 ARG A 7 -1.724 -1.485 5.543 1.00 0.00 H new ATOM 0 HD3 ARG A 7 -3.207 -0.645 5.135 1.00 0.00 H new ATOM 0 HE ARG A 7 -3.244 0.276 7.260 1.00 0.00 H new ATOM 0 HH11 ARG A 7 -1.086 -2.538 7.273 1.00 0.00 H new ATOM 0 HH12 ARG A 7 -0.620 -2.309 8.962 1.00 0.00 H new ATOM 0 HH21 ARG A 7 -2.639 0.540 9.430 1.00 0.00 H new ATOM 0 HH22 ARG A 7 -1.492 -0.580 10.173 1.00 0.00 H new ATOM 113 N LYS A 8 -3.324 -6.436 3.921 1.00 0.00 N ATOM 114 CA LYS A 8 -3.761 -7.552 3.094 1.00 0.00 C ATOM 115 C LYS A 8 -4.941 -7.139 2.225 1.00 0.00 C ATOM 116 O LYS A 8 -6.070 -7.028 2.714 1.00 0.00 O ATOM 117 CB LYS A 8 -4.174 -8.733 3.970 1.00 0.00 C ATOM 118 CG LYS A 8 -4.624 -9.954 3.181 1.00 0.00 C ATOM 119 CD LYS A 8 -5.581 -10.826 3.982 1.00 0.00 C ATOM 120 CE LYS A 8 -7.035 -10.391 3.807 1.00 0.00 C ATOM 121 NZ LYS A 8 -7.285 -9.003 4.291 1.00 0.00 N ATOM 0 H LYS A 8 -3.506 -6.557 4.917 1.00 0.00 H new ATOM 0 HA LYS A 8 -2.928 -7.848 2.456 1.00 0.00 H new ATOM 0 HB2 LYS A 8 -3.335 -9.012 4.607 1.00 0.00 H new ATOM 0 HB3 LYS A 8 -4.983 -8.419 4.629 1.00 0.00 H new ATOM 0 HG2 LYS A 8 -5.110 -9.632 2.260 1.00 0.00 H new ATOM 0 HG3 LYS A 8 -3.752 -10.542 2.893 1.00 0.00 H new ATOM 0 HD2 LYS A 8 -5.473 -11.865 3.669 1.00 0.00 H new ATOM 0 HD3 LYS A 8 -5.314 -10.782 5.038 1.00 0.00 H new ATOM 0 HE2 LYS A 8 -7.305 -10.458 2.753 1.00 0.00 H new ATOM 0 HE3 LYS A 8 -7.683 -11.081 4.346 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 -8.303 -8.797 4.243 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 -6.960 -8.915 5.275 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 -6.766 -8.328 3.693 1.00 0.00 H new ATOM 135 N GLY A 9 -4.681 -6.917 0.951 1.00 0.00 N ATOM 136 CA GLY A 9 -5.732 -6.516 0.043 1.00 0.00 C ATOM 137 C GLY A 9 -5.190 -5.925 -1.238 1.00 0.00 C ATOM 138 O GLY A 9 -4.499 -6.599 -1.994 1.00 0.00 O ATOM 0 H GLY A 9 -3.758 -7.007 0.526 1.00 0.00 H new ATOM 0 HA2 GLY A 9 -6.354 -7.379 -0.193 1.00 0.00 H new ATOM 0 HA3 GLY A 9 -6.374 -5.785 0.534 1.00 0.00 H new ATOM 142 N HIS A 10 -5.508 -4.660 -1.476 1.00 0.00 N ATOM 143 CA HIS A 10 -5.056 -3.950 -2.669 1.00 0.00 C ATOM 144 C HIS A 10 -5.304 -2.455 -2.496 1.00 0.00 C ATOM 145 O HIS A 10 -6.008 -1.834 -3.294 1.00 0.00 O ATOM 146 CB HIS A 10 -5.748 -4.479 -3.945 1.00 0.00 C ATOM 147 CG HIS A 10 -7.251 -4.391 -3.940 1.00 0.00 C ATOM 148 ND1 HIS A 10 -8.052 -5.129 -3.091 1.00 0.00 N ATOM 149 CD2 HIS A 10 -8.096 -3.645 -4.693 1.00 0.00 C ATOM 150 CE1 HIS A 10 -9.319 -4.838 -3.321 1.00 0.00 C ATOM 151 NE2 HIS A 10 -9.373 -3.941 -4.287 1.00 0.00 N ATOM 0 H HIS A 10 -6.085 -4.097 -0.851 1.00 0.00 H new ATOM 0 HA HIS A 10 -3.987 -4.126 -2.791 1.00 0.00 H new ATOM 0 HB2 HIS A 10 -5.370 -3.922 -4.802 1.00 0.00 H new ATOM 0 HB3 HIS A 10 -5.461 -5.521 -4.090 1.00 0.00 H new ATOM 0 HD2 HIS A 10 -7.816 -2.947 -5.468 1.00 0.00 H new ATOM 0 HE1 HIS A 10 -10.168 -5.262 -2.806 1.00 0.00 H new ATOM 0 HE2 HIS A 10 -10.226 -3.533 -4.670 1.00 0.00 H new ATOM 159 N CYS A 11 -4.729 -1.904 -1.425 1.00 0.00 N ATOM 160 CA CYS A 11 -4.867 -0.486 -1.081 1.00 0.00 C ATOM 161 C CYS A 11 -6.261 -0.201 -0.516 1.00 0.00 C ATOM 162 O CYS A 11 -7.248 -0.833 -0.902 1.00 0.00 O ATOM 163 CB CYS A 11 -4.579 0.419 -2.288 1.00 0.00 C ATOM 164 SG CYS A 11 -2.954 0.136 -3.075 1.00 0.00 S ATOM 0 H CYS A 11 -4.152 -2.430 -0.769 1.00 0.00 H new ATOM 0 HA CYS A 11 -4.126 -0.260 -0.314 1.00 0.00 H new ATOM 0 HB2 CYS A 11 -5.361 0.270 -3.033 1.00 0.00 H new ATOM 0 HB3 CYS A 11 -4.638 1.459 -1.968 1.00 0.00 H new ATOM 169 N LYS A 12 -6.340 0.739 0.413 1.00 0.00 N ATOM 170 CA LYS A 12 -7.608 1.092 1.029 1.00 0.00 C ATOM 171 C LYS A 12 -8.250 2.262 0.294 1.00 0.00 C ATOM 172 O LYS A 12 -7.725 3.375 0.323 1.00 0.00 O ATOM 173 CB LYS A 12 -7.408 1.445 2.508 1.00 0.00 C ATOM 174 CG LYS A 12 -6.898 0.286 3.357 1.00 0.00 C ATOM 175 CD LYS A 12 -7.914 -0.847 3.440 1.00 0.00 C ATOM 176 CE LYS A 12 -9.209 -0.407 4.112 1.00 0.00 C ATOM 177 NZ LYS A 12 -9.003 -0.015 5.535 1.00 0.00 N ATOM 0 H LYS A 12 -5.540 1.271 0.757 1.00 0.00 H new ATOM 0 HA LYS A 12 -8.272 0.230 0.963 1.00 0.00 H new ATOM 0 HB2 LYS A 12 -6.704 2.274 2.581 1.00 0.00 H new ATOM 0 HB3 LYS A 12 -8.355 1.794 2.919 1.00 0.00 H new ATOM 0 HG2 LYS A 12 -5.967 -0.091 2.934 1.00 0.00 H new ATOM 0 HG3 LYS A 12 -6.670 0.644 4.361 1.00 0.00 H new ATOM 0 HD2 LYS A 12 -8.133 -1.212 2.436 1.00 0.00 H new ATOM 0 HD3 LYS A 12 -7.483 -1.680 3.995 1.00 0.00 H new ATOM 0 HE2 LYS A 12 -9.633 0.434 3.563 1.00 0.00 H new ATOM 0 HE3 LYS A 12 -9.935 -1.218 4.062 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 -9.925 0.146 5.988 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 -8.500 -0.775 6.035 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 -8.440 0.858 5.576 1.00 0.00 H new ATOM 191 N ARG A 13 -9.383 1.989 -0.362 1.00 0.00 N ATOM 192 CA ARG A 13 -10.136 2.992 -1.128 1.00 0.00 C ATOM 193 C ARG A 13 -9.415 3.401 -2.413 1.00 0.00 C ATOM 194 O ARG A 13 -9.996 3.339 -3.494 1.00 0.00 O ATOM 195 CB ARG A 13 -10.442 4.230 -0.276 1.00 0.00 C ATOM 196 CG ARG A 13 -11.691 4.088 0.581 1.00 0.00 C ATOM 197 CD ARG A 13 -12.955 4.177 -0.264 1.00 0.00 C ATOM 198 NE ARG A 13 -14.173 4.055 0.543 1.00 0.00 N ATOM 199 CZ ARG A 13 -14.660 2.901 1.006 1.00 0.00 C ATOM 200 NH1 ARG A 13 -14.087 1.748 0.667 1.00 0.00 N ATOM 201 NH2 ARG A 13 -15.737 2.899 1.785 1.00 0.00 N ATOM 0 H ARG A 13 -9.807 1.061 -0.377 1.00 0.00 H new ATOM 0 HA ARG A 13 -11.077 2.521 -1.412 1.00 0.00 H new ATOM 0 HB2 ARG A 13 -9.589 4.435 0.371 1.00 0.00 H new ATOM 0 HB3 ARG A 13 -10.558 5.092 -0.932 1.00 0.00 H new ATOM 0 HG2 ARG A 13 -11.668 3.133 1.105 1.00 0.00 H new ATOM 0 HG3 ARG A 13 -11.704 4.869 1.341 1.00 0.00 H new ATOM 0 HD2 ARG A 13 -12.968 5.128 -0.796 1.00 0.00 H new ATOM 0 HD3 ARG A 13 -12.941 3.390 -1.018 1.00 0.00 H new ATOM 0 HE ARG A 13 -14.683 4.910 0.766 1.00 0.00 H new ATOM 0 HH11 ARG A 13 -13.273 1.744 0.052 1.00 0.00 H new ATOM 0 HH12 ARG A 13 -14.462 0.868 1.023 1.00 0.00 H new ATOM 0 HH21 ARG A 13 -16.191 3.779 2.029 1.00 0.00 H new ATOM 0 HH22 ARG A 13 -16.109 2.018 2.139 1.00 0.00 H new ATOM 215 N GLY A 14 -8.165 3.814 -2.296 1.00 0.00 N ATOM 216 CA GLY A 14 -7.412 4.222 -3.460 1.00 0.00 C ATOM 217 C GLY A 14 -5.973 4.546 -3.130 1.00 0.00 C ATOM 218 O GLY A 14 -5.684 5.135 -2.089 1.00 0.00 O ATOM 0 H GLY A 14 -7.657 3.874 -1.413 1.00 0.00 H new ATOM 0 HA2 GLY A 14 -7.441 3.427 -4.205 1.00 0.00 H new ATOM 0 HA3 GLY A 14 -7.885 5.096 -3.908 1.00 0.00 H new ATOM 222 N GLY A 15 -5.072 4.157 -4.016 1.00 0.00 N ATOM 223 CA GLY A 15 -3.665 4.415 -3.808 1.00 0.00 C ATOM 224 C GLY A 15 -2.818 3.796 -4.895 1.00 0.00 C ATOM 225 O GLY A 15 -3.272 3.649 -6.033 1.00 0.00 O ATOM 0 H GLY A 15 -5.292 3.664 -4.881 1.00 0.00 H new ATOM 0 HA2 GLY A 15 -3.492 5.491 -3.780 1.00 0.00 H new ATOM 0 HA3 GLY A 15 -3.361 4.018 -2.839 1.00 0.00 H new ATOM 229 N ARG A 16 -1.596 3.428 -4.549 1.00 0.00 N ATOM 230 CA ARG A 16 -0.672 2.813 -5.493 1.00 0.00 C ATOM 231 C ARG A 16 0.215 1.813 -4.768 1.00 0.00 C ATOM 232 O ARG A 16 0.773 2.124 -3.718 1.00 0.00 O ATOM 233 CB ARG A 16 0.202 3.878 -6.165 1.00 0.00 C ATOM 234 CG ARG A 16 -0.520 4.719 -7.206 1.00 0.00 C ATOM 235 CD ARG A 16 -0.952 3.875 -8.395 1.00 0.00 C ATOM 236 NE ARG A 16 -1.554 4.677 -9.464 1.00 0.00 N ATOM 237 CZ ARG A 16 -2.764 5.240 -9.399 1.00 0.00 C ATOM 238 NH1 ARG A 16 -3.540 5.057 -8.335 1.00 0.00 N ATOM 239 NH2 ARG A 16 -3.205 5.977 -10.415 1.00 0.00 N ATOM 0 H ARG A 16 -1.215 3.546 -3.610 1.00 0.00 H new ATOM 0 HA ARG A 16 -1.252 2.300 -6.260 1.00 0.00 H new ATOM 0 HB2 ARG A 16 0.603 4.539 -5.397 1.00 0.00 H new ATOM 0 HB3 ARG A 16 1.052 3.387 -6.639 1.00 0.00 H new ATOM 0 HG2 ARG A 16 -1.394 5.189 -6.755 1.00 0.00 H new ATOM 0 HG3 ARG A 16 0.134 5.522 -7.546 1.00 0.00 H new ATOM 0 HD2 ARG A 16 -0.088 3.340 -8.789 1.00 0.00 H new ATOM 0 HD3 ARG A 16 -1.668 3.124 -8.062 1.00 0.00 H new ATOM 0 HE ARG A 16 -1.012 4.815 -10.317 1.00 0.00 H new ATOM 0 HH11 ARG A 16 -3.213 4.482 -7.558 1.00 0.00 H new ATOM 0 HH12 ARG A 16 -4.462 5.491 -8.295 1.00 0.00 H new ATOM 0 HH21 ARG A 16 -2.620 6.111 -11.240 1.00 0.00 H new ATOM 0 HH22 ARG A 16 -4.128 6.408 -10.369 1.00 0.00 H new ATOM 253 N VAL A 17 0.342 0.617 -5.320 1.00 0.00 N ATOM 254 CA VAL A 17 1.170 -0.412 -4.709 1.00 0.00 C ATOM 255 C VAL A 17 2.641 -0.151 -5.010 1.00 0.00 C ATOM 256 O VAL A 17 3.027 0.020 -6.168 1.00 0.00 O ATOM 257 CB VAL A 17 0.793 -1.824 -5.207 1.00 0.00 C ATOM 258 CG1 VAL A 17 1.543 -2.892 -4.424 1.00 0.00 C ATOM 259 CG2 VAL A 17 -0.710 -2.045 -5.114 1.00 0.00 C ATOM 0 H VAL A 17 -0.116 0.335 -6.187 1.00 0.00 H new ATOM 0 HA VAL A 17 0.996 -0.371 -3.634 1.00 0.00 H new ATOM 0 HB VAL A 17 1.085 -1.903 -6.254 1.00 0.00 H new ATOM 0 HG11 VAL A 17 1.261 -3.878 -4.792 1.00 0.00 H new ATOM 0 HG12 VAL A 17 2.616 -2.750 -4.551 1.00 0.00 H new ATOM 0 HG13 VAL A 17 1.289 -2.814 -3.367 1.00 0.00 H new ATOM 0 HG21 VAL A 17 -0.953 -3.046 -5.470 1.00 0.00 H new ATOM 0 HG22 VAL A 17 -1.030 -1.941 -4.077 1.00 0.00 H new ATOM 0 HG23 VAL A 17 -1.225 -1.306 -5.728 1.00 0.00 H new ATOM 269 N ARG A 18 3.456 -0.109 -3.970 1.00 0.00 N ATOM 270 CA ARG A 18 4.884 0.135 -4.129 1.00 0.00 C ATOM 271 C ARG A 18 5.686 -1.076 -3.681 1.00 0.00 C ATOM 272 O ARG A 18 6.875 -1.183 -3.972 1.00 0.00 O ATOM 273 CB ARG A 18 5.325 1.383 -3.357 1.00 0.00 C ATOM 274 CG ARG A 18 5.170 2.672 -4.154 1.00 0.00 C ATOM 275 CD ARG A 18 3.711 2.980 -4.446 1.00 0.00 C ATOM 276 NE ARG A 18 3.548 3.980 -5.498 1.00 0.00 N ATOM 277 CZ ARG A 18 3.801 3.763 -6.790 1.00 0.00 C ATOM 278 NH1 ARG A 18 4.171 2.556 -7.211 1.00 0.00 N ATOM 279 NH2 ARG A 18 3.638 4.746 -7.665 1.00 0.00 N ATOM 0 H ARG A 18 3.155 -0.241 -3.004 1.00 0.00 H new ATOM 0 HA ARG A 18 5.076 0.310 -5.188 1.00 0.00 H new ATOM 0 HB2 ARG A 18 4.741 1.459 -2.440 1.00 0.00 H new ATOM 0 HB3 ARG A 18 6.368 1.270 -3.063 1.00 0.00 H new ATOM 0 HG2 ARG A 18 5.612 3.499 -3.598 1.00 0.00 H new ATOM 0 HG3 ARG A 18 5.719 2.588 -5.092 1.00 0.00 H new ATOM 0 HD2 ARG A 18 3.202 2.062 -4.740 1.00 0.00 H new ATOM 0 HD3 ARG A 18 3.229 3.334 -3.535 1.00 0.00 H new ATOM 0 HE ARG A 18 3.219 4.906 -5.227 1.00 0.00 H new ATOM 0 HH11 ARG A 18 4.263 1.789 -6.544 1.00 0.00 H new ATOM 0 HH12 ARG A 18 4.363 2.398 -8.200 1.00 0.00 H new ATOM 0 HH21 ARG A 18 3.321 5.662 -7.349 1.00 0.00 H new ATOM 0 HH22 ARG A 18 3.830 4.586 -8.654 1.00 0.00 H new ATOM 293 N GLY A 19 5.029 -1.990 -2.982 1.00 0.00 N ATOM 294 CA GLY A 19 5.709 -3.182 -2.524 1.00 0.00 C ATOM 295 C GLY A 19 4.799 -4.094 -1.739 1.00 0.00 C ATOM 296 O GLY A 19 3.590 -4.128 -1.973 1.00 0.00 O ATOM 0 H GLY A 19 4.044 -1.928 -2.726 1.00 0.00 H new ATOM 0 HA2 GLY A 19 6.109 -3.722 -3.382 1.00 0.00 H new ATOM 0 HA3 GLY A 19 6.558 -2.897 -1.903 1.00 0.00 H new ATOM 300 N THR A 20 5.375 -4.823 -0.801 1.00 0.00 N ATOM 301 CA THR A 20 4.622 -5.741 0.033 1.00 0.00 C ATOM 302 C THR A 20 5.130 -5.702 1.469 1.00 0.00 C ATOM 303 O THR A 20 6.295 -5.393 1.716 1.00 0.00 O ATOM 304 CB THR A 20 4.715 -7.186 -0.502 1.00 0.00 C ATOM 305 OG1 THR A 20 6.061 -7.467 -0.906 1.00 0.00 O ATOM 306 CG2 THR A 20 3.769 -7.404 -1.674 1.00 0.00 C ATOM 0 H THR A 20 6.374 -4.796 -0.596 1.00 0.00 H new ATOM 0 HA THR A 20 3.579 -5.424 0.009 1.00 0.00 H new ATOM 0 HB THR A 20 4.423 -7.864 0.300 1.00 0.00 H new ATOM 0 HG1 THR A 20 6.116 -8.385 -1.243 1.00 0.00 H new ATOM 0 HG21 THR A 20 3.859 -8.431 -2.028 1.00 0.00 H new ATOM 0 HG22 THR A 20 2.744 -7.219 -1.353 1.00 0.00 H new ATOM 0 HG23 THR A 20 4.026 -6.719 -2.482 1.00 0.00 H new ATOM 314 N CYS A 21 4.257 -6.023 2.411 1.00 0.00 N ATOM 315 CA CYS A 21 4.621 -6.035 3.820 1.00 0.00 C ATOM 316 C CYS A 21 5.166 -7.412 4.177 1.00 0.00 C ATOM 317 O CYS A 21 4.605 -8.124 5.009 1.00 0.00 O ATOM 318 CB CYS A 21 3.414 -5.705 4.697 1.00 0.00 C ATOM 319 SG CYS A 21 3.830 -4.835 6.245 1.00 0.00 S ATOM 0 H CYS A 21 3.288 -6.280 2.225 1.00 0.00 H new ATOM 0 HA CYS A 21 5.383 -5.276 3.999 1.00 0.00 H new ATOM 0 HB2 CYS A 21 2.720 -5.091 4.124 1.00 0.00 H new ATOM 0 HB3 CYS A 21 2.893 -6.631 4.942 1.00 0.00 H new ATOM 324 N GLY A 22 6.241 -7.794 3.508 1.00 0.00 N ATOM 325 CA GLY A 22 6.838 -9.094 3.730 1.00 0.00 C ATOM 326 C GLY A 22 6.249 -10.149 2.835 1.00 0.00 C ATOM 327 O GLY A 22 6.952 -10.780 2.047 1.00 0.00 O ATOM 0 H GLY A 22 6.715 -7.222 2.809 1.00 0.00 H new ATOM 0 HA2 GLY A 22 7.913 -9.033 3.558 1.00 0.00 H new ATOM 0 HA3 GLY A 22 6.698 -9.383 4.771 1.00 0.00 H new ATOM 331 N ILE A 23 4.959 -10.324 2.959 1.00 0.00 N ATOM 332 CA ILE A 23 4.225 -11.303 2.167 1.00 0.00 C ATOM 333 C ILE A 23 2.721 -11.195 2.426 1.00 0.00 C ATOM 334 O ILE A 23 2.300 -10.894 3.544 1.00 0.00 O ATOM 335 CB ILE A 23 4.708 -12.749 2.469 1.00 0.00 C ATOM 336 CG1 ILE A 23 4.058 -13.756 1.515 1.00 0.00 C ATOM 337 CG2 ILE A 23 4.425 -13.131 3.917 1.00 0.00 C ATOM 338 CD1 ILE A 23 4.455 -13.564 0.066 1.00 0.00 C ATOM 0 H ILE A 23 4.378 -9.796 3.610 1.00 0.00 H new ATOM 0 HA ILE A 23 4.420 -11.085 1.117 1.00 0.00 H new ATOM 0 HB ILE A 23 5.786 -12.775 2.313 1.00 0.00 H new ATOM 0 HG12 ILE A 23 4.328 -14.765 1.826 1.00 0.00 H new ATOM 0 HG13 ILE A 23 2.974 -13.676 1.599 1.00 0.00 H new ATOM 0 HG21 ILE A 23 4.773 -14.148 4.100 1.00 0.00 H new ATOM 0 HG22 ILE A 23 4.946 -12.443 4.583 1.00 0.00 H new ATOM 0 HG23 ILE A 23 3.353 -13.076 4.105 1.00 0.00 H new ATOM 0 HD11 ILE A 23 3.956 -14.312 -0.550 1.00 0.00 H new ATOM 0 HD12 ILE A 23 4.160 -12.568 -0.263 1.00 0.00 H new ATOM 0 HD13 ILE A 23 5.535 -13.674 -0.033 1.00 0.00 H new ATOM 350 N ARG A 24 1.926 -11.440 1.377 1.00 0.00 N ATOM 351 CA ARG A 24 0.455 -11.396 1.438 1.00 0.00 C ATOM 352 C ARG A 24 -0.094 -9.975 1.572 1.00 0.00 C ATOM 353 O ARG A 24 -1.107 -9.630 0.966 1.00 0.00 O ATOM 354 CB ARG A 24 -0.063 -12.289 2.574 1.00 0.00 C ATOM 355 CG ARG A 24 -1.579 -12.356 2.674 1.00 0.00 C ATOM 356 CD ARG A 24 -2.018 -13.344 3.742 1.00 0.00 C ATOM 357 NE ARG A 24 -1.603 -14.714 3.426 1.00 0.00 N ATOM 358 CZ ARG A 24 -1.799 -15.762 4.227 1.00 0.00 C ATOM 359 NH1 ARG A 24 -2.386 -15.599 5.410 1.00 0.00 N ATOM 360 NH2 ARG A 24 -1.404 -16.973 3.847 1.00 0.00 N ATOM 0 H ARG A 24 2.286 -11.677 0.453 1.00 0.00 H new ATOM 0 HA ARG A 24 0.089 -11.781 0.486 1.00 0.00 H new ATOM 0 HB2 ARG A 24 0.325 -13.298 2.434 1.00 0.00 H new ATOM 0 HB3 ARG A 24 0.336 -11.922 3.520 1.00 0.00 H new ATOM 0 HG2 ARG A 24 -1.975 -11.367 2.906 1.00 0.00 H new ATOM 0 HG3 ARG A 24 -1.997 -12.649 1.711 1.00 0.00 H new ATOM 0 HD2 ARG A 24 -1.596 -13.050 4.703 1.00 0.00 H new ATOM 0 HD3 ARG A 24 -3.103 -13.308 3.845 1.00 0.00 H new ATOM 0 HE ARG A 24 -1.134 -14.876 2.535 1.00 0.00 H new ATOM 0 HH11 ARG A 24 -2.687 -14.671 5.706 1.00 0.00 H new ATOM 0 HH12 ARG A 24 -2.535 -16.402 6.021 1.00 0.00 H new ATOM 0 HH21 ARG A 24 -0.951 -17.101 2.942 1.00 0.00 H new ATOM 0 HH22 ARG A 24 -1.554 -17.774 4.460 1.00 0.00 H new ATOM 374 N PHE A 25 0.570 -9.170 2.363 1.00 0.00 N ATOM 375 CA PHE A 25 0.154 -7.793 2.582 1.00 0.00 C ATOM 376 C PHE A 25 0.794 -6.876 1.550 1.00 0.00 C ATOM 377 O PHE A 25 2.000 -6.936 1.324 1.00 0.00 O ATOM 378 CB PHE A 25 0.524 -7.339 3.998 1.00 0.00 C ATOM 379 CG PHE A 25 -0.340 -7.939 5.073 1.00 0.00 C ATOM 380 CD1 PHE A 25 -0.570 -9.304 5.123 1.00 0.00 C ATOM 381 CD2 PHE A 25 -0.936 -7.129 6.026 1.00 0.00 C ATOM 382 CE1 PHE A 25 -1.377 -9.850 6.100 1.00 0.00 C ATOM 383 CE2 PHE A 25 -1.742 -7.669 7.008 1.00 0.00 C ATOM 384 CZ PHE A 25 -1.964 -9.032 7.043 1.00 0.00 C ATOM 0 H PHE A 25 1.410 -9.441 2.874 1.00 0.00 H new ATOM 0 HA PHE A 25 -0.929 -7.739 2.473 1.00 0.00 H new ATOM 0 HB2 PHE A 25 1.564 -7.600 4.193 1.00 0.00 H new ATOM 0 HB3 PHE A 25 0.453 -6.253 4.052 1.00 0.00 H new ATOM 0 HD1 PHE A 25 -0.112 -9.949 4.388 1.00 0.00 H new ATOM 0 HD2 PHE A 25 -0.768 -6.062 6.000 1.00 0.00 H new ATOM 0 HE1 PHE A 25 -1.549 -10.916 6.126 1.00 0.00 H new ATOM 0 HE2 PHE A 25 -2.198 -7.027 7.747 1.00 0.00 H new ATOM 0 HZ PHE A 25 -2.597 -9.457 7.808 1.00 0.00 H new ATOM 394 N LEU A 26 -0.014 -6.037 0.923 1.00 0.00 N ATOM 395 CA LEU A 26 0.478 -5.113 -0.090 1.00 0.00 C ATOM 396 C LEU A 26 0.859 -3.777 0.532 1.00 0.00 C ATOM 397 O LEU A 26 0.136 -3.241 1.373 1.00 0.00 O ATOM 398 CB LEU A 26 -0.564 -4.897 -1.194 1.00 0.00 C ATOM 399 CG LEU A 26 -0.678 -6.022 -2.231 1.00 0.00 C ATOM 400 CD1 LEU A 26 -1.272 -7.281 -1.618 1.00 0.00 C ATOM 401 CD2 LEU A 26 -1.512 -5.563 -3.416 1.00 0.00 C ATOM 0 H LEU A 26 -1.017 -5.975 1.097 1.00 0.00 H new ATOM 0 HA LEU A 26 1.367 -5.559 -0.535 1.00 0.00 H new ATOM 0 HB2 LEU A 26 -1.539 -4.759 -0.726 1.00 0.00 H new ATOM 0 HB3 LEU A 26 -0.327 -3.970 -1.716 1.00 0.00 H new ATOM 0 HG LEU A 26 0.327 -6.263 -2.579 1.00 0.00 H new ATOM 0 HD11 LEU A 26 -1.339 -8.059 -2.378 1.00 0.00 H new ATOM 0 HD12 LEU A 26 -0.635 -7.624 -0.803 1.00 0.00 H new ATOM 0 HD13 LEU A 26 -2.268 -7.063 -1.233 1.00 0.00 H new ATOM 0 HD21 LEU A 26 -1.585 -6.371 -4.144 1.00 0.00 H new ATOM 0 HD22 LEU A 26 -2.511 -5.291 -3.074 1.00 0.00 H new ATOM 0 HD23 LEU A 26 -1.039 -4.698 -3.880 1.00 0.00 H new ATOM 413 N TYR A 27 1.991 -3.241 0.104 1.00 0.00 N ATOM 414 CA TYR A 27 2.475 -1.960 0.595 1.00 0.00 C ATOM 415 C TYR A 27 2.049 -0.862 -0.372 1.00 0.00 C ATOM 416 O TYR A 27 2.645 -0.697 -1.442 1.00 0.00 O ATOM 417 CB TYR A 27 4.000 -2.002 0.733 1.00 0.00 C ATOM 418 CG TYR A 27 4.605 -0.826 1.464 1.00 0.00 C ATOM 419 CD1 TYR A 27 4.092 -0.395 2.681 1.00 0.00 C ATOM 420 CD2 TYR A 27 5.707 -0.159 0.945 1.00 0.00 C ATOM 421 CE1 TYR A 27 4.656 0.668 3.357 1.00 0.00 C ATOM 422 CE2 TYR A 27 6.279 0.904 1.617 1.00 0.00 C ATOM 423 CZ TYR A 27 5.751 1.313 2.822 1.00 0.00 C ATOM 424 OH TYR A 27 6.317 2.372 3.493 1.00 0.00 O ATOM 0 H TYR A 27 2.597 -3.679 -0.590 1.00 0.00 H new ATOM 0 HA TYR A 27 2.049 -1.751 1.576 1.00 0.00 H new ATOM 0 HB2 TYR A 27 4.278 -2.918 1.255 1.00 0.00 H new ATOM 0 HB3 TYR A 27 4.439 -2.057 -0.263 1.00 0.00 H new ATOM 0 HD1 TYR A 27 3.237 -0.900 3.105 1.00 0.00 H new ATOM 0 HD2 TYR A 27 6.124 -0.476 0.001 1.00 0.00 H new ATOM 0 HE1 TYR A 27 4.242 0.993 4.300 1.00 0.00 H new ATOM 0 HE2 TYR A 27 7.136 1.412 1.200 1.00 0.00 H new ATOM 0 HH TYR A 27 7.080 2.713 2.981 1.00 0.00 H new ATOM 434 N CYS A 28 1.003 -0.138 0.000 1.00 0.00 N ATOM 435 CA CYS A 28 0.465 0.931 -0.831 1.00 0.00 C ATOM 436 C CYS A 28 0.923 2.304 -0.355 1.00 0.00 C ATOM 437 O CYS A 28 1.014 2.557 0.845 1.00 0.00 O ATOM 438 CB CYS A 28 -1.065 0.887 -0.828 1.00 0.00 C ATOM 439 SG CYS A 28 -1.781 -0.604 -1.589 1.00 0.00 S ATOM 0 H CYS A 28 0.506 -0.273 0.880 1.00 0.00 H new ATOM 0 HA CYS A 28 0.842 0.773 -1.842 1.00 0.00 H new ATOM 0 HB2 CYS A 28 -1.416 0.958 0.202 1.00 0.00 H new ATOM 0 HB3 CYS A 28 -1.442 1.764 -1.354 1.00 0.00 H new ATOM 444 N CYS A 29 1.182 3.188 -1.306 1.00 0.00 N ATOM 445 CA CYS A 29 1.598 4.546 -1.004 1.00 0.00 C ATOM 446 C CYS A 29 0.623 5.540 -1.622 1.00 0.00 C ATOM 447 O CYS A 29 0.480 5.602 -2.841 1.00 0.00 O ATOM 448 CB CYS A 29 3.008 4.814 -1.534 1.00 0.00 C ATOM 449 SG CYS A 29 4.331 3.964 -0.615 1.00 0.00 S ATOM 0 H CYS A 29 1.110 2.985 -2.303 1.00 0.00 H new ATOM 0 HA CYS A 29 1.604 4.667 0.079 1.00 0.00 H new ATOM 0 HB2 CYS A 29 3.054 4.509 -2.579 1.00 0.00 H new ATOM 0 HB3 CYS A 29 3.195 5.887 -1.507 1.00 0.00 H new ATOM 454 N PRO A 30 -0.077 6.320 -0.789 1.00 0.00 N ATOM 455 CA PRO A 30 -1.048 7.311 -1.255 1.00 0.00 C ATOM 456 C PRO A 30 -0.366 8.568 -1.788 1.00 0.00 C ATOM 457 O PRO A 30 -0.947 9.321 -2.570 1.00 0.00 O ATOM 458 CB PRO A 30 -1.875 7.640 0.000 1.00 0.00 C ATOM 459 CG PRO A 30 -1.392 6.708 1.067 1.00 0.00 C ATOM 460 CD PRO A 30 -0.004 6.297 0.673 1.00 0.00 C ATOM 0 HA PRO A 30 -1.650 6.932 -2.081 1.00 0.00 H new ATOM 0 HB2 PRO A 30 -1.736 8.679 0.297 1.00 0.00 H new ATOM 0 HB3 PRO A 30 -2.940 7.501 -0.187 1.00 0.00 H new ATOM 0 HG2 PRO A 30 -1.390 7.199 2.040 1.00 0.00 H new ATOM 0 HG3 PRO A 30 -2.046 5.840 1.149 1.00 0.00 H new ATOM 0 HD2 PRO A 30 0.748 6.988 1.054 1.00 0.00 H new ATOM 0 HD3 PRO A 30 0.251 5.307 1.052 1.00 0.00 H new