USER MOD reduce.3.24.130724 H: found=0, std=0, add=276, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 276 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 14 TYR OH : rot 180:sc= 0 USER MOD Single : A 15 SER OG : rot -109:sc= 1.16 USER MOD Single : A 18 SER OG : rot 180:sc= 0 USER MOD Single : A 20 CYS SG : rot 180:sc= -1.12 USER MOD Single : A 23 TYR OH : rot -118:sc= 0.878 USER MOD Single : A 24 TYR OH : rot 180:sc= 0 USER MOD Single : A 32 SER OG : rot -140:sc= 0 USER MOD Single : A 36 THR OG1 : rot 180:sc= 0 USER MOD Single : A 38 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 67 N LEU A 5 7.524 -5.084 1.670 1.00 0.00 N ATOM 68 CA LEU A 5 6.240 -4.577 2.141 1.00 0.00 C ATOM 69 C LEU A 5 5.148 -5.630 1.980 1.00 0.00 C ATOM 70 O LEU A 5 4.653 -5.863 0.878 1.00 0.00 O ATOM 71 CB LEU A 5 5.857 -3.308 1.376 1.00 0.00 C ATOM 72 CG LEU A 5 6.318 -2.000 2.021 1.00 0.00 C ATOM 73 CD1 LEU A 5 6.394 -0.891 0.984 1.00 0.00 C ATOM 74 CD2 LEU A 5 5.382 -1.608 3.155 1.00 0.00 C ATOM 0 HA LEU A 5 6.338 -4.339 3.200 1.00 0.00 H new ATOM 0 HB2 LEU A 5 6.276 -3.367 0.371 1.00 0.00 H new ATOM 0 HB3 LEU A 5 4.773 -3.280 1.268 1.00 0.00 H new ATOM 0 HG LEU A 5 7.315 -2.152 2.434 1.00 0.00 H new ATOM 0 HD11 LEU A 5 6.724 0.032 1.462 1.00 0.00 H new ATOM 0 HD12 LEU A 5 7.103 -1.170 0.205 1.00 0.00 H new ATOM 0 HD13 LEU A 5 5.410 -0.739 0.541 1.00 0.00 H new ATOM 0 HD21 LEU A 5 5.724 -0.675 3.603 1.00 0.00 H new ATOM 0 HD22 LEU A 5 4.373 -1.474 2.764 1.00 0.00 H new ATOM 0 HD23 LEU A 5 5.377 -2.393 3.911 1.00 0.00 H new ATOM 86 N PHE A 6 4.779 -6.265 3.088 1.00 0.00 N ATOM 87 CA PHE A 6 3.745 -7.293 3.070 1.00 0.00 C ATOM 88 C PHE A 6 2.387 -6.704 3.434 1.00 0.00 C ATOM 89 O PHE A 6 2.291 -5.552 3.855 1.00 0.00 O ATOM 90 CB PHE A 6 4.102 -8.421 4.040 1.00 0.00 C ATOM 91 CG PHE A 6 3.447 -9.730 3.704 1.00 0.00 C ATOM 92 CD1 PHE A 6 3.537 -10.258 2.426 1.00 0.00 C ATOM 93 CD2 PHE A 6 2.741 -10.434 4.668 1.00 0.00 C ATOM 94 CE1 PHE A 6 2.936 -11.462 2.114 1.00 0.00 C ATOM 95 CE2 PHE A 6 2.138 -11.639 4.361 1.00 0.00 C ATOM 96 CZ PHE A 6 2.235 -12.153 3.083 1.00 0.00 C ATOM 0 H PHE A 6 5.180 -6.086 4.008 1.00 0.00 H new ATOM 0 HA PHE A 6 3.686 -7.697 2.059 1.00 0.00 H new ATOM 0 HB2 PHE A 6 5.184 -8.556 4.046 1.00 0.00 H new ATOM 0 HB3 PHE A 6 3.812 -8.127 5.049 1.00 0.00 H new ATOM 0 HD1 PHE A 6 4.084 -9.722 1.665 1.00 0.00 H new ATOM 0 HD2 PHE A 6 2.662 -10.036 5.669 1.00 0.00 H new ATOM 0 HE1 PHE A 6 3.014 -11.862 1.114 1.00 0.00 H new ATOM 0 HE2 PHE A 6 1.591 -12.178 5.120 1.00 0.00 H new ATOM 0 HZ PHE A 6 1.763 -13.094 2.841 1.00 0.00 H new ATOM 106 N ARG A 7 1.337 -7.503 3.267 1.00 0.00 N ATOM 107 CA ARG A 7 -0.020 -7.062 3.576 1.00 0.00 C ATOM 108 C ARG A 7 -0.119 -6.572 5.017 1.00 0.00 C ATOM 109 O ARG A 7 0.268 -7.275 5.952 1.00 0.00 O ATOM 110 CB ARG A 7 -1.016 -8.201 3.344 1.00 0.00 C ATOM 111 CG ARG A 7 -0.528 -9.551 3.846 1.00 0.00 C ATOM 112 CD ARG A 7 -1.680 -10.418 4.324 1.00 0.00 C ATOM 113 NE ARG A 7 -2.482 -10.923 3.212 1.00 0.00 N ATOM 114 CZ ARG A 7 -3.301 -11.969 3.303 1.00 0.00 C ATOM 115 NH1 ARG A 7 -3.429 -12.622 4.450 1.00 0.00 N ATOM 116 NH2 ARG A 7 -3.993 -12.362 2.243 1.00 0.00 N ATOM 0 H ARG A 7 1.400 -8.460 2.919 1.00 0.00 H new ATOM 0 HA ARG A 7 -0.265 -6.233 2.911 1.00 0.00 H new ATOM 0 HB2 ARG A 7 -1.956 -7.957 3.840 1.00 0.00 H new ATOM 0 HB3 ARG A 7 -1.228 -8.275 2.277 1.00 0.00 H new ATOM 0 HG2 ARG A 7 0.008 -10.065 3.048 1.00 0.00 H new ATOM 0 HG3 ARG A 7 0.180 -9.403 4.662 1.00 0.00 H new ATOM 0 HD2 ARG A 7 -1.288 -11.257 4.899 1.00 0.00 H new ATOM 0 HD3 ARG A 7 -2.315 -9.840 4.996 1.00 0.00 H new ATOM 0 HE ARG A 7 -2.410 -10.446 2.313 1.00 0.00 H new ATOM 0 HH11 ARG A 7 -2.899 -12.324 5.269 1.00 0.00 H new ATOM 0 HH12 ARG A 7 -4.058 -13.423 4.514 1.00 0.00 H new ATOM 0 HH21 ARG A 7 -3.898 -11.863 1.358 1.00 0.00 H new ATOM 0 HH22 ARG A 7 -4.621 -13.163 2.312 1.00 0.00 H new ATOM 130 N GLY A 8 -0.641 -5.362 5.191 1.00 0.00 N ATOM 131 CA GLY A 8 -0.781 -4.798 6.520 1.00 0.00 C ATOM 132 C GLY A 8 0.456 -4.040 6.961 1.00 0.00 C ATOM 133 O GLY A 8 0.731 -3.930 8.156 1.00 0.00 O ATOM 0 H GLY A 8 -0.970 -4.762 4.434 1.00 0.00 H new ATOM 0 HA2 GLY A 8 -1.640 -4.127 6.538 1.00 0.00 H new ATOM 0 HA3 GLY A 8 -0.986 -5.598 7.231 1.00 0.00 H new ATOM 137 N ALA A 9 1.202 -3.515 5.995 1.00 0.00 N ATOM 138 CA ALA A 9 2.415 -2.764 6.290 1.00 0.00 C ATOM 139 C ALA A 9 2.246 -1.290 5.941 1.00 0.00 C ATOM 140 O ALA A 9 1.361 -0.921 5.170 1.00 0.00 O ATOM 141 CB ALA A 9 3.597 -3.354 5.536 1.00 0.00 C ATOM 0 H ALA A 9 0.987 -3.596 5.001 1.00 0.00 H new ATOM 0 HA ALA A 9 2.607 -2.838 7.360 1.00 0.00 H new ATOM 0 HB1 ALA A 9 4.497 -2.783 5.766 1.00 0.00 H new ATOM 0 HB2 ALA A 9 3.739 -4.392 5.837 1.00 0.00 H new ATOM 0 HB3 ALA A 9 3.403 -3.310 4.464 1.00 0.00 H new ATOM 147 N ARG A 10 3.102 -0.450 6.514 1.00 0.00 N ATOM 148 CA ARG A 10 3.046 0.986 6.265 1.00 0.00 C ATOM 149 C ARG A 10 3.914 1.365 5.069 1.00 0.00 C ATOM 150 O ARG A 10 5.136 1.218 5.103 1.00 0.00 O ATOM 151 CB ARG A 10 3.500 1.757 7.506 1.00 0.00 C ATOM 152 CG ARG A 10 2.529 1.656 8.672 1.00 0.00 C ATOM 153 CD ARG A 10 3.260 1.491 9.995 1.00 0.00 C ATOM 154 NE ARG A 10 2.338 1.444 11.127 1.00 0.00 N ATOM 155 CZ ARG A 10 2.659 0.966 12.326 1.00 0.00 C ATOM 156 NH1 ARG A 10 3.878 0.491 12.555 1.00 0.00 N ATOM 157 NH2 ARG A 10 1.760 0.961 13.301 1.00 0.00 N ATOM 0 H ARG A 10 3.842 -0.739 7.154 1.00 0.00 H new ATOM 0 HA ARG A 10 2.013 1.251 6.039 1.00 0.00 H new ATOM 0 HB2 ARG A 10 4.474 1.382 7.821 1.00 0.00 H new ATOM 0 HB3 ARG A 10 3.632 2.807 7.244 1.00 0.00 H new ATOM 0 HG2 ARG A 10 1.908 2.551 8.708 1.00 0.00 H new ATOM 0 HG3 ARG A 10 1.860 0.810 8.517 1.00 0.00 H new ATOM 0 HD2 ARG A 10 3.851 0.576 9.971 1.00 0.00 H new ATOM 0 HD3 ARG A 10 3.957 2.318 10.129 1.00 0.00 H new ATOM 0 HE ARG A 10 1.392 1.799 10.990 1.00 0.00 H new ATOM 0 HH11 ARG A 10 4.574 0.491 11.809 1.00 0.00 H new ATOM 0 HH12 ARG A 10 4.118 0.126 13.477 1.00 0.00 H new ATOM 0 HH21 ARG A 10 0.822 1.324 13.132 1.00 0.00 H new ATOM 0 HH22 ARG A 10 2.007 0.594 14.220 1.00 0.00 H new ATOM 171 N CYS A 11 3.273 1.858 4.015 1.00 0.00 N ATOM 172 CA CYS A 11 3.983 2.263 2.808 1.00 0.00 C ATOM 173 C CYS A 11 3.499 3.628 2.332 1.00 0.00 C ATOM 174 O CYS A 11 2.297 3.887 2.279 1.00 0.00 O ATOM 175 CB CYS A 11 3.789 1.224 1.702 1.00 0.00 C ATOM 176 SG CYS A 11 2.052 0.973 1.212 1.00 0.00 S ATOM 0 H CYS A 11 2.262 1.987 3.972 1.00 0.00 H new ATOM 0 HA CYS A 11 5.045 2.333 3.044 1.00 0.00 H new ATOM 0 HB2 CYS A 11 4.361 1.530 0.826 1.00 0.00 H new ATOM 0 HB3 CYS A 11 4.202 0.272 2.036 1.00 0.00 H new ATOM 181 N ARG A 12 4.442 4.500 1.991 1.00 0.00 N ATOM 182 CA ARG A 12 4.106 5.840 1.525 1.00 0.00 C ATOM 183 C ARG A 12 4.178 5.928 0.004 1.00 0.00 C ATOM 184 O ARG A 12 4.797 5.088 -0.649 1.00 0.00 O ATOM 185 CB ARG A 12 5.042 6.874 2.157 1.00 0.00 C ATOM 186 CG ARG A 12 6.489 6.746 1.710 1.00 0.00 C ATOM 187 CD ARG A 12 7.340 6.051 2.761 1.00 0.00 C ATOM 188 NE ARG A 12 8.763 6.097 2.430 1.00 0.00 N ATOM 189 CZ ARG A 12 9.673 5.280 2.955 1.00 0.00 C ATOM 190 NH1 ARG A 12 9.316 4.354 3.837 1.00 0.00 N ATOM 191 NH2 ARG A 12 10.946 5.389 2.597 1.00 0.00 N ATOM 0 H ARG A 12 5.442 4.303 2.028 1.00 0.00 H new ATOM 0 HA ARG A 12 3.082 6.054 1.830 1.00 0.00 H new ATOM 0 HB2 ARG A 12 4.683 7.873 1.912 1.00 0.00 H new ATOM 0 HB3 ARG A 12 4.997 6.776 3.242 1.00 0.00 H new ATOM 0 HG2 ARG A 12 6.534 6.186 0.776 1.00 0.00 H new ATOM 0 HG3 ARG A 12 6.897 7.736 1.507 1.00 0.00 H new ATOM 0 HD2 ARG A 12 7.177 6.523 3.730 1.00 0.00 H new ATOM 0 HD3 ARG A 12 7.023 5.012 2.856 1.00 0.00 H new ATOM 0 HE ARG A 12 9.077 6.796 1.757 1.00 0.00 H new ATOM 0 HH11 ARG A 12 8.339 4.265 4.116 1.00 0.00 H new ATOM 0 HH12 ARG A 12 10.019 3.731 4.235 1.00 0.00 H new ATOM 0 HH21 ARG A 12 11.226 6.099 1.920 1.00 0.00 H new ATOM 0 HH22 ARG A 12 11.644 4.763 2.999 1.00 0.00 H new ATOM 205 N VAL A 13 3.532 6.949 -0.552 1.00 0.00 N ATOM 206 CA VAL A 13 3.512 7.154 -1.997 1.00 0.00 C ATOM 207 C VAL A 13 4.921 7.169 -2.583 1.00 0.00 C ATOM 208 O VAL A 13 5.203 6.486 -3.567 1.00 0.00 O ATOM 209 CB VAL A 13 2.812 8.476 -2.371 1.00 0.00 C ATOM 210 CG1 VAL A 13 1.313 8.374 -2.155 1.00 0.00 C ATOM 211 CG2 VAL A 13 3.388 9.639 -1.575 1.00 0.00 C ATOM 0 H VAL A 13 3.014 7.649 -0.022 1.00 0.00 H new ATOM 0 HA VAL A 13 2.955 6.316 -2.416 1.00 0.00 H new ATOM 0 HB VAL A 13 2.993 8.663 -3.429 1.00 0.00 H new ATOM 0 HG11 VAL A 13 0.841 9.319 -2.426 1.00 0.00 H new ATOM 0 HG12 VAL A 13 0.909 7.575 -2.777 1.00 0.00 H new ATOM 0 HG13 VAL A 13 1.111 8.155 -1.107 1.00 0.00 H new ATOM 0 HG21 VAL A 13 2.878 10.560 -1.856 1.00 0.00 H new ATOM 0 HG22 VAL A 13 3.246 9.457 -0.510 1.00 0.00 H new ATOM 0 HG23 VAL A 13 4.453 9.734 -1.788 1.00 0.00 H new ATOM 221 N TYR A 14 5.794 7.968 -1.980 1.00 0.00 N ATOM 222 CA TYR A 14 7.170 8.096 -2.446 1.00 0.00 C ATOM 223 C TYR A 14 8.095 7.091 -1.762 1.00 0.00 C ATOM 224 O TYR A 14 9.298 7.325 -1.645 1.00 0.00 O ATOM 225 CB TYR A 14 7.660 9.524 -2.202 1.00 0.00 C ATOM 226 CG TYR A 14 6.600 10.566 -2.486 1.00 0.00 C ATOM 227 CD1 TYR A 14 6.006 10.653 -3.739 1.00 0.00 C ATOM 228 CD2 TYR A 14 6.181 11.447 -1.498 1.00 0.00 C ATOM 229 CE1 TYR A 14 5.025 11.590 -4.000 1.00 0.00 C ATOM 230 CE2 TYR A 14 5.201 12.388 -1.751 1.00 0.00 C ATOM 231 CZ TYR A 14 4.626 12.456 -3.003 1.00 0.00 C ATOM 232 OH TYR A 14 3.649 13.391 -3.259 1.00 0.00 O ATOM 0 H TYR A 14 5.572 8.539 -1.164 1.00 0.00 H new ATOM 0 HA TYR A 14 7.190 7.879 -3.514 1.00 0.00 H new ATOM 0 HB2 TYR A 14 7.987 9.619 -1.167 1.00 0.00 H new ATOM 0 HB3 TYR A 14 8.530 9.717 -2.830 1.00 0.00 H new ATOM 0 HD1 TYR A 14 6.316 9.977 -4.522 1.00 0.00 H new ATOM 0 HD2 TYR A 14 6.628 11.396 -0.516 1.00 0.00 H new ATOM 0 HE1 TYR A 14 4.573 11.644 -4.979 1.00 0.00 H new ATOM 0 HE2 TYR A 14 4.887 13.067 -0.972 1.00 0.00 H new ATOM 0 HH TYR A 14 3.484 13.921 -2.451 1.00 0.00 H new ATOM 242 N SER A 15 7.533 5.972 -1.313 1.00 0.00 N ATOM 243 CA SER A 15 8.317 4.939 -0.647 1.00 0.00 C ATOM 244 C SER A 15 9.356 4.351 -1.594 1.00 0.00 C ATOM 245 O SER A 15 9.368 4.657 -2.787 1.00 0.00 O ATOM 246 CB SER A 15 7.401 3.830 -0.126 1.00 0.00 C ATOM 247 OG SER A 15 6.560 3.337 -1.155 1.00 0.00 O ATOM 0 H SER A 15 6.539 5.759 -1.399 1.00 0.00 H new ATOM 0 HA SER A 15 8.836 5.398 0.195 1.00 0.00 H new ATOM 0 HB2 SER A 15 8.003 3.016 0.277 1.00 0.00 H new ATOM 0 HB3 SER A 15 6.792 4.212 0.694 1.00 0.00 H new ATOM 0 HG SER A 15 5.637 3.620 -0.987 1.00 0.00 H new ATOM 253 N GLY A 16 10.228 3.504 -1.057 1.00 0.00 N ATOM 254 CA GLY A 16 11.258 2.886 -1.870 1.00 0.00 C ATOM 255 C GLY A 16 10.684 1.981 -2.944 1.00 0.00 C ATOM 256 O GLY A 16 9.841 2.404 -3.734 1.00 0.00 O ATOM 0 H GLY A 16 10.239 3.235 -0.073 1.00 0.00 H new ATOM 0 HA2 GLY A 16 11.862 3.663 -2.339 1.00 0.00 H new ATOM 0 HA3 GLY A 16 11.924 2.308 -1.230 1.00 0.00 H new ATOM 260 N ARG A 17 11.142 0.735 -2.971 1.00 0.00 N ATOM 261 CA ARG A 17 10.667 -0.231 -3.956 1.00 0.00 C ATOM 262 C ARG A 17 9.180 -0.510 -3.769 1.00 0.00 C ATOM 263 O ARG A 17 8.592 -0.140 -2.753 1.00 0.00 O ATOM 264 CB ARG A 17 11.461 -1.533 -3.847 1.00 0.00 C ATOM 265 CG ARG A 17 11.680 -2.225 -5.183 1.00 0.00 C ATOM 266 CD ARG A 17 12.833 -3.213 -5.116 1.00 0.00 C ATOM 267 NE ARG A 17 14.105 -2.596 -5.486 1.00 0.00 N ATOM 268 CZ ARG A 17 15.290 -3.174 -5.305 1.00 0.00 C ATOM 269 NH1 ARG A 17 15.371 -4.381 -4.760 1.00 0.00 N ATOM 270 NH2 ARG A 17 16.397 -2.544 -5.671 1.00 0.00 N ATOM 0 H ARG A 17 11.840 0.370 -2.324 1.00 0.00 H new ATOM 0 HA ARG A 17 10.816 0.194 -4.948 1.00 0.00 H new ATOM 0 HB2 ARG A 17 12.429 -1.322 -3.394 1.00 0.00 H new ATOM 0 HB3 ARG A 17 10.937 -2.214 -3.176 1.00 0.00 H new ATOM 0 HG2 ARG A 17 10.769 -2.746 -5.477 1.00 0.00 H new ATOM 0 HG3 ARG A 17 11.883 -1.479 -5.951 1.00 0.00 H new ATOM 0 HD2 ARG A 17 12.906 -3.617 -4.106 1.00 0.00 H new ATOM 0 HD3 ARG A 17 12.630 -4.052 -5.781 1.00 0.00 H new ATOM 0 HE ARG A 17 14.083 -1.668 -5.908 1.00 0.00 H new ATOM 0 HH11 ARG A 17 14.522 -4.871 -4.477 1.00 0.00 H new ATOM 0 HH12 ARG A 17 16.282 -4.819 -4.624 1.00 0.00 H new ATOM 0 HH21 ARG A 17 16.341 -1.616 -6.091 1.00 0.00 H new ATOM 0 HH22 ARG A 17 17.305 -2.987 -5.532 1.00 0.00 H new ATOM 284 N SER A 18 8.578 -1.168 -4.754 1.00 0.00 N ATOM 285 CA SER A 18 7.159 -1.498 -4.698 1.00 0.00 C ATOM 286 C SER A 18 6.891 -2.568 -3.645 1.00 0.00 C ATOM 287 O SER A 18 7.815 -3.062 -2.998 1.00 0.00 O ATOM 288 CB SER A 18 6.671 -1.977 -6.066 1.00 0.00 C ATOM 289 OG SER A 18 7.124 -1.120 -7.099 1.00 0.00 O ATOM 0 H SER A 18 9.051 -1.483 -5.601 1.00 0.00 H new ATOM 0 HA SER A 18 6.612 -0.597 -4.421 1.00 0.00 H new ATOM 0 HB2 SER A 18 7.028 -2.991 -6.248 1.00 0.00 H new ATOM 0 HB3 SER A 18 5.582 -2.016 -6.074 1.00 0.00 H new ATOM 0 HG SER A 18 6.800 -1.449 -7.963 1.00 0.00 H new ATOM 295 N CYS A 19 5.622 -2.924 -3.478 1.00 0.00 N ATOM 296 CA CYS A 19 5.233 -3.937 -2.503 1.00 0.00 C ATOM 297 C CYS A 19 5.699 -5.320 -2.943 1.00 0.00 C ATOM 298 O CYS A 19 6.289 -5.477 -4.013 1.00 0.00 O ATOM 299 CB CYS A 19 3.716 -3.934 -2.311 1.00 0.00 C ATOM 300 SG CYS A 19 3.134 -2.809 -1.000 1.00 0.00 S ATOM 0 H CYS A 19 4.845 -2.526 -4.005 1.00 0.00 H new ATOM 0 HA CYS A 19 5.712 -3.696 -1.554 1.00 0.00 H new ATOM 0 HB2 CYS A 19 3.242 -3.654 -3.252 1.00 0.00 H new ATOM 0 HB3 CYS A 19 3.388 -4.947 -2.078 1.00 0.00 H new ATOM 305 N CYS A 20 5.432 -6.321 -2.111 1.00 0.00 N ATOM 306 CA CYS A 20 5.825 -7.692 -2.413 1.00 0.00 C ATOM 307 C CYS A 20 5.065 -8.222 -3.625 1.00 0.00 C ATOM 308 O CYS A 20 4.115 -7.596 -4.096 1.00 0.00 O ATOM 309 CB CYS A 20 5.572 -8.595 -1.205 1.00 0.00 C ATOM 310 SG CYS A 20 6.492 -8.108 0.292 1.00 0.00 S ATOM 0 H CYS A 20 4.945 -6.208 -1.222 1.00 0.00 H new ATOM 0 HA CYS A 20 6.890 -7.695 -2.644 1.00 0.00 H new ATOM 0 HB2 CYS A 20 4.505 -8.593 -0.980 1.00 0.00 H new ATOM 0 HB3 CYS A 20 5.841 -9.618 -1.467 1.00 0.00 H new ATOM 0 HG CYS A 20 6.211 -8.929 1.260 1.00 0.00 H new ATOM 315 N PHE A 21 5.489 -9.378 -4.125 1.00 0.00 N ATOM 316 CA PHE A 21 4.848 -9.991 -5.283 1.00 0.00 C ATOM 317 C PHE A 21 3.391 -10.327 -4.983 1.00 0.00 C ATOM 318 O PHE A 21 3.098 -11.151 -4.118 1.00 0.00 O ATOM 319 CB PHE A 21 5.602 -11.256 -5.699 1.00 0.00 C ATOM 320 CG PHE A 21 6.585 -11.029 -6.812 1.00 0.00 C ATOM 321 CD1 PHE A 21 7.840 -10.505 -6.548 1.00 0.00 C ATOM 322 CD2 PHE A 21 6.253 -11.341 -8.121 1.00 0.00 C ATOM 323 CE1 PHE A 21 8.747 -10.295 -7.571 1.00 0.00 C ATOM 324 CE2 PHE A 21 7.156 -11.133 -9.147 1.00 0.00 C ATOM 325 CZ PHE A 21 8.404 -10.610 -8.872 1.00 0.00 C ATOM 0 H PHE A 21 6.273 -9.909 -3.747 1.00 0.00 H new ATOM 0 HA PHE A 21 4.875 -9.275 -6.104 1.00 0.00 H new ATOM 0 HB2 PHE A 21 6.131 -11.655 -4.834 1.00 0.00 H new ATOM 0 HB3 PHE A 21 4.882 -12.013 -6.010 1.00 0.00 H new ATOM 0 HD1 PHE A 21 8.113 -10.258 -5.533 1.00 0.00 H new ATOM 0 HD2 PHE A 21 5.279 -11.751 -8.342 1.00 0.00 H new ATOM 0 HE1 PHE A 21 9.722 -9.885 -7.353 1.00 0.00 H new ATOM 0 HE2 PHE A 21 6.885 -11.379 -10.163 1.00 0.00 H new ATOM 0 HZ PHE A 21 9.111 -10.447 -9.672 1.00 0.00 H new ATOM 335 N GLY A 22 2.481 -9.680 -5.703 1.00 0.00 N ATOM 336 CA GLY A 22 1.065 -9.921 -5.500 1.00 0.00 C ATOM 337 C GLY A 22 0.443 -8.949 -4.513 1.00 0.00 C ATOM 338 O GLY A 22 -0.620 -9.219 -3.954 1.00 0.00 O ATOM 0 H GLY A 22 2.699 -8.992 -6.424 1.00 0.00 H new ATOM 0 HA2 GLY A 22 0.546 -9.844 -6.456 1.00 0.00 H new ATOM 0 HA3 GLY A 22 0.921 -10.940 -5.140 1.00 0.00 H new ATOM 342 N TYR A 23 1.106 -7.816 -4.301 1.00 0.00 N ATOM 343 CA TYR A 23 0.610 -6.803 -3.376 1.00 0.00 C ATOM 344 C TYR A 23 0.832 -5.402 -3.935 1.00 0.00 C ATOM 345 O TYR A 23 1.753 -5.174 -4.720 1.00 0.00 O ATOM 346 CB TYR A 23 1.301 -6.939 -2.018 1.00 0.00 C ATOM 347 CG TYR A 23 0.943 -8.211 -1.282 1.00 0.00 C ATOM 348 CD1 TYR A 23 -0.214 -8.291 -0.517 1.00 0.00 C ATOM 349 CD2 TYR A 23 1.761 -9.330 -1.352 1.00 0.00 C ATOM 350 CE1 TYR A 23 -0.544 -9.451 0.158 1.00 0.00 C ATOM 351 CE2 TYR A 23 1.438 -10.495 -0.680 1.00 0.00 C ATOM 352 CZ TYR A 23 0.284 -10.549 0.073 1.00 0.00 C ATOM 353 OH TYR A 23 -0.041 -11.706 0.743 1.00 0.00 O ATOM 0 H TYR A 23 1.987 -7.577 -4.757 1.00 0.00 H new ATOM 0 HA TYR A 23 -0.461 -6.958 -3.247 1.00 0.00 H new ATOM 0 HB2 TYR A 23 2.381 -6.905 -2.164 1.00 0.00 H new ATOM 0 HB3 TYR A 23 1.036 -6.083 -1.397 1.00 0.00 H new ATOM 0 HD1 TYR A 23 -0.866 -7.433 -0.449 1.00 0.00 H new ATOM 0 HD2 TYR A 23 2.665 -9.290 -1.941 1.00 0.00 H new ATOM 0 HE1 TYR A 23 -1.447 -9.497 0.749 1.00 0.00 H new ATOM 0 HE2 TYR A 23 2.086 -11.357 -0.745 1.00 0.00 H new ATOM 0 HH TYR A 23 0.652 -11.906 1.406 1.00 0.00 H new ATOM 363 N TYR A 24 -0.017 -4.465 -3.526 1.00 0.00 N ATOM 364 CA TYR A 24 0.087 -3.086 -3.987 1.00 0.00 C ATOM 365 C TYR A 24 0.017 -2.112 -2.815 1.00 0.00 C ATOM 366 O TYR A 24 -0.378 -2.483 -1.710 1.00 0.00 O ATOM 367 CB TYR A 24 -1.025 -2.776 -4.992 1.00 0.00 C ATOM 368 CG TYR A 24 -2.415 -2.835 -4.398 1.00 0.00 C ATOM 369 CD1 TYR A 24 -2.872 -1.833 -3.551 1.00 0.00 C ATOM 370 CD2 TYR A 24 -3.270 -3.893 -4.683 1.00 0.00 C ATOM 371 CE1 TYR A 24 -4.141 -1.882 -3.006 1.00 0.00 C ATOM 372 CE2 TYR A 24 -4.541 -3.949 -4.142 1.00 0.00 C ATOM 373 CZ TYR A 24 -4.970 -2.941 -3.304 1.00 0.00 C ATOM 374 OH TYR A 24 -6.235 -2.995 -2.764 1.00 0.00 O ATOM 0 H TYR A 24 -0.785 -4.636 -2.876 1.00 0.00 H new ATOM 0 HA TYR A 24 1.053 -2.966 -4.477 1.00 0.00 H new ATOM 0 HB2 TYR A 24 -0.859 -1.783 -5.409 1.00 0.00 H new ATOM 0 HB3 TYR A 24 -0.963 -3.483 -5.819 1.00 0.00 H new ATOM 0 HD1 TYR A 24 -2.224 -1.002 -3.314 1.00 0.00 H new ATOM 0 HD2 TYR A 24 -2.936 -4.684 -5.338 1.00 0.00 H new ATOM 0 HE1 TYR A 24 -4.481 -1.094 -2.350 1.00 0.00 H new ATOM 0 HE2 TYR A 24 -5.194 -4.777 -4.374 1.00 0.00 H new ATOM 0 HH TYR A 24 -6.689 -3.806 -3.075 1.00 0.00 H new ATOM 384 N CYS A 25 0.402 -0.864 -3.065 1.00 0.00 N ATOM 385 CA CYS A 25 0.381 0.165 -2.031 1.00 0.00 C ATOM 386 C CYS A 25 -0.562 1.300 -2.414 1.00 0.00 C ATOM 387 O CYS A 25 -0.357 1.979 -3.419 1.00 0.00 O ATOM 388 CB CYS A 25 1.791 0.713 -1.800 1.00 0.00 C ATOM 389 SG CYS A 25 1.885 2.012 -0.524 1.00 0.00 S ATOM 0 H CYS A 25 0.732 -0.541 -3.974 1.00 0.00 H new ATOM 0 HA CYS A 25 0.019 -0.288 -1.108 1.00 0.00 H new ATOM 0 HB2 CYS A 25 2.447 -0.110 -1.515 1.00 0.00 H new ATOM 0 HB3 CYS A 25 2.172 1.113 -2.739 1.00 0.00 H new ATOM 394 N ARG A 26 -1.598 1.500 -1.605 1.00 0.00 N ATOM 395 CA ARG A 26 -2.574 2.553 -1.859 1.00 0.00 C ATOM 396 C ARG A 26 -2.636 3.533 -0.692 1.00 0.00 C ATOM 397 O ARG A 26 -2.489 3.144 0.467 1.00 0.00 O ATOM 398 CB ARG A 26 -3.957 1.946 -2.103 1.00 0.00 C ATOM 399 CG ARG A 26 -4.146 1.409 -3.512 1.00 0.00 C ATOM 400 CD ARG A 26 -5.564 0.910 -3.732 1.00 0.00 C ATOM 401 NE ARG A 26 -5.680 0.103 -4.944 1.00 0.00 N ATOM 402 CZ ARG A 26 -6.739 -0.649 -5.236 1.00 0.00 C ATOM 403 NH1 ARG A 26 -7.775 -0.700 -4.406 1.00 0.00 N ATOM 404 NH2 ARG A 26 -6.763 -1.353 -6.359 1.00 0.00 N ATOM 0 H ARG A 26 -1.783 0.947 -0.768 1.00 0.00 H new ATOM 0 HA ARG A 26 -2.260 3.097 -2.750 1.00 0.00 H new ATOM 0 HB2 ARG A 26 -4.121 1.138 -1.390 1.00 0.00 H new ATOM 0 HB3 ARG A 26 -4.716 2.703 -1.907 1.00 0.00 H new ATOM 0 HG2 ARG A 26 -3.919 2.193 -4.235 1.00 0.00 H new ATOM 0 HG3 ARG A 26 -3.441 0.597 -3.690 1.00 0.00 H new ATOM 0 HD2 ARG A 26 -5.877 0.319 -2.872 1.00 0.00 H new ATOM 0 HD3 ARG A 26 -6.242 1.761 -3.797 1.00 0.00 H new ATOM 0 HE ARG A 26 -4.904 0.116 -5.606 1.00 0.00 H new ATOM 0 HH11 ARG A 26 -7.762 -0.161 -3.540 1.00 0.00 H new ATOM 0 HH12 ARG A 26 -8.584 -1.278 -4.635 1.00 0.00 H new ATOM 0 HH21 ARG A 26 -5.970 -1.319 -7.000 1.00 0.00 H new ATOM 0 HH22 ARG A 26 -7.574 -1.929 -6.583 1.00 0.00 H new ATOM 418 N ARG A 27 -2.856 4.805 -1.006 1.00 0.00 N ATOM 419 CA ARG A 27 -2.939 5.841 0.015 1.00 0.00 C ATOM 420 C ARG A 27 -4.288 5.797 0.725 1.00 0.00 C ATOM 421 O ARG A 27 -5.131 4.952 0.425 1.00 0.00 O ATOM 422 CB ARG A 27 -2.723 7.221 -0.611 1.00 0.00 C ATOM 423 CG ARG A 27 -3.772 7.588 -1.648 1.00 0.00 C ATOM 424 CD ARG A 27 -3.218 8.553 -2.684 1.00 0.00 C ATOM 425 NE ARG A 27 -1.972 8.069 -3.273 1.00 0.00 N ATOM 426 CZ ARG A 27 -1.903 7.051 -4.128 1.00 0.00 C ATOM 427 NH1 ARG A 27 -3.004 6.409 -4.498 1.00 0.00 N ATOM 428 NH2 ARG A 27 -0.729 6.674 -4.616 1.00 0.00 N ATOM 0 H ARG A 27 -2.980 5.143 -1.960 1.00 0.00 H new ATOM 0 HA ARG A 27 -2.156 5.657 0.750 1.00 0.00 H new ATOM 0 HB2 ARG A 27 -2.725 7.973 0.178 1.00 0.00 H new ATOM 0 HB3 ARG A 27 -1.738 7.250 -1.077 1.00 0.00 H new ATOM 0 HG2 ARG A 27 -4.127 6.684 -2.144 1.00 0.00 H new ATOM 0 HG3 ARG A 27 -4.632 8.038 -1.153 1.00 0.00 H new ATOM 0 HD2 ARG A 27 -3.957 8.703 -3.471 1.00 0.00 H new ATOM 0 HD3 ARG A 27 -3.046 9.524 -2.219 1.00 0.00 H new ATOM 0 HE ARG A 27 -1.104 8.538 -3.014 1.00 0.00 H new ATOM 0 HH11 ARG A 27 -3.910 6.695 -4.127 1.00 0.00 H new ATOM 0 HH12 ARG A 27 -2.944 5.630 -5.154 1.00 0.00 H new ATOM 0 HH21 ARG A 27 0.121 7.164 -4.336 1.00 0.00 H new ATOM 0 HH22 ARG A 27 -0.676 5.894 -5.271 1.00 0.00 H new ATOM 442 N ASP A 28 -4.486 6.714 1.667 1.00 0.00 N ATOM 443 CA ASP A 28 -5.733 6.781 2.418 1.00 0.00 C ATOM 444 C ASP A 28 -6.833 7.436 1.591 1.00 0.00 C ATOM 445 O ASP A 28 -7.935 6.901 1.468 1.00 0.00 O ATOM 446 CB ASP A 28 -5.528 7.557 3.720 1.00 0.00 C ATOM 447 CG ASP A 28 -4.891 6.710 4.804 1.00 0.00 C ATOM 448 OD1 ASP A 28 -5.436 5.630 5.111 1.00 0.00 O ATOM 449 OD2 ASP A 28 -3.845 7.128 5.345 1.00 0.00 O ATOM 0 H ASP A 28 -3.798 7.421 1.928 1.00 0.00 H new ATOM 0 HA ASP A 28 -6.039 5.762 2.654 1.00 0.00 H new ATOM 0 HB2 ASP A 28 -4.900 8.427 3.526 1.00 0.00 H new ATOM 0 HB3 ASP A 28 -6.490 7.930 4.072 1.00 0.00 H new ATOM 454 N PHE A 29 -6.527 8.599 1.027 1.00 0.00 N ATOM 455 CA PHE A 29 -7.489 9.332 0.212 1.00 0.00 C ATOM 456 C PHE A 29 -6.778 10.334 -0.695 1.00 0.00 C ATOM 457 O PHE A 29 -5.632 10.704 -0.444 1.00 0.00 O ATOM 458 CB PHE A 29 -8.498 10.060 1.104 1.00 0.00 C ATOM 459 CG PHE A 29 -7.886 10.667 2.337 1.00 0.00 C ATOM 460 CD1 PHE A 29 -7.039 11.758 2.240 1.00 0.00 C ATOM 461 CD2 PHE A 29 -8.161 10.145 3.591 1.00 0.00 C ATOM 462 CE1 PHE A 29 -6.476 12.318 3.371 1.00 0.00 C ATOM 463 CE2 PHE A 29 -7.601 10.701 4.724 1.00 0.00 C ATOM 464 CZ PHE A 29 -6.757 11.789 4.615 1.00 0.00 C ATOM 0 H PHE A 29 -5.619 9.055 1.119 1.00 0.00 H new ATOM 0 HA PHE A 29 -8.021 8.614 -0.413 1.00 0.00 H new ATOM 0 HB2 PHE A 29 -8.982 10.846 0.524 1.00 0.00 H new ATOM 0 HB3 PHE A 29 -9.277 9.359 1.403 1.00 0.00 H new ATOM 0 HD1 PHE A 29 -6.816 12.176 1.270 1.00 0.00 H new ATOM 0 HD2 PHE A 29 -8.820 9.294 3.683 1.00 0.00 H new ATOM 0 HE1 PHE A 29 -5.817 13.169 3.282 1.00 0.00 H new ATOM 0 HE2 PHE A 29 -7.823 10.285 5.696 1.00 0.00 H new ATOM 0 HZ PHE A 29 -6.318 12.225 5.500 1.00 0.00 H new ATOM 474 N PRO A 30 -7.453 10.790 -1.764 1.00 0.00 N ATOM 475 CA PRO A 30 -6.882 11.756 -2.705 1.00 0.00 C ATOM 476 C PRO A 30 -6.329 12.987 -1.997 1.00 0.00 C ATOM 477 O PRO A 30 -7.066 13.924 -1.691 1.00 0.00 O ATOM 478 CB PRO A 30 -8.065 12.139 -3.610 1.00 0.00 C ATOM 479 CG PRO A 30 -9.281 11.597 -2.934 1.00 0.00 C ATOM 480 CD PRO A 30 -8.820 10.410 -2.140 1.00 0.00 C ATOM 0 HA PRO A 30 -6.039 11.336 -3.254 1.00 0.00 H new ATOM 0 HB2 PRO A 30 -8.133 13.220 -3.730 1.00 0.00 H new ATOM 0 HB3 PRO A 30 -7.949 11.714 -4.607 1.00 0.00 H new ATOM 0 HG2 PRO A 30 -9.734 12.347 -2.286 1.00 0.00 H new ATOM 0 HG3 PRO A 30 -10.037 11.308 -3.664 1.00 0.00 H new ATOM 0 HD2 PRO A 30 -9.448 10.238 -1.266 1.00 0.00 H new ATOM 0 HD3 PRO A 30 -8.839 9.494 -2.731 1.00 0.00 H new ATOM 488 N GLY A 31 -5.026 12.976 -1.736 1.00 0.00 N ATOM 489 CA GLY A 31 -4.394 14.094 -1.060 1.00 0.00 C ATOM 490 C GLY A 31 -3.444 13.650 0.037 1.00 0.00 C ATOM 491 O GLY A 31 -2.556 14.401 0.438 1.00 0.00 O ATOM 0 H GLY A 31 -4.396 12.212 -1.981 1.00 0.00 H new ATOM 0 HA2 GLY A 31 -3.848 14.693 -1.789 1.00 0.00 H new ATOM 0 HA3 GLY A 31 -5.163 14.737 -0.632 1.00 0.00 H new ATOM 495 N SER A 32 -3.630 12.424 0.522 1.00 0.00 N ATOM 496 CA SER A 32 -2.781 11.885 1.577 1.00 0.00 C ATOM 497 C SER A 32 -1.375 11.609 1.053 1.00 0.00 C ATOM 498 O SER A 32 -1.104 11.770 -0.137 1.00 0.00 O ATOM 499 CB SER A 32 -3.388 10.599 2.141 1.00 0.00 C ATOM 500 OG SER A 32 -3.188 10.512 3.542 1.00 0.00 O ATOM 0 H SER A 32 -4.360 11.788 0.201 1.00 0.00 H new ATOM 0 HA SER A 32 -2.715 12.627 2.373 1.00 0.00 H new ATOM 0 HB2 SER A 32 -4.455 10.570 1.920 1.00 0.00 H new ATOM 0 HB3 SER A 32 -2.937 9.735 1.652 1.00 0.00 H new ATOM 0 HG SER A 32 -2.969 9.588 3.784 1.00 0.00 H new ATOM 506 N ILE A 33 -0.483 11.199 1.948 1.00 0.00 N ATOM 507 CA ILE A 33 0.894 10.907 1.573 1.00 0.00 C ATOM 508 C ILE A 33 1.258 9.455 1.878 1.00 0.00 C ATOM 509 O ILE A 33 1.838 8.764 1.040 1.00 0.00 O ATOM 510 CB ILE A 33 1.882 11.850 2.290 1.00 0.00 C ATOM 511 CG1 ILE A 33 3.307 11.623 1.778 1.00 0.00 C ATOM 512 CG2 ILE A 33 1.813 11.656 3.798 1.00 0.00 C ATOM 513 CD1 ILE A 33 4.294 12.664 2.260 1.00 0.00 C ATOM 0 H ILE A 33 -0.689 11.062 2.937 1.00 0.00 H new ATOM 0 HA ILE A 33 0.972 11.069 0.498 1.00 0.00 H new ATOM 0 HB ILE A 33 1.598 12.879 2.068 1.00 0.00 H new ATOM 0 HG12 ILE A 33 3.646 10.637 2.096 1.00 0.00 H new ATOM 0 HG13 ILE A 33 3.297 11.620 0.688 1.00 0.00 H new ATOM 0 HG21 ILE A 33 2.518 12.331 4.284 1.00 0.00 H new ATOM 0 HG22 ILE A 33 0.803 11.873 4.147 1.00 0.00 H new ATOM 0 HG23 ILE A 33 2.068 10.625 4.044 1.00 0.00 H new ATOM 0 HD11 ILE A 33 5.283 12.441 1.859 1.00 0.00 H new ATOM 0 HD12 ILE A 33 3.978 13.650 1.919 1.00 0.00 H new ATOM 0 HD13 ILE A 33 4.333 12.652 3.349 1.00 0.00 H new ATOM 525 N PHE A 34 0.912 8.995 3.078 1.00 0.00 N ATOM 526 CA PHE A 34 1.204 7.622 3.483 1.00 0.00 C ATOM 527 C PHE A 34 -0.046 6.751 3.401 1.00 0.00 C ATOM 528 O PHE A 34 -1.168 7.247 3.506 1.00 0.00 O ATOM 529 CB PHE A 34 1.769 7.588 4.907 1.00 0.00 C ATOM 530 CG PHE A 34 3.235 7.920 4.994 1.00 0.00 C ATOM 531 CD1 PHE A 34 3.827 8.784 4.086 1.00 0.00 C ATOM 532 CD2 PHE A 34 4.021 7.367 5.994 1.00 0.00 C ATOM 533 CE1 PHE A 34 5.173 9.088 4.172 1.00 0.00 C ATOM 534 CE2 PHE A 34 5.367 7.667 6.084 1.00 0.00 C ATOM 535 CZ PHE A 34 5.944 8.529 5.171 1.00 0.00 C ATOM 0 H PHE A 34 0.431 9.551 3.785 1.00 0.00 H new ATOM 0 HA PHE A 34 1.951 7.224 2.796 1.00 0.00 H new ATOM 0 HB2 PHE A 34 1.211 8.291 5.525 1.00 0.00 H new ATOM 0 HB3 PHE A 34 1.606 6.596 5.327 1.00 0.00 H new ATOM 0 HD1 PHE A 34 3.230 9.225 3.302 1.00 0.00 H new ATOM 0 HD2 PHE A 34 3.576 6.694 6.711 1.00 0.00 H new ATOM 0 HE1 PHE A 34 5.621 9.763 3.458 1.00 0.00 H new ATOM 0 HE2 PHE A 34 5.967 7.228 6.867 1.00 0.00 H new ATOM 0 HZ PHE A 34 6.996 8.765 5.239 1.00 0.00 H new ATOM 545 N GLY A 35 0.156 5.450 3.211 1.00 0.00 N ATOM 546 CA GLY A 35 -0.964 4.531 3.117 1.00 0.00 C ATOM 547 C GLY A 35 -0.619 3.141 3.618 1.00 0.00 C ATOM 548 O GLY A 35 0.276 2.976 4.446 1.00 0.00 O ATOM 0 H GLY A 35 1.075 5.016 3.121 1.00 0.00 H new ATOM 0 HA2 GLY A 35 -1.802 4.924 3.693 1.00 0.00 H new ATOM 0 HA3 GLY A 35 -1.292 4.469 2.080 1.00 0.00 H new ATOM 552 N THR A 36 -1.333 2.139 3.112 1.00 0.00 N ATOM 553 CA THR A 36 -1.100 0.757 3.510 1.00 0.00 C ATOM 554 C THR A 36 -1.024 -0.155 2.290 1.00 0.00 C ATOM 555 O THR A 36 -1.603 0.141 1.244 1.00 0.00 O ATOM 556 CB THR A 36 -2.210 0.281 4.449 1.00 0.00 C ATOM 557 OG1 THR A 36 -2.497 1.266 5.427 1.00 0.00 O ATOM 558 CG2 THR A 36 -1.871 -1.003 5.176 1.00 0.00 C ATOM 0 H THR A 36 -2.078 2.260 2.425 1.00 0.00 H new ATOM 0 HA THR A 36 -0.146 0.712 4.035 1.00 0.00 H new ATOM 0 HB THR A 36 -3.072 0.099 3.807 1.00 0.00 H new ATOM 0 HG1 THR A 36 -3.210 0.944 6.017 1.00 0.00 H new ATOM 0 HG21 THR A 36 -2.701 -1.284 5.825 1.00 0.00 H new ATOM 0 HG22 THR A 36 -1.694 -1.796 4.450 1.00 0.00 H new ATOM 0 HG23 THR A 36 -0.974 -0.855 5.778 1.00 0.00 H new ATOM 566 N CYS A 37 -0.304 -1.264 2.429 1.00 0.00 N ATOM 567 CA CYS A 37 -0.150 -2.218 1.336 1.00 0.00 C ATOM 568 C CYS A 37 -1.213 -3.311 1.409 1.00 0.00 C ATOM 569 O CYS A 37 -1.406 -3.936 2.452 1.00 0.00 O ATOM 570 CB CYS A 37 1.244 -2.845 1.373 1.00 0.00 C ATOM 571 SG CYS A 37 1.646 -3.849 -0.094 1.00 0.00 S ATOM 0 H CYS A 37 0.182 -1.524 3.287 1.00 0.00 H new ATOM 0 HA CYS A 37 -0.275 -1.678 0.397 1.00 0.00 H new ATOM 0 HB2 CYS A 37 1.985 -2.052 1.472 1.00 0.00 H new ATOM 0 HB3 CYS A 37 1.326 -3.470 2.262 1.00 0.00 H new ATOM 576 N SER A 38 -1.900 -3.537 0.292 1.00 0.00 N ATOM 577 CA SER A 38 -2.941 -4.556 0.228 1.00 0.00 C ATOM 578 C SER A 38 -2.741 -5.463 -0.984 1.00 0.00 C ATOM 579 O SER A 38 -2.190 -5.042 -2.001 1.00 0.00 O ATOM 580 CB SER A 38 -4.322 -3.900 0.162 1.00 0.00 C ATOM 581 OG SER A 38 -4.422 -2.828 1.084 1.00 0.00 O ATOM 0 H SER A 38 -1.754 -3.028 -0.580 1.00 0.00 H new ATOM 0 HA SER A 38 -2.876 -5.163 1.131 1.00 0.00 H new ATOM 0 HB2 SER A 38 -4.506 -3.534 -0.848 1.00 0.00 H new ATOM 0 HB3 SER A 38 -5.091 -4.642 0.377 1.00 0.00 H new ATOM 0 HG SER A 38 -5.313 -2.424 1.021 1.00 0.00 H new ATOM 587 N ARG A 39 -3.191 -6.708 -0.867 1.00 0.00 N ATOM 588 CA ARG A 39 -3.061 -7.671 -1.957 1.00 0.00 C ATOM 589 C ARG A 39 -3.858 -7.222 -3.176 1.00 0.00 C ATOM 590 O ARG A 39 -4.889 -6.562 -3.048 1.00 0.00 O ATOM 591 CB ARG A 39 -3.531 -9.057 -1.509 1.00 0.00 C ATOM 592 CG ARG A 39 -4.833 -9.037 -0.723 1.00 0.00 C ATOM 593 CD ARG A 39 -5.897 -9.916 -1.366 1.00 0.00 C ATOM 594 NE ARG A 39 -6.210 -11.086 -0.548 1.00 0.00 N ATOM 595 CZ ARG A 39 -5.477 -12.198 -0.530 1.00 0.00 C ATOM 596 NH1 ARG A 39 -4.387 -12.296 -1.281 1.00 0.00 N ATOM 597 NH2 ARG A 39 -5.837 -13.214 0.241 1.00 0.00 N ATOM 0 H ARG A 39 -3.648 -7.074 -0.032 1.00 0.00 H new ATOM 0 HA ARG A 39 -2.008 -7.727 -2.231 1.00 0.00 H new ATOM 0 HB2 ARG A 39 -3.657 -9.690 -2.388 1.00 0.00 H new ATOM 0 HB3 ARG A 39 -2.754 -9.514 -0.896 1.00 0.00 H new ATOM 0 HG2 ARG A 39 -4.648 -9.378 0.296 1.00 0.00 H new ATOM 0 HG3 ARG A 39 -5.200 -8.013 -0.655 1.00 0.00 H new ATOM 0 HD2 ARG A 39 -6.803 -9.331 -1.524 1.00 0.00 H new ATOM 0 HD3 ARG A 39 -5.553 -10.242 -2.348 1.00 0.00 H new ATOM 0 HE ARG A 39 -7.039 -11.049 0.045 1.00 0.00 H new ATOM 0 HH11 ARG A 39 -4.106 -11.517 -1.877 1.00 0.00 H new ATOM 0 HH12 ARG A 39 -3.830 -13.150 -1.263 1.00 0.00 H new ATOM 0 HH21 ARG A 39 -6.674 -13.144 0.819 1.00 0.00 H new ATOM 0 HH22 ARG A 39 -5.277 -14.066 0.256 1.00 0.00 H new ATOM 611 N ARG A 40 -3.373 -7.583 -4.360 1.00 0.00 N ATOM 612 CA ARG A 40 -4.040 -7.216 -5.604 1.00 0.00 C ATOM 613 C ARG A 40 -5.346 -7.988 -5.769 1.00 0.00 C ATOM 614 O ARG A 40 -5.581 -8.984 -5.084 1.00 0.00 O ATOM 615 CB ARG A 40 -3.122 -7.482 -6.798 1.00 0.00 C ATOM 616 CG ARG A 40 -2.212 -6.312 -7.137 1.00 0.00 C ATOM 617 CD ARG A 40 -1.514 -6.515 -8.474 1.00 0.00 C ATOM 618 NE ARG A 40 -1.827 -5.447 -9.420 1.00 0.00 N ATOM 619 CZ ARG A 40 -1.440 -4.184 -9.266 1.00 0.00 C ATOM 620 NH1 ARG A 40 -0.725 -3.826 -8.205 1.00 0.00 N ATOM 621 NH2 ARG A 40 -1.768 -3.274 -10.173 1.00 0.00 N ATOM 0 H ARG A 40 -2.521 -8.129 -4.484 1.00 0.00 H new ATOM 0 HA ARG A 40 -4.271 -6.151 -5.563 1.00 0.00 H new ATOM 0 HB2 ARG A 40 -2.510 -8.359 -6.587 1.00 0.00 H new ATOM 0 HB3 ARG A 40 -3.732 -7.721 -7.669 1.00 0.00 H new ATOM 0 HG2 ARG A 40 -2.796 -5.392 -7.167 1.00 0.00 H new ATOM 0 HG3 ARG A 40 -1.466 -6.191 -6.351 1.00 0.00 H new ATOM 0 HD2 ARG A 40 -0.436 -6.557 -8.318 1.00 0.00 H new ATOM 0 HD3 ARG A 40 -1.813 -7.474 -8.897 1.00 0.00 H new ATOM 0 HE ARG A 40 -2.375 -5.684 -10.247 1.00 0.00 H new ATOM 0 HH11 ARG A 40 -0.470 -4.521 -7.504 1.00 0.00 H new ATOM 0 HH12 ARG A 40 -0.431 -2.856 -8.092 1.00 0.00 H new ATOM 0 HH21 ARG A 40 -2.317 -3.543 -10.989 1.00 0.00 H new ATOM 0 HH22 ARG A 40 -1.471 -2.305 -10.054 1.00 0.00 H new