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 180:sc= 0 USER MOD Single : A 18 SER OG : rot 180:sc= 0 USER MOD Single : A 20 CYS SG : rot -160:sc= -2.02 USER MOD Single : A 23 TYR OH : rot 102:sc= 0.908 USER MOD Single : A 24 TYR OH : rot 180:sc= -0.0105 USER MOD Single : A 32 SER OG : rot 68:sc= 0.683 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 7.395 -5.555 1.598 1.00 0.00 N ATOM 68 CA LEU A 5 6.193 -4.927 2.135 1.00 0.00 C ATOM 69 C LEU A 5 4.977 -5.831 1.952 1.00 0.00 C ATOM 70 O LEU A 5 4.481 -6.003 0.838 1.00 0.00 O ATOM 71 CB LEU A 5 5.952 -3.580 1.450 1.00 0.00 C ATOM 72 CG LEU A 5 6.349 -2.353 2.271 1.00 0.00 C ATOM 73 CD1 LEU A 5 6.419 -1.121 1.383 1.00 0.00 C ATOM 74 CD2 LEU A 5 5.365 -2.135 3.411 1.00 0.00 C ATOM 0 HA LEU A 5 6.341 -4.764 3.203 1.00 0.00 H new ATOM 0 HB2 LEU A 5 6.505 -3.564 0.511 1.00 0.00 H new ATOM 0 HB3 LEU A 5 4.894 -3.502 1.198 1.00 0.00 H new ATOM 0 HG LEU A 5 7.337 -2.526 2.698 1.00 0.00 H new ATOM 0 HD11 LEU A 5 6.703 -0.256 1.982 1.00 0.00 H new ATOM 0 HD12 LEU A 5 7.160 -1.279 0.600 1.00 0.00 H new ATOM 0 HD13 LEU A 5 5.444 -0.944 0.929 1.00 0.00 H new ATOM 0 HD21 LEU A 5 5.662 -1.258 3.985 1.00 0.00 H new ATOM 0 HD22 LEU A 5 4.365 -1.981 3.004 1.00 0.00 H new ATOM 0 HD23 LEU A 5 5.361 -3.010 4.061 1.00 0.00 H new ATOM 86 N PHE A 6 4.502 -6.406 3.052 1.00 0.00 N ATOM 87 CA PHE A 6 3.344 -7.291 3.012 1.00 0.00 C ATOM 88 C PHE A 6 2.059 -6.523 3.302 1.00 0.00 C ATOM 89 O PHE A 6 2.094 -5.334 3.621 1.00 0.00 O ATOM 90 CB PHE A 6 3.510 -8.428 4.022 1.00 0.00 C ATOM 91 CG PHE A 6 2.795 -9.690 3.631 1.00 0.00 C ATOM 92 CD1 PHE A 6 3.032 -10.284 2.402 1.00 0.00 C ATOM 93 CD2 PHE A 6 1.887 -10.282 4.494 1.00 0.00 C ATOM 94 CE1 PHE A 6 2.377 -11.445 2.041 1.00 0.00 C ATOM 95 CE2 PHE A 6 1.228 -11.444 4.137 1.00 0.00 C ATOM 96 CZ PHE A 6 1.474 -12.026 2.908 1.00 0.00 C ATOM 0 H PHE A 6 4.901 -6.275 3.982 1.00 0.00 H new ATOM 0 HA PHE A 6 3.275 -7.711 2.009 1.00 0.00 H new ATOM 0 HB2 PHE A 6 4.572 -8.644 4.142 1.00 0.00 H new ATOM 0 HB3 PHE A 6 3.141 -8.097 4.993 1.00 0.00 H new ATOM 0 HD1 PHE A 6 3.737 -9.834 1.719 1.00 0.00 H new ATOM 0 HD2 PHE A 6 1.692 -9.831 5.456 1.00 0.00 H new ATOM 0 HE1 PHE A 6 2.571 -11.898 1.080 1.00 0.00 H new ATOM 0 HE2 PHE A 6 0.522 -11.896 4.818 1.00 0.00 H new ATOM 0 HZ PHE A 6 0.961 -12.934 2.627 1.00 0.00 H new ATOM 106 N ARG A 7 0.927 -7.209 3.191 1.00 0.00 N ATOM 107 CA ARG A 7 -0.370 -6.592 3.443 1.00 0.00 C ATOM 108 C ARG A 7 -0.447 -6.054 4.868 1.00 0.00 C ATOM 109 O ARG A 7 0.079 -6.661 5.800 1.00 0.00 O ATOM 110 CB ARG A 7 -1.493 -7.603 3.205 1.00 0.00 C ATOM 111 CG ARG A 7 -1.239 -8.954 3.856 1.00 0.00 C ATOM 112 CD ARG A 7 -2.286 -9.272 4.912 1.00 0.00 C ATOM 113 NE ARG A 7 -3.406 -10.033 4.363 1.00 0.00 N ATOM 114 CZ ARG A 7 -3.381 -11.349 4.161 1.00 0.00 C ATOM 115 NH1 ARG A 7 -2.295 -12.053 4.456 1.00 0.00 N ATOM 116 NH2 ARG A 7 -4.445 -11.963 3.663 1.00 0.00 N ATOM 0 H ARG A 7 0.881 -8.193 2.928 1.00 0.00 H new ATOM 0 HA ARG A 7 -0.490 -5.758 2.752 1.00 0.00 H new ATOM 0 HB2 ARG A 7 -2.428 -7.193 3.588 1.00 0.00 H new ATOM 0 HB3 ARG A 7 -1.623 -7.744 2.132 1.00 0.00 H new ATOM 0 HG2 ARG A 7 -1.243 -9.733 3.093 1.00 0.00 H new ATOM 0 HG3 ARG A 7 -0.249 -8.959 4.312 1.00 0.00 H new ATOM 0 HD2 ARG A 7 -1.824 -9.839 5.720 1.00 0.00 H new ATOM 0 HD3 ARG A 7 -2.657 -8.343 5.345 1.00 0.00 H new ATOM 0 HE ARG A 7 -4.257 -9.526 4.120 1.00 0.00 H new ATOM 0 HH11 ARG A 7 -1.473 -11.586 4.840 1.00 0.00 H new ATOM 0 HH12 ARG A 7 -2.282 -13.061 4.299 1.00 0.00 H new ATOM 0 HH21 ARG A 7 -5.283 -11.427 3.435 1.00 0.00 H new ATOM 0 HH22 ARG A 7 -4.426 -12.971 3.508 1.00 0.00 H new ATOM 130 N GLY A 8 -1.105 -4.911 5.028 1.00 0.00 N ATOM 131 CA GLY A 8 -1.237 -4.311 6.343 1.00 0.00 C ATOM 132 C GLY A 8 0.050 -3.662 6.813 1.00 0.00 C ATOM 133 O GLY A 8 0.301 -3.564 8.014 1.00 0.00 O ATOM 0 H GLY A 8 -1.549 -4.390 4.272 1.00 0.00 H new ATOM 0 HA2 GLY A 8 -2.031 -3.564 6.321 1.00 0.00 H new ATOM 0 HA3 GLY A 8 -1.538 -5.075 7.060 1.00 0.00 H new ATOM 137 N ALA A 9 0.866 -3.221 5.863 1.00 0.00 N ATOM 138 CA ALA A 9 2.135 -2.577 6.183 1.00 0.00 C ATOM 139 C ALA A 9 2.094 -1.090 5.852 1.00 0.00 C ATOM 140 O ALA A 9 1.182 -0.620 5.174 1.00 0.00 O ATOM 141 CB ALA A 9 3.272 -3.255 5.432 1.00 0.00 C ATOM 0 H ALA A 9 0.672 -3.297 4.865 1.00 0.00 H new ATOM 0 HA ALA A 9 2.308 -2.679 7.254 1.00 0.00 H new ATOM 0 HB1 ALA A 9 4.214 -2.765 5.679 1.00 0.00 H new ATOM 0 HB2 ALA A 9 3.323 -4.305 5.719 1.00 0.00 H new ATOM 0 HB3 ALA A 9 3.095 -3.180 4.359 1.00 0.00 H new ATOM 147 N ARG A 10 3.088 -0.354 6.337 1.00 0.00 N ATOM 148 CA ARG A 10 3.166 1.082 6.093 1.00 0.00 C ATOM 149 C ARG A 10 3.976 1.377 4.835 1.00 0.00 C ATOM 150 O ARG A 10 5.133 0.974 4.722 1.00 0.00 O ATOM 151 CB ARG A 10 3.790 1.792 7.295 1.00 0.00 C ATOM 152 CG ARG A 10 3.524 3.288 7.323 1.00 0.00 C ATOM 153 CD ARG A 10 2.490 3.652 8.378 1.00 0.00 C ATOM 154 NE ARG A 10 2.070 5.048 8.273 1.00 0.00 N ATOM 155 CZ ARG A 10 1.184 5.491 7.385 1.00 0.00 C ATOM 156 NH1 ARG A 10 0.622 4.654 6.523 1.00 0.00 N ATOM 157 NH2 ARG A 10 0.859 6.777 7.358 1.00 0.00 N ATOM 0 H ARG A 10 3.851 -0.728 6.901 1.00 0.00 H new ATOM 0 HA ARG A 10 2.153 1.456 5.946 1.00 0.00 H new ATOM 0 HB2 ARG A 10 3.403 1.345 8.211 1.00 0.00 H new ATOM 0 HB3 ARG A 10 4.867 1.623 7.288 1.00 0.00 H new ATOM 0 HG2 ARG A 10 4.454 3.820 7.525 1.00 0.00 H new ATOM 0 HG3 ARG A 10 3.176 3.615 6.343 1.00 0.00 H new ATOM 0 HD2 ARG A 10 1.621 3.003 8.273 1.00 0.00 H new ATOM 0 HD3 ARG A 10 2.905 3.472 9.370 1.00 0.00 H new ATOM 0 HE ARG A 10 2.480 5.722 8.919 1.00 0.00 H new ATOM 0 HH11 ARG A 10 0.868 3.664 6.539 1.00 0.00 H new ATOM 0 HH12 ARG A 10 -0.057 5.000 5.845 1.00 0.00 H new ATOM 0 HH21 ARG A 10 1.288 7.426 8.018 1.00 0.00 H new ATOM 0 HH22 ARG A 10 0.180 7.117 6.677 1.00 0.00 H new ATOM 171 N CYS A 11 3.361 2.083 3.893 1.00 0.00 N ATOM 172 CA CYS A 11 4.025 2.434 2.644 1.00 0.00 C ATOM 173 C CYS A 11 3.490 3.752 2.096 1.00 0.00 C ATOM 174 O CYS A 11 2.280 3.960 2.024 1.00 0.00 O ATOM 175 CB CYS A 11 3.833 1.323 1.609 1.00 0.00 C ATOM 176 SG CYS A 11 2.106 1.090 1.077 1.00 0.00 S ATOM 0 H CYS A 11 2.403 2.424 3.971 1.00 0.00 H new ATOM 0 HA CYS A 11 5.089 2.551 2.848 1.00 0.00 H new ATOM 0 HB2 CYS A 11 4.444 1.547 0.734 1.00 0.00 H new ATOM 0 HB3 CYS A 11 4.203 0.386 2.025 1.00 0.00 H new ATOM 181 N ARG A 12 4.399 4.643 1.712 1.00 0.00 N ATOM 182 CA ARG A 12 4.014 5.941 1.172 1.00 0.00 C ATOM 183 C ARG A 12 4.091 5.944 -0.352 1.00 0.00 C ATOM 184 O ARG A 12 4.612 5.009 -0.960 1.00 0.00 O ATOM 185 CB ARG A 12 4.903 7.047 1.754 1.00 0.00 C ATOM 186 CG ARG A 12 6.306 7.087 1.163 1.00 0.00 C ATOM 187 CD ARG A 12 7.373 7.097 2.245 1.00 0.00 C ATOM 188 NE ARG A 12 8.390 8.118 2.001 1.00 0.00 N ATOM 189 CZ ARG A 12 9.368 8.410 2.854 1.00 0.00 C ATOM 190 NH1 ARG A 12 9.467 7.762 4.010 1.00 0.00 N ATOM 191 NH2 ARG A 12 10.252 9.352 2.553 1.00 0.00 N ATOM 0 H ARG A 12 5.406 4.490 1.765 1.00 0.00 H new ATOM 0 HA ARG A 12 2.981 6.134 1.460 1.00 0.00 H new ATOM 0 HB2 ARG A 12 4.422 8.011 1.588 1.00 0.00 H new ATOM 0 HB3 ARG A 12 4.978 6.909 2.833 1.00 0.00 H new ATOM 0 HG2 ARG A 12 6.453 6.222 0.516 1.00 0.00 H new ATOM 0 HG3 ARG A 12 6.413 7.974 0.539 1.00 0.00 H new ATOM 0 HD2 ARG A 12 6.906 7.275 3.214 1.00 0.00 H new ATOM 0 HD3 ARG A 12 7.848 6.117 2.295 1.00 0.00 H new ATOM 0 HE ARG A 12 8.347 8.638 1.124 1.00 0.00 H new ATOM 0 HH11 ARG A 12 8.791 7.036 4.247 1.00 0.00 H new ATOM 0 HH12 ARG A 12 10.219 7.990 4.660 1.00 0.00 H new ATOM 0 HH21 ARG A 12 10.182 9.853 1.667 1.00 0.00 H new ATOM 0 HH22 ARG A 12 11.002 9.576 3.207 1.00 0.00 H new ATOM 205 N VAL A 13 3.566 7.001 -0.964 1.00 0.00 N ATOM 206 CA VAL A 13 3.570 7.126 -2.417 1.00 0.00 C ATOM 207 C VAL A 13 4.983 7.020 -2.985 1.00 0.00 C ATOM 208 O VAL A 13 5.241 6.228 -3.892 1.00 0.00 O ATOM 209 CB VAL A 13 2.952 8.465 -2.875 1.00 0.00 C ATOM 210 CG1 VAL A 13 1.443 8.451 -2.692 1.00 0.00 C ATOM 211 CG2 VAL A 13 3.572 9.636 -2.125 1.00 0.00 C ATOM 0 H VAL A 13 3.132 7.784 -0.475 1.00 0.00 H new ATOM 0 HA VAL A 13 2.965 6.302 -2.796 1.00 0.00 H new ATOM 0 HB VAL A 13 3.168 8.590 -3.936 1.00 0.00 H new ATOM 0 HG11 VAL A 13 1.028 9.404 -3.021 1.00 0.00 H new ATOM 0 HG12 VAL A 13 1.012 7.644 -3.284 1.00 0.00 H new ATOM 0 HG13 VAL A 13 1.206 8.296 -1.640 1.00 0.00 H new ATOM 0 HG21 VAL A 13 3.119 10.567 -2.466 1.00 0.00 H new ATOM 0 HG22 VAL A 13 3.396 9.517 -1.056 1.00 0.00 H new ATOM 0 HG23 VAL A 13 4.645 9.663 -2.315 1.00 0.00 H new ATOM 221 N TYR A 14 5.889 7.833 -2.456 1.00 0.00 N ATOM 222 CA TYR A 14 7.274 7.849 -2.915 1.00 0.00 C ATOM 223 C TYR A 14 8.143 6.878 -2.117 1.00 0.00 C ATOM 224 O TYR A 14 9.344 7.095 -1.960 1.00 0.00 O ATOM 225 CB TYR A 14 7.831 9.270 -2.810 1.00 0.00 C ATOM 226 CG TYR A 14 6.825 10.326 -3.211 1.00 0.00 C ATOM 227 CD1 TYR A 14 6.163 10.250 -4.430 1.00 0.00 C ATOM 228 CD2 TYR A 14 6.524 11.386 -2.366 1.00 0.00 C ATOM 229 CE1 TYR A 14 5.232 11.203 -4.797 1.00 0.00 C ATOM 230 CE2 TYR A 14 5.592 12.342 -2.724 1.00 0.00 C ATOM 231 CZ TYR A 14 4.950 12.245 -3.941 1.00 0.00 C ATOM 232 OH TYR A 14 4.022 13.195 -4.301 1.00 0.00 O ATOM 0 H TYR A 14 5.689 8.493 -1.705 1.00 0.00 H new ATOM 0 HA TYR A 14 7.293 7.525 -3.955 1.00 0.00 H new ATOM 0 HB2 TYR A 14 8.154 9.454 -1.785 1.00 0.00 H new ATOM 0 HB3 TYR A 14 8.714 9.357 -3.443 1.00 0.00 H new ATOM 0 HD1 TYR A 14 6.380 9.433 -5.102 1.00 0.00 H new ATOM 0 HD2 TYR A 14 7.026 11.465 -1.413 1.00 0.00 H new ATOM 0 HE1 TYR A 14 4.728 11.131 -5.750 1.00 0.00 H new ATOM 0 HE2 TYR A 14 5.368 13.160 -2.055 1.00 0.00 H new ATOM 0 HH TYR A 14 3.940 13.860 -3.586 1.00 0.00 H new ATOM 242 N SER A 15 7.532 5.810 -1.614 1.00 0.00 N ATOM 243 CA SER A 15 8.257 4.813 -0.834 1.00 0.00 C ATOM 244 C SER A 15 9.316 4.120 -1.685 1.00 0.00 C ATOM 245 O SER A 15 9.269 4.170 -2.914 1.00 0.00 O ATOM 246 CB SER A 15 7.287 3.778 -0.263 1.00 0.00 C ATOM 247 OG SER A 15 6.868 2.866 -1.262 1.00 0.00 O ATOM 0 H SER A 15 6.538 5.613 -1.732 1.00 0.00 H new ATOM 0 HA SER A 15 8.757 5.325 -0.012 1.00 0.00 H new ATOM 0 HB2 SER A 15 7.767 3.235 0.551 1.00 0.00 H new ATOM 0 HB3 SER A 15 6.419 4.283 0.160 1.00 0.00 H new ATOM 0 HG SER A 15 6.250 2.214 -0.871 1.00 0.00 H new ATOM 253 N GLY A 16 10.268 3.472 -1.022 1.00 0.00 N ATOM 254 CA GLY A 16 11.324 2.775 -1.732 1.00 0.00 C ATOM 255 C GLY A 16 10.797 1.632 -2.577 1.00 0.00 C ATOM 256 O GLY A 16 9.935 1.830 -3.433 1.00 0.00 O ATOM 0 H GLY A 16 10.327 3.417 -0.005 1.00 0.00 H new ATOM 0 HA2 GLY A 16 11.855 3.480 -2.371 1.00 0.00 H new ATOM 0 HA3 GLY A 16 12.047 2.389 -1.014 1.00 0.00 H new ATOM 260 N ARG A 17 11.317 0.434 -2.334 1.00 0.00 N ATOM 261 CA ARG A 17 10.895 -0.748 -3.078 1.00 0.00 C ATOM 262 C ARG A 17 9.386 -0.946 -2.978 1.00 0.00 C ATOM 263 O ARG A 17 8.768 -0.590 -1.974 1.00 0.00 O ATOM 264 CB ARG A 17 11.618 -1.991 -2.554 1.00 0.00 C ATOM 265 CG ARG A 17 11.376 -3.235 -3.394 1.00 0.00 C ATOM 266 CD ARG A 17 11.638 -4.503 -2.601 1.00 0.00 C ATOM 267 NE ARG A 17 11.870 -5.654 -3.470 1.00 0.00 N ATOM 268 CZ ARG A 17 10.898 -6.336 -4.071 1.00 0.00 C ATOM 269 NH1 ARG A 17 9.629 -5.986 -3.901 1.00 0.00 N ATOM 270 NH2 ARG A 17 11.195 -7.371 -4.845 1.00 0.00 N ATOM 0 H ARG A 17 12.031 0.255 -1.628 1.00 0.00 H new ATOM 0 HA ARG A 17 11.155 -0.597 -4.126 1.00 0.00 H new ATOM 0 HB2 ARG A 17 12.689 -1.790 -2.518 1.00 0.00 H new ATOM 0 HB3 ARG A 17 11.295 -2.185 -1.531 1.00 0.00 H new ATOM 0 HG2 ARG A 17 10.348 -3.237 -3.755 1.00 0.00 H new ATOM 0 HG3 ARG A 17 12.022 -3.214 -4.272 1.00 0.00 H new ATOM 0 HD2 ARG A 17 12.504 -4.355 -1.956 1.00 0.00 H new ATOM 0 HD3 ARG A 17 10.787 -4.706 -1.950 1.00 0.00 H new ATOM 0 HE ARG A 17 12.833 -5.952 -3.625 1.00 0.00 H new ATOM 0 HH11 ARG A 17 9.395 -5.191 -3.307 1.00 0.00 H new ATOM 0 HH12 ARG A 17 8.888 -6.512 -4.364 1.00 0.00 H new ATOM 0 HH21 ARG A 17 12.168 -7.644 -4.980 1.00 0.00 H new ATOM 0 HH22 ARG A 17 10.450 -7.894 -5.306 1.00 0.00 H new ATOM 284 N SER A 18 8.798 -1.515 -4.025 1.00 0.00 N ATOM 285 CA SER A 18 7.362 -1.760 -4.056 1.00 0.00 C ATOM 286 C SER A 18 6.977 -2.861 -3.074 1.00 0.00 C ATOM 287 O SER A 18 7.833 -3.425 -2.393 1.00 0.00 O ATOM 288 CB SER A 18 6.919 -2.144 -5.470 1.00 0.00 C ATOM 289 OG SER A 18 7.341 -1.178 -6.417 1.00 0.00 O ATOM 0 H SER A 18 9.295 -1.815 -4.864 1.00 0.00 H new ATOM 0 HA SER A 18 6.855 -0.841 -3.761 1.00 0.00 H new ATOM 0 HB2 SER A 18 7.331 -3.118 -5.732 1.00 0.00 H new ATOM 0 HB3 SER A 18 5.834 -2.238 -5.501 1.00 0.00 H new ATOM 0 HG SER A 18 7.047 -1.447 -7.312 1.00 0.00 H new ATOM 295 N CYS A 19 5.685 -3.163 -3.008 1.00 0.00 N ATOM 296 CA CYS A 19 5.189 -4.198 -2.109 1.00 0.00 C ATOM 297 C CYS A 19 5.624 -5.582 -2.581 1.00 0.00 C ATOM 298 O CYS A 19 6.240 -5.722 -3.637 1.00 0.00 O ATOM 299 CB CYS A 19 3.663 -4.134 -2.017 1.00 0.00 C ATOM 300 SG CYS A 19 3.042 -2.918 -0.811 1.00 0.00 S ATOM 0 H CYS A 19 4.963 -2.706 -3.566 1.00 0.00 H new ATOM 0 HA CYS A 19 5.613 -4.021 -1.121 1.00 0.00 H new ATOM 0 HB2 CYS A 19 3.260 -3.893 -3.001 1.00 0.00 H new ATOM 0 HB3 CYS A 19 3.284 -5.121 -1.750 1.00 0.00 H new ATOM 305 N CYS A 20 5.299 -6.602 -1.792 1.00 0.00 N ATOM 306 CA CYS A 20 5.657 -7.975 -2.133 1.00 0.00 C ATOM 307 C CYS A 20 5.050 -8.380 -3.472 1.00 0.00 C ATOM 308 O CYS A 20 4.312 -7.609 -4.088 1.00 0.00 O ATOM 309 CB CYS A 20 5.189 -8.935 -1.037 1.00 0.00 C ATOM 310 SG CYS A 20 5.866 -8.567 0.615 1.00 0.00 S ATOM 0 H CYS A 20 4.789 -6.504 -0.914 1.00 0.00 H new ATOM 0 HA CYS A 20 6.743 -8.030 -2.215 1.00 0.00 H new ATOM 0 HB2 CYS A 20 4.101 -8.908 -0.986 1.00 0.00 H new ATOM 0 HB3 CYS A 20 5.470 -9.951 -1.315 1.00 0.00 H new ATOM 0 HG CYS A 20 5.775 -9.624 1.367 1.00 0.00 H new ATOM 315 N PHE A 21 5.364 -9.592 -3.918 1.00 0.00 N ATOM 316 CA PHE A 21 4.846 -10.097 -5.184 1.00 0.00 C ATOM 317 C PHE A 21 3.328 -10.233 -5.137 1.00 0.00 C ATOM 318 O PHE A 21 2.787 -11.003 -4.345 1.00 0.00 O ATOM 319 CB PHE A 21 5.482 -11.449 -5.516 1.00 0.00 C ATOM 320 CG PHE A 21 5.815 -11.614 -6.971 1.00 0.00 C ATOM 321 CD1 PHE A 21 4.834 -11.970 -7.883 1.00 0.00 C ATOM 322 CD2 PHE A 21 7.107 -11.413 -7.427 1.00 0.00 C ATOM 323 CE1 PHE A 21 5.137 -12.123 -9.223 1.00 0.00 C ATOM 324 CE2 PHE A 21 7.417 -11.564 -8.766 1.00 0.00 C ATOM 325 CZ PHE A 21 6.430 -11.920 -9.665 1.00 0.00 C ATOM 0 H PHE A 21 5.974 -10.242 -3.422 1.00 0.00 H new ATOM 0 HA PHE A 21 5.103 -9.381 -5.964 1.00 0.00 H new ATOM 0 HB2 PHE A 21 6.392 -11.568 -4.928 1.00 0.00 H new ATOM 0 HB3 PHE A 21 4.801 -12.245 -5.215 1.00 0.00 H new ATOM 0 HD1 PHE A 21 3.821 -12.130 -7.543 1.00 0.00 H new ATOM 0 HD2 PHE A 21 7.882 -11.135 -6.728 1.00 0.00 H new ATOM 0 HE1 PHE A 21 4.364 -12.401 -9.924 1.00 0.00 H new ATOM 0 HE2 PHE A 21 8.429 -11.404 -9.109 1.00 0.00 H new ATOM 0 HZ PHE A 21 6.669 -12.039 -10.711 1.00 0.00 H new ATOM 335 N GLY A 22 2.646 -9.478 -5.993 1.00 0.00 N ATOM 336 CA GLY A 22 1.195 -9.529 -6.033 1.00 0.00 C ATOM 337 C GLY A 22 0.549 -8.577 -5.044 1.00 0.00 C ATOM 338 O GLY A 22 -0.616 -8.744 -4.686 1.00 0.00 O ATOM 0 H GLY A 22 3.071 -8.833 -6.659 1.00 0.00 H new ATOM 0 HA2 GLY A 22 0.854 -9.287 -7.040 1.00 0.00 H new ATOM 0 HA3 GLY A 22 0.865 -10.546 -5.821 1.00 0.00 H new ATOM 342 N TYR A 23 1.306 -7.576 -4.603 1.00 0.00 N ATOM 343 CA TYR A 23 0.797 -6.596 -3.649 1.00 0.00 C ATOM 344 C TYR A 23 1.118 -5.177 -4.109 1.00 0.00 C ATOM 345 O TYR A 23 2.197 -4.918 -4.641 1.00 0.00 O ATOM 346 CB TYR A 23 1.401 -6.838 -2.264 1.00 0.00 C ATOM 347 CG TYR A 23 0.934 -8.119 -1.608 1.00 0.00 C ATOM 348 CD1 TYR A 23 1.233 -9.356 -2.164 1.00 0.00 C ATOM 349 CD2 TYR A 23 0.198 -8.089 -0.429 1.00 0.00 C ATOM 350 CE1 TYR A 23 0.810 -10.527 -1.566 1.00 0.00 C ATOM 351 CE2 TYR A 23 -0.228 -9.257 0.175 1.00 0.00 C ATOM 352 CZ TYR A 23 0.081 -10.474 -0.398 1.00 0.00 C ATOM 353 OH TYR A 23 -0.341 -11.638 0.200 1.00 0.00 O ATOM 0 H TYR A 23 2.272 -7.423 -4.891 1.00 0.00 H new ATOM 0 HA TYR A 23 -0.286 -6.710 -3.592 1.00 0.00 H new ATOM 0 HB2 TYR A 23 2.487 -6.861 -2.351 1.00 0.00 H new ATOM 0 HB3 TYR A 23 1.150 -5.997 -1.617 1.00 0.00 H new ATOM 0 HD1 TYR A 23 1.805 -9.403 -3.079 1.00 0.00 H new ATOM 0 HD2 TYR A 23 -0.045 -7.138 0.022 1.00 0.00 H new ATOM 0 HE1 TYR A 23 1.050 -11.481 -2.012 1.00 0.00 H new ATOM 0 HE2 TYR A 23 -0.800 -9.218 1.090 1.00 0.00 H new ATOM 0 HH TYR A 23 0.240 -11.844 0.962 1.00 0.00 H new ATOM 363 N TYR A 24 0.179 -4.261 -3.894 1.00 0.00 N ATOM 364 CA TYR A 24 0.371 -2.868 -4.283 1.00 0.00 C ATOM 365 C TYR A 24 0.212 -1.942 -3.082 1.00 0.00 C ATOM 366 O TYR A 24 -0.338 -2.334 -2.053 1.00 0.00 O ATOM 367 CB TYR A 24 -0.616 -2.474 -5.387 1.00 0.00 C ATOM 368 CG TYR A 24 -2.055 -2.843 -5.093 1.00 0.00 C ATOM 369 CD1 TYR A 24 -2.711 -2.342 -3.974 1.00 0.00 C ATOM 370 CD2 TYR A 24 -2.762 -3.688 -5.942 1.00 0.00 C ATOM 371 CE1 TYR A 24 -4.026 -2.675 -3.709 1.00 0.00 C ATOM 372 CE2 TYR A 24 -4.077 -4.021 -5.683 1.00 0.00 C ATOM 373 CZ TYR A 24 -4.704 -3.513 -4.565 1.00 0.00 C ATOM 374 OH TYR A 24 -6.014 -3.845 -4.306 1.00 0.00 O ATOM 0 H TYR A 24 -0.720 -4.457 -3.454 1.00 0.00 H new ATOM 0 HA TYR A 24 1.385 -2.764 -4.668 1.00 0.00 H new ATOM 0 HB2 TYR A 24 -0.554 -1.398 -5.547 1.00 0.00 H new ATOM 0 HB3 TYR A 24 -0.313 -2.953 -6.318 1.00 0.00 H new ATOM 0 HD1 TYR A 24 -2.184 -1.682 -3.301 1.00 0.00 H new ATOM 0 HD2 TYR A 24 -2.275 -4.090 -6.818 1.00 0.00 H new ATOM 0 HE1 TYR A 24 -4.520 -2.279 -2.834 1.00 0.00 H new ATOM 0 HE2 TYR A 24 -4.612 -4.677 -6.354 1.00 0.00 H new ATOM 0 HH TYR A 24 -6.345 -4.444 -5.008 1.00 0.00 H new ATOM 384 N CYS A 25 0.696 -0.712 -3.219 1.00 0.00 N ATOM 385 CA CYS A 25 0.606 0.270 -2.144 1.00 0.00 C ATOM 386 C CYS A 25 -0.479 1.300 -2.435 1.00 0.00 C ATOM 387 O CYS A 25 -0.365 2.088 -3.374 1.00 0.00 O ATOM 388 CB CYS A 25 1.953 0.969 -1.951 1.00 0.00 C ATOM 389 SG CYS A 25 1.964 2.206 -0.612 1.00 0.00 S ATOM 0 H CYS A 25 1.155 -0.371 -4.064 1.00 0.00 H new ATOM 0 HA CYS A 25 0.342 -0.256 -1.226 1.00 0.00 H new ATOM 0 HB2 CYS A 25 2.714 0.217 -1.743 1.00 0.00 H new ATOM 0 HB3 CYS A 25 2.234 1.457 -2.884 1.00 0.00 H new ATOM 394 N ARG A 26 -1.530 1.291 -1.621 1.00 0.00 N ATOM 395 CA ARG A 26 -2.636 2.227 -1.789 1.00 0.00 C ATOM 396 C ARG A 26 -2.535 3.372 -0.787 1.00 0.00 C ATOM 397 O ARG A 26 -2.006 3.204 0.312 1.00 0.00 O ATOM 398 CB ARG A 26 -3.975 1.503 -1.621 1.00 0.00 C ATOM 399 CG ARG A 26 -4.412 0.737 -2.859 1.00 0.00 C ATOM 400 CD ARG A 26 -5.695 1.304 -3.447 1.00 0.00 C ATOM 401 NE ARG A 26 -6.867 0.518 -3.066 1.00 0.00 N ATOM 402 CZ ARG A 26 -7.226 -0.615 -3.665 1.00 0.00 C ATOM 403 NH1 ARG A 26 -6.509 -1.100 -4.671 1.00 0.00 N ATOM 404 NH2 ARG A 26 -8.308 -1.264 -3.256 1.00 0.00 N ATOM 0 H ARG A 26 -1.639 0.646 -0.838 1.00 0.00 H new ATOM 0 HA ARG A 26 -2.579 2.642 -2.795 1.00 0.00 H new ATOM 0 HB2 ARG A 26 -3.901 0.810 -0.783 1.00 0.00 H new ATOM 0 HB3 ARG A 26 -4.743 2.233 -1.365 1.00 0.00 H new ATOM 0 HG2 ARG A 26 -3.621 0.774 -3.608 1.00 0.00 H new ATOM 0 HG3 ARG A 26 -4.561 -0.312 -2.604 1.00 0.00 H new ATOM 0 HD2 ARG A 26 -5.824 2.333 -3.111 1.00 0.00 H new ATOM 0 HD3 ARG A 26 -5.615 1.331 -4.534 1.00 0.00 H new ATOM 0 HE ARG A 26 -7.443 0.858 -2.296 1.00 0.00 H new ATOM 0 HH11 ARG A 26 -5.677 -0.604 -4.990 1.00 0.00 H new ATOM 0 HH12 ARG A 26 -6.790 -1.969 -5.125 1.00 0.00 H new ATOM 0 HH21 ARG A 26 -8.863 -0.895 -2.484 1.00 0.00 H new ATOM 0 HH22 ARG A 26 -8.585 -2.132 -3.713 1.00 0.00 H new ATOM 418 N ARG A 27 -3.042 4.538 -1.174 1.00 0.00 N ATOM 419 CA ARG A 27 -3.006 5.711 -0.310 1.00 0.00 C ATOM 420 C ARG A 27 -4.091 5.632 0.760 1.00 0.00 C ATOM 421 O ARG A 27 -4.891 4.697 0.779 1.00 0.00 O ATOM 422 CB ARG A 27 -3.178 6.987 -1.138 1.00 0.00 C ATOM 423 CG ARG A 27 -1.860 7.628 -1.544 1.00 0.00 C ATOM 424 CD ARG A 27 -1.698 7.674 -3.055 1.00 0.00 C ATOM 425 NE ARG A 27 -0.963 6.517 -3.564 1.00 0.00 N ATOM 426 CZ ARG A 27 -1.538 5.440 -4.099 1.00 0.00 C ATOM 427 NH1 ARG A 27 -2.860 5.358 -4.200 1.00 0.00 N ATOM 428 NH2 ARG A 27 -0.787 4.439 -4.535 1.00 0.00 N ATOM 0 H ARG A 27 -3.483 4.695 -2.080 1.00 0.00 H new ATOM 0 HA ARG A 27 -2.035 5.737 0.185 1.00 0.00 H new ATOM 0 HB2 ARG A 27 -3.751 6.754 -2.035 1.00 0.00 H new ATOM 0 HB3 ARG A 27 -3.762 7.707 -0.565 1.00 0.00 H new ATOM 0 HG2 ARG A 27 -1.808 8.640 -1.142 1.00 0.00 H new ATOM 0 HG3 ARG A 27 -1.033 7.068 -1.106 1.00 0.00 H new ATOM 0 HD2 ARG A 27 -2.681 7.713 -3.524 1.00 0.00 H new ATOM 0 HD3 ARG A 27 -1.174 8.588 -3.336 1.00 0.00 H new ATOM 0 HE ARG A 27 0.055 6.535 -3.506 1.00 0.00 H new ATOM 0 HH11 ARG A 27 -3.445 6.124 -3.866 1.00 0.00 H new ATOM 0 HH12 ARG A 27 -3.290 4.529 -4.611 1.00 0.00 H new ATOM 0 HH21 ARG A 27 0.229 4.494 -4.461 1.00 0.00 H new ATOM 0 HH22 ARG A 27 -1.225 3.614 -4.945 1.00 0.00 H new ATOM 442 N ASP A 28 -4.112 6.621 1.649 1.00 0.00 N ATOM 443 CA ASP A 28 -5.098 6.663 2.723 1.00 0.00 C ATOM 444 C ASP A 28 -6.412 7.262 2.233 1.00 0.00 C ATOM 445 O ASP A 28 -7.441 6.588 2.204 1.00 0.00 O ATOM 446 CB ASP A 28 -4.562 7.475 3.903 1.00 0.00 C ATOM 447 CG ASP A 28 -3.603 6.679 4.766 1.00 0.00 C ATOM 448 OD1 ASP A 28 -3.859 5.476 4.981 1.00 0.00 O ATOM 449 OD2 ASP A 28 -2.596 7.258 5.225 1.00 0.00 O ATOM 0 H ASP A 28 -3.458 7.403 1.646 1.00 0.00 H new ATOM 0 HA ASP A 28 -5.286 5.640 3.050 1.00 0.00 H new ATOM 0 HB2 ASP A 28 -4.056 8.365 3.528 1.00 0.00 H new ATOM 0 HB3 ASP A 28 -5.397 7.817 4.514 1.00 0.00 H new ATOM 454 N PHE A 29 -6.370 8.534 1.852 1.00 0.00 N ATOM 455 CA PHE A 29 -7.558 9.227 1.366 1.00 0.00 C ATOM 456 C PHE A 29 -7.183 10.291 0.335 1.00 0.00 C ATOM 457 O PHE A 29 -6.024 10.696 0.243 1.00 0.00 O ATOM 458 CB PHE A 29 -8.311 9.874 2.531 1.00 0.00 C ATOM 459 CG PHE A 29 -7.412 10.522 3.545 1.00 0.00 C ATOM 460 CD1 PHE A 29 -6.903 9.793 4.607 1.00 0.00 C ATOM 461 CD2 PHE A 29 -7.074 11.862 3.434 1.00 0.00 C ATOM 462 CE1 PHE A 29 -6.075 10.386 5.540 1.00 0.00 C ATOM 463 CE2 PHE A 29 -6.247 12.462 4.365 1.00 0.00 C ATOM 464 CZ PHE A 29 -5.746 11.723 5.420 1.00 0.00 C ATOM 0 H PHE A 29 -5.526 9.106 1.870 1.00 0.00 H new ATOM 0 HA PHE A 29 -8.206 8.493 0.887 1.00 0.00 H new ATOM 0 HB2 PHE A 29 -8.998 10.622 2.137 1.00 0.00 H new ATOM 0 HB3 PHE A 29 -8.916 9.115 3.027 1.00 0.00 H new ATOM 0 HD1 PHE A 29 -7.157 8.748 4.707 1.00 0.00 H new ATOM 0 HD2 PHE A 29 -7.461 12.444 2.611 1.00 0.00 H new ATOM 0 HE1 PHE A 29 -5.685 9.805 6.363 1.00 0.00 H new ATOM 0 HE2 PHE A 29 -5.993 13.507 4.268 1.00 0.00 H new ATOM 0 HZ PHE A 29 -5.099 12.189 6.149 1.00 0.00 H new ATOM 474 N PRO A 30 -8.164 10.758 -0.457 1.00 0.00 N ATOM 475 CA PRO A 30 -7.932 11.778 -1.484 1.00 0.00 C ATOM 476 C PRO A 30 -7.171 12.983 -0.941 1.00 0.00 C ATOM 477 O PRO A 30 -7.750 13.856 -0.295 1.00 0.00 O ATOM 478 CB PRO A 30 -9.344 12.183 -1.906 1.00 0.00 C ATOM 479 CG PRO A 30 -10.178 10.981 -1.628 1.00 0.00 C ATOM 480 CD PRO A 30 -9.576 10.329 -0.414 1.00 0.00 C ATOM 0 HA PRO A 30 -7.320 11.401 -2.303 1.00 0.00 H new ATOM 0 HB2 PRO A 30 -9.694 13.047 -1.342 1.00 0.00 H new ATOM 0 HB3 PRO A 30 -9.380 12.455 -2.961 1.00 0.00 H new ATOM 0 HG2 PRO A 30 -11.216 11.260 -1.446 1.00 0.00 H new ATOM 0 HG3 PRO A 30 -10.175 10.299 -2.479 1.00 0.00 H new ATOM 0 HD2 PRO A 30 -10.067 10.656 0.502 1.00 0.00 H new ATOM 0 HD3 PRO A 30 -9.667 9.244 -0.455 1.00 0.00 H new ATOM 488 N GLY A 31 -5.869 13.024 -1.208 1.00 0.00 N ATOM 489 CA GLY A 31 -5.048 14.124 -0.738 1.00 0.00 C ATOM 490 C GLY A 31 -4.066 13.698 0.334 1.00 0.00 C ATOM 491 O GLY A 31 -3.652 14.508 1.164 1.00 0.00 O ATOM 0 H GLY A 31 -5.368 12.314 -1.742 1.00 0.00 H new ATOM 0 HA2 GLY A 31 -4.501 14.550 -1.579 1.00 0.00 H new ATOM 0 HA3 GLY A 31 -5.691 14.911 -0.345 1.00 0.00 H new ATOM 495 N SER A 32 -3.691 12.423 0.319 1.00 0.00 N ATOM 496 CA SER A 32 -2.752 11.889 1.297 1.00 0.00 C ATOM 497 C SER A 32 -1.414 11.558 0.643 1.00 0.00 C ATOM 498 O SER A 32 -1.326 11.420 -0.576 1.00 0.00 O ATOM 499 CB SER A 32 -3.331 10.639 1.962 1.00 0.00 C ATOM 500 OG SER A 32 -4.072 10.973 3.122 1.00 0.00 O ATOM 0 H SER A 32 -4.024 11.740 -0.361 1.00 0.00 H new ATOM 0 HA SER A 32 -2.585 12.652 2.057 1.00 0.00 H new ATOM 0 HB2 SER A 32 -3.973 10.113 1.256 1.00 0.00 H new ATOM 0 HB3 SER A 32 -2.523 9.957 2.227 1.00 0.00 H new ATOM 0 HG SER A 32 -4.883 11.459 2.864 1.00 0.00 H new ATOM 506 N ILE A 33 -0.375 11.430 1.463 1.00 0.00 N ATOM 507 CA ILE A 33 0.956 11.114 0.965 1.00 0.00 C ATOM 508 C ILE A 33 1.377 9.706 1.380 1.00 0.00 C ATOM 509 O ILE A 33 2.124 9.036 0.666 1.00 0.00 O ATOM 510 CB ILE A 33 2.000 12.136 1.464 1.00 0.00 C ATOM 511 CG1 ILE A 33 3.403 11.757 0.980 1.00 0.00 C ATOM 512 CG2 ILE A 33 1.965 12.237 2.983 1.00 0.00 C ATOM 513 CD1 ILE A 33 4.451 12.806 1.282 1.00 0.00 C ATOM 0 H ILE A 33 -0.431 11.541 2.475 1.00 0.00 H new ATOM 0 HA ILE A 33 0.912 11.164 -0.123 1.00 0.00 H new ATOM 0 HB ILE A 33 1.749 13.112 1.049 1.00 0.00 H new ATOM 0 HG12 ILE A 33 3.697 10.816 1.446 1.00 0.00 H new ATOM 0 HG13 ILE A 33 3.373 11.584 -0.096 1.00 0.00 H new ATOM 0 HG21 ILE A 33 2.707 12.962 3.317 1.00 0.00 H new ATOM 0 HG22 ILE A 33 0.974 12.559 3.304 1.00 0.00 H new ATOM 0 HG23 ILE A 33 2.188 11.263 3.418 1.00 0.00 H new ATOM 0 HD11 ILE A 33 5.419 12.470 0.911 1.00 0.00 H new ATOM 0 HD12 ILE A 33 4.180 13.742 0.794 1.00 0.00 H new ATOM 0 HD13 ILE A 33 4.509 12.962 2.359 1.00 0.00 H new ATOM 525 N PHE A 34 0.890 9.261 2.535 1.00 0.00 N ATOM 526 CA PHE A 34 1.212 7.929 3.040 1.00 0.00 C ATOM 527 C PHE A 34 -0.016 7.027 3.019 1.00 0.00 C ATOM 528 O PHE A 34 -1.149 7.499 3.112 1.00 0.00 O ATOM 529 CB PHE A 34 1.772 8.015 4.463 1.00 0.00 C ATOM 530 CG PHE A 34 3.226 8.389 4.520 1.00 0.00 C ATOM 531 CD1 PHE A 34 3.711 9.457 3.784 1.00 0.00 C ATOM 532 CD2 PHE A 34 4.108 7.670 5.310 1.00 0.00 C ATOM 533 CE1 PHE A 34 5.048 9.803 3.835 1.00 0.00 C ATOM 534 CE2 PHE A 34 5.446 8.010 5.366 1.00 0.00 C ATOM 535 CZ PHE A 34 5.918 9.077 4.627 1.00 0.00 C ATOM 0 H PHE A 34 0.271 9.802 3.139 1.00 0.00 H new ATOM 0 HA PHE A 34 1.970 7.497 2.387 1.00 0.00 H new ATOM 0 HB2 PHE A 34 1.195 8.748 5.027 1.00 0.00 H new ATOM 0 HB3 PHE A 34 1.634 7.053 4.957 1.00 0.00 H new ATOM 0 HD1 PHE A 34 3.036 10.027 3.162 1.00 0.00 H new ATOM 0 HD2 PHE A 34 3.745 6.834 5.889 1.00 0.00 H new ATOM 0 HE1 PHE A 34 5.413 10.639 3.257 1.00 0.00 H new ATOM 0 HE2 PHE A 34 6.122 7.442 5.987 1.00 0.00 H new ATOM 0 HZ PHE A 34 6.964 9.343 4.668 1.00 0.00 H new ATOM 545 N GLY A 35 0.216 5.723 2.896 1.00 0.00 N ATOM 546 CA GLY A 35 -0.882 4.775 2.866 1.00 0.00 C ATOM 547 C GLY A 35 -0.499 3.423 3.436 1.00 0.00 C ATOM 548 O GLY A 35 0.365 3.333 4.308 1.00 0.00 O ATOM 0 H GLY A 35 1.144 5.307 2.817 1.00 0.00 H new ATOM 0 HA2 GLY A 35 -1.722 5.179 3.431 1.00 0.00 H new ATOM 0 HA3 GLY A 35 -1.221 4.649 1.838 1.00 0.00 H new ATOM 552 N THR A 36 -1.144 2.370 2.944 1.00 0.00 N ATOM 553 CA THR A 36 -0.867 1.018 3.410 1.00 0.00 C ATOM 554 C THR A 36 -0.672 0.064 2.235 1.00 0.00 C ATOM 555 O THR A 36 -0.959 0.409 1.088 1.00 0.00 O ATOM 556 CB THR A 36 -2.006 0.520 4.301 1.00 0.00 C ATOM 557 OG1 THR A 36 -2.726 1.610 4.851 1.00 0.00 O ATOM 558 CG2 THR A 36 -1.535 -0.345 5.451 1.00 0.00 C ATOM 0 H THR A 36 -1.862 2.428 2.222 1.00 0.00 H new ATOM 0 HA THR A 36 0.056 1.044 3.990 1.00 0.00 H new ATOM 0 HB THR A 36 -2.638 -0.084 3.649 1.00 0.00 H new ATOM 0 HG1 THR A 36 -3.451 1.271 5.416 1.00 0.00 H new ATOM 0 HG21 THR A 36 -2.394 -0.664 6.042 1.00 0.00 H new ATOM 0 HG22 THR A 36 -1.019 -1.221 5.059 1.00 0.00 H new ATOM 0 HG23 THR A 36 -0.853 0.227 6.081 1.00 0.00 H new ATOM 566 N CYS A 37 -0.181 -1.136 2.528 1.00 0.00 N ATOM 567 CA CYS A 37 0.053 -2.140 1.496 1.00 0.00 C ATOM 568 C CYS A 37 -1.075 -3.166 1.470 1.00 0.00 C ATOM 569 O CYS A 37 -1.479 -3.686 2.509 1.00 0.00 O ATOM 570 CB CYS A 37 1.390 -2.843 1.733 1.00 0.00 C ATOM 571 SG CYS A 37 1.858 -4.016 0.419 1.00 0.00 S ATOM 0 H CYS A 37 0.063 -1.437 3.472 1.00 0.00 H new ATOM 0 HA CYS A 37 0.082 -1.633 0.531 1.00 0.00 H new ATOM 0 HB2 CYS A 37 2.172 -2.090 1.828 1.00 0.00 H new ATOM 0 HB3 CYS A 37 1.344 -3.377 2.682 1.00 0.00 H new ATOM 576 N SER A 38 -1.580 -3.453 0.274 1.00 0.00 N ATOM 577 CA SER A 38 -2.662 -4.418 0.114 1.00 0.00 C ATOM 578 C SER A 38 -2.326 -5.439 -0.969 1.00 0.00 C ATOM 579 O SER A 38 -1.455 -5.207 -1.807 1.00 0.00 O ATOM 580 CB SER A 38 -3.967 -3.700 -0.235 1.00 0.00 C ATOM 581 OG SER A 38 -4.223 -2.638 0.668 1.00 0.00 O ATOM 0 H SER A 38 -1.258 -3.032 -0.597 1.00 0.00 H new ATOM 0 HA SER A 38 -2.786 -4.945 1.060 1.00 0.00 H new ATOM 0 HB2 SER A 38 -3.911 -3.311 -1.252 1.00 0.00 H new ATOM 0 HB3 SER A 38 -4.794 -4.410 -0.210 1.00 0.00 H new ATOM 0 HG SER A 38 -5.062 -2.194 0.422 1.00 0.00 H new ATOM 587 N ARG A 39 -3.026 -6.568 -0.945 1.00 0.00 N ATOM 588 CA ARG A 39 -2.806 -7.626 -1.925 1.00 0.00 C ATOM 589 C ARG A 39 -3.567 -7.334 -3.215 1.00 0.00 C ATOM 590 O ARG A 39 -4.687 -6.824 -3.185 1.00 0.00 O ATOM 591 CB ARG A 39 -3.241 -8.978 -1.357 1.00 0.00 C ATOM 592 CG ARG A 39 -4.666 -8.988 -0.829 1.00 0.00 C ATOM 593 CD ARG A 39 -4.699 -8.874 0.687 1.00 0.00 C ATOM 594 NE ARG A 39 -5.993 -8.402 1.173 1.00 0.00 N ATOM 595 CZ ARG A 39 -6.162 -7.736 2.315 1.00 0.00 C ATOM 596 NH1 ARG A 39 -5.121 -7.457 3.092 1.00 0.00 N ATOM 597 NH2 ARG A 39 -7.376 -7.346 2.681 1.00 0.00 N ATOM 0 H ARG A 39 -3.751 -6.774 -0.258 1.00 0.00 H new ATOM 0 HA ARG A 39 -1.740 -7.663 -2.151 1.00 0.00 H new ATOM 0 HB2 ARG A 39 -3.145 -9.736 -2.134 1.00 0.00 H new ATOM 0 HB3 ARG A 39 -2.562 -9.259 -0.552 1.00 0.00 H new ATOM 0 HG2 ARG A 39 -5.224 -8.162 -1.269 1.00 0.00 H new ATOM 0 HG3 ARG A 39 -5.163 -9.908 -1.137 1.00 0.00 H new ATOM 0 HD2 ARG A 39 -4.479 -9.846 1.128 1.00 0.00 H new ATOM 0 HD3 ARG A 39 -3.917 -8.190 1.016 1.00 0.00 H new ATOM 0 HE ARG A 39 -6.817 -8.594 0.604 1.00 0.00 H new ATOM 0 HH11 ARG A 39 -4.185 -7.753 2.816 1.00 0.00 H new ATOM 0 HH12 ARG A 39 -5.258 -6.947 3.965 1.00 0.00 H new ATOM 0 HH21 ARG A 39 -8.179 -7.556 2.089 1.00 0.00 H new ATOM 0 HH22 ARG A 39 -7.506 -6.836 3.555 1.00 0.00 H new ATOM 611 N ARG A 40 -2.949 -7.660 -4.345 1.00 0.00 N ATOM 612 CA ARG A 40 -3.568 -7.432 -5.645 1.00 0.00 C ATOM 613 C ARG A 40 -4.682 -8.440 -5.902 1.00 0.00 C ATOM 614 O ARG A 40 -4.448 -9.511 -6.460 1.00 0.00 O ATOM 615 CB ARG A 40 -2.519 -7.515 -6.755 1.00 0.00 C ATOM 616 CG ARG A 40 -2.781 -6.566 -7.911 1.00 0.00 C ATOM 617 CD ARG A 40 -1.492 -6.177 -8.615 1.00 0.00 C ATOM 618 NE ARG A 40 -1.744 -5.433 -9.848 1.00 0.00 N ATOM 619 CZ ARG A 40 -2.100 -6.003 -10.997 1.00 0.00 C ATOM 620 NH1 ARG A 40 -2.248 -7.319 -11.077 1.00 0.00 N ATOM 621 NH2 ARG A 40 -2.309 -5.253 -12.071 1.00 0.00 N ATOM 0 H ARG A 40 -2.021 -8.082 -4.387 1.00 0.00 H new ATOM 0 HA ARG A 40 -4.003 -6.433 -5.642 1.00 0.00 H new ATOM 0 HB2 ARG A 40 -1.538 -7.298 -6.333 1.00 0.00 H new ATOM 0 HB3 ARG A 40 -2.484 -8.536 -7.135 1.00 0.00 H new ATOM 0 HG2 ARG A 40 -3.458 -7.037 -8.624 1.00 0.00 H new ATOM 0 HG3 ARG A 40 -3.280 -5.670 -7.542 1.00 0.00 H new ATOM 0 HD2 ARG A 40 -0.881 -5.572 -7.945 1.00 0.00 H new ATOM 0 HD3 ARG A 40 -0.919 -7.075 -8.844 1.00 0.00 H new ATOM 0 HE ARG A 40 -1.641 -4.418 -9.827 1.00 0.00 H new ATOM 0 HH11 ARG A 40 -2.089 -7.901 -10.255 1.00 0.00 H new ATOM 0 HH12 ARG A 40 -2.521 -7.749 -11.961 1.00 0.00 H new ATOM 0 HH21 ARG A 40 -2.197 -4.241 -12.016 1.00 0.00 H new ATOM 0 HH22 ARG A 40 -2.582 -5.689 -12.952 1.00 0.00 H new