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 30:sc= -0.713 USER MOD Single : A 18 SER OG : rot 180:sc= 0 USER MOD Single : A 20 CYS SG : rot 31:sc= -0.75 USER MOD Single : A 23 TYR OH : rot 180:sc= 0 USER MOD Single : A 24 TYR OH : rot 30:sc= -0.912 USER MOD Single : A 32 SER OG : rot -119:sc= 0.0413 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 7.287 -5.329 1.323 1.00 0.00 N ATOM 68 CA LEU A 5 6.203 -4.946 2.219 1.00 0.00 C ATOM 69 C LEU A 5 5.091 -5.990 2.208 1.00 0.00 C ATOM 70 O LEU A 5 4.647 -6.426 1.146 1.00 0.00 O ATOM 71 CB LEU A 5 5.640 -3.580 1.817 1.00 0.00 C ATOM 72 CG LEU A 5 6.416 -2.376 2.352 1.00 0.00 C ATOM 73 CD1 LEU A 5 6.090 -1.131 1.542 1.00 0.00 C ATOM 74 CD2 LEU A 5 6.104 -2.154 3.825 1.00 0.00 C ATOM 0 HA LEU A 5 6.606 -4.883 3.230 1.00 0.00 H new ATOM 0 HB2 LEU A 5 5.613 -3.521 0.729 1.00 0.00 H new ATOM 0 HB3 LEU A 5 4.609 -3.512 2.165 1.00 0.00 H new ATOM 0 HG LEU A 5 7.482 -2.580 2.254 1.00 0.00 H new ATOM 0 HD11 LEU A 5 6.651 -0.283 1.936 1.00 0.00 H new ATOM 0 HD12 LEU A 5 6.363 -1.293 0.499 1.00 0.00 H new ATOM 0 HD13 LEU A 5 5.022 -0.922 1.609 1.00 0.00 H new ATOM 0 HD21 LEU A 5 6.665 -1.293 4.190 1.00 0.00 H new ATOM 0 HD22 LEU A 5 5.037 -1.970 3.947 1.00 0.00 H new ATOM 0 HD23 LEU A 5 6.387 -3.039 4.394 1.00 0.00 H new ATOM 86 N PHE A 6 4.646 -6.387 3.396 1.00 0.00 N ATOM 87 CA PHE A 6 3.587 -7.380 3.522 1.00 0.00 C ATOM 88 C PHE A 6 2.233 -6.708 3.728 1.00 0.00 C ATOM 89 O PHE A 6 2.158 -5.513 4.014 1.00 0.00 O ATOM 90 CB PHE A 6 3.883 -8.324 4.688 1.00 0.00 C ATOM 91 CG PHE A 6 3.058 -9.580 4.668 1.00 0.00 C ATOM 92 CD1 PHE A 6 3.086 -10.425 3.571 1.00 0.00 C ATOM 93 CD2 PHE A 6 2.256 -9.914 5.747 1.00 0.00 C ATOM 94 CE1 PHE A 6 2.329 -11.581 3.551 1.00 0.00 C ATOM 95 CE2 PHE A 6 1.495 -11.068 5.733 1.00 0.00 C ATOM 96 CZ PHE A 6 1.532 -11.902 4.633 1.00 0.00 C ATOM 0 H PHE A 6 5.003 -6.036 4.285 1.00 0.00 H new ATOM 0 HA PHE A 6 3.550 -7.955 2.597 1.00 0.00 H new ATOM 0 HB2 PHE A 6 4.939 -8.592 4.668 1.00 0.00 H new ATOM 0 HB3 PHE A 6 3.705 -7.797 5.626 1.00 0.00 H new ATOM 0 HD1 PHE A 6 3.706 -10.178 2.722 1.00 0.00 H new ATOM 0 HD2 PHE A 6 2.225 -9.265 6.610 1.00 0.00 H new ATOM 0 HE1 PHE A 6 2.360 -12.233 2.690 1.00 0.00 H new ATOM 0 HE2 PHE A 6 0.873 -11.317 6.580 1.00 0.00 H new ATOM 0 HZ PHE A 6 0.939 -12.804 4.618 1.00 0.00 H new ATOM 106 N ARG A 7 1.163 -7.484 3.579 1.00 0.00 N ATOM 107 CA ARG A 7 -0.190 -6.963 3.749 1.00 0.00 C ATOM 108 C ARG A 7 -0.365 -6.338 5.129 1.00 0.00 C ATOM 109 O ARG A 7 0.126 -6.864 6.127 1.00 0.00 O ATOM 110 CB ARG A 7 -1.220 -8.078 3.547 1.00 0.00 C ATOM 111 CG ARG A 7 -0.838 -9.389 4.217 1.00 0.00 C ATOM 112 CD ARG A 7 -1.985 -9.950 5.043 1.00 0.00 C ATOM 113 NE ARG A 7 -1.918 -11.405 5.158 1.00 0.00 N ATOM 114 CZ ARG A 7 -2.942 -12.168 5.533 1.00 0.00 C ATOM 115 NH1 ARG A 7 -4.113 -11.620 5.832 1.00 0.00 N ATOM 116 NH2 ARG A 7 -2.795 -13.484 5.610 1.00 0.00 N ATOM 0 H ARG A 7 1.206 -8.475 3.341 1.00 0.00 H new ATOM 0 HA ARG A 7 -0.350 -6.190 2.997 1.00 0.00 H new ATOM 0 HB2 ARG A 7 -2.182 -7.747 3.937 1.00 0.00 H new ATOM 0 HB3 ARG A 7 -1.352 -8.250 2.479 1.00 0.00 H new ATOM 0 HG2 ARG A 7 -0.546 -10.115 3.458 1.00 0.00 H new ATOM 0 HG3 ARG A 7 0.030 -9.232 4.858 1.00 0.00 H new ATOM 0 HD2 ARG A 7 -1.965 -9.507 6.039 1.00 0.00 H new ATOM 0 HD3 ARG A 7 -2.933 -9.666 4.586 1.00 0.00 H new ATOM 0 HE ARG A 7 -1.034 -11.863 4.938 1.00 0.00 H new ATOM 0 HH11 ARG A 7 -4.232 -10.609 5.775 1.00 0.00 H new ATOM 0 HH12 ARG A 7 -4.894 -12.210 6.119 1.00 0.00 H new ATOM 0 HH21 ARG A 7 -1.897 -13.911 5.382 1.00 0.00 H new ATOM 0 HH22 ARG A 7 -3.580 -14.069 5.897 1.00 0.00 H new ATOM 130 N GLY A 8 -1.068 -5.211 5.178 1.00 0.00 N ATOM 131 CA GLY A 8 -1.294 -4.532 6.440 1.00 0.00 C ATOM 132 C GLY A 8 -0.063 -3.795 6.929 1.00 0.00 C ATOM 133 O GLY A 8 0.107 -3.587 8.131 1.00 0.00 O ATOM 0 H GLY A 8 -1.485 -4.756 4.366 1.00 0.00 H new ATOM 0 HA2 GLY A 8 -2.116 -3.825 6.327 1.00 0.00 H new ATOM 0 HA3 GLY A 8 -1.600 -5.260 7.191 1.00 0.00 H new ATOM 137 N ALA A 9 0.797 -3.398 5.996 1.00 0.00 N ATOM 138 CA ALA A 9 2.019 -2.681 6.338 1.00 0.00 C ATOM 139 C ALA A 9 1.866 -1.186 6.086 1.00 0.00 C ATOM 140 O ALA A 9 0.858 -0.739 5.537 1.00 0.00 O ATOM 141 CB ALA A 9 3.194 -3.235 5.546 1.00 0.00 C ATOM 0 H ALA A 9 0.669 -3.561 4.997 1.00 0.00 H new ATOM 0 HA ALA A 9 2.211 -2.825 7.401 1.00 0.00 H new ATOM 0 HB1 ALA A 9 4.100 -2.691 5.811 1.00 0.00 H new ATOM 0 HB2 ALA A 9 3.324 -4.292 5.779 1.00 0.00 H new ATOM 0 HB3 ALA A 9 3.000 -3.120 4.479 1.00 0.00 H new ATOM 147 N ARG A 10 2.873 -0.417 6.489 1.00 0.00 N ATOM 148 CA ARG A 10 2.851 1.029 6.306 1.00 0.00 C ATOM 149 C ARG A 10 3.746 1.445 5.142 1.00 0.00 C ATOM 150 O ARG A 10 4.960 1.245 5.178 1.00 0.00 O ATOM 151 CB ARG A 10 3.303 1.732 7.589 1.00 0.00 C ATOM 152 CG ARG A 10 2.165 2.040 8.548 1.00 0.00 C ATOM 153 CD ARG A 10 2.645 2.063 9.990 1.00 0.00 C ATOM 154 NE ARG A 10 1.620 2.570 10.901 1.00 0.00 N ATOM 155 CZ ARG A 10 0.590 1.847 11.333 1.00 0.00 C ATOM 156 NH1 ARG A 10 0.441 0.589 10.939 1.00 0.00 N ATOM 157 NH2 ARG A 10 -0.294 2.384 12.164 1.00 0.00 N ATOM 0 H ARG A 10 3.714 -0.772 6.944 1.00 0.00 H new ATOM 0 HA ARG A 10 1.828 1.326 6.077 1.00 0.00 H new ATOM 0 HB2 ARG A 10 4.036 1.106 8.098 1.00 0.00 H new ATOM 0 HB3 ARG A 10 3.807 2.662 7.326 1.00 0.00 H new ATOM 0 HG2 ARG A 10 1.724 3.004 8.294 1.00 0.00 H new ATOM 0 HG3 ARG A 10 1.380 1.292 8.436 1.00 0.00 H new ATOM 0 HD2 ARG A 10 2.933 1.056 10.292 1.00 0.00 H new ATOM 0 HD3 ARG A 10 3.537 2.685 10.065 1.00 0.00 H new ATOM 0 HE ARG A 10 1.699 3.534 11.224 1.00 0.00 H new ATOM 0 HH11 ARG A 10 1.118 0.171 10.301 1.00 0.00 H new ATOM 0 HH12 ARG A 10 -0.351 0.040 11.274 1.00 0.00 H new ATOM 0 HH21 ARG A 10 -0.184 3.350 12.471 1.00 0.00 H new ATOM 0 HH22 ARG A 10 -1.084 1.830 12.496 1.00 0.00 H new ATOM 171 N CYS A 11 3.138 2.024 4.112 1.00 0.00 N ATOM 172 CA CYS A 11 3.879 2.468 2.938 1.00 0.00 C ATOM 173 C CYS A 11 3.402 3.843 2.483 1.00 0.00 C ATOM 174 O CYS A 11 2.293 4.265 2.808 1.00 0.00 O ATOM 175 CB CYS A 11 3.728 1.457 1.800 1.00 0.00 C ATOM 176 SG CYS A 11 2.034 1.326 1.139 1.00 0.00 S ATOM 0 H CYS A 11 2.134 2.197 4.067 1.00 0.00 H new ATOM 0 HA CYS A 11 4.932 2.541 3.209 1.00 0.00 H new ATOM 0 HB2 CYS A 11 4.402 1.735 0.990 1.00 0.00 H new ATOM 0 HB3 CYS A 11 4.044 0.476 2.155 1.00 0.00 H new ATOM 181 N ARG A 12 4.247 4.540 1.728 1.00 0.00 N ATOM 182 CA ARG A 12 3.908 5.868 1.229 1.00 0.00 C ATOM 183 C ARG A 12 3.949 5.909 -0.295 1.00 0.00 C ATOM 184 O ARG A 12 4.513 5.022 -0.937 1.00 0.00 O ATOM 185 CB ARG A 12 4.863 6.916 1.806 1.00 0.00 C ATOM 186 CG ARG A 12 6.329 6.628 1.531 1.00 0.00 C ATOM 187 CD ARG A 12 6.887 5.592 2.494 1.00 0.00 C ATOM 188 NE ARG A 12 8.203 5.971 3.004 1.00 0.00 N ATOM 189 CZ ARG A 12 8.977 5.164 3.725 1.00 0.00 C ATOM 190 NH1 ARG A 12 8.573 3.936 4.024 1.00 0.00 N ATOM 191 NH2 ARG A 12 10.160 5.587 4.149 1.00 0.00 N ATOM 0 H ARG A 12 5.170 4.207 1.449 1.00 0.00 H new ATOM 0 HA ARG A 12 2.892 6.097 1.551 1.00 0.00 H new ATOM 0 HB2 ARG A 12 4.610 7.892 1.391 1.00 0.00 H new ATOM 0 HB3 ARG A 12 4.711 6.979 2.883 1.00 0.00 H new ATOM 0 HG2 ARG A 12 6.445 6.273 0.507 1.00 0.00 H new ATOM 0 HG3 ARG A 12 6.904 7.550 1.615 1.00 0.00 H new ATOM 0 HD2 ARG A 12 6.198 5.465 3.329 1.00 0.00 H new ATOM 0 HD3 ARG A 12 6.958 4.629 1.989 1.00 0.00 H new ATOM 0 HE ARG A 12 8.548 6.908 2.795 1.00 0.00 H new ATOM 0 HH11 ARG A 12 7.664 3.605 3.701 1.00 0.00 H new ATOM 0 HH12 ARG A 12 9.172 3.323 4.577 1.00 0.00 H new ATOM 0 HH21 ARG A 12 10.476 6.530 3.922 1.00 0.00 H new ATOM 0 HH22 ARG A 12 10.754 4.969 4.702 1.00 0.00 H new ATOM 205 N VAL A 13 3.343 6.944 -0.867 1.00 0.00 N ATOM 206 CA VAL A 13 3.301 7.106 -2.315 1.00 0.00 C ATOM 207 C VAL A 13 4.704 7.152 -2.913 1.00 0.00 C ATOM 208 O VAL A 13 4.988 6.487 -3.908 1.00 0.00 O ATOM 209 CB VAL A 13 2.554 8.395 -2.716 1.00 0.00 C ATOM 210 CG1 VAL A 13 1.070 8.273 -2.422 1.00 0.00 C ATOM 211 CG2 VAL A 13 3.139 9.604 -2.003 1.00 0.00 C ATOM 0 H VAL A 13 2.873 7.685 -0.348 1.00 0.00 H new ATOM 0 HA VAL A 13 2.768 6.240 -2.707 1.00 0.00 H new ATOM 0 HB VAL A 13 2.681 8.536 -3.789 1.00 0.00 H new ATOM 0 HG11 VAL A 13 0.565 9.194 -2.713 1.00 0.00 H new ATOM 0 HG12 VAL A 13 0.655 7.437 -2.986 1.00 0.00 H new ATOM 0 HG13 VAL A 13 0.923 8.100 -1.356 1.00 0.00 H new ATOM 0 HG21 VAL A 13 2.596 10.501 -2.302 1.00 0.00 H new ATOM 0 HG22 VAL A 13 3.051 9.469 -0.925 1.00 0.00 H new ATOM 0 HG23 VAL A 13 4.190 9.711 -2.270 1.00 0.00 H new ATOM 221 N TYR A 14 5.569 7.961 -2.311 1.00 0.00 N ATOM 222 CA TYR A 14 6.938 8.121 -2.791 1.00 0.00 C ATOM 223 C TYR A 14 7.891 7.124 -2.131 1.00 0.00 C ATOM 224 O TYR A 14 9.097 7.360 -2.069 1.00 0.00 O ATOM 225 CB TYR A 14 7.405 9.553 -2.531 1.00 0.00 C ATOM 226 CG TYR A 14 6.322 10.579 -2.785 1.00 0.00 C ATOM 227 CD1 TYR A 14 5.788 10.753 -4.056 1.00 0.00 C ATOM 228 CD2 TYR A 14 5.821 11.359 -1.751 1.00 0.00 C ATOM 229 CE1 TYR A 14 4.787 11.676 -4.290 1.00 0.00 C ATOM 230 CE2 TYR A 14 4.818 12.283 -1.975 1.00 0.00 C ATOM 231 CZ TYR A 14 4.305 12.437 -3.246 1.00 0.00 C ATOM 232 OH TYR A 14 3.307 13.357 -3.473 1.00 0.00 O ATOM 0 H TYR A 14 5.346 8.518 -1.486 1.00 0.00 H new ATOM 0 HA TYR A 14 6.949 7.919 -3.862 1.00 0.00 H new ATOM 0 HB2 TYR A 14 7.744 9.638 -1.499 1.00 0.00 H new ATOM 0 HB3 TYR A 14 8.263 9.772 -3.167 1.00 0.00 H new ATOM 0 HD1 TYR A 14 6.162 10.156 -4.875 1.00 0.00 H new ATOM 0 HD2 TYR A 14 6.222 11.242 -0.755 1.00 0.00 H new ATOM 0 HE1 TYR A 14 4.385 11.801 -5.284 1.00 0.00 H new ATOM 0 HE2 TYR A 14 4.438 12.881 -1.160 1.00 0.00 H new ATOM 0 HH TYR A 14 3.081 13.808 -2.633 1.00 0.00 H new ATOM 242 N SER A 15 7.350 6.011 -1.643 1.00 0.00 N ATOM 243 CA SER A 15 8.165 4.989 -0.996 1.00 0.00 C ATOM 244 C SER A 15 9.141 4.366 -1.986 1.00 0.00 C ATOM 245 O SER A 15 9.114 4.675 -3.178 1.00 0.00 O ATOM 246 CB SER A 15 7.276 3.903 -0.390 1.00 0.00 C ATOM 247 OG SER A 15 7.966 3.181 0.615 1.00 0.00 O ATOM 0 H SER A 15 6.354 5.795 -1.683 1.00 0.00 H new ATOM 0 HA SER A 15 8.736 5.467 -0.200 1.00 0.00 H new ATOM 0 HB2 SER A 15 6.380 4.357 0.034 1.00 0.00 H new ATOM 0 HB3 SER A 15 6.947 3.219 -1.173 1.00 0.00 H new ATOM 0 HG SER A 15 8.626 3.765 1.043 1.00 0.00 H new ATOM 253 N GLY A 16 10.000 3.484 -1.486 1.00 0.00 N ATOM 254 CA GLY A 16 10.971 2.828 -2.343 1.00 0.00 C ATOM 255 C GLY A 16 10.318 1.908 -3.355 1.00 0.00 C ATOM 256 O GLY A 16 9.435 2.325 -4.104 1.00 0.00 O ATOM 0 H GLY A 16 10.041 3.212 -0.504 1.00 0.00 H new ATOM 0 HA2 GLY A 16 11.558 3.582 -2.867 1.00 0.00 H new ATOM 0 HA3 GLY A 16 11.665 2.254 -1.729 1.00 0.00 H new ATOM 260 N ARG A 17 10.750 0.652 -3.375 1.00 0.00 N ATOM 261 CA ARG A 17 10.197 -0.329 -4.302 1.00 0.00 C ATOM 262 C ARG A 17 8.758 -0.672 -3.934 1.00 0.00 C ATOM 263 O ARG A 17 8.268 -0.282 -2.874 1.00 0.00 O ATOM 264 CB ARG A 17 11.054 -1.598 -4.306 1.00 0.00 C ATOM 265 CG ARG A 17 11.212 -2.219 -5.684 1.00 0.00 C ATOM 266 CD ARG A 17 11.164 -3.738 -5.622 1.00 0.00 C ATOM 267 NE ARG A 17 12.307 -4.292 -4.900 1.00 0.00 N ATOM 268 CZ ARG A 17 12.699 -5.561 -4.995 1.00 0.00 C ATOM 269 NH1 ARG A 17 12.042 -6.410 -5.777 1.00 0.00 N ATOM 270 NH2 ARG A 17 13.749 -5.984 -4.304 1.00 0.00 N ATOM 0 H ARG A 17 11.480 0.289 -2.761 1.00 0.00 H new ATOM 0 HA ARG A 17 10.203 0.107 -5.301 1.00 0.00 H new ATOM 0 HB2 ARG A 17 12.041 -1.362 -3.907 1.00 0.00 H new ATOM 0 HB3 ARG A 17 10.606 -2.331 -3.635 1.00 0.00 H new ATOM 0 HG2 ARG A 17 10.421 -1.856 -6.340 1.00 0.00 H new ATOM 0 HG3 ARG A 17 12.159 -1.902 -6.120 1.00 0.00 H new ATOM 0 HD2 ARG A 17 10.241 -4.052 -5.135 1.00 0.00 H new ATOM 0 HD3 ARG A 17 11.144 -4.142 -6.634 1.00 0.00 H new ATOM 0 HE ARG A 17 12.835 -3.671 -4.288 1.00 0.00 H new ATOM 0 HH11 ARG A 17 11.232 -6.091 -6.309 1.00 0.00 H new ATOM 0 HH12 ARG A 17 12.347 -7.381 -5.846 1.00 0.00 H new ATOM 0 HH21 ARG A 17 14.256 -5.337 -3.700 1.00 0.00 H new ATOM 0 HH22 ARG A 17 14.049 -6.956 -4.377 1.00 0.00 H new ATOM 284 N SER A 18 8.085 -1.404 -4.816 1.00 0.00 N ATOM 285 CA SER A 18 6.701 -1.799 -4.582 1.00 0.00 C ATOM 286 C SER A 18 6.611 -2.832 -3.463 1.00 0.00 C ATOM 287 O SER A 18 7.629 -3.263 -2.920 1.00 0.00 O ATOM 288 CB SER A 18 6.088 -2.366 -5.864 1.00 0.00 C ATOM 289 OG SER A 18 5.867 -1.344 -6.820 1.00 0.00 O ATOM 0 H SER A 18 8.475 -1.735 -5.698 1.00 0.00 H new ATOM 0 HA SER A 18 6.143 -0.913 -4.280 1.00 0.00 H new ATOM 0 HB2 SER A 18 6.750 -3.123 -6.283 1.00 0.00 H new ATOM 0 HB3 SER A 18 5.145 -2.861 -5.632 1.00 0.00 H new ATOM 0 HG SER A 18 5.476 -1.733 -7.630 1.00 0.00 H new ATOM 295 N CYS A 19 5.387 -3.225 -3.124 1.00 0.00 N ATOM 296 CA CYS A 19 5.166 -4.210 -2.069 1.00 0.00 C ATOM 297 C CYS A 19 5.633 -5.591 -2.514 1.00 0.00 C ATOM 298 O CYS A 19 6.197 -5.748 -3.597 1.00 0.00 O ATOM 299 CB CYS A 19 3.685 -4.254 -1.688 1.00 0.00 C ATOM 300 SG CYS A 19 3.222 -3.099 -0.356 1.00 0.00 S ATOM 0 H CYS A 19 4.534 -2.878 -3.563 1.00 0.00 H new ATOM 0 HA CYS A 19 5.748 -3.913 -1.196 1.00 0.00 H new ATOM 0 HB2 CYS A 19 3.087 -4.030 -2.572 1.00 0.00 H new ATOM 0 HB3 CYS A 19 3.431 -5.268 -1.379 1.00 0.00 H new ATOM 305 N CYS A 20 5.395 -6.593 -1.672 1.00 0.00 N ATOM 306 CA CYS A 20 5.792 -7.963 -1.982 1.00 0.00 C ATOM 307 C CYS A 20 5.192 -8.421 -3.309 1.00 0.00 C ATOM 308 O CYS A 20 4.454 -7.679 -3.957 1.00 0.00 O ATOM 309 CB CYS A 20 5.358 -8.908 -0.860 1.00 0.00 C ATOM 310 SG CYS A 20 6.347 -8.758 0.663 1.00 0.00 S ATOM 0 H CYS A 20 4.930 -6.482 -0.771 1.00 0.00 H new ATOM 0 HA CYS A 20 6.878 -7.987 -2.070 1.00 0.00 H new ATOM 0 HB2 CYS A 20 4.312 -8.715 -0.622 1.00 0.00 H new ATOM 0 HB3 CYS A 20 5.419 -9.935 -1.220 1.00 0.00 H new ATOM 0 HG CYS A 20 6.768 -7.534 0.788 1.00 0.00 H new ATOM 315 N PHE A 21 5.515 -9.647 -3.707 1.00 0.00 N ATOM 316 CA PHE A 21 5.011 -10.205 -4.956 1.00 0.00 C ATOM 317 C PHE A 21 3.497 -10.390 -4.900 1.00 0.00 C ATOM 318 O PHE A 21 2.994 -11.257 -4.186 1.00 0.00 O ATOM 319 CB PHE A 21 5.692 -11.545 -5.250 1.00 0.00 C ATOM 320 CG PHE A 21 6.195 -11.666 -6.661 1.00 0.00 C ATOM 321 CD1 PHE A 21 7.474 -11.248 -6.992 1.00 0.00 C ATOM 322 CD2 PHE A 21 5.389 -12.198 -7.654 1.00 0.00 C ATOM 323 CE1 PHE A 21 7.940 -11.360 -8.288 1.00 0.00 C ATOM 324 CE2 PHE A 21 5.849 -12.312 -8.953 1.00 0.00 C ATOM 325 CZ PHE A 21 7.127 -11.892 -9.270 1.00 0.00 C ATOM 0 H PHE A 21 6.124 -10.274 -3.182 1.00 0.00 H new ATOM 0 HA PHE A 21 5.241 -9.504 -5.758 1.00 0.00 H new ATOM 0 HB2 PHE A 21 6.527 -11.677 -4.562 1.00 0.00 H new ATOM 0 HB3 PHE A 21 4.987 -12.353 -5.054 1.00 0.00 H new ATOM 0 HD1 PHE A 21 8.114 -10.830 -6.229 1.00 0.00 H new ATOM 0 HD2 PHE A 21 4.390 -12.528 -7.411 1.00 0.00 H new ATOM 0 HE1 PHE A 21 8.939 -11.032 -8.533 1.00 0.00 H new ATOM 0 HE2 PHE A 21 5.211 -12.728 -9.718 1.00 0.00 H new ATOM 0 HZ PHE A 21 7.489 -11.980 -10.284 1.00 0.00 H new ATOM 335 N GLY A 22 2.776 -9.570 -5.660 1.00 0.00 N ATOM 336 CA GLY A 22 1.329 -9.662 -5.682 1.00 0.00 C ATOM 337 C GLY A 22 0.656 -8.540 -4.916 1.00 0.00 C ATOM 338 O GLY A 22 -0.531 -8.276 -5.107 1.00 0.00 O ATOM 0 H GLY A 22 3.169 -8.845 -6.260 1.00 0.00 H new ATOM 0 HA2 GLY A 22 0.984 -9.647 -6.716 1.00 0.00 H new ATOM 0 HA3 GLY A 22 1.024 -10.619 -5.258 1.00 0.00 H new ATOM 342 N TYR A 23 1.410 -7.878 -4.043 1.00 0.00 N ATOM 343 CA TYR A 23 0.872 -6.780 -3.247 1.00 0.00 C ATOM 344 C TYR A 23 1.391 -5.436 -3.747 1.00 0.00 C ATOM 345 O TYR A 23 2.401 -5.370 -4.446 1.00 0.00 O ATOM 346 CB TYR A 23 1.239 -6.965 -1.773 1.00 0.00 C ATOM 347 CG TYR A 23 0.557 -8.148 -1.123 1.00 0.00 C ATOM 348 CD1 TYR A 23 1.122 -9.417 -1.177 1.00 0.00 C ATOM 349 CD2 TYR A 23 -0.652 -7.997 -0.457 1.00 0.00 C ATOM 350 CE1 TYR A 23 0.502 -10.500 -0.585 1.00 0.00 C ATOM 351 CE2 TYR A 23 -1.279 -9.076 0.138 1.00 0.00 C ATOM 352 CZ TYR A 23 -0.698 -10.325 0.071 1.00 0.00 C ATOM 353 OH TYR A 23 -1.319 -11.401 0.662 1.00 0.00 O ATOM 0 H TYR A 23 2.394 -8.083 -3.869 1.00 0.00 H new ATOM 0 HA TYR A 23 -0.213 -6.789 -3.350 1.00 0.00 H new ATOM 0 HB2 TYR A 23 2.319 -7.087 -1.689 1.00 0.00 H new ATOM 0 HB3 TYR A 23 0.977 -6.059 -1.226 1.00 0.00 H new ATOM 0 HD1 TYR A 23 2.062 -9.558 -1.690 1.00 0.00 H new ATOM 0 HD2 TYR A 23 -1.110 -7.020 -0.403 1.00 0.00 H new ATOM 0 HE1 TYR A 23 0.955 -11.479 -0.636 1.00 0.00 H new ATOM 0 HE2 TYR A 23 -2.219 -8.941 0.653 1.00 0.00 H new ATOM 0 HH TYR A 23 -2.154 -11.107 1.083 1.00 0.00 H new ATOM 363 N TYR A 24 0.692 -4.366 -3.381 1.00 0.00 N ATOM 364 CA TYR A 24 1.079 -3.020 -3.790 1.00 0.00 C ATOM 365 C TYR A 24 0.772 -2.009 -2.690 1.00 0.00 C ATOM 366 O TYR A 24 0.169 -2.349 -1.673 1.00 0.00 O ATOM 367 CB TYR A 24 0.356 -2.628 -5.082 1.00 0.00 C ATOM 368 CG TYR A 24 -1.136 -2.447 -4.914 1.00 0.00 C ATOM 369 CD1 TYR A 24 -1.938 -3.494 -4.479 1.00 0.00 C ATOM 370 CD2 TYR A 24 -1.741 -1.227 -5.189 1.00 0.00 C ATOM 371 CE1 TYR A 24 -3.302 -3.332 -4.325 1.00 0.00 C ATOM 372 CE2 TYR A 24 -3.104 -1.057 -5.036 1.00 0.00 C ATOM 373 CZ TYR A 24 -3.880 -2.112 -4.604 1.00 0.00 C ATOM 374 OH TYR A 24 -5.237 -1.946 -4.451 1.00 0.00 O ATOM 0 H TYR A 24 -0.146 -4.405 -2.801 1.00 0.00 H new ATOM 0 HA TYR A 24 2.154 -3.016 -3.971 1.00 0.00 H new ATOM 0 HB2 TYR A 24 0.785 -1.700 -5.461 1.00 0.00 H new ATOM 0 HB3 TYR A 24 0.537 -3.394 -5.836 1.00 0.00 H new ATOM 0 HD1 TYR A 24 -1.488 -4.451 -4.257 1.00 0.00 H new ATOM 0 HD2 TYR A 24 -1.137 -0.398 -5.528 1.00 0.00 H new ATOM 0 HE1 TYR A 24 -3.912 -4.157 -3.988 1.00 0.00 H new ATOM 0 HE2 TYR A 24 -3.559 -0.102 -5.254 1.00 0.00 H new ATOM 0 HH TYR A 24 -5.561 -2.537 -3.740 1.00 0.00 H new ATOM 384 N CYS A 25 1.190 -0.765 -2.901 1.00 0.00 N ATOM 385 CA CYS A 25 0.957 0.293 -1.925 1.00 0.00 C ATOM 386 C CYS A 25 -0.324 1.057 -2.244 1.00 0.00 C ATOM 387 O CYS A 25 -0.634 1.311 -3.408 1.00 0.00 O ATOM 388 CB CYS A 25 2.144 1.257 -1.892 1.00 0.00 C ATOM 389 SG CYS A 25 2.079 2.472 -0.536 1.00 0.00 S ATOM 0 H CYS A 25 1.691 -0.465 -3.738 1.00 0.00 H new ATOM 0 HA CYS A 25 0.847 -0.171 -0.945 1.00 0.00 H new ATOM 0 HB2 CYS A 25 3.064 0.680 -1.804 1.00 0.00 H new ATOM 0 HB3 CYS A 25 2.191 1.790 -2.841 1.00 0.00 H new ATOM 394 N ARG A 26 -1.065 1.421 -1.201 1.00 0.00 N ATOM 395 CA ARG A 26 -2.313 2.156 -1.370 1.00 0.00 C ATOM 396 C ARG A 26 -2.367 3.361 -0.436 1.00 0.00 C ATOM 397 O ARG A 26 -1.864 3.313 0.685 1.00 0.00 O ATOM 398 CB ARG A 26 -3.510 1.239 -1.106 1.00 0.00 C ATOM 399 CG ARG A 26 -3.861 0.343 -2.282 1.00 0.00 C ATOM 400 CD ARG A 26 -5.179 0.750 -2.921 1.00 0.00 C ATOM 401 NE ARG A 26 -6.320 0.468 -2.052 1.00 0.00 N ATOM 402 CZ ARG A 26 -7.579 0.402 -2.477 1.00 0.00 C ATOM 403 NH1 ARG A 26 -7.864 0.592 -3.760 1.00 0.00 N ATOM 404 NH2 ARG A 26 -8.556 0.142 -1.619 1.00 0.00 N ATOM 0 H ARG A 26 -0.822 1.219 -0.231 1.00 0.00 H new ATOM 0 HA ARG A 26 -2.357 2.514 -2.399 1.00 0.00 H new ATOM 0 HB2 ARG A 26 -3.296 0.617 -0.237 1.00 0.00 H new ATOM 0 HB3 ARG A 26 -4.377 1.850 -0.854 1.00 0.00 H new ATOM 0 HG2 ARG A 26 -3.066 0.389 -3.026 1.00 0.00 H new ATOM 0 HG3 ARG A 26 -3.923 -0.692 -1.946 1.00 0.00 H new ATOM 0 HD2 ARG A 26 -5.155 1.815 -3.154 1.00 0.00 H new ATOM 0 HD3 ARG A 26 -5.303 0.220 -3.865 1.00 0.00 H new ATOM 0 HE ARG A 26 -6.140 0.312 -1.060 1.00 0.00 H new ATOM 0 HH11 ARG A 26 -7.116 0.790 -4.425 1.00 0.00 H new ATOM 0 HH12 ARG A 26 -8.831 0.540 -4.081 1.00 0.00 H new ATOM 0 HH21 ARG A 26 -8.342 -0.007 -0.633 1.00 0.00 H new ATOM 0 HH22 ARG A 26 -9.521 0.091 -1.945 1.00 0.00 H new ATOM 418 N ARG A 27 -2.980 4.441 -0.909 1.00 0.00 N ATOM 419 CA ARG A 27 -3.102 5.659 -0.117 1.00 0.00 C ATOM 420 C ARG A 27 -4.427 5.688 0.637 1.00 0.00 C ATOM 421 O ARG A 27 -5.411 5.087 0.207 1.00 0.00 O ATOM 422 CB ARG A 27 -2.987 6.891 -1.018 1.00 0.00 C ATOM 423 CG ARG A 27 -4.092 6.988 -2.058 1.00 0.00 C ATOM 424 CD ARG A 27 -3.553 7.440 -3.406 1.00 0.00 C ATOM 425 NE ARG A 27 -2.735 8.646 -3.293 1.00 0.00 N ATOM 426 CZ ARG A 27 -2.414 9.424 -4.324 1.00 0.00 C ATOM 427 NH1 ARG A 27 -2.840 9.127 -5.545 1.00 0.00 N ATOM 428 NH2 ARG A 27 -1.666 10.502 -4.133 1.00 0.00 N ATOM 0 H ARG A 27 -3.400 4.497 -1.837 1.00 0.00 H new ATOM 0 HA ARG A 27 -2.291 5.672 0.611 1.00 0.00 H new ATOM 0 HB2 ARG A 27 -3.003 7.787 -0.398 1.00 0.00 H new ATOM 0 HB3 ARG A 27 -2.022 6.871 -1.525 1.00 0.00 H new ATOM 0 HG2 ARG A 27 -4.577 6.018 -2.166 1.00 0.00 H new ATOM 0 HG3 ARG A 27 -4.854 7.689 -1.716 1.00 0.00 H new ATOM 0 HD2 ARG A 27 -2.959 6.639 -3.846 1.00 0.00 H new ATOM 0 HD3 ARG A 27 -4.385 7.629 -4.084 1.00 0.00 H new ATOM 0 HE ARG A 27 -2.390 8.907 -2.369 1.00 0.00 H new ATOM 0 HH11 ARG A 27 -3.416 8.299 -5.697 1.00 0.00 H new ATOM 0 HH12 ARG A 27 -2.591 9.727 -6.332 1.00 0.00 H new ATOM 0 HH21 ARG A 27 -1.337 10.735 -3.196 1.00 0.00 H new ATOM 0 HH22 ARG A 27 -1.420 11.098 -4.923 1.00 0.00 H new ATOM 442 N ASP A 28 -4.445 6.391 1.764 1.00 0.00 N ATOM 443 CA ASP A 28 -5.649 6.500 2.578 1.00 0.00 C ATOM 444 C ASP A 28 -6.773 7.179 1.804 1.00 0.00 C ATOM 445 O ASP A 28 -7.844 6.604 1.608 1.00 0.00 O ATOM 446 CB ASP A 28 -5.356 7.282 3.860 1.00 0.00 C ATOM 447 CG ASP A 28 -4.686 6.427 4.919 1.00 0.00 C ATOM 448 OD1 ASP A 28 -4.035 5.427 4.550 1.00 0.00 O ATOM 449 OD2 ASP A 28 -4.813 6.759 6.116 1.00 0.00 O ATOM 0 H ASP A 28 -3.639 6.894 2.134 1.00 0.00 H new ATOM 0 HA ASP A 28 -5.970 5.491 2.839 1.00 0.00 H new ATOM 0 HB2 ASP A 28 -4.716 8.132 3.625 1.00 0.00 H new ATOM 0 HB3 ASP A 28 -6.288 7.684 4.258 1.00 0.00 H new ATOM 454 N PHE A 29 -6.521 8.409 1.366 1.00 0.00 N ATOM 455 CA PHE A 29 -7.511 9.171 0.614 1.00 0.00 C ATOM 456 C PHE A 29 -6.830 10.117 -0.373 1.00 0.00 C ATOM 457 O PHE A 29 -5.647 10.427 -0.231 1.00 0.00 O ATOM 458 CB PHE A 29 -8.406 9.967 1.567 1.00 0.00 C ATOM 459 CG PHE A 29 -7.673 10.544 2.747 1.00 0.00 C ATOM 460 CD1 PHE A 29 -7.516 9.805 3.909 1.00 0.00 C ATOM 461 CD2 PHE A 29 -7.143 11.822 2.691 1.00 0.00 C ATOM 462 CE1 PHE A 29 -6.843 10.333 4.995 1.00 0.00 C ATOM 463 CE2 PHE A 29 -6.468 12.355 3.774 1.00 0.00 C ATOM 464 CZ PHE A 29 -6.318 11.609 4.927 1.00 0.00 C ATOM 0 H PHE A 29 -5.639 8.899 1.519 1.00 0.00 H new ATOM 0 HA PHE A 29 -8.127 8.468 0.053 1.00 0.00 H new ATOM 0 HB2 PHE A 29 -8.880 10.778 1.014 1.00 0.00 H new ATOM 0 HB3 PHE A 29 -9.204 9.318 1.928 1.00 0.00 H new ATOM 0 HD1 PHE A 29 -7.924 8.807 3.967 1.00 0.00 H new ATOM 0 HD2 PHE A 29 -7.258 12.409 1.792 1.00 0.00 H new ATOM 0 HE1 PHE A 29 -6.728 9.748 5.896 1.00 0.00 H new ATOM 0 HE2 PHE A 29 -6.059 13.353 3.718 1.00 0.00 H new ATOM 0 HZ PHE A 29 -5.791 12.023 5.774 1.00 0.00 H new ATOM 474 N PRO A 30 -7.571 10.591 -1.389 1.00 0.00 N ATOM 475 CA PRO A 30 -7.034 11.508 -2.399 1.00 0.00 C ATOM 476 C PRO A 30 -6.358 12.722 -1.771 1.00 0.00 C ATOM 477 O PRO A 30 -7.025 13.652 -1.320 1.00 0.00 O ATOM 478 CB PRO A 30 -8.269 11.936 -3.208 1.00 0.00 C ATOM 479 CG PRO A 30 -9.448 11.476 -2.416 1.00 0.00 C ATOM 480 CD PRO A 30 -8.985 10.282 -1.636 1.00 0.00 C ATOM 0 HA PRO A 30 -6.265 11.032 -3.007 1.00 0.00 H new ATOM 0 HB2 PRO A 30 -8.290 13.017 -3.349 1.00 0.00 H new ATOM 0 HB3 PRO A 30 -8.263 11.485 -4.200 1.00 0.00 H new ATOM 0 HG2 PRO A 30 -9.801 12.263 -1.750 1.00 0.00 H new ATOM 0 HG3 PRO A 30 -10.280 11.215 -3.071 1.00 0.00 H new ATOM 0 HD2 PRO A 30 -9.543 10.163 -0.707 1.00 0.00 H new ATOM 0 HD3 PRO A 30 -9.106 9.357 -2.200 1.00 0.00 H new ATOM 488 N GLY A 31 -5.030 12.703 -1.743 1.00 0.00 N ATOM 489 CA GLY A 31 -4.282 13.805 -1.167 1.00 0.00 C ATOM 490 C GLY A 31 -3.494 13.392 0.061 1.00 0.00 C ATOM 491 O GLY A 31 -3.219 14.214 0.936 1.00 0.00 O ATOM 0 H GLY A 31 -4.457 11.943 -2.110 1.00 0.00 H new ATOM 0 HA2 GLY A 31 -3.599 14.207 -1.915 1.00 0.00 H new ATOM 0 HA3 GLY A 31 -4.970 14.607 -0.900 1.00 0.00 H new ATOM 495 N SER A 32 -3.129 12.115 0.128 1.00 0.00 N ATOM 496 CA SER A 32 -2.367 11.594 1.257 1.00 0.00 C ATOM 497 C SER A 32 -0.933 11.278 0.844 1.00 0.00 C ATOM 498 O SER A 32 -0.623 11.194 -0.344 1.00 0.00 O ATOM 499 CB SER A 32 -3.038 10.339 1.817 1.00 0.00 C ATOM 500 OG SER A 32 -2.559 10.041 3.117 1.00 0.00 O ATOM 0 H SER A 32 -3.349 11.422 -0.587 1.00 0.00 H new ATOM 0 HA SER A 32 -2.343 12.360 2.032 1.00 0.00 H new ATOM 0 HB2 SER A 32 -4.118 10.484 1.848 1.00 0.00 H new ATOM 0 HB3 SER A 32 -2.848 9.495 1.154 1.00 0.00 H new ATOM 0 HG SER A 32 -2.139 9.155 3.116 1.00 0.00 H new ATOM 506 N ILE A 33 -0.061 11.109 1.833 1.00 0.00 N ATOM 507 CA ILE A 33 1.340 10.806 1.571 1.00 0.00 C ATOM 508 C ILE A 33 1.700 9.397 2.044 1.00 0.00 C ATOM 509 O ILE A 33 2.566 8.742 1.464 1.00 0.00 O ATOM 510 CB ILE A 33 2.269 11.838 2.245 1.00 0.00 C ATOM 511 CG1 ILE A 33 3.738 11.502 1.972 1.00 0.00 C ATOM 512 CG2 ILE A 33 1.998 11.906 3.740 1.00 0.00 C ATOM 513 CD1 ILE A 33 4.674 12.672 2.179 1.00 0.00 C ATOM 0 H ILE A 33 -0.300 11.177 2.822 1.00 0.00 H new ATOM 0 HA ILE A 33 1.485 10.858 0.492 1.00 0.00 H new ATOM 0 HB ILE A 33 2.061 12.819 1.817 1.00 0.00 H new ATOM 0 HG12 ILE A 33 4.042 10.684 2.625 1.00 0.00 H new ATOM 0 HG13 ILE A 33 3.836 11.145 0.947 1.00 0.00 H new ATOM 0 HG21 ILE A 33 2.663 12.639 4.197 1.00 0.00 H new ATOM 0 HG22 ILE A 33 0.962 12.200 3.909 1.00 0.00 H new ATOM 0 HG23 ILE A 33 2.175 10.928 4.187 1.00 0.00 H new ATOM 0 HD11 ILE A 33 5.697 12.361 1.968 1.00 0.00 H new ATOM 0 HD12 ILE A 33 4.395 13.484 1.507 1.00 0.00 H new ATOM 0 HD13 ILE A 33 4.605 13.015 3.211 1.00 0.00 H new ATOM 525 N PHE A 34 1.022 8.930 3.091 1.00 0.00 N ATOM 526 CA PHE A 34 1.266 7.593 3.627 1.00 0.00 C ATOM 527 C PHE A 34 -0.033 6.799 3.725 1.00 0.00 C ATOM 528 O PHE A 34 -1.087 7.348 4.047 1.00 0.00 O ATOM 529 CB PHE A 34 1.931 7.670 5.004 1.00 0.00 C ATOM 530 CG PHE A 34 3.415 7.904 4.947 1.00 0.00 C ATOM 531 CD1 PHE A 34 3.925 9.124 4.534 1.00 0.00 C ATOM 532 CD2 PHE A 34 4.301 6.901 5.308 1.00 0.00 C ATOM 533 CE1 PHE A 34 5.288 9.339 4.480 1.00 0.00 C ATOM 534 CE2 PHE A 34 5.666 7.109 5.257 1.00 0.00 C ATOM 535 CZ PHE A 34 6.161 8.331 4.842 1.00 0.00 C ATOM 0 H PHE A 34 0.301 9.457 3.584 1.00 0.00 H new ATOM 0 HA PHE A 34 1.939 7.080 2.940 1.00 0.00 H new ATOM 0 HB2 PHE A 34 1.467 8.473 5.577 1.00 0.00 H new ATOM 0 HB3 PHE A 34 1.739 6.742 5.543 1.00 0.00 H new ATOM 0 HD1 PHE A 34 3.248 9.917 4.251 1.00 0.00 H new ATOM 0 HD2 PHE A 34 3.919 5.944 5.633 1.00 0.00 H new ATOM 0 HE1 PHE A 34 5.672 10.295 4.155 1.00 0.00 H new ATOM 0 HE2 PHE A 34 6.345 6.318 5.541 1.00 0.00 H new ATOM 0 HZ PHE A 34 7.227 8.498 4.801 1.00 0.00 H new ATOM 545 N GLY A 35 0.054 5.502 3.446 1.00 0.00 N ATOM 546 CA GLY A 35 -1.118 4.649 3.506 1.00 0.00 C ATOM 547 C GLY A 35 -0.785 3.238 3.954 1.00 0.00 C ATOM 548 O GLY A 35 0.127 3.034 4.756 1.00 0.00 O ATOM 0 H GLY A 35 0.916 5.027 3.179 1.00 0.00 H new ATOM 0 HA2 GLY A 35 -1.845 5.083 4.192 1.00 0.00 H new ATOM 0 HA3 GLY A 35 -1.589 4.614 2.524 1.00 0.00 H new ATOM 552 N THR A 36 -1.525 2.263 3.435 1.00 0.00 N ATOM 553 CA THR A 36 -1.303 0.866 3.786 1.00 0.00 C ATOM 554 C THR A 36 -1.113 0.012 2.536 1.00 0.00 C ATOM 555 O THR A 36 -1.504 0.405 1.438 1.00 0.00 O ATOM 556 CB THR A 36 -2.479 0.334 4.607 1.00 0.00 C ATOM 557 OG1 THR A 36 -2.951 1.322 5.505 1.00 0.00 O ATOM 558 CG2 THR A 36 -2.135 -0.897 5.418 1.00 0.00 C ATOM 0 H THR A 36 -2.283 2.415 2.770 1.00 0.00 H new ATOM 0 HA THR A 36 -0.393 0.808 4.384 1.00 0.00 H new ATOM 0 HB THR A 36 -3.243 0.066 3.877 1.00 0.00 H new ATOM 0 HG1 THR A 36 -3.704 0.963 6.020 1.00 0.00 H new ATOM 0 HG21 THR A 36 -3.013 -1.222 5.976 1.00 0.00 H new ATOM 0 HG22 THR A 36 -1.814 -1.696 4.749 1.00 0.00 H new ATOM 0 HG23 THR A 36 -1.330 -0.661 6.114 1.00 0.00 H new ATOM 566 N CYS A 37 -0.508 -1.160 2.712 1.00 0.00 N ATOM 567 CA CYS A 37 -0.265 -2.070 1.600 1.00 0.00 C ATOM 568 C CYS A 37 -1.379 -3.106 1.491 1.00 0.00 C ATOM 569 O CYS A 37 -1.766 -3.723 2.483 1.00 0.00 O ATOM 570 CB CYS A 37 1.084 -2.772 1.773 1.00 0.00 C ATOM 571 SG CYS A 37 1.519 -3.898 0.407 1.00 0.00 S ATOM 0 H CYS A 37 -0.178 -1.500 3.615 1.00 0.00 H new ATOM 0 HA CYS A 37 -0.247 -1.484 0.681 1.00 0.00 H new ATOM 0 HB2 CYS A 37 1.864 -2.017 1.870 1.00 0.00 H new ATOM 0 HB3 CYS A 37 1.070 -3.337 2.705 1.00 0.00 H new ATOM 576 N SER A 38 -1.891 -3.293 0.277 1.00 0.00 N ATOM 577 CA SER A 38 -2.961 -4.255 0.039 1.00 0.00 C ATOM 578 C SER A 38 -2.620 -5.170 -1.133 1.00 0.00 C ATOM 579 O SER A 38 -1.684 -4.906 -1.887 1.00 0.00 O ATOM 580 CB SER A 38 -4.277 -3.526 -0.234 1.00 0.00 C ATOM 581 OG SER A 38 -4.799 -2.953 0.953 1.00 0.00 O ATOM 0 H SER A 38 -1.582 -2.791 -0.555 1.00 0.00 H new ATOM 0 HA SER A 38 -3.071 -4.868 0.934 1.00 0.00 H new ATOM 0 HB2 SER A 38 -4.116 -2.746 -0.978 1.00 0.00 H new ATOM 0 HB3 SER A 38 -5.002 -4.223 -0.654 1.00 0.00 H new ATOM 0 HG SER A 38 -5.640 -2.491 0.751 1.00 0.00 H new ATOM 587 N ARG A 39 -3.386 -6.247 -1.279 1.00 0.00 N ATOM 588 CA ARG A 39 -3.165 -7.201 -2.360 1.00 0.00 C ATOM 589 C ARG A 39 -3.688 -6.656 -3.684 1.00 0.00 C ATOM 590 O ARG A 39 -4.823 -6.185 -3.769 1.00 0.00 O ATOM 591 CB ARG A 39 -3.845 -8.534 -2.040 1.00 0.00 C ATOM 592 CG ARG A 39 -5.344 -8.413 -1.815 1.00 0.00 C ATOM 593 CD ARG A 39 -6.129 -8.819 -3.052 1.00 0.00 C ATOM 594 NE ARG A 39 -7.480 -9.264 -2.719 1.00 0.00 N ATOM 595 CZ ARG A 39 -8.478 -9.325 -3.599 1.00 0.00 C ATOM 596 NH1 ARG A 39 -8.282 -8.971 -4.863 1.00 0.00 N ATOM 597 NH2 ARG A 39 -9.676 -9.742 -3.213 1.00 0.00 N ATOM 0 H ARG A 39 -4.165 -6.481 -0.663 1.00 0.00 H new ATOM 0 HA ARG A 39 -2.091 -7.362 -2.453 1.00 0.00 H new ATOM 0 HB2 ARG A 39 -3.664 -9.231 -2.858 1.00 0.00 H new ATOM 0 HB3 ARG A 39 -3.386 -8.962 -1.149 1.00 0.00 H new ATOM 0 HG2 ARG A 39 -5.638 -9.041 -0.974 1.00 0.00 H new ATOM 0 HG3 ARG A 39 -5.591 -7.386 -1.547 1.00 0.00 H new ATOM 0 HD2 ARG A 39 -6.184 -7.975 -3.740 1.00 0.00 H new ATOM 0 HD3 ARG A 39 -5.601 -9.619 -3.571 1.00 0.00 H new ATOM 0 HE ARG A 39 -7.670 -9.544 -1.757 1.00 0.00 H new ATOM 0 HH11 ARG A 39 -7.363 -8.650 -5.166 1.00 0.00 H new ATOM 0 HH12 ARG A 39 -9.051 -9.020 -5.531 1.00 0.00 H new ATOM 0 HH21 ARG A 39 -9.833 -10.016 -2.243 1.00 0.00 H new ATOM 0 HH22 ARG A 39 -10.441 -9.789 -3.886 1.00 0.00 H new ATOM 611 N ARG A 40 -2.854 -6.724 -4.717 1.00 0.00 N ATOM 612 CA ARG A 40 -3.232 -6.237 -6.039 1.00 0.00 C ATOM 613 C ARG A 40 -4.369 -7.071 -6.622 1.00 0.00 C ATOM 614 O ARG A 40 -5.413 -6.537 -6.998 1.00 0.00 O ATOM 615 CB ARG A 40 -2.023 -6.264 -6.978 1.00 0.00 C ATOM 616 CG ARG A 40 -1.721 -4.917 -7.618 1.00 0.00 C ATOM 617 CD ARG A 40 -1.923 -4.954 -9.125 1.00 0.00 C ATOM 618 NE ARG A 40 -0.658 -5.092 -9.845 1.00 0.00 N ATOM 619 CZ ARG A 40 0.213 -4.099 -10.008 1.00 0.00 C ATOM 620 NH1 ARG A 40 -0.038 -2.897 -9.505 1.00 0.00 N ATOM 621 NH2 ARG A 40 1.340 -4.309 -10.676 1.00 0.00 N ATOM 0 H ARG A 40 -1.912 -7.112 -4.664 1.00 0.00 H new ATOM 0 HA ARG A 40 -3.580 -5.209 -5.937 1.00 0.00 H new ATOM 0 HB2 ARG A 40 -1.147 -6.597 -6.421 1.00 0.00 H new ATOM 0 HB3 ARG A 40 -2.199 -6.999 -7.763 1.00 0.00 H new ATOM 0 HG2 ARG A 40 -2.366 -4.154 -7.183 1.00 0.00 H new ATOM 0 HG3 ARG A 40 -0.693 -4.630 -7.395 1.00 0.00 H new ATOM 0 HD2 ARG A 40 -2.579 -5.786 -9.382 1.00 0.00 H new ATOM 0 HD3 ARG A 40 -2.425 -4.041 -9.446 1.00 0.00 H new ATOM 0 HE ARG A 40 -0.430 -6.002 -10.246 1.00 0.00 H new ATOM 0 HH11 ARG A 40 -0.902 -2.730 -8.990 1.00 0.00 H new ATOM 0 HH12 ARG A 40 0.634 -2.140 -9.633 1.00 0.00 H new ATOM 0 HH21 ARG A 40 1.538 -5.231 -11.064 1.00 0.00 H new ATOM 0 HH22 ARG A 40 2.008 -3.548 -10.801 1.00 0.00 H new