USER MOD reduce.3.24.130724 H: found=0, std=0, add=324, rem=0, adj=14 USER MOD reduce.3.24.130724 removed 317 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 Set 1.1: A 24 CYS SG : rot -140:sc= -2.86! USER MOD Set 1.2: A 27 CYS SG : rot -95:sc= -1 USER MOD Set 1.3: A 49 GLN : amide:sc= -0.0381 K(o=-3.4,f=-2.3) USER MOD Set 1.4: A 50 CYS SG : rot 180:sc= 0.484 USER MOD Set 2.1: A 12 CYS SG : rot -159:sc= -2.55! USER MOD Set 2.2: A 15 CYS SG : rot -93:sc= -3.25! USER MOD Set 2.3: A 32 HIS : no HE2:sc= -1.59! X(o=-12!,f=-12) USER MOD Set 2.4: A 35 CYS SG : rot -142:sc= -4.94! USER MOD Single : A 9 MET CE :methyl 155:sc= 0 (180deg=-0.263) USER MOD Single : A 16 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 23 CYS SG : rot -70:sc= 0.126 USER MOD Single : A 26 THR OG1 : rot -34:sc= 0.687 USER MOD Single : A 29 SER OG : rot -70:sc= -0.441 USER MOD Single : A 30 SER OG : rot 84:sc= 1.18 USER MOD Single : A 31 TYR OH : rot 180:sc= 0 USER MOD Single : A 34 HIS : no HD1:sc= -0.447 X(o=-0.45,f=-0.16) USER MOD Single : A 41 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 107 N MET A 9 -7.410 4.594 -0.872 1.00 0.00 N ATOM 108 CA MET A 9 -6.492 5.613 -0.385 1.00 0.00 C ATOM 109 C MET A 9 -5.381 5.857 -1.400 1.00 0.00 C ATOM 110 O MET A 9 -4.705 4.921 -1.822 1.00 0.00 O ATOM 111 CB MET A 9 -5.871 5.177 0.945 1.00 0.00 C ATOM 112 CG MET A 9 -6.748 5.444 2.157 1.00 0.00 C ATOM 113 SD MET A 9 -6.452 4.272 3.494 1.00 0.00 S ATOM 114 CE MET A 9 -7.059 5.209 4.893 1.00 0.00 C ATOM 0 HA MET A 9 -7.055 6.535 -0.238 1.00 0.00 H new ATOM 0 HB2 MET A 9 -5.650 4.111 0.898 1.00 0.00 H new ATOM 0 HB3 MET A 9 -4.921 5.694 1.077 1.00 0.00 H new ATOM 0 HG2 MET A 9 -6.565 6.456 2.518 1.00 0.00 H new ATOM 0 HG3 MET A 9 -7.796 5.396 1.861 1.00 0.00 H new ATOM 0 HE1 MET A 9 -7.364 4.525 5.685 1.00 0.00 H new ATOM 0 HE2 MET A 9 -6.269 5.863 5.263 1.00 0.00 H new ATOM 0 HE3 MET A 9 -7.914 5.811 4.585 1.00 0.00 H new ATOM 124 N GLU A 10 -5.137 7.120 -1.721 1.00 0.00 N ATOM 125 CA GLU A 10 -4.030 7.482 -2.602 1.00 0.00 C ATOM 126 C GLU A 10 -2.785 7.742 -1.767 1.00 0.00 C ATOM 127 O GLU A 10 -1.707 8.030 -2.286 1.00 0.00 O ATOM 128 CB GLU A 10 -4.370 8.713 -3.441 1.00 0.00 C ATOM 129 CG GLU A 10 -5.790 9.214 -3.248 1.00 0.00 C ATOM 130 CD GLU A 10 -5.883 10.256 -2.160 1.00 0.00 C ATOM 131 OE1 GLU A 10 -5.889 9.879 -0.971 1.00 0.00 O ATOM 132 OE2 GLU A 10 -5.937 11.459 -2.487 1.00 0.00 O ATOM 0 H GLU A 10 -5.688 7.911 -1.387 1.00 0.00 H new ATOM 0 HA GLU A 10 -3.846 6.654 -3.287 1.00 0.00 H new ATOM 0 HB2 GLU A 10 -3.675 9.515 -3.191 1.00 0.00 H new ATOM 0 HB3 GLU A 10 -4.218 8.476 -4.494 1.00 0.00 H new ATOM 0 HG2 GLU A 10 -6.155 9.635 -4.185 1.00 0.00 H new ATOM 0 HG3 GLU A 10 -6.440 8.374 -3.001 1.00 0.00 H new ATOM 139 N PHE A 11 -2.936 7.539 -0.473 1.00 0.00 N ATOM 140 CA PHE A 11 -1.832 7.631 0.456 1.00 0.00 C ATOM 141 C PHE A 11 -1.755 6.339 1.259 1.00 0.00 C ATOM 142 O PHE A 11 -2.633 5.482 1.144 1.00 0.00 O ATOM 143 CB PHE A 11 -1.998 8.848 1.382 1.00 0.00 C ATOM 144 CG PHE A 11 -3.004 8.657 2.489 1.00 0.00 C ATOM 145 CD1 PHE A 11 -4.363 8.689 2.228 1.00 0.00 C ATOM 146 CD2 PHE A 11 -2.585 8.449 3.792 1.00 0.00 C ATOM 147 CE1 PHE A 11 -5.282 8.515 3.247 1.00 0.00 C ATOM 148 CE2 PHE A 11 -3.500 8.275 4.813 1.00 0.00 C ATOM 149 CZ PHE A 11 -4.850 8.308 4.541 1.00 0.00 C ATOM 0 H PHE A 11 -3.829 7.306 -0.038 1.00 0.00 H new ATOM 0 HA PHE A 11 -0.902 7.768 -0.095 1.00 0.00 H new ATOM 0 HB2 PHE A 11 -1.031 9.087 1.824 1.00 0.00 H new ATOM 0 HB3 PHE A 11 -2.296 9.708 0.782 1.00 0.00 H new ATOM 0 HD1 PHE A 11 -4.709 8.852 1.218 1.00 0.00 H new ATOM 0 HD2 PHE A 11 -1.528 8.422 4.014 1.00 0.00 H new ATOM 0 HE1 PHE A 11 -6.340 8.541 3.029 1.00 0.00 H new ATOM 0 HE2 PHE A 11 -3.157 8.113 5.824 1.00 0.00 H new ATOM 0 HZ PHE A 11 -5.567 8.172 5.337 1.00 0.00 H new ATOM 159 N CYS A 12 -0.695 6.173 2.026 1.00 0.00 N ATOM 160 CA CYS A 12 -0.518 4.963 2.804 1.00 0.00 C ATOM 161 C CYS A 12 -1.473 4.922 3.974 1.00 0.00 C ATOM 162 O CYS A 12 -1.432 5.787 4.844 1.00 0.00 O ATOM 163 CB CYS A 12 0.900 4.868 3.335 1.00 0.00 C ATOM 164 SG CYS A 12 2.048 4.058 2.222 1.00 0.00 S ATOM 0 H CYS A 12 0.054 6.858 2.127 1.00 0.00 H new ATOM 0 HA CYS A 12 -0.722 4.122 2.141 1.00 0.00 H new ATOM 0 HB2 CYS A 12 1.265 5.873 3.547 1.00 0.00 H new ATOM 0 HB3 CYS A 12 0.886 4.328 4.281 1.00 0.00 H new ATOM 0 HG CYS A 12 3.072 3.624 2.895 1.00 0.00 H new ATOM 170 N ARG A 13 -2.214 3.834 4.070 1.00 0.00 N ATOM 171 CA ARG A 13 -3.079 3.599 5.219 1.00 0.00 C ATOM 172 C ARG A 13 -2.242 3.410 6.484 1.00 0.00 C ATOM 173 O ARG A 13 -2.759 3.442 7.598 1.00 0.00 O ATOM 174 CB ARG A 13 -3.954 2.364 4.989 1.00 0.00 C ATOM 175 CG ARG A 13 -3.804 1.749 3.607 1.00 0.00 C ATOM 176 CD ARG A 13 -4.655 0.502 3.457 1.00 0.00 C ATOM 177 NE ARG A 13 -6.060 0.761 3.766 1.00 0.00 N ATOM 178 CZ ARG A 13 -7.035 -0.127 3.592 1.00 0.00 C ATOM 179 NH1 ARG A 13 -6.761 -1.338 3.120 1.00 0.00 N ATOM 180 NH2 ARG A 13 -8.285 0.199 3.891 1.00 0.00 N ATOM 0 H ARG A 13 -2.237 3.096 3.367 1.00 0.00 H new ATOM 0 HA ARG A 13 -3.723 4.469 5.345 1.00 0.00 H new ATOM 0 HB2 ARG A 13 -3.708 1.612 5.739 1.00 0.00 H new ATOM 0 HB3 ARG A 13 -4.998 2.637 5.143 1.00 0.00 H new ATOM 0 HG2 ARG A 13 -4.090 2.479 2.850 1.00 0.00 H new ATOM 0 HG3 ARG A 13 -2.758 1.500 3.430 1.00 0.00 H new ATOM 0 HD2 ARG A 13 -4.571 0.125 2.438 1.00 0.00 H new ATOM 0 HD3 ARG A 13 -4.276 -0.278 4.117 1.00 0.00 H new ATOM 0 HE ARG A 13 -6.308 1.678 4.137 1.00 0.00 H new ATOM 0 HH11 ARG A 13 -5.800 -1.590 2.889 1.00 0.00 H new ATOM 0 HH12 ARG A 13 -7.512 -2.016 2.988 1.00 0.00 H new ATOM 0 HH21 ARG A 13 -8.497 1.129 4.253 1.00 0.00 H new ATOM 0 HH22 ARG A 13 -9.035 -0.480 3.759 1.00 0.00 H new ATOM 194 N VAL A 14 -0.948 3.178 6.291 1.00 0.00 N ATOM 195 CA VAL A 14 -0.038 2.932 7.398 1.00 0.00 C ATOM 196 C VAL A 14 0.811 4.168 7.716 1.00 0.00 C ATOM 197 O VAL A 14 0.692 4.741 8.801 1.00 0.00 O ATOM 198 CB VAL A 14 0.883 1.734 7.089 1.00 0.00 C ATOM 199 CG1 VAL A 14 1.842 1.467 8.242 1.00 0.00 C ATOM 200 CG2 VAL A 14 0.053 0.497 6.780 1.00 0.00 C ATOM 0 H VAL A 14 -0.506 3.156 5.372 1.00 0.00 H new ATOM 0 HA VAL A 14 -0.647 2.702 8.272 1.00 0.00 H new ATOM 0 HB VAL A 14 1.480 1.980 6.211 1.00 0.00 H new ATOM 0 HG11 VAL A 14 2.479 0.617 7.996 1.00 0.00 H new ATOM 0 HG12 VAL A 14 2.461 2.348 8.411 1.00 0.00 H new ATOM 0 HG13 VAL A 14 1.273 1.245 9.145 1.00 0.00 H new ATOM 0 HG21 VAL A 14 0.716 -0.341 6.564 1.00 0.00 H new ATOM 0 HG22 VAL A 14 -0.571 0.254 7.640 1.00 0.00 H new ATOM 0 HG23 VAL A 14 -0.581 0.691 5.915 1.00 0.00 H new ATOM 210 N CYS A 15 1.735 4.508 6.818 1.00 0.00 N ATOM 211 CA CYS A 15 2.697 5.577 7.079 1.00 0.00 C ATOM 212 C CYS A 15 2.088 6.964 6.856 1.00 0.00 C ATOM 213 O CYS A 15 2.686 7.973 7.229 1.00 0.00 O ATOM 214 CB CYS A 15 3.939 5.387 6.198 1.00 0.00 C ATOM 215 SG CYS A 15 3.861 6.212 4.573 1.00 0.00 S ATOM 0 H CYS A 15 1.837 4.061 5.907 1.00 0.00 H new ATOM 0 HA CYS A 15 2.985 5.518 8.129 1.00 0.00 H new ATOM 0 HB2 CYS A 15 4.810 5.760 6.737 1.00 0.00 H new ATOM 0 HB3 CYS A 15 4.095 4.320 6.040 1.00 0.00 H new ATOM 0 HG CYS A 15 3.393 5.383 3.687 1.00 0.00 H new ATOM 220 N LYS A 16 0.903 6.993 6.241 1.00 0.00 N ATOM 221 CA LYS A 16 0.171 8.235 5.955 1.00 0.00 C ATOM 222 C LYS A 16 0.778 9.003 4.779 1.00 0.00 C ATOM 223 O LYS A 16 0.209 9.993 4.322 1.00 0.00 O ATOM 224 CB LYS A 16 0.094 9.139 7.189 1.00 0.00 C ATOM 225 CG LYS A 16 -0.975 8.715 8.181 1.00 0.00 C ATOM 226 CD LYS A 16 -2.212 9.585 8.066 1.00 0.00 C ATOM 227 CE LYS A 16 -3.322 9.095 8.979 1.00 0.00 C ATOM 228 NZ LYS A 16 -3.847 10.180 9.848 1.00 0.00 N ATOM 0 H LYS A 16 0.420 6.152 5.925 1.00 0.00 H new ATOM 0 HA LYS A 16 -0.841 7.939 5.677 1.00 0.00 H new ATOM 0 HB2 LYS A 16 1.063 9.142 7.689 1.00 0.00 H new ATOM 0 HB3 LYS A 16 -0.103 10.162 6.869 1.00 0.00 H new ATOM 0 HG2 LYS A 16 -1.243 7.673 8.006 1.00 0.00 H new ATOM 0 HG3 LYS A 16 -0.578 8.776 9.194 1.00 0.00 H new ATOM 0 HD2 LYS A 16 -1.959 10.615 8.319 1.00 0.00 H new ATOM 0 HD3 LYS A 16 -2.562 9.587 7.034 1.00 0.00 H new ATOM 0 HE2 LYS A 16 -4.134 8.688 8.376 1.00 0.00 H new ATOM 0 HE3 LYS A 16 -2.948 8.282 9.601 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 -4.603 9.803 10.455 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 -3.078 10.552 10.442 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 -4.228 10.945 9.256 1.00 0.00 H new ATOM 242 N ASP A 17 1.897 8.520 4.257 1.00 0.00 N ATOM 243 CA ASP A 17 2.531 9.152 3.106 1.00 0.00 C ATOM 244 C ASP A 17 2.025 8.524 1.820 1.00 0.00 C ATOM 245 O ASP A 17 1.905 7.299 1.725 1.00 0.00 O ATOM 246 CB ASP A 17 4.051 9.015 3.180 1.00 0.00 C ATOM 247 CG ASP A 17 4.740 10.313 3.546 1.00 0.00 C ATOM 248 OD1 ASP A 17 4.084 11.373 3.514 1.00 0.00 O ATOM 249 OD2 ASP A 17 5.944 10.279 3.880 1.00 0.00 O ATOM 0 H ASP A 17 2.384 7.696 4.610 1.00 0.00 H new ATOM 0 HA ASP A 17 2.275 10.211 3.117 1.00 0.00 H new ATOM 0 HB2 ASP A 17 4.307 8.253 3.916 1.00 0.00 H new ATOM 0 HB3 ASP A 17 4.427 8.668 2.218 1.00 0.00 H new ATOM 254 N GLY A 18 1.720 9.356 0.838 1.00 0.00 N ATOM 255 CA GLY A 18 1.215 8.858 -0.423 1.00 0.00 C ATOM 256 C GLY A 18 1.491 9.804 -1.570 1.00 0.00 C ATOM 257 O GLY A 18 2.554 10.426 -1.631 1.00 0.00 O ATOM 0 H GLY A 18 1.813 10.370 0.892 1.00 0.00 H new ATOM 0 HA2 GLY A 18 1.670 7.891 -0.636 1.00 0.00 H new ATOM 0 HA3 GLY A 18 0.140 8.694 -0.341 1.00 0.00 H new ATOM 261 N GLY A 19 0.563 9.864 -2.513 1.00 0.00 N ATOM 262 CA GLY A 19 0.746 10.692 -3.684 1.00 0.00 C ATOM 263 C GLY A 19 0.985 9.858 -4.923 1.00 0.00 C ATOM 264 O GLY A 19 0.126 9.069 -5.318 1.00 0.00 O ATOM 0 H GLY A 19 -0.318 9.351 -2.486 1.00 0.00 H new ATOM 0 HA2 GLY A 19 -0.135 11.317 -3.830 1.00 0.00 H new ATOM 0 HA3 GLY A 19 1.591 11.363 -3.528 1.00 0.00 H new ATOM 268 N GLU A 20 2.186 9.946 -5.469 1.00 0.00 N ATOM 269 CA GLU A 20 2.566 9.129 -6.611 1.00 0.00 C ATOM 270 C GLU A 20 3.508 8.021 -6.159 1.00 0.00 C ATOM 271 O GLU A 20 4.731 8.177 -6.179 1.00 0.00 O ATOM 272 CB GLU A 20 3.225 9.994 -7.686 1.00 0.00 C ATOM 273 CG GLU A 20 2.385 11.192 -8.093 1.00 0.00 C ATOM 274 CD GLU A 20 2.532 11.531 -9.558 1.00 0.00 C ATOM 275 OE1 GLU A 20 3.458 12.299 -9.902 1.00 0.00 O ATOM 276 OE2 GLU A 20 1.731 11.025 -10.372 1.00 0.00 O ATOM 0 H GLU A 20 2.917 10.576 -5.140 1.00 0.00 H new ATOM 0 HA GLU A 20 1.672 8.676 -7.040 1.00 0.00 H new ATOM 0 HB2 GLU A 20 4.190 10.344 -7.320 1.00 0.00 H new ATOM 0 HB3 GLU A 20 3.421 9.381 -8.566 1.00 0.00 H new ATOM 0 HG2 GLU A 20 1.337 10.988 -7.874 1.00 0.00 H new ATOM 0 HG3 GLU A 20 2.674 12.055 -7.493 1.00 0.00 H new ATOM 283 N LEU A 21 2.926 6.964 -5.615 1.00 0.00 N ATOM 284 CA LEU A 21 3.696 5.888 -5.010 1.00 0.00 C ATOM 285 C LEU A 21 3.166 4.523 -5.443 1.00 0.00 C ATOM 286 O LEU A 21 2.229 4.438 -6.235 1.00 0.00 O ATOM 287 CB LEU A 21 3.649 6.014 -3.481 1.00 0.00 C ATOM 288 CG LEU A 21 2.353 5.531 -2.812 1.00 0.00 C ATOM 289 CD1 LEU A 21 2.552 5.392 -1.313 1.00 0.00 C ATOM 290 CD2 LEU A 21 1.210 6.486 -3.099 1.00 0.00 C ATOM 0 H LEU A 21 1.916 6.828 -5.580 1.00 0.00 H new ATOM 0 HA LEU A 21 4.729 5.970 -5.348 1.00 0.00 H new ATOM 0 HB2 LEU A 21 4.484 5.451 -3.063 1.00 0.00 H new ATOM 0 HB3 LEU A 21 3.805 7.060 -3.216 1.00 0.00 H new ATOM 0 HG LEU A 21 2.100 4.555 -3.227 1.00 0.00 H new ATOM 0 HD11 LEU A 21 1.625 5.049 -0.853 1.00 0.00 H new ATOM 0 HD12 LEU A 21 3.344 4.669 -1.117 1.00 0.00 H new ATOM 0 HD13 LEU A 21 2.830 6.358 -0.892 1.00 0.00 H new ATOM 0 HD21 LEU A 21 0.303 6.124 -2.615 1.00 0.00 H new ATOM 0 HD22 LEU A 21 1.457 7.475 -2.713 1.00 0.00 H new ATOM 0 HD23 LEU A 21 1.048 6.547 -4.175 1.00 0.00 H new ATOM 302 N LEU A 22 3.743 3.466 -4.883 1.00 0.00 N ATOM 303 CA LEU A 22 3.302 2.104 -5.162 1.00 0.00 C ATOM 304 C LEU A 22 1.929 1.855 -4.536 1.00 0.00 C ATOM 305 O LEU A 22 1.581 2.460 -3.521 1.00 0.00 O ATOM 306 CB LEU A 22 4.341 1.104 -4.631 1.00 0.00 C ATOM 307 CG LEU A 22 3.805 -0.273 -4.230 1.00 0.00 C ATOM 308 CD1 LEU A 22 4.051 -1.285 -5.336 1.00 0.00 C ATOM 309 CD2 LEU A 22 4.447 -0.736 -2.933 1.00 0.00 C ATOM 0 H LEU A 22 4.523 3.527 -4.228 1.00 0.00 H new ATOM 0 HA LEU A 22 3.210 1.967 -6.239 1.00 0.00 H new ATOM 0 HB2 LEU A 22 5.106 0.965 -5.395 1.00 0.00 H new ATOM 0 HB3 LEU A 22 4.832 1.547 -3.765 1.00 0.00 H new ATOM 0 HG LEU A 22 2.729 -0.191 -4.073 1.00 0.00 H new ATOM 0 HD11 LEU A 22 3.663 -2.257 -5.032 1.00 0.00 H new ATOM 0 HD12 LEU A 22 3.545 -0.960 -6.245 1.00 0.00 H new ATOM 0 HD13 LEU A 22 5.122 -1.364 -5.525 1.00 0.00 H new ATOM 0 HD21 LEU A 22 4.055 -1.716 -2.663 1.00 0.00 H new ATOM 0 HD22 LEU A 22 5.527 -0.801 -3.065 1.00 0.00 H new ATOM 0 HD23 LEU A 22 4.220 -0.023 -2.140 1.00 0.00 H new ATOM 321 N CYS A 23 1.114 1.045 -5.189 1.00 0.00 N ATOM 322 CA CYS A 23 -0.243 0.806 -4.726 1.00 0.00 C ATOM 323 C CYS A 23 -0.754 -0.536 -5.228 1.00 0.00 C ATOM 324 O CYS A 23 -0.409 -0.953 -6.340 1.00 0.00 O ATOM 325 CB CYS A 23 -1.161 1.931 -5.216 1.00 0.00 C ATOM 326 SG CYS A 23 -0.702 2.619 -6.826 1.00 0.00 S ATOM 0 H CYS A 23 1.367 0.542 -6.040 1.00 0.00 H new ATOM 0 HA CYS A 23 -0.241 0.788 -3.636 1.00 0.00 H new ATOM 0 HB2 CYS A 23 -2.181 1.552 -5.273 1.00 0.00 H new ATOM 0 HB3 CYS A 23 -1.160 2.733 -4.478 1.00 0.00 H new ATOM 0 HG CYS A 23 0.398 3.302 -6.708 1.00 0.00 H new ATOM 332 N CYS A 24 -1.619 -1.184 -4.447 1.00 0.00 N ATOM 333 CA CYS A 24 -2.234 -2.426 -4.874 1.00 0.00 C ATOM 334 C CYS A 24 -3.046 -2.190 -6.150 1.00 0.00 C ATOM 335 O CYS A 24 -3.718 -1.165 -6.292 1.00 0.00 O ATOM 336 CB CYS A 24 -3.134 -2.994 -3.770 1.00 0.00 C ATOM 337 SG CYS A 24 -2.961 -2.197 -2.128 1.00 0.00 S ATOM 0 H CYS A 24 -1.904 -0.866 -3.521 1.00 0.00 H new ATOM 0 HA CYS A 24 -1.448 -3.152 -5.079 1.00 0.00 H new ATOM 0 HB2 CYS A 24 -4.172 -2.907 -4.090 1.00 0.00 H new ATOM 0 HB3 CYS A 24 -2.922 -4.058 -3.663 1.00 0.00 H new ATOM 0 HG CYS A 24 -3.016 -3.103 -1.198 1.00 0.00 H new ATOM 342 N ASP A 25 -2.893 -3.079 -7.116 1.00 0.00 N ATOM 343 CA ASP A 25 -3.553 -2.913 -8.408 1.00 0.00 C ATOM 344 C ASP A 25 -4.900 -3.602 -8.407 1.00 0.00 C ATOM 345 O ASP A 25 -5.825 -3.194 -9.104 1.00 0.00 O ATOM 346 CB ASP A 25 -2.696 -3.483 -9.534 1.00 0.00 C ATOM 347 CG ASP A 25 -2.950 -2.782 -10.854 1.00 0.00 C ATOM 348 OD1 ASP A 25 -2.466 -1.644 -11.031 1.00 0.00 O ATOM 349 OD2 ASP A 25 -3.642 -3.362 -11.720 1.00 0.00 O ATOM 0 H ASP A 25 -2.322 -3.920 -7.035 1.00 0.00 H new ATOM 0 HA ASP A 25 -3.693 -1.845 -8.575 1.00 0.00 H new ATOM 0 HB2 ASP A 25 -1.643 -3.389 -9.271 1.00 0.00 H new ATOM 0 HB3 ASP A 25 -2.903 -4.548 -9.643 1.00 0.00 H new ATOM 354 N THR A 26 -4.988 -4.665 -7.631 1.00 0.00 N ATOM 355 CA THR A 26 -6.203 -5.451 -7.530 1.00 0.00 C ATOM 356 C THR A 26 -6.871 -5.197 -6.179 1.00 0.00 C ATOM 357 O THR A 26 -7.874 -5.821 -5.823 1.00 0.00 O ATOM 358 CB THR A 26 -5.883 -6.950 -7.719 1.00 0.00 C ATOM 359 OG1 THR A 26 -7.070 -7.743 -7.624 1.00 0.00 O ATOM 360 CG2 THR A 26 -4.856 -7.414 -6.699 1.00 0.00 C ATOM 0 H THR A 26 -4.220 -5.008 -7.053 1.00 0.00 H new ATOM 0 HA THR A 26 -6.895 -5.152 -8.318 1.00 0.00 H new ATOM 0 HB THR A 26 -5.464 -7.079 -8.717 1.00 0.00 H new ATOM 0 HG1 THR A 26 -7.683 -7.338 -6.976 1.00 0.00 H new ATOM 0 HG21 THR A 26 -4.645 -8.473 -6.850 1.00 0.00 H new ATOM 0 HG22 THR A 26 -3.937 -6.840 -6.821 1.00 0.00 H new ATOM 0 HG23 THR A 26 -5.248 -7.262 -5.693 1.00 0.00 H new ATOM 368 N CYS A 27 -6.348 -4.206 -5.475 1.00 0.00 N ATOM 369 CA CYS A 27 -6.900 -3.779 -4.209 1.00 0.00 C ATOM 370 C CYS A 27 -6.757 -2.262 -4.091 1.00 0.00 C ATOM 371 O CYS A 27 -5.880 -1.668 -4.715 1.00 0.00 O ATOM 372 CB CYS A 27 -6.195 -4.525 -3.067 1.00 0.00 C ATOM 373 SG CYS A 27 -6.323 -3.754 -1.423 1.00 0.00 S ATOM 0 H CYS A 27 -5.527 -3.677 -5.770 1.00 0.00 H new ATOM 0 HA CYS A 27 -7.961 -4.019 -4.147 1.00 0.00 H new ATOM 0 HB2 CYS A 27 -6.606 -5.533 -3.008 1.00 0.00 H new ATOM 0 HB3 CYS A 27 -5.139 -4.625 -3.320 1.00 0.00 H new ATOM 0 HG CYS A 27 -5.273 -3.019 -1.206 1.00 0.00 H new ATOM 378 N PRO A 28 -7.737 -1.598 -3.478 1.00 0.00 N ATOM 379 CA PRO A 28 -7.802 -0.140 -3.469 1.00 0.00 C ATOM 380 C PRO A 28 -7.017 0.505 -2.324 1.00 0.00 C ATOM 381 O PRO A 28 -7.606 1.052 -1.394 1.00 0.00 O ATOM 382 CB PRO A 28 -9.300 0.134 -3.325 1.00 0.00 C ATOM 383 CG PRO A 28 -9.852 -1.053 -2.604 1.00 0.00 C ATOM 384 CD PRO A 28 -8.942 -2.218 -2.905 1.00 0.00 C ATOM 0 HA PRO A 28 -7.350 0.287 -4.364 1.00 0.00 H new ATOM 0 HB2 PRO A 28 -9.480 1.052 -2.766 1.00 0.00 H new ATOM 0 HB3 PRO A 28 -9.773 0.257 -4.300 1.00 0.00 H new ATOM 0 HG2 PRO A 28 -9.896 -0.866 -1.531 1.00 0.00 H new ATOM 0 HG3 PRO A 28 -10.870 -1.264 -2.933 1.00 0.00 H new ATOM 0 HD2 PRO A 28 -8.708 -2.784 -2.003 1.00 0.00 H new ATOM 0 HD3 PRO A 28 -9.404 -2.913 -3.606 1.00 0.00 H new ATOM 392 N SER A 29 -5.690 0.487 -2.424 1.00 0.00 N ATOM 393 CA SER A 29 -4.829 1.112 -1.422 1.00 0.00 C ATOM 394 C SER A 29 -3.497 1.546 -2.035 1.00 0.00 C ATOM 395 O SER A 29 -3.195 1.200 -3.175 1.00 0.00 O ATOM 396 CB SER A 29 -4.563 0.139 -0.278 1.00 0.00 C ATOM 397 OG SER A 29 -5.749 -0.162 0.437 1.00 0.00 O ATOM 0 H SER A 29 -5.185 0.044 -3.192 1.00 0.00 H new ATOM 0 HA SER A 29 -5.344 1.994 -1.042 1.00 0.00 H new ATOM 0 HB2 SER A 29 -4.133 -0.781 -0.674 1.00 0.00 H new ATOM 0 HB3 SER A 29 -3.827 0.568 0.402 1.00 0.00 H new ATOM 0 HG SER A 29 -6.034 0.626 0.945 1.00 0.00 H new ATOM 403 N SER A 30 -2.687 2.259 -1.251 1.00 0.00 N ATOM 404 CA SER A 30 -1.351 2.665 -1.678 1.00 0.00 C ATOM 405 C SER A 30 -0.333 2.401 -0.563 1.00 0.00 C ATOM 406 O SER A 30 -0.678 2.462 0.621 1.00 0.00 O ATOM 407 CB SER A 30 -1.343 4.142 -2.078 1.00 0.00 C ATOM 408 OG SER A 30 -2.370 4.424 -3.021 1.00 0.00 O ATOM 0 H SER A 30 -2.937 2.568 -0.312 1.00 0.00 H new ATOM 0 HA SER A 30 -1.069 2.074 -2.549 1.00 0.00 H new ATOM 0 HB2 SER A 30 -1.479 4.762 -1.192 1.00 0.00 H new ATOM 0 HB3 SER A 30 -0.374 4.401 -2.503 1.00 0.00 H new ATOM 0 HG SER A 30 -3.213 4.584 -2.548 1.00 0.00 H new ATOM 414 N TYR A 31 0.893 2.027 -0.943 1.00 0.00 N ATOM 415 CA TYR A 31 1.919 1.646 0.028 1.00 0.00 C ATOM 416 C TYR A 31 3.320 2.055 -0.422 1.00 0.00 C ATOM 417 O TYR A 31 3.565 2.280 -1.602 1.00 0.00 O ATOM 418 CB TYR A 31 1.909 0.132 0.240 1.00 0.00 C ATOM 419 CG TYR A 31 0.796 -0.361 1.127 1.00 0.00 C ATOM 420 CD1 TYR A 31 0.655 0.105 2.428 1.00 0.00 C ATOM 421 CD2 TYR A 31 -0.108 -1.303 0.664 1.00 0.00 C ATOM 422 CE1 TYR A 31 -0.362 -0.355 3.238 1.00 0.00 C ATOM 423 CE2 TYR A 31 -1.123 -1.767 1.468 1.00 0.00 C ATOM 424 CZ TYR A 31 -1.246 -1.293 2.753 1.00 0.00 C ATOM 425 OH TYR A 31 -2.257 -1.759 3.558 1.00 0.00 O ATOM 0 H TYR A 31 1.197 1.981 -1.916 1.00 0.00 H new ATOM 0 HA TYR A 31 1.682 2.169 0.955 1.00 0.00 H new ATOM 0 HB2 TYR A 31 1.830 -0.359 -0.730 1.00 0.00 H new ATOM 0 HB3 TYR A 31 2.863 -0.169 0.672 1.00 0.00 H new ATOM 0 HD1 TYR A 31 1.351 0.837 2.810 1.00 0.00 H new ATOM 0 HD2 TYR A 31 -0.014 -1.679 -0.344 1.00 0.00 H new ATOM 0 HE1 TYR A 31 -0.465 0.018 4.246 1.00 0.00 H new ATOM 0 HE2 TYR A 31 -1.821 -2.501 1.092 1.00 0.00 H new ATOM 0 HH TYR A 31 -2.792 -2.415 3.064 1.00 0.00 H new ATOM 435 N HIS A 32 4.268 1.932 0.498 1.00 0.00 N ATOM 436 CA HIS A 32 5.678 2.045 0.173 1.00 0.00 C ATOM 437 C HIS A 32 6.331 0.702 0.470 1.00 0.00 C ATOM 438 O HIS A 32 5.700 -0.159 1.085 1.00 0.00 O ATOM 439 CB HIS A 32 6.358 3.125 1.017 1.00 0.00 C ATOM 440 CG HIS A 32 6.008 4.541 0.660 1.00 0.00 C ATOM 441 ND1 HIS A 32 5.110 5.261 1.401 1.00 0.00 N ATOM 442 CD2 HIS A 32 6.503 5.338 -0.318 1.00 0.00 C ATOM 443 CE1 HIS A 32 5.069 6.469 0.874 1.00 0.00 C ATOM 444 NE2 HIS A 32 5.900 6.566 -0.176 1.00 0.00 N ATOM 0 H HIS A 32 4.080 1.752 1.484 1.00 0.00 H new ATOM 0 HA HIS A 32 5.784 2.320 -0.876 1.00 0.00 H new ATOM 0 HB2 HIS A 32 6.102 2.959 2.063 1.00 0.00 H new ATOM 0 HB3 HIS A 32 7.438 3.003 0.930 1.00 0.00 H new ATOM 0 HD1 HIS A 32 4.577 4.928 2.204 1.00 0.00 H new ATOM 0 HD2 HIS A 32 7.232 5.062 -1.066 1.00 0.00 H new ATOM 0 HE1 HIS A 32 4.449 7.274 1.239 1.00 0.00 H new ATOM 452 N ILE A 33 7.612 0.556 0.160 1.00 0.00 N ATOM 453 CA ILE A 33 8.335 -0.663 0.521 1.00 0.00 C ATOM 454 C ILE A 33 8.777 -0.609 1.982 1.00 0.00 C ATOM 455 O ILE A 33 9.969 -0.559 2.289 1.00 0.00 O ATOM 456 CB ILE A 33 9.561 -0.909 -0.387 1.00 0.00 C ATOM 457 CG1 ILE A 33 10.346 0.386 -0.620 1.00 0.00 C ATOM 458 CG2 ILE A 33 9.122 -1.508 -1.710 1.00 0.00 C ATOM 459 CD1 ILE A 33 11.828 0.164 -0.819 1.00 0.00 C ATOM 0 H ILE A 33 8.169 1.254 -0.334 1.00 0.00 H new ATOM 0 HA ILE A 33 7.645 -1.495 0.378 1.00 0.00 H new ATOM 0 HB ILE A 33 10.221 -1.614 0.118 1.00 0.00 H new ATOM 0 HG12 ILE A 33 9.942 0.894 -1.495 1.00 0.00 H new ATOM 0 HG13 ILE A 33 10.197 1.050 0.231 1.00 0.00 H new ATOM 0 HG21 ILE A 33 9.995 -1.677 -2.341 1.00 0.00 H new ATOM 0 HG22 ILE A 33 8.616 -2.456 -1.530 1.00 0.00 H new ATOM 0 HG23 ILE A 33 8.439 -0.822 -2.211 1.00 0.00 H new ATOM 0 HD11 ILE A 33 12.321 1.123 -0.979 1.00 0.00 H new ATOM 0 HD12 ILE A 33 12.246 -0.316 0.066 1.00 0.00 H new ATOM 0 HD13 ILE A 33 11.987 -0.475 -1.688 1.00 0.00 H new ATOM 470 N HIS A 34 7.793 -0.548 2.872 1.00 0.00 N ATOM 471 CA HIS A 34 8.038 -0.401 4.303 1.00 0.00 C ATOM 472 C HIS A 34 6.728 -0.444 5.074 1.00 0.00 C ATOM 473 O HIS A 34 6.667 -0.939 6.200 1.00 0.00 O ATOM 474 CB HIS A 34 8.736 0.934 4.579 1.00 0.00 C ATOM 475 CG HIS A 34 9.899 0.830 5.511 1.00 0.00 C ATOM 476 ND1 HIS A 34 10.736 1.897 5.729 1.00 0.00 N ATOM 477 CD2 HIS A 34 10.322 -0.224 6.249 1.00 0.00 C ATOM 478 CE1 HIS A 34 11.645 1.470 6.590 1.00 0.00 C ATOM 479 NE2 HIS A 34 11.433 0.191 6.933 1.00 0.00 N ATOM 0 H HIS A 34 6.805 -0.599 2.623 1.00 0.00 H new ATOM 0 HA HIS A 34 8.674 -1.224 4.628 1.00 0.00 H new ATOM 0 HB2 HIS A 34 9.078 1.356 3.634 1.00 0.00 H new ATOM 0 HB3 HIS A 34 8.010 1.632 4.996 1.00 0.00 H new ATOM 0 HD2 HIS A 34 9.870 -1.204 6.290 1.00 0.00 H new ATOM 0 HE1 HIS A 34 12.455 2.075 6.969 1.00 0.00 H new ATOM 0 HE2 HIS A 34 11.992 -0.366 7.579 1.00 0.00 H new ATOM 487 N CYS A 35 5.725 0.215 4.514 1.00 0.00 N ATOM 488 CA CYS A 35 4.456 0.436 5.183 1.00 0.00 C ATOM 489 C CYS A 35 3.545 -0.794 5.130 1.00 0.00 C ATOM 490 O CYS A 35 2.323 -0.677 5.035 1.00 0.00 O ATOM 491 CB CYS A 35 3.820 1.641 4.511 1.00 0.00 C ATOM 492 SG CYS A 35 5.092 2.765 3.852 1.00 0.00 S ATOM 0 H CYS A 35 5.771 0.613 3.576 1.00 0.00 H new ATOM 0 HA CYS A 35 4.614 0.620 6.246 1.00 0.00 H new ATOM 0 HB2 CYS A 35 3.168 1.310 3.703 1.00 0.00 H new ATOM 0 HB3 CYS A 35 3.194 2.174 5.227 1.00 0.00 H new ATOM 0 HG CYS A 35 4.715 3.997 4.025 1.00 0.00 H new ATOM 497 N LEU A 36 4.139 -1.956 5.325 1.00 0.00 N ATOM 498 CA LEU A 36 3.395 -3.196 5.458 1.00 0.00 C ATOM 499 C LEU A 36 4.239 -4.200 6.227 1.00 0.00 C ATOM 500 O LEU A 36 5.443 -3.988 6.406 1.00 0.00 O ATOM 501 CB LEU A 36 2.987 -3.762 4.092 1.00 0.00 C ATOM 502 CG LEU A 36 4.082 -3.781 3.024 1.00 0.00 C ATOM 503 CD1 LEU A 36 4.231 -5.179 2.451 1.00 0.00 C ATOM 504 CD2 LEU A 36 3.757 -2.797 1.914 1.00 0.00 C ATOM 0 H LEU A 36 5.150 -2.068 5.396 1.00 0.00 H new ATOM 0 HA LEU A 36 2.474 -2.994 6.005 1.00 0.00 H new ATOM 0 HB2 LEU A 36 2.628 -4.781 4.235 1.00 0.00 H new ATOM 0 HB3 LEU A 36 2.148 -3.178 3.714 1.00 0.00 H new ATOM 0 HG LEU A 36 5.023 -3.486 3.488 1.00 0.00 H new ATOM 0 HD11 LEU A 36 5.013 -5.180 1.692 1.00 0.00 H new ATOM 0 HD12 LEU A 36 4.498 -5.872 3.248 1.00 0.00 H new ATOM 0 HD13 LEU A 36 3.288 -5.490 2.001 1.00 0.00 H new ATOM 0 HD21 LEU A 36 4.546 -2.823 1.162 1.00 0.00 H new ATOM 0 HD22 LEU A 36 2.808 -3.069 1.453 1.00 0.00 H new ATOM 0 HD23 LEU A 36 3.684 -1.792 2.329 1.00 0.00 H new ATOM 516 N ARG A 37 3.593 -5.224 6.770 1.00 0.00 N ATOM 517 CA ARG A 37 4.275 -6.200 7.621 1.00 0.00 C ATOM 518 C ARG A 37 5.387 -6.933 6.858 1.00 0.00 C ATOM 519 O ARG A 37 6.553 -6.836 7.238 1.00 0.00 O ATOM 520 CB ARG A 37 3.270 -7.192 8.223 1.00 0.00 C ATOM 521 CG ARG A 37 2.707 -6.773 9.578 1.00 0.00 C ATOM 522 CD ARG A 37 2.898 -5.288 9.847 1.00 0.00 C ATOM 523 NE ARG A 37 1.739 -4.495 9.440 1.00 0.00 N ATOM 524 CZ ARG A 37 1.618 -3.190 9.673 1.00 0.00 C ATOM 525 NH1 ARG A 37 2.621 -2.513 10.213 1.00 0.00 N ATOM 526 NH2 ARG A 37 0.505 -2.558 9.337 1.00 0.00 N ATOM 0 H ARG A 37 2.598 -5.403 6.638 1.00 0.00 H new ATOM 0 HA ARG A 37 4.747 -5.656 8.439 1.00 0.00 H new ATOM 0 HB2 ARG A 37 2.444 -7.323 7.524 1.00 0.00 H new ATOM 0 HB3 ARG A 37 3.755 -8.163 8.329 1.00 0.00 H new ATOM 0 HG2 ARG A 37 1.645 -7.014 9.618 1.00 0.00 H new ATOM 0 HG3 ARG A 37 3.194 -7.348 10.365 1.00 0.00 H new ATOM 0 HD2 ARG A 37 3.085 -5.135 10.910 1.00 0.00 H new ATOM 0 HD3 ARG A 37 3.781 -4.936 9.314 1.00 0.00 H new ATOM 0 HE ARG A 37 0.980 -4.969 8.950 1.00 0.00 H new ATOM 0 HH11 ARG A 37 3.489 -2.992 10.452 1.00 0.00 H new ATOM 0 HH12 ARG A 37 2.525 -1.513 10.390 1.00 0.00 H new ATOM 0 HH21 ARG A 37 -0.260 -3.071 8.899 1.00 0.00 H new ATOM 0 HH22 ARG A 37 0.413 -1.558 9.516 1.00 0.00 H new ATOM 540 N PRO A 38 5.077 -7.625 5.741 1.00 0.00 N ATOM 541 CA PRO A 38 6.091 -8.292 4.928 1.00 0.00 C ATOM 542 C PRO A 38 6.786 -7.308 3.988 1.00 0.00 C ATOM 543 O PRO A 38 6.700 -7.433 2.763 1.00 0.00 O ATOM 544 CB PRO A 38 5.292 -9.336 4.127 1.00 0.00 C ATOM 545 CG PRO A 38 3.854 -9.148 4.508 1.00 0.00 C ATOM 546 CD PRO A 38 3.751 -7.794 5.147 1.00 0.00 C ATOM 0 HA PRO A 38 6.883 -8.733 5.533 1.00 0.00 H new ATOM 0 HB2 PRO A 38 5.432 -9.194 3.055 1.00 0.00 H new ATOM 0 HB3 PRO A 38 5.628 -10.346 4.362 1.00 0.00 H new ATOM 0 HG2 PRO A 38 3.210 -9.212 3.631 1.00 0.00 H new ATOM 0 HG3 PRO A 38 3.531 -9.927 5.198 1.00 0.00 H new ATOM 0 HD2 PRO A 38 3.531 -7.016 4.416 1.00 0.00 H new ATOM 0 HD3 PRO A 38 2.962 -7.758 5.898 1.00 0.00 H new ATOM 554 N ALA A 39 7.387 -6.279 4.576 1.00 0.00 N ATOM 555 CA ALA A 39 8.024 -5.212 3.816 1.00 0.00 C ATOM 556 C ALA A 39 9.173 -5.744 2.973 1.00 0.00 C ATOM 557 O ALA A 39 9.940 -6.602 3.415 1.00 0.00 O ATOM 558 CB ALA A 39 8.517 -4.119 4.753 1.00 0.00 C ATOM 0 H ALA A 39 7.446 -6.162 5.588 1.00 0.00 H new ATOM 0 HA ALA A 39 7.280 -4.790 3.140 1.00 0.00 H new ATOM 0 HB1 ALA A 39 8.991 -3.328 4.172 1.00 0.00 H new ATOM 0 HB2 ALA A 39 7.674 -3.707 5.307 1.00 0.00 H new ATOM 0 HB3 ALA A 39 9.240 -4.538 5.452 1.00 0.00 H new ATOM 564 N LEU A 40 9.286 -5.229 1.760 1.00 0.00 N ATOM 565 CA LEU A 40 10.343 -5.632 0.848 1.00 0.00 C ATOM 566 C LEU A 40 11.402 -4.544 0.762 1.00 0.00 C ATOM 567 O LEU A 40 11.163 -3.404 1.165 1.00 0.00 O ATOM 568 CB LEU A 40 9.775 -5.909 -0.549 1.00 0.00 C ATOM 569 CG LEU A 40 8.518 -6.778 -0.582 1.00 0.00 C ATOM 570 CD1 LEU A 40 7.318 -5.959 -1.034 1.00 0.00 C ATOM 571 CD2 LEU A 40 8.728 -7.971 -1.500 1.00 0.00 C ATOM 0 H LEU A 40 8.652 -4.525 1.382 1.00 0.00 H new ATOM 0 HA LEU A 40 10.795 -6.547 1.231 1.00 0.00 H new ATOM 0 HB2 LEU A 40 9.551 -4.956 -1.028 1.00 0.00 H new ATOM 0 HB3 LEU A 40 10.547 -6.392 -1.148 1.00 0.00 H new ATOM 0 HG LEU A 40 8.321 -7.146 0.425 1.00 0.00 H new ATOM 0 HD11 LEU A 40 6.431 -6.592 -1.052 1.00 0.00 H new ATOM 0 HD12 LEU A 40 7.160 -5.133 -0.341 1.00 0.00 H new ATOM 0 HD13 LEU A 40 7.502 -5.564 -2.033 1.00 0.00 H new ATOM 0 HD21 LEU A 40 7.825 -8.582 -1.515 1.00 0.00 H new ATOM 0 HD22 LEU A 40 8.945 -7.620 -2.509 1.00 0.00 H new ATOM 0 HD23 LEU A 40 9.564 -8.568 -1.136 1.00 0.00 H new ATOM 583 N TYR A 41 12.541 -4.880 0.185 1.00 0.00 N ATOM 584 CA TYR A 41 13.603 -3.912 -0.032 1.00 0.00 C ATOM 585 C TYR A 41 13.561 -3.417 -1.472 1.00 0.00 C ATOM 586 O TYR A 41 14.000 -2.311 -1.779 1.00 0.00 O ATOM 587 CB TYR A 41 14.973 -4.532 0.275 1.00 0.00 C ATOM 588 CG TYR A 41 15.431 -4.353 1.709 1.00 0.00 C ATOM 589 CD1 TYR A 41 14.521 -4.340 2.759 1.00 0.00 C ATOM 590 CD2 TYR A 41 16.780 -4.196 2.011 1.00 0.00 C ATOM 591 CE1 TYR A 41 14.939 -4.179 4.065 1.00 0.00 C ATOM 592 CE2 TYR A 41 17.206 -4.034 3.316 1.00 0.00 C ATOM 593 CZ TYR A 41 16.283 -4.028 4.339 1.00 0.00 C ATOM 594 OH TYR A 41 16.707 -3.870 5.643 1.00 0.00 O ATOM 0 H TYR A 41 12.756 -5.821 -0.144 1.00 0.00 H new ATOM 0 HA TYR A 41 13.451 -3.069 0.642 1.00 0.00 H new ATOM 0 HB2 TYR A 41 14.936 -5.597 0.048 1.00 0.00 H new ATOM 0 HB3 TYR A 41 15.716 -4.090 -0.389 1.00 0.00 H new ATOM 0 HD1 TYR A 41 13.468 -4.458 2.550 1.00 0.00 H new ATOM 0 HD2 TYR A 41 17.507 -4.201 1.212 1.00 0.00 H new ATOM 0 HE1 TYR A 41 14.217 -4.171 4.868 1.00 0.00 H new ATOM 0 HE2 TYR A 41 18.257 -3.913 3.533 1.00 0.00 H new ATOM 0 HH TYR A 41 17.682 -3.778 5.661 1.00 0.00 H new ATOM 604 N GLU A 42 13.003 -4.240 -2.348 1.00 0.00 N ATOM 605 CA GLU A 42 12.868 -3.887 -3.750 1.00 0.00 C ATOM 606 C GLU A 42 11.440 -3.450 -4.055 1.00 0.00 C ATOM 607 O GLU A 42 10.476 -4.080 -3.611 1.00 0.00 O ATOM 608 CB GLU A 42 13.264 -5.067 -4.638 1.00 0.00 C ATOM 609 CG GLU A 42 14.756 -5.142 -4.919 1.00 0.00 C ATOM 610 CD GLU A 42 15.413 -6.344 -4.274 1.00 0.00 C ATOM 611 OE1 GLU A 42 14.772 -7.411 -4.195 1.00 0.00 O ATOM 612 OE2 GLU A 42 16.585 -6.232 -3.858 1.00 0.00 O ATOM 0 H GLU A 42 12.635 -5.161 -2.109 1.00 0.00 H new ATOM 0 HA GLU A 42 13.538 -3.053 -3.961 1.00 0.00 H new ATOM 0 HB2 GLU A 42 12.946 -5.994 -4.160 1.00 0.00 H new ATOM 0 HB3 GLU A 42 12.728 -4.995 -5.584 1.00 0.00 H new ATOM 0 HG2 GLU A 42 14.917 -5.180 -5.996 1.00 0.00 H new ATOM 0 HG3 GLU A 42 15.236 -4.233 -4.557 1.00 0.00 H new ATOM 619 N VAL A 43 11.315 -2.359 -4.797 1.00 0.00 N ATOM 620 CA VAL A 43 10.016 -1.805 -5.147 1.00 0.00 C ATOM 621 C VAL A 43 9.345 -2.632 -6.237 1.00 0.00 C ATOM 622 O VAL A 43 9.936 -2.885 -7.284 1.00 0.00 O ATOM 623 CB VAL A 43 10.137 -0.342 -5.629 1.00 0.00 C ATOM 624 CG1 VAL A 43 8.781 0.342 -5.627 1.00 0.00 C ATOM 625 CG2 VAL A 43 11.125 0.431 -4.768 1.00 0.00 C ATOM 0 H VAL A 43 12.107 -1.836 -5.171 1.00 0.00 H new ATOM 0 HA VAL A 43 9.406 -1.832 -4.244 1.00 0.00 H new ATOM 0 HB VAL A 43 10.512 -0.355 -6.653 1.00 0.00 H new ATOM 0 HG11 VAL A 43 8.892 1.371 -5.970 1.00 0.00 H new ATOM 0 HG12 VAL A 43 8.103 -0.192 -6.293 1.00 0.00 H new ATOM 0 HG13 VAL A 43 8.373 0.339 -4.616 1.00 0.00 H new ATOM 0 HG21 VAL A 43 11.194 1.458 -5.126 1.00 0.00 H new ATOM 0 HG22 VAL A 43 10.784 0.430 -3.733 1.00 0.00 H new ATOM 0 HG23 VAL A 43 12.106 -0.040 -4.828 1.00 0.00 H new ATOM 635 N PRO A 44 8.116 -3.099 -5.982 1.00 0.00 N ATOM 636 CA PRO A 44 7.360 -3.917 -6.931 1.00 0.00 C ATOM 637 C PRO A 44 6.797 -3.093 -8.087 1.00 0.00 C ATOM 638 O PRO A 44 6.894 -1.862 -8.090 1.00 0.00 O ATOM 639 CB PRO A 44 6.216 -4.500 -6.087 1.00 0.00 C ATOM 640 CG PRO A 44 6.523 -4.135 -4.671 1.00 0.00 C ATOM 641 CD PRO A 44 7.378 -2.906 -4.734 1.00 0.00 C ATOM 0 HA PRO A 44 7.989 -4.676 -7.396 1.00 0.00 H new ATOM 0 HB2 PRO A 44 5.255 -4.090 -6.396 1.00 0.00 H new ATOM 0 HB3 PRO A 44 6.155 -5.582 -6.207 1.00 0.00 H new ATOM 0 HG2 PRO A 44 5.608 -3.945 -4.111 1.00 0.00 H new ATOM 0 HG3 PRO A 44 7.044 -4.947 -4.164 1.00 0.00 H new ATOM 0 HD2 PRO A 44 6.779 -1.995 -4.753 1.00 0.00 H new ATOM 0 HD3 PRO A 44 8.045 -2.831 -3.875 1.00 0.00 H new ATOM 649 N ASP A 45 6.209 -3.774 -9.061 1.00 0.00 N ATOM 650 CA ASP A 45 5.634 -3.110 -10.228 1.00 0.00 C ATOM 651 C ASP A 45 4.246 -2.548 -9.907 1.00 0.00 C ATOM 652 O ASP A 45 3.768 -2.650 -8.775 1.00 0.00 O ATOM 653 CB ASP A 45 5.546 -4.098 -11.402 1.00 0.00 C ATOM 654 CG ASP A 45 5.509 -3.417 -12.762 1.00 0.00 C ATOM 655 OD1 ASP A 45 5.554 -2.176 -12.818 1.00 0.00 O ATOM 656 OD2 ASP A 45 5.421 -4.131 -13.787 1.00 0.00 O ATOM 0 H ASP A 45 6.116 -4.790 -9.068 1.00 0.00 H new ATOM 0 HA ASP A 45 6.282 -2.279 -10.506 1.00 0.00 H new ATOM 0 HB2 ASP A 45 6.401 -4.773 -11.365 1.00 0.00 H new ATOM 0 HB3 ASP A 45 4.652 -4.710 -11.286 1.00 0.00 H new ATOM 661 N GLY A 46 3.607 -1.964 -10.912 1.00 0.00 N ATOM 662 CA GLY A 46 2.272 -1.421 -10.741 1.00 0.00 C ATOM 663 C GLY A 46 1.256 -2.503 -10.439 1.00 0.00 C ATOM 664 O GLY A 46 0.419 -2.351 -9.546 1.00 0.00 O ATOM 0 H GLY A 46 3.993 -1.856 -11.850 1.00 0.00 H new ATOM 0 HA2 GLY A 46 2.278 -0.692 -9.931 1.00 0.00 H new ATOM 0 HA3 GLY A 46 1.978 -0.889 -11.646 1.00 0.00 H new ATOM 668 N GLU A 47 1.391 -3.633 -11.123 1.00 0.00 N ATOM 669 CA GLU A 47 0.548 -4.792 -10.870 1.00 0.00 C ATOM 670 C GLU A 47 0.994 -5.486 -9.591 1.00 0.00 C ATOM 671 O GLU A 47 1.868 -6.352 -9.615 1.00 0.00 O ATOM 672 CB GLU A 47 0.614 -5.766 -12.044 1.00 0.00 C ATOM 673 CG GLU A 47 -0.433 -5.502 -13.110 1.00 0.00 C ATOM 674 CD GLU A 47 -0.897 -6.770 -13.789 1.00 0.00 C ATOM 675 OE1 GLU A 47 -1.653 -7.546 -13.163 1.00 0.00 O ATOM 676 OE2 GLU A 47 -0.510 -7.002 -14.953 1.00 0.00 O ATOM 0 H GLU A 47 2.081 -3.770 -11.861 1.00 0.00 H new ATOM 0 HA GLU A 47 -0.483 -4.457 -10.755 1.00 0.00 H new ATOM 0 HB2 GLU A 47 1.604 -5.710 -12.497 1.00 0.00 H new ATOM 0 HB3 GLU A 47 0.492 -6.782 -11.670 1.00 0.00 H new ATOM 0 HG2 GLU A 47 -1.289 -5.001 -12.658 1.00 0.00 H new ATOM 0 HG3 GLU A 47 -0.023 -4.822 -13.857 1.00 0.00 H new ATOM 683 N TRP A 48 0.501 -5.001 -8.470 1.00 0.00 N ATOM 684 CA TRP A 48 0.943 -5.485 -7.177 1.00 0.00 C ATOM 685 C TRP A 48 -0.244 -5.833 -6.292 1.00 0.00 C ATOM 686 O TRP A 48 -1.257 -5.132 -6.294 1.00 0.00 O ATOM 687 CB TRP A 48 1.810 -4.421 -6.498 1.00 0.00 C ATOM 688 CG TRP A 48 2.387 -4.854 -5.185 1.00 0.00 C ATOM 689 CD1 TRP A 48 3.288 -5.855 -4.974 1.00 0.00 C ATOM 690 CD2 TRP A 48 2.097 -4.296 -3.899 1.00 0.00 C ATOM 691 NE1 TRP A 48 3.585 -5.949 -3.637 1.00 0.00 N ATOM 692 CE2 TRP A 48 2.864 -5.004 -2.953 1.00 0.00 C ATOM 693 CE3 TRP A 48 1.264 -3.266 -3.455 1.00 0.00 C ATOM 694 CZ2 TRP A 48 2.822 -4.709 -1.592 1.00 0.00 C ATOM 695 CZ3 TRP A 48 1.222 -2.977 -2.107 1.00 0.00 C ATOM 696 CH2 TRP A 48 1.997 -3.695 -1.189 1.00 0.00 C ATOM 0 H TRP A 48 -0.208 -4.269 -8.428 1.00 0.00 H new ATOM 0 HA TRP A 48 1.531 -6.391 -7.328 1.00 0.00 H new ATOM 0 HB2 TRP A 48 2.624 -4.148 -7.169 1.00 0.00 H new ATOM 0 HB3 TRP A 48 1.211 -3.524 -6.342 1.00 0.00 H new ATOM 0 HD1 TRP A 48 3.707 -6.483 -5.746 1.00 0.00 H new ATOM 0 HE1 TRP A 48 4.236 -6.614 -3.220 1.00 0.00 H new ATOM 0 HE3 TRP A 48 0.663 -2.705 -4.156 1.00 0.00 H new ATOM 0 HZ2 TRP A 48 3.419 -5.261 -0.881 1.00 0.00 H new ATOM 0 HZ3 TRP A 48 0.580 -2.183 -1.754 1.00 0.00 H new ATOM 0 HH2 TRP A 48 1.943 -3.443 -0.140 1.00 0.00 H new ATOM 707 N GLN A 49 -0.084 -6.883 -5.504 1.00 0.00 N ATOM 708 CA GLN A 49 -1.083 -7.272 -4.530 1.00 0.00 C ATOM 709 C GLN A 49 -0.462 -7.239 -3.141 1.00 0.00 C ATOM 710 O GLN A 49 0.590 -7.842 -2.908 1.00 0.00 O ATOM 711 CB GLN A 49 -1.633 -8.673 -4.842 1.00 0.00 C ATOM 712 CG GLN A 49 -2.328 -9.346 -3.662 1.00 0.00 C ATOM 713 CD GLN A 49 -3.769 -8.903 -3.492 1.00 0.00 C ATOM 714 OE1 GLN A 49 -4.672 -9.418 -4.150 1.00 0.00 O ATOM 715 NE2 GLN A 49 -3.998 -7.954 -2.598 1.00 0.00 N ATOM 0 H GLN A 49 0.739 -7.485 -5.523 1.00 0.00 H new ATOM 0 HA GLN A 49 -1.917 -6.572 -4.572 1.00 0.00 H new ATOM 0 HB2 GLN A 49 -2.337 -8.599 -5.671 1.00 0.00 H new ATOM 0 HB3 GLN A 49 -0.812 -9.308 -5.177 1.00 0.00 H new ATOM 0 HG2 GLN A 49 -2.300 -10.427 -3.799 1.00 0.00 H new ATOM 0 HG3 GLN A 49 -1.776 -9.126 -2.748 1.00 0.00 H new ATOM 0 HE21 GLN A 49 -3.223 -7.551 -2.072 1.00 0.00 H new ATOM 0 HE22 GLN A 49 -4.950 -7.626 -2.435 1.00 0.00 H new ATOM 724 N CYS A 50 -1.084 -6.487 -2.247 1.00 0.00 N ATOM 725 CA CYS A 50 -0.601 -6.348 -0.887 1.00 0.00 C ATOM 726 C CYS A 50 -0.684 -7.683 -0.153 1.00 0.00 C ATOM 727 O CYS A 50 -1.399 -8.590 -0.595 1.00 0.00 O ATOM 728 CB CYS A 50 -1.461 -5.311 -0.169 1.00 0.00 C ATOM 729 SG CYS A 50 -3.246 -5.549 -0.441 1.00 0.00 S ATOM 0 H CYS A 50 -1.934 -5.959 -2.445 1.00 0.00 H new ATOM 0 HA CYS A 50 0.441 -6.028 -0.902 1.00 0.00 H new ATOM 0 HB2 CYS A 50 -1.254 -5.354 0.900 1.00 0.00 H new ATOM 0 HB3 CYS A 50 -1.178 -4.315 -0.509 1.00 0.00 H new ATOM 0 HG CYS A 50 -3.909 -4.633 0.201 1.00 0.00 H new ATOM 734 N PRO A 51 -0.030 -7.802 1.021 1.00 0.00 N ATOM 735 CA PRO A 51 -0.172 -8.983 1.875 1.00 0.00 C ATOM 736 C PRO A 51 -1.649 -9.278 2.116 1.00 0.00 C ATOM 737 O PRO A 51 -2.160 -10.333 1.734 1.00 0.00 O ATOM 738 CB PRO A 51 0.523 -8.583 3.186 1.00 0.00 C ATOM 739 CG PRO A 51 0.723 -7.102 3.103 1.00 0.00 C ATOM 740 CD PRO A 51 0.817 -6.774 1.644 1.00 0.00 C ATOM 0 HA PRO A 51 0.259 -9.882 1.435 1.00 0.00 H new ATOM 0 HB2 PRO A 51 -0.087 -8.848 4.049 1.00 0.00 H new ATOM 0 HB3 PRO A 51 1.475 -9.101 3.298 1.00 0.00 H new ATOM 0 HG2 PRO A 51 -0.107 -6.570 3.569 1.00 0.00 H new ATOM 0 HG3 PRO A 51 1.629 -6.802 3.629 1.00 0.00 H new ATOM 0 HD2 PRO A 51 0.454 -5.768 1.432 1.00 0.00 H new ATOM 0 HD3 PRO A 51 1.845 -6.825 1.284 1.00 0.00 H new ATOM 748 N ARG A 52 -2.346 -8.232 2.539 1.00 0.00 N ATOM 749 CA ARG A 52 -3.797 -8.215 2.633 1.00 0.00 C ATOM 750 C ARG A 52 -4.223 -6.867 3.186 1.00 0.00 C ATOM 751 O ARG A 52 -5.171 -6.778 3.967 1.00 0.00 O ATOM 752 CB ARG A 52 -4.324 -9.350 3.522 1.00 0.00 C ATOM 753 CG ARG A 52 -5.468 -10.134 2.891 1.00 0.00 C ATOM 754 CD ARG A 52 -5.477 -9.995 1.373 1.00 0.00 C ATOM 755 NE ARG A 52 -6.575 -10.734 0.757 1.00 0.00 N ATOM 756 CZ ARG A 52 -7.176 -10.373 -0.377 1.00 0.00 C ATOM 757 NH1 ARG A 52 -6.829 -9.248 -0.995 1.00 0.00 N ATOM 758 NH2 ARG A 52 -8.145 -11.126 -0.881 1.00 0.00 N ATOM 0 H ARG A 52 -1.910 -7.357 2.831 1.00 0.00 H new ATOM 0 HA ARG A 52 -4.219 -8.370 1.640 1.00 0.00 H new ATOM 0 HB2 ARG A 52 -3.506 -10.034 3.747 1.00 0.00 H new ATOM 0 HB3 ARG A 52 -4.660 -8.932 4.471 1.00 0.00 H new ATOM 0 HG2 ARG A 52 -5.379 -11.187 3.159 1.00 0.00 H new ATOM 0 HG3 ARG A 52 -6.417 -9.781 3.294 1.00 0.00 H new ATOM 0 HD2 ARG A 52 -5.557 -8.941 1.107 1.00 0.00 H new ATOM 0 HD3 ARG A 52 -4.529 -10.354 0.972 1.00 0.00 H new ATOM 0 HE ARG A 52 -6.903 -11.580 1.224 1.00 0.00 H new ATOM 0 HH11 ARG A 52 -6.098 -8.655 -0.602 1.00 0.00 H new ATOM 0 HH12 ARG A 52 -7.293 -8.978 -1.862 1.00 0.00 H new ATOM 0 HH21 ARG A 52 -8.429 -11.980 -0.401 1.00 0.00 H new ATOM 0 HH22 ARG A 52 -8.606 -10.851 -1.748 1.00 0.00 H new