USER MOD reduce.3.24.130724 H: found=0, std=0, add=194, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 191 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 79 CYS SG : rot 80:sc= 0.315 USER MOD Set 1.2: A 82 CYS SG : rot -55:sc= 1.24 USER MOD Set 1.3: A 95 HIS : no HD1:sc= 0.386 K(o=1.5,f=-3.6!) USER MOD Set 1.4: A 99 HIS : no HD1:sc= -0.468 K(o=1.5,f=-1.3) USER MOD Set 2.1: A 77 TYR OH : rot 180:sc= 0 USER MOD Set 2.2: A 89 LYS NZ :NH3+ -151:sc= -0.194 (180deg=-1.43) USER MOD Single : A 80 GLN : amide:sc= -0.451 K(o=-0.45,f=-2.9!) USER MOD Single : A 84 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 85 SER OG : rot 180:sc= 0.0446 USER MOD Single : A 88 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 91 SER OG : rot 180:sc=-0.000109 USER MOD Single : A 93 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 107 N VAL A 76 -10.272 -2.702 4.469 1.00 0.00 N ATOM 108 CA VAL A 76 -9.080 -2.989 5.257 1.00 0.00 C ATOM 109 C VAL A 76 -7.974 -1.981 4.967 1.00 0.00 C ATOM 110 O VAL A 76 -7.816 -1.525 3.834 1.00 0.00 O ATOM 111 CB VAL A 76 -8.551 -4.409 4.981 1.00 0.00 C ATOM 112 CG1 VAL A 76 -9.613 -5.447 5.309 1.00 0.00 C ATOM 113 CG2 VAL A 76 -8.099 -4.536 3.534 1.00 0.00 C ATOM 0 HA VAL A 76 -9.369 -2.916 6.305 1.00 0.00 H new ATOM 0 HB VAL A 76 -7.690 -4.589 5.624 1.00 0.00 H new ATOM 0 HG11 VAL A 76 -9.222 -6.444 5.108 1.00 0.00 H new ATOM 0 HG12 VAL A 76 -9.885 -5.369 6.362 1.00 0.00 H new ATOM 0 HG13 VAL A 76 -10.495 -5.272 4.693 1.00 0.00 H new ATOM 0 HG21 VAL A 76 -7.728 -5.545 3.356 1.00 0.00 H new ATOM 0 HG22 VAL A 76 -8.941 -4.337 2.871 1.00 0.00 H new ATOM 0 HG23 VAL A 76 -7.304 -3.817 3.337 1.00 0.00 H new ATOM 123 N TYR A 77 -7.209 -1.637 5.997 1.00 0.00 N ATOM 124 CA TYR A 77 -6.118 -0.681 5.853 1.00 0.00 C ATOM 125 C TYR A 77 -5.006 -1.250 4.977 1.00 0.00 C ATOM 126 O TYR A 77 -4.088 -1.905 5.469 1.00 0.00 O ATOM 127 CB TYR A 77 -5.558 -0.304 7.226 1.00 0.00 C ATOM 128 CG TYR A 77 -6.251 0.882 7.858 1.00 0.00 C ATOM 129 CD1 TYR A 77 -7.637 0.977 7.869 1.00 0.00 C ATOM 130 CD2 TYR A 77 -5.519 1.907 8.445 1.00 0.00 C ATOM 131 CE1 TYR A 77 -8.274 2.059 8.445 1.00 0.00 C ATOM 132 CE2 TYR A 77 -6.148 2.992 9.024 1.00 0.00 C ATOM 133 CZ TYR A 77 -7.525 3.064 9.022 1.00 0.00 C ATOM 134 OH TYR A 77 -8.156 4.143 9.597 1.00 0.00 O ATOM 0 H TYR A 77 -7.324 -2.006 6.941 1.00 0.00 H new ATOM 0 HA TYR A 77 -6.514 0.213 5.371 1.00 0.00 H new ATOM 0 HB2 TYR A 77 -5.645 -1.162 7.892 1.00 0.00 H new ATOM 0 HB3 TYR A 77 -4.495 -0.083 7.127 1.00 0.00 H new ATOM 0 HD1 TYR A 77 -8.226 0.192 7.420 1.00 0.00 H new ATOM 0 HD2 TYR A 77 -4.440 1.854 8.449 1.00 0.00 H new ATOM 0 HE1 TYR A 77 -9.352 2.118 8.444 1.00 0.00 H new ATOM 0 HE2 TYR A 77 -5.564 3.780 9.476 1.00 0.00 H new ATOM 0 HH TYR A 77 -7.486 4.759 9.959 1.00 0.00 H new ATOM 144 N GLU A 78 -5.098 -0.995 3.676 1.00 0.00 N ATOM 145 CA GLU A 78 -4.101 -1.482 2.730 1.00 0.00 C ATOM 146 C GLU A 78 -3.189 -0.348 2.268 1.00 0.00 C ATOM 147 O GLU A 78 -3.659 0.702 1.830 1.00 0.00 O ATOM 148 CB GLU A 78 -4.783 -2.127 1.522 1.00 0.00 C ATOM 149 CG GLU A 78 -3.880 -3.067 0.742 1.00 0.00 C ATOM 150 CD GLU A 78 -4.553 -3.632 -0.494 1.00 0.00 C ATOM 151 OE1 GLU A 78 -5.392 -4.545 -0.346 1.00 0.00 O ATOM 152 OE2 GLU A 78 -4.240 -3.162 -1.608 1.00 0.00 O ATOM 0 H GLU A 78 -5.852 -0.454 3.253 1.00 0.00 H new ATOM 0 HA GLU A 78 -3.493 -2.231 3.237 1.00 0.00 H new ATOM 0 HB2 GLU A 78 -5.660 -2.678 1.862 1.00 0.00 H new ATOM 0 HB3 GLU A 78 -5.139 -1.342 0.855 1.00 0.00 H new ATOM 0 HG2 GLU A 78 -2.976 -2.535 0.447 1.00 0.00 H new ATOM 0 HG3 GLU A 78 -3.570 -3.887 1.389 1.00 0.00 H new ATOM 159 N CYS A 79 -1.883 -0.569 2.370 1.00 0.00 N ATOM 160 CA CYS A 79 -0.904 0.433 1.964 1.00 0.00 C ATOM 161 C CYS A 79 -1.133 0.863 0.518 1.00 0.00 C ATOM 162 O CYS A 79 -1.286 0.026 -0.371 1.00 0.00 O ATOM 163 CB CYS A 79 0.515 -0.116 2.126 1.00 0.00 C ATOM 164 SG CYS A 79 1.815 1.158 2.074 1.00 0.00 S ATOM 0 H CYS A 79 -1.478 -1.433 2.730 1.00 0.00 H new ATOM 0 HA CYS A 79 -1.025 1.305 2.607 1.00 0.00 H new ATOM 0 HB2 CYS A 79 0.581 -0.649 3.075 1.00 0.00 H new ATOM 0 HB3 CYS A 79 0.703 -0.845 1.338 1.00 0.00 H new ATOM 0 HG CYS A 79 1.891 1.748 3.230 1.00 0.00 H new ATOM 169 N GLN A 80 -1.155 2.172 0.293 1.00 0.00 N ATOM 170 CA GLN A 80 -1.366 2.713 -1.045 1.00 0.00 C ATOM 171 C GLN A 80 -0.052 3.200 -1.648 1.00 0.00 C ATOM 172 O GLN A 80 -0.040 4.106 -2.481 1.00 0.00 O ATOM 173 CB GLN A 80 -2.377 3.860 -1.001 1.00 0.00 C ATOM 174 CG GLN A 80 -3.824 3.395 -0.973 1.00 0.00 C ATOM 175 CD GLN A 80 -4.340 3.178 0.435 1.00 0.00 C ATOM 176 OE1 GLN A 80 -3.636 3.431 1.413 1.00 0.00 O ATOM 177 NE2 GLN A 80 -5.577 2.708 0.546 1.00 0.00 N ATOM 0 H GLN A 80 -1.029 2.878 1.019 1.00 0.00 H new ATOM 0 HA GLN A 80 -1.760 1.915 -1.674 1.00 0.00 H new ATOM 0 HB2 GLN A 80 -2.183 4.470 -0.119 1.00 0.00 H new ATOM 0 HB3 GLN A 80 -2.226 4.500 -1.871 1.00 0.00 H new ATOM 0 HG2 GLN A 80 -4.449 4.134 -1.475 1.00 0.00 H new ATOM 0 HG3 GLN A 80 -3.914 2.466 -1.536 1.00 0.00 H new ATOM 0 HE21 GLN A 80 -6.125 2.512 -0.292 1.00 0.00 H new ATOM 0 HE22 GLN A 80 -5.979 2.543 1.469 1.00 0.00 H new ATOM 186 N GLU A 81 1.051 2.593 -1.221 1.00 0.00 N ATOM 187 CA GLU A 81 2.369 2.967 -1.719 1.00 0.00 C ATOM 188 C GLU A 81 3.110 1.749 -2.265 1.00 0.00 C ATOM 189 O GLU A 81 3.689 1.796 -3.351 1.00 0.00 O ATOM 190 CB GLU A 81 3.192 3.622 -0.608 1.00 0.00 C ATOM 191 CG GLU A 81 2.860 5.088 -0.388 1.00 0.00 C ATOM 192 CD GLU A 81 3.353 5.604 0.950 1.00 0.00 C ATOM 193 OE1 GLU A 81 3.134 4.917 1.969 1.00 0.00 O ATOM 194 OE2 GLU A 81 3.960 6.696 0.977 1.00 0.00 O ATOM 0 H GLU A 81 1.058 1.841 -0.532 1.00 0.00 H new ATOM 0 HA GLU A 81 2.233 3.682 -2.530 1.00 0.00 H new ATOM 0 HB2 GLU A 81 3.029 3.078 0.322 1.00 0.00 H new ATOM 0 HB3 GLU A 81 4.251 3.530 -0.850 1.00 0.00 H new ATOM 0 HG2 GLU A 81 3.304 5.681 -1.188 1.00 0.00 H new ATOM 0 HG3 GLU A 81 1.781 5.225 -0.451 1.00 0.00 H new ATOM 201 N CYS A 82 3.087 0.660 -1.505 1.00 0.00 N ATOM 202 CA CYS A 82 3.756 -0.570 -1.910 1.00 0.00 C ATOM 203 C CYS A 82 2.747 -1.696 -2.117 1.00 0.00 C ATOM 204 O CYS A 82 2.984 -2.623 -2.889 1.00 0.00 O ATOM 205 CB CYS A 82 4.789 -0.983 -0.859 1.00 0.00 C ATOM 206 SG CYS A 82 4.066 -1.508 0.728 1.00 0.00 S ATOM 0 H CYS A 82 2.612 0.604 -0.604 1.00 0.00 H new ATOM 0 HA CYS A 82 4.264 -0.383 -2.856 1.00 0.00 H new ATOM 0 HB2 CYS A 82 5.392 -1.798 -1.259 1.00 0.00 H new ATOM 0 HB3 CYS A 82 5.464 -0.146 -0.679 1.00 0.00 H new ATOM 0 HG CYS A 82 3.288 -0.570 1.182 1.00 0.00 H new ATOM 211 N GLY A 83 1.618 -1.606 -1.420 1.00 0.00 N ATOM 212 CA GLY A 83 0.589 -2.622 -1.541 1.00 0.00 C ATOM 213 C GLY A 83 0.715 -3.704 -0.487 1.00 0.00 C ATOM 214 O GLY A 83 1.348 -4.735 -0.717 1.00 0.00 O ATOM 0 H GLY A 83 1.398 -0.848 -0.774 1.00 0.00 H new ATOM 0 HA2 GLY A 83 -0.392 -2.153 -1.460 1.00 0.00 H new ATOM 0 HA3 GLY A 83 0.645 -3.075 -2.531 1.00 0.00 H new ATOM 218 N LYS A 84 0.114 -3.470 0.674 1.00 0.00 N ATOM 219 CA LYS A 84 0.162 -4.432 1.769 1.00 0.00 C ATOM 220 C LYS A 84 -1.033 -4.255 2.701 1.00 0.00 C ATOM 221 O LYS A 84 -1.270 -3.166 3.222 1.00 0.00 O ATOM 222 CB LYS A 84 1.464 -4.274 2.557 1.00 0.00 C ATOM 223 CG LYS A 84 2.657 -4.948 1.902 1.00 0.00 C ATOM 224 CD LYS A 84 3.749 -5.255 2.913 1.00 0.00 C ATOM 225 CE LYS A 84 4.601 -6.435 2.472 1.00 0.00 C ATOM 226 NZ LYS A 84 5.275 -7.094 3.625 1.00 0.00 N ATOM 0 H LYS A 84 -0.413 -2.622 0.882 1.00 0.00 H new ATOM 0 HA LYS A 84 0.122 -5.434 1.342 1.00 0.00 H new ATOM 0 HB2 LYS A 84 1.679 -3.212 2.679 1.00 0.00 H new ATOM 0 HB3 LYS A 84 1.327 -4.688 3.556 1.00 0.00 H new ATOM 0 HG2 LYS A 84 2.335 -5.872 1.421 1.00 0.00 H new ATOM 0 HG3 LYS A 84 3.056 -4.303 1.119 1.00 0.00 H new ATOM 0 HD2 LYS A 84 4.382 -4.377 3.045 1.00 0.00 H new ATOM 0 HD3 LYS A 84 3.299 -5.472 3.882 1.00 0.00 H new ATOM 0 HE2 LYS A 84 3.975 -7.161 1.954 1.00 0.00 H new ATOM 0 HE3 LYS A 84 5.352 -6.095 1.759 1.00 0.00 H new ATOM 0 HZ1 LYS A 84 5.846 -7.893 3.283 1.00 0.00 H new ATOM 0 HZ2 LYS A 84 5.892 -6.408 4.105 1.00 0.00 H new ATOM 0 HZ3 LYS A 84 4.558 -7.442 4.294 1.00 0.00 H new ATOM 240 N SER A 85 -1.781 -5.335 2.907 1.00 0.00 N ATOM 241 CA SER A 85 -2.953 -5.298 3.774 1.00 0.00 C ATOM 242 C SER A 85 -2.550 -5.445 5.238 1.00 0.00 C ATOM 243 O SER A 85 -1.598 -6.154 5.564 1.00 0.00 O ATOM 244 CB SER A 85 -3.933 -6.408 3.389 1.00 0.00 C ATOM 245 OG SER A 85 -3.246 -7.561 2.934 1.00 0.00 O ATOM 0 H SER A 85 -1.596 -6.245 2.486 1.00 0.00 H new ATOM 0 HA SER A 85 -3.440 -4.332 3.645 1.00 0.00 H new ATOM 0 HB2 SER A 85 -4.552 -6.665 4.249 1.00 0.00 H new ATOM 0 HB3 SER A 85 -4.605 -6.050 2.609 1.00 0.00 H new ATOM 0 HG SER A 85 -3.895 -8.256 2.696 1.00 0.00 H new ATOM 251 N PHE A 86 -3.282 -4.770 6.117 1.00 0.00 N ATOM 252 CA PHE A 86 -3.002 -4.823 7.547 1.00 0.00 C ATOM 253 C PHE A 86 -4.286 -5.024 8.347 1.00 0.00 C ATOM 254 O PHE A 86 -5.223 -4.232 8.245 1.00 0.00 O ATOM 255 CB PHE A 86 -2.302 -3.540 8.000 1.00 0.00 C ATOM 256 CG PHE A 86 -0.962 -3.328 7.354 1.00 0.00 C ATOM 257 CD1 PHE A 86 0.184 -3.869 7.913 1.00 0.00 C ATOM 258 CD2 PHE A 86 -0.850 -2.588 6.188 1.00 0.00 C ATOM 259 CE1 PHE A 86 1.418 -3.677 7.320 1.00 0.00 C ATOM 260 CE2 PHE A 86 0.381 -2.392 5.592 1.00 0.00 C ATOM 261 CZ PHE A 86 1.517 -2.936 6.159 1.00 0.00 C ATOM 0 H PHE A 86 -4.074 -4.179 5.864 1.00 0.00 H new ATOM 0 HA PHE A 86 -2.344 -5.672 7.730 1.00 0.00 H new ATOM 0 HB2 PHE A 86 -2.943 -2.687 7.776 1.00 0.00 H new ATOM 0 HB3 PHE A 86 -2.174 -3.568 9.082 1.00 0.00 H new ATOM 0 HD1 PHE A 86 0.113 -4.447 8.822 1.00 0.00 H new ATOM 0 HD2 PHE A 86 -1.735 -2.160 5.740 1.00 0.00 H new ATOM 0 HE1 PHE A 86 2.304 -4.106 7.764 1.00 0.00 H new ATOM 0 HE2 PHE A 86 0.455 -1.814 4.683 1.00 0.00 H new ATOM 0 HZ PHE A 86 2.480 -2.782 5.695 1.00 0.00 H new ATOM 271 N ARG A 87 -4.322 -6.089 9.140 1.00 0.00 N ATOM 272 CA ARG A 87 -5.491 -6.396 9.955 1.00 0.00 C ATOM 273 C ARG A 87 -5.819 -5.238 10.893 1.00 0.00 C ATOM 274 O ARG A 87 -6.984 -4.888 11.079 1.00 0.00 O ATOM 275 CB ARG A 87 -5.254 -7.671 10.766 1.00 0.00 C ATOM 276 CG ARG A 87 -6.532 -8.311 11.283 1.00 0.00 C ATOM 277 CD ARG A 87 -6.913 -7.766 12.651 1.00 0.00 C ATOM 278 NE ARG A 87 -7.920 -8.595 13.308 1.00 0.00 N ATOM 279 CZ ARG A 87 -8.149 -8.574 14.617 1.00 0.00 C ATOM 280 NH1 ARG A 87 -7.446 -7.771 15.403 1.00 0.00 N ATOM 281 NH2 ARG A 87 -9.083 -9.358 15.141 1.00 0.00 N ATOM 0 H ARG A 87 -3.555 -6.754 9.236 1.00 0.00 H new ATOM 0 HA ARG A 87 -6.338 -6.551 9.286 1.00 0.00 H new ATOM 0 HB2 ARG A 87 -4.722 -8.392 10.146 1.00 0.00 H new ATOM 0 HB3 ARG A 87 -4.606 -7.439 11.611 1.00 0.00 H new ATOM 0 HG2 ARG A 87 -7.343 -8.128 10.578 1.00 0.00 H new ATOM 0 HG3 ARG A 87 -6.401 -9.391 11.344 1.00 0.00 H new ATOM 0 HD2 ARG A 87 -6.024 -7.709 13.279 1.00 0.00 H new ATOM 0 HD3 ARG A 87 -7.293 -6.750 12.544 1.00 0.00 H new ATOM 0 HE ARG A 87 -8.478 -9.224 12.731 1.00 0.00 H new ATOM 0 HH11 ARG A 87 -6.727 -7.167 15.004 1.00 0.00 H new ATOM 0 HH12 ARG A 87 -7.624 -7.757 16.407 1.00 0.00 H new ATOM 0 HH21 ARG A 87 -9.626 -9.977 14.539 1.00 0.00 H new ATOM 0 HH22 ARG A 87 -9.258 -9.341 16.146 1.00 0.00 H new ATOM 295 N GLN A 88 -4.783 -4.649 11.482 1.00 0.00 N ATOM 296 CA GLN A 88 -4.962 -3.531 12.402 1.00 0.00 C ATOM 297 C GLN A 88 -4.682 -2.203 11.705 1.00 0.00 C ATOM 298 O GLN A 88 -4.014 -2.160 10.672 1.00 0.00 O ATOM 299 CB GLN A 88 -4.043 -3.689 13.614 1.00 0.00 C ATOM 300 CG GLN A 88 -4.167 -5.040 14.300 1.00 0.00 C ATOM 301 CD GLN A 88 -3.679 -5.013 15.735 1.00 0.00 C ATOM 302 OE1 GLN A 88 -2.532 -4.658 16.006 1.00 0.00 O ATOM 303 NE2 GLN A 88 -4.551 -5.388 16.664 1.00 0.00 N ATOM 0 H GLN A 88 -3.812 -4.927 11.339 1.00 0.00 H new ATOM 0 HA GLN A 88 -5.999 -3.532 12.739 1.00 0.00 H new ATOM 0 HB2 GLN A 88 -3.010 -3.545 13.297 1.00 0.00 H new ATOM 0 HB3 GLN A 88 -4.268 -2.903 14.335 1.00 0.00 H new ATOM 0 HG2 GLN A 88 -5.209 -5.359 14.281 1.00 0.00 H new ATOM 0 HG3 GLN A 88 -3.597 -5.781 13.740 1.00 0.00 H new ATOM 0 HE21 GLN A 88 -5.492 -5.675 16.394 1.00 0.00 H new ATOM 0 HE22 GLN A 88 -4.280 -5.389 17.647 1.00 0.00 H new ATOM 312 N LYS A 89 -5.197 -1.121 12.278 1.00 0.00 N ATOM 313 CA LYS A 89 -5.002 0.210 11.714 1.00 0.00 C ATOM 314 C LYS A 89 -3.593 0.720 11.999 1.00 0.00 C ATOM 315 O LYS A 89 -2.885 1.155 11.091 1.00 0.00 O ATOM 316 CB LYS A 89 -6.034 1.185 12.286 1.00 0.00 C ATOM 317 CG LYS A 89 -7.471 0.751 12.058 1.00 0.00 C ATOM 318 CD LYS A 89 -8.385 1.246 13.167 1.00 0.00 C ATOM 319 CE LYS A 89 -8.863 2.665 12.904 1.00 0.00 C ATOM 320 NZ LYS A 89 -7.763 3.658 13.056 1.00 0.00 N ATOM 0 H LYS A 89 -5.753 -1.139 13.133 1.00 0.00 H new ATOM 0 HA LYS A 89 -5.134 0.143 10.634 1.00 0.00 H new ATOM 0 HB2 LYS A 89 -5.862 1.296 13.357 1.00 0.00 H new ATOM 0 HB3 LYS A 89 -5.884 2.166 11.835 1.00 0.00 H new ATOM 0 HG2 LYS A 89 -7.820 1.134 11.099 1.00 0.00 H new ATOM 0 HG3 LYS A 89 -7.519 -0.337 12.003 1.00 0.00 H new ATOM 0 HD2 LYS A 89 -9.245 0.582 13.255 1.00 0.00 H new ATOM 0 HD3 LYS A 89 -7.856 1.210 14.119 1.00 0.00 H new ATOM 0 HE2 LYS A 89 -9.273 2.729 11.896 1.00 0.00 H new ATOM 0 HE3 LYS A 89 -9.671 2.910 13.593 1.00 0.00 H new ATOM 0 HZ1 LYS A 89 -8.159 4.571 13.357 1.00 0.00 H new ATOM 0 HZ2 LYS A 89 -7.087 3.321 13.771 1.00 0.00 H new ATOM 0 HZ3 LYS A 89 -7.273 3.776 12.146 1.00 0.00 H new ATOM 334 N GLY A 90 -3.191 0.663 13.265 1.00 0.00 N ATOM 335 CA GLY A 90 -1.868 1.121 13.645 1.00 0.00 C ATOM 336 C GLY A 90 -0.769 0.443 12.851 1.00 0.00 C ATOM 337 O GLY A 90 0.262 1.050 12.562 1.00 0.00 O ATOM 0 H GLY A 90 -3.759 0.308 14.034 1.00 0.00 H new ATOM 0 HA2 GLY A 90 -1.805 2.199 13.499 1.00 0.00 H new ATOM 0 HA3 GLY A 90 -1.713 0.933 14.707 1.00 0.00 H new ATOM 341 N SER A 91 -0.989 -0.819 12.498 1.00 0.00 N ATOM 342 CA SER A 91 -0.006 -1.582 11.736 1.00 0.00 C ATOM 343 C SER A 91 0.396 -0.836 10.468 1.00 0.00 C ATOM 344 O SER A 91 1.577 -0.765 10.123 1.00 0.00 O ATOM 345 CB SER A 91 -0.566 -2.959 11.376 1.00 0.00 C ATOM 346 OG SER A 91 -0.583 -3.815 12.506 1.00 0.00 O ATOM 0 H SER A 91 -1.838 -1.335 12.727 1.00 0.00 H new ATOM 0 HA SER A 91 0.880 -1.710 12.358 1.00 0.00 H new ATOM 0 HB2 SER A 91 -1.577 -2.852 10.982 1.00 0.00 H new ATOM 0 HB3 SER A 91 0.039 -3.406 10.587 1.00 0.00 H new ATOM 0 HG SER A 91 -0.947 -4.688 12.250 1.00 0.00 H new ATOM 352 N LEU A 92 -0.594 -0.282 9.776 1.00 0.00 N ATOM 353 CA LEU A 92 -0.345 0.459 8.544 1.00 0.00 C ATOM 354 C LEU A 92 0.347 1.787 8.838 1.00 0.00 C ATOM 355 O LEU A 92 1.229 2.218 8.094 1.00 0.00 O ATOM 356 CB LEU A 92 -1.658 0.709 7.802 1.00 0.00 C ATOM 357 CG LEU A 92 -1.570 1.598 6.561 1.00 0.00 C ATOM 358 CD1 LEU A 92 -0.512 1.073 5.603 1.00 0.00 C ATOM 359 CD2 LEU A 92 -2.922 1.685 5.870 1.00 0.00 C ATOM 0 H LEU A 92 -1.576 -0.332 10.047 1.00 0.00 H new ATOM 0 HA LEU A 92 0.312 -0.141 7.915 1.00 0.00 H new ATOM 0 HB2 LEU A 92 -2.073 -0.254 7.505 1.00 0.00 H new ATOM 0 HB3 LEU A 92 -2.365 1.160 8.498 1.00 0.00 H new ATOM 0 HG LEU A 92 -1.281 2.601 6.876 1.00 0.00 H new ATOM 0 HD11 LEU A 92 -0.463 1.718 4.726 1.00 0.00 H new ATOM 0 HD12 LEU A 92 0.458 1.064 6.101 1.00 0.00 H new ATOM 0 HD13 LEU A 92 -0.771 0.060 5.295 1.00 0.00 H new ATOM 0 HD21 LEU A 92 -2.840 2.322 4.989 1.00 0.00 H new ATOM 0 HD22 LEU A 92 -3.241 0.687 5.568 1.00 0.00 H new ATOM 0 HD23 LEU A 92 -3.655 2.108 6.557 1.00 0.00 H new ATOM 371 N THR A 93 -0.057 2.430 9.929 1.00 0.00 N ATOM 372 CA THR A 93 0.524 3.707 10.323 1.00 0.00 C ATOM 373 C THR A 93 2.034 3.593 10.500 1.00 0.00 C ATOM 374 O THR A 93 2.800 4.327 9.874 1.00 0.00 O ATOM 375 CB THR A 93 -0.097 4.228 11.633 1.00 0.00 C ATOM 376 OG1 THR A 93 -1.513 4.376 11.478 1.00 0.00 O ATOM 377 CG2 THR A 93 0.517 5.562 12.030 1.00 0.00 C ATOM 0 H THR A 93 -0.785 2.087 10.556 1.00 0.00 H new ATOM 0 HA THR A 93 0.307 4.413 9.521 1.00 0.00 H new ATOM 0 HB THR A 93 0.108 3.503 12.421 1.00 0.00 H new ATOM 0 HG1 THR A 93 -1.901 4.706 12.315 1.00 0.00 H new ATOM 0 HG21 THR A 93 0.063 5.910 12.958 1.00 0.00 H new ATOM 0 HG22 THR A 93 1.590 5.440 12.175 1.00 0.00 H new ATOM 0 HG23 THR A 93 0.338 6.294 11.242 1.00 0.00 H new ATOM 385 N LEU A 94 2.457 2.669 11.355 1.00 0.00 N ATOM 386 CA LEU A 94 3.877 2.458 11.615 1.00 0.00 C ATOM 387 C LEU A 94 4.592 1.968 10.360 1.00 0.00 C ATOM 388 O LEU A 94 5.795 2.176 10.197 1.00 0.00 O ATOM 389 CB LEU A 94 4.064 1.450 12.749 1.00 0.00 C ATOM 390 CG LEU A 94 3.884 1.993 14.167 1.00 0.00 C ATOM 391 CD1 LEU A 94 3.874 0.857 15.177 1.00 0.00 C ATOM 392 CD2 LEU A 94 4.982 2.994 14.498 1.00 0.00 C ATOM 0 H LEU A 94 1.837 2.053 11.881 1.00 0.00 H new ATOM 0 HA LEU A 94 4.313 3.412 11.911 1.00 0.00 H new ATOM 0 HB2 LEU A 94 3.358 0.633 12.602 1.00 0.00 H new ATOM 0 HB3 LEU A 94 5.064 1.025 12.669 1.00 0.00 H new ATOM 0 HG LEU A 94 2.924 2.506 14.219 1.00 0.00 H new ATOM 0 HD11 LEU A 94 3.745 1.263 16.180 1.00 0.00 H new ATOM 0 HD12 LEU A 94 3.052 0.177 14.952 1.00 0.00 H new ATOM 0 HD13 LEU A 94 4.818 0.315 15.124 1.00 0.00 H new ATOM 0 HD21 LEU A 94 4.838 3.370 15.511 1.00 0.00 H new ATOM 0 HD22 LEU A 94 5.954 2.505 14.427 1.00 0.00 H new ATOM 0 HD23 LEU A 94 4.942 3.825 13.793 1.00 0.00 H new ATOM 404 N HIS A 95 3.844 1.318 9.474 1.00 0.00 N ATOM 405 CA HIS A 95 4.407 0.801 8.231 1.00 0.00 C ATOM 406 C HIS A 95 4.784 1.941 7.290 1.00 0.00 C ATOM 407 O HIS A 95 5.648 1.785 6.427 1.00 0.00 O ATOM 408 CB HIS A 95 3.410 -0.134 7.546 1.00 0.00 C ATOM 409 CG HIS A 95 3.840 -0.570 6.179 1.00 0.00 C ATOM 410 ND1 HIS A 95 4.858 -1.475 5.963 1.00 0.00 N ATOM 411 CD2 HIS A 95 3.383 -0.221 4.954 1.00 0.00 C ATOM 412 CE1 HIS A 95 5.009 -1.663 4.664 1.00 0.00 C ATOM 413 NE2 HIS A 95 4.125 -0.914 4.030 1.00 0.00 N ATOM 0 H HIS A 95 2.847 1.137 9.593 1.00 0.00 H new ATOM 0 HA HIS A 95 5.310 0.241 8.474 1.00 0.00 H new ATOM 0 HB2 HIS A 95 3.263 -1.015 8.170 1.00 0.00 H new ATOM 0 HB3 HIS A 95 2.445 0.368 7.472 1.00 0.00 H new ATOM 0 HD2 HIS A 95 2.583 0.473 4.743 1.00 0.00 H new ATOM 0 HE1 HIS A 95 5.732 -2.317 4.200 1.00 0.00 H new ATOM 0 HE2 HIS A 95 4.012 -0.859 3.018 1.00 0.00 H new ATOM 421 N GLU A 96 4.129 3.085 7.461 1.00 0.00 N ATOM 422 CA GLU A 96 4.395 4.249 6.625 1.00 0.00 C ATOM 423 C GLU A 96 5.779 4.823 6.916 1.00 0.00 C ATOM 424 O GLU A 96 6.283 5.664 6.171 1.00 0.00 O ATOM 425 CB GLU A 96 3.328 5.322 6.851 1.00 0.00 C ATOM 426 CG GLU A 96 1.963 4.950 6.298 1.00 0.00 C ATOM 427 CD GLU A 96 1.047 6.149 6.148 1.00 0.00 C ATOM 428 OE1 GLU A 96 1.241 6.926 5.190 1.00 0.00 O ATOM 429 OE2 GLU A 96 0.138 6.310 6.988 1.00 0.00 O ATOM 0 H GLU A 96 3.411 3.230 8.171 1.00 0.00 H new ATOM 0 HA GLU A 96 4.364 3.930 5.583 1.00 0.00 H new ATOM 0 HB2 GLU A 96 3.238 5.513 7.920 1.00 0.00 H new ATOM 0 HB3 GLU A 96 3.657 6.252 6.388 1.00 0.00 H new ATOM 0 HG2 GLU A 96 2.087 4.469 5.328 1.00 0.00 H new ATOM 0 HG3 GLU A 96 1.494 4.220 6.958 1.00 0.00 H new ATOM 436 N ARG A 97 6.387 4.363 8.004 1.00 0.00 N ATOM 437 CA ARG A 97 7.712 4.831 8.395 1.00 0.00 C ATOM 438 C ARG A 97 8.692 4.722 7.231 1.00 0.00 C ATOM 439 O ARG A 97 9.288 5.715 6.814 1.00 0.00 O ATOM 440 CB ARG A 97 8.229 4.025 9.588 1.00 0.00 C ATOM 441 CG ARG A 97 7.710 4.521 10.928 1.00 0.00 C ATOM 442 CD ARG A 97 8.442 3.863 12.087 1.00 0.00 C ATOM 443 NE ARG A 97 9.710 4.525 12.381 1.00 0.00 N ATOM 444 CZ ARG A 97 10.581 4.079 13.280 1.00 0.00 C ATOM 445 NH1 ARG A 97 10.323 2.976 13.968 1.00 0.00 N ATOM 446 NH2 ARG A 97 11.714 4.738 13.491 1.00 0.00 N ATOM 0 H ARG A 97 5.984 3.667 8.631 1.00 0.00 H new ATOM 0 HA ARG A 97 7.630 5.879 8.682 1.00 0.00 H new ATOM 0 HB2 ARG A 97 7.944 2.981 9.461 1.00 0.00 H new ATOM 0 HB3 ARG A 97 9.318 4.059 9.594 1.00 0.00 H new ATOM 0 HG2 ARG A 97 7.830 5.603 10.988 1.00 0.00 H new ATOM 0 HG3 ARG A 97 6.643 4.313 11.005 1.00 0.00 H new ATOM 0 HD2 ARG A 97 7.809 3.883 12.974 1.00 0.00 H new ATOM 0 HD3 ARG A 97 8.627 2.815 11.851 1.00 0.00 H new ATOM 0 HE ARG A 97 9.940 5.376 11.868 1.00 0.00 H new ATOM 0 HH11 ARG A 97 9.454 2.467 13.808 1.00 0.00 H new ATOM 0 HH12 ARG A 97 10.994 2.636 14.657 1.00 0.00 H new ATOM 0 HH21 ARG A 97 11.916 5.587 12.963 1.00 0.00 H new ATOM 0 HH22 ARG A 97 12.382 4.395 14.181 1.00 0.00 H new ATOM 460 N ILE A 98 8.855 3.509 6.713 1.00 0.00 N ATOM 461 CA ILE A 98 9.762 3.271 5.597 1.00 0.00 C ATOM 462 C ILE A 98 9.390 4.129 4.393 1.00 0.00 C ATOM 463 O ILE A 98 10.246 4.489 3.584 1.00 0.00 O ATOM 464 CB ILE A 98 9.763 1.789 5.178 1.00 0.00 C ATOM 465 CG1 ILE A 98 8.412 1.409 4.569 1.00 0.00 C ATOM 466 CG2 ILE A 98 10.081 0.901 6.371 1.00 0.00 C ATOM 467 CD1 ILE A 98 8.334 -0.036 4.126 1.00 0.00 C ATOM 0 H ILE A 98 8.371 2.676 7.048 1.00 0.00 H new ATOM 0 HA ILE A 98 10.761 3.543 5.939 1.00 0.00 H new ATOM 0 HB ILE A 98 10.536 1.640 4.424 1.00 0.00 H new ATOM 0 HG12 ILE A 98 7.626 1.599 5.300 1.00 0.00 H new ATOM 0 HG13 ILE A 98 8.214 2.054 3.713 1.00 0.00 H new ATOM 0 HG21 ILE A 98 10.078 -0.143 6.058 1.00 0.00 H new ATOM 0 HG22 ILE A 98 11.064 1.159 6.765 1.00 0.00 H new ATOM 0 HG23 ILE A 98 9.329 1.050 7.146 1.00 0.00 H new ATOM 0 HD11 ILE A 98 7.349 -0.235 3.704 1.00 0.00 H new ATOM 0 HD12 ILE A 98 9.097 -0.227 3.371 1.00 0.00 H new ATOM 0 HD13 ILE A 98 8.500 -0.689 4.983 1.00 0.00 H new ATOM 479 N HIS A 99 8.106 4.454 4.279 1.00 0.00 N ATOM 480 CA HIS A 99 7.619 5.272 3.174 1.00 0.00 C ATOM 481 C HIS A 99 7.754 6.757 3.497 1.00 0.00 C ATOM 482 O HIS A 99 6.759 7.476 3.596 1.00 0.00 O ATOM 483 CB HIS A 99 6.160 4.936 2.867 1.00 0.00 C ATOM 484 CG HIS A 99 5.954 3.526 2.405 1.00 0.00 C ATOM 485 ND1 HIS A 99 6.898 2.825 1.685 1.00 0.00 N ATOM 486 CD2 HIS A 99 4.905 2.686 2.566 1.00 0.00 C ATOM 487 CE1 HIS A 99 6.438 1.615 1.421 1.00 0.00 C ATOM 488 NE2 HIS A 99 5.231 1.505 1.945 1.00 0.00 N ATOM 0 H HIS A 99 7.384 4.163 4.938 1.00 0.00 H new ATOM 0 HA HIS A 99 8.227 5.052 2.296 1.00 0.00 H new ATOM 0 HB2 HIS A 99 5.560 5.108 3.761 1.00 0.00 H new ATOM 0 HB3 HIS A 99 5.792 5.618 2.100 1.00 0.00 H new ATOM 0 HD2 HIS A 99 3.984 2.904 3.086 1.00 0.00 H new ATOM 0 HE1 HIS A 99 6.960 0.847 0.870 1.00 0.00 H new ATOM 0 HE2 HIS A 99 4.637 0.677 1.896 1.00 0.00 H new