USER MOD reduce.3.24.130724 H: found=0, std=0, add=194, rem=0, adj=8 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 0:sc= -0.0439 USER MOD Set 1.2: A 82 CYS SG : rot -55:sc= 0.258 USER MOD Set 1.3: A 84 LYS NZ :NH3+ -108:sc= 0.0923 (180deg=0) USER MOD Set 1.4: A 95 HIS : no HD1:sc= -3.72! C(o=-3.9!,f=-5.4!) USER MOD Set 1.5: A 99 HIS : no HE2:sc= -0.49 K(o=-3.9,f=-6.1) USER MOD Single : A 77 TYR OH : rot 180:sc= -0.203 USER MOD Single : A 80 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 85 SER OG : rot 180:sc= -0.0429 USER MOD Single : A 88 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 89 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 91 SER OG : rot 180:sc= -0.0422 USER MOD Single : A 93 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 107 N VAL A 76 -10.253 -2.740 4.568 1.00 0.00 N ATOM 108 CA VAL A 76 -9.018 -2.967 5.309 1.00 0.00 C ATOM 109 C VAL A 76 -8.002 -1.864 5.036 1.00 0.00 C ATOM 110 O VAL A 76 -8.011 -1.248 3.970 1.00 0.00 O ATOM 111 CB VAL A 76 -8.391 -4.328 4.952 1.00 0.00 C ATOM 112 CG1 VAL A 76 -9.321 -5.465 5.347 1.00 0.00 C ATOM 113 CG2 VAL A 76 -8.063 -4.389 3.467 1.00 0.00 C ATOM 0 HA VAL A 76 -9.279 -2.962 6.367 1.00 0.00 H new ATOM 0 HB VAL A 76 -7.462 -4.439 5.512 1.00 0.00 H new ATOM 0 HG11 VAL A 76 -8.861 -6.418 5.087 1.00 0.00 H new ATOM 0 HG12 VAL A 76 -9.502 -5.430 6.421 1.00 0.00 H new ATOM 0 HG13 VAL A 76 -10.267 -5.362 4.816 1.00 0.00 H new ATOM 0 HG21 VAL A 76 -7.621 -5.357 3.232 1.00 0.00 H new ATOM 0 HG22 VAL A 76 -8.976 -4.257 2.887 1.00 0.00 H new ATOM 0 HG23 VAL A 76 -7.357 -3.597 3.218 1.00 0.00 H new ATOM 123 N TYR A 77 -7.126 -1.621 6.005 1.00 0.00 N ATOM 124 CA TYR A 77 -6.104 -0.590 5.870 1.00 0.00 C ATOM 125 C TYR A 77 -4.949 -1.079 5.002 1.00 0.00 C ATOM 126 O TYR A 77 -3.917 -1.515 5.512 1.00 0.00 O ATOM 127 CB TYR A 77 -5.582 -0.176 7.247 1.00 0.00 C ATOM 128 CG TYR A 77 -6.399 0.915 7.901 1.00 0.00 C ATOM 129 CD1 TYR A 77 -7.785 0.837 7.952 1.00 0.00 C ATOM 130 CD2 TYR A 77 -5.784 2.025 8.469 1.00 0.00 C ATOM 131 CE1 TYR A 77 -8.535 1.833 8.548 1.00 0.00 C ATOM 132 CE2 TYR A 77 -6.526 3.024 9.068 1.00 0.00 C ATOM 133 CZ TYR A 77 -7.901 2.924 9.105 1.00 0.00 C ATOM 134 OH TYR A 77 -8.644 3.917 9.700 1.00 0.00 O ATOM 0 H TYR A 77 -7.103 -2.124 6.892 1.00 0.00 H new ATOM 0 HA TYR A 77 -6.558 0.275 5.386 1.00 0.00 H new ATOM 0 HB2 TYR A 77 -5.569 -1.049 7.899 1.00 0.00 H new ATOM 0 HB3 TYR A 77 -4.551 0.163 7.148 1.00 0.00 H new ATOM 0 HD1 TYR A 77 -8.285 -0.017 7.518 1.00 0.00 H new ATOM 0 HD2 TYR A 77 -4.708 2.107 8.441 1.00 0.00 H new ATOM 0 HE1 TYR A 77 -9.612 1.758 8.577 1.00 0.00 H new ATOM 0 HE2 TYR A 77 -6.032 3.879 9.505 1.00 0.00 H new ATOM 0 HH TYR A 77 -8.045 4.613 10.043 1.00 0.00 H new ATOM 144 N GLU A 78 -5.131 -1.003 3.688 1.00 0.00 N ATOM 145 CA GLU A 78 -4.104 -1.438 2.748 1.00 0.00 C ATOM 146 C GLU A 78 -3.202 -0.273 2.350 1.00 0.00 C ATOM 147 O GLU A 78 -3.668 0.851 2.161 1.00 0.00 O ATOM 148 CB GLU A 78 -4.748 -2.048 1.501 1.00 0.00 C ATOM 149 CG GLU A 78 -3.852 -3.039 0.777 1.00 0.00 C ATOM 150 CD GLU A 78 -4.117 -3.082 -0.716 1.00 0.00 C ATOM 151 OE1 GLU A 78 -5.079 -3.764 -1.127 1.00 0.00 O ATOM 152 OE2 GLU A 78 -3.364 -2.434 -1.471 1.00 0.00 O ATOM 0 H GLU A 78 -5.979 -0.645 3.250 1.00 0.00 H new ATOM 0 HA GLU A 78 -3.494 -2.195 3.241 1.00 0.00 H new ATOM 0 HB2 GLU A 78 -5.673 -2.549 1.788 1.00 0.00 H new ATOM 0 HB3 GLU A 78 -5.020 -1.247 0.814 1.00 0.00 H new ATOM 0 HG2 GLU A 78 -2.809 -2.774 0.950 1.00 0.00 H new ATOM 0 HG3 GLU A 78 -4.002 -4.033 1.198 1.00 0.00 H new ATOM 159 N CYS A 79 -1.908 -0.550 2.226 1.00 0.00 N ATOM 160 CA CYS A 79 -0.939 0.473 1.852 1.00 0.00 C ATOM 161 C CYS A 79 -1.175 0.948 0.421 1.00 0.00 C ATOM 162 O CYS A 79 -1.412 0.143 -0.479 1.00 0.00 O ATOM 163 CB CYS A 79 0.485 -0.068 1.994 1.00 0.00 C ATOM 164 SG CYS A 79 1.779 1.209 1.882 1.00 0.00 S ATOM 0 H CYS A 79 -1.506 -1.475 2.379 1.00 0.00 H new ATOM 0 HA CYS A 79 -1.066 1.322 2.523 1.00 0.00 H new ATOM 0 HB2 CYS A 79 0.575 -0.578 2.953 1.00 0.00 H new ATOM 0 HB3 CYS A 79 0.658 -0.814 1.219 1.00 0.00 H new ATOM 0 HG CYS A 79 1.227 2.372 1.699 1.00 0.00 H new ATOM 169 N GLN A 80 -1.106 2.260 0.220 1.00 0.00 N ATOM 170 CA GLN A 80 -1.312 2.842 -1.101 1.00 0.00 C ATOM 171 C GLN A 80 0.009 3.311 -1.701 1.00 0.00 C ATOM 172 O GLN A 80 0.047 4.277 -2.461 1.00 0.00 O ATOM 173 CB GLN A 80 -2.293 4.013 -1.019 1.00 0.00 C ATOM 174 CG GLN A 80 -3.695 3.604 -0.597 1.00 0.00 C ATOM 175 CD GLN A 80 -4.530 4.780 -0.130 1.00 0.00 C ATOM 176 OE1 GLN A 80 -5.327 5.331 -0.890 1.00 0.00 O ATOM 177 NE2 GLN A 80 -4.352 5.170 1.127 1.00 0.00 N ATOM 0 H GLN A 80 -0.909 2.940 0.955 1.00 0.00 H new ATOM 0 HA GLN A 80 -1.731 2.071 -1.748 1.00 0.00 H new ATOM 0 HB2 GLN A 80 -1.910 4.748 -0.312 1.00 0.00 H new ATOM 0 HB3 GLN A 80 -2.344 4.503 -1.992 1.00 0.00 H new ATOM 0 HG2 GLN A 80 -4.195 3.118 -1.435 1.00 0.00 H new ATOM 0 HG3 GLN A 80 -3.629 2.869 0.205 1.00 0.00 H new ATOM 0 HE21 GLN A 80 -3.681 4.684 1.721 1.00 0.00 H new ATOM 0 HE22 GLN A 80 -4.887 5.955 1.498 1.00 0.00 H new ATOM 186 N GLU A 81 1.090 2.619 -1.354 1.00 0.00 N ATOM 187 CA GLU A 81 2.413 2.966 -1.858 1.00 0.00 C ATOM 188 C GLU A 81 3.109 1.743 -2.448 1.00 0.00 C ATOM 189 O GLU A 81 3.651 1.795 -3.553 1.00 0.00 O ATOM 190 CB GLU A 81 3.269 3.564 -0.740 1.00 0.00 C ATOM 191 CG GLU A 81 2.935 5.013 -0.426 1.00 0.00 C ATOM 192 CD GLU A 81 1.660 5.156 0.381 1.00 0.00 C ATOM 193 OE1 GLU A 81 1.545 4.490 1.432 1.00 0.00 O ATOM 194 OE2 GLU A 81 0.776 5.933 -0.037 1.00 0.00 O ATOM 0 H GLU A 81 1.075 1.815 -0.726 1.00 0.00 H new ATOM 0 HA GLU A 81 2.289 3.708 -2.647 1.00 0.00 H new ATOM 0 HB2 GLU A 81 3.141 2.967 0.163 1.00 0.00 H new ATOM 0 HB3 GLU A 81 4.320 3.495 -1.022 1.00 0.00 H new ATOM 0 HG2 GLU A 81 3.762 5.461 0.125 1.00 0.00 H new ATOM 0 HG3 GLU A 81 2.835 5.569 -1.358 1.00 0.00 H new ATOM 201 N CYS A 82 3.091 0.643 -1.703 1.00 0.00 N ATOM 202 CA CYS A 82 3.720 -0.594 -2.149 1.00 0.00 C ATOM 203 C CYS A 82 2.681 -1.695 -2.340 1.00 0.00 C ATOM 204 O CYS A 82 2.877 -2.617 -3.130 1.00 0.00 O ATOM 205 CB CYS A 82 4.778 -1.045 -1.140 1.00 0.00 C ATOM 206 SG CYS A 82 4.094 -1.629 0.444 1.00 0.00 S ATOM 0 H CYS A 82 2.647 0.583 -0.787 1.00 0.00 H new ATOM 0 HA CYS A 82 4.201 -0.403 -3.108 1.00 0.00 H new ATOM 0 HB2 CYS A 82 5.371 -1.845 -1.584 1.00 0.00 H new ATOM 0 HB3 CYS A 82 5.457 -0.215 -0.946 1.00 0.00 H new ATOM 0 HG CYS A 82 3.323 -0.712 0.948 1.00 0.00 H new ATOM 211 N GLY A 83 1.575 -1.590 -1.610 1.00 0.00 N ATOM 212 CA GLY A 83 0.521 -2.583 -1.713 1.00 0.00 C ATOM 213 C GLY A 83 0.657 -3.683 -0.679 1.00 0.00 C ATOM 214 O GLY A 83 1.218 -4.742 -0.959 1.00 0.00 O ATOM 0 H GLY A 83 1.390 -0.835 -0.949 1.00 0.00 H new ATOM 0 HA2 GLY A 83 -0.446 -2.095 -1.595 1.00 0.00 H new ATOM 0 HA3 GLY A 83 0.536 -3.022 -2.710 1.00 0.00 H new ATOM 218 N LYS A 84 0.145 -3.432 0.521 1.00 0.00 N ATOM 219 CA LYS A 84 0.212 -4.408 1.601 1.00 0.00 C ATOM 220 C LYS A 84 -0.944 -4.218 2.579 1.00 0.00 C ATOM 221 O LYS A 84 -1.145 -3.128 3.113 1.00 0.00 O ATOM 222 CB LYS A 84 1.545 -4.289 2.343 1.00 0.00 C ATOM 223 CG LYS A 84 2.723 -4.858 1.572 1.00 0.00 C ATOM 224 CD LYS A 84 4.002 -4.808 2.390 1.00 0.00 C ATOM 225 CE LYS A 84 5.113 -5.618 1.739 1.00 0.00 C ATOM 226 NZ LYS A 84 5.586 -4.993 0.473 1.00 0.00 N ATOM 0 H LYS A 84 -0.321 -2.560 0.770 1.00 0.00 H new ATOM 0 HA LYS A 84 0.135 -5.403 1.162 1.00 0.00 H new ATOM 0 HB2 LYS A 84 1.737 -3.238 2.561 1.00 0.00 H new ATOM 0 HB3 LYS A 84 1.465 -4.804 3.301 1.00 0.00 H new ATOM 0 HG2 LYS A 84 2.510 -5.889 1.290 1.00 0.00 H new ATOM 0 HG3 LYS A 84 2.859 -4.297 0.648 1.00 0.00 H new ATOM 0 HD2 LYS A 84 4.323 -3.772 2.502 1.00 0.00 H new ATOM 0 HD3 LYS A 84 3.810 -5.192 3.392 1.00 0.00 H new ATOM 0 HE2 LYS A 84 5.949 -5.711 2.432 1.00 0.00 H new ATOM 0 HE3 LYS A 84 4.755 -6.627 1.534 1.00 0.00 H new ATOM 0 HZ1 LYS A 84 5.261 -5.559 -0.336 1.00 0.00 H new ATOM 0 HZ2 LYS A 84 5.203 -4.029 0.397 1.00 0.00 H new ATOM 0 HZ3 LYS A 84 6.625 -4.953 0.472 1.00 0.00 H new ATOM 240 N SER A 85 -1.701 -5.287 2.808 1.00 0.00 N ATOM 241 CA SER A 85 -2.838 -5.237 3.719 1.00 0.00 C ATOM 242 C SER A 85 -2.397 -5.511 5.154 1.00 0.00 C ATOM 243 O SER A 85 -1.431 -6.237 5.391 1.00 0.00 O ATOM 244 CB SER A 85 -3.902 -6.252 3.298 1.00 0.00 C ATOM 245 OG SER A 85 -3.903 -6.436 1.893 1.00 0.00 O ATOM 0 H SER A 85 -1.547 -6.198 2.375 1.00 0.00 H new ATOM 0 HA SER A 85 -3.264 -4.235 3.673 1.00 0.00 H new ATOM 0 HB2 SER A 85 -3.716 -7.205 3.793 1.00 0.00 H new ATOM 0 HB3 SER A 85 -4.884 -5.910 3.624 1.00 0.00 H new ATOM 0 HG SER A 85 -4.590 -7.091 1.649 1.00 0.00 H new ATOM 251 N PHE A 86 -3.112 -4.925 6.108 1.00 0.00 N ATOM 252 CA PHE A 86 -2.795 -5.105 7.521 1.00 0.00 C ATOM 253 C PHE A 86 -4.043 -5.483 8.314 1.00 0.00 C ATOM 254 O PHE A 86 -5.167 -5.299 7.848 1.00 0.00 O ATOM 255 CB PHE A 86 -2.181 -3.826 8.094 1.00 0.00 C ATOM 256 CG PHE A 86 -0.896 -3.427 7.427 1.00 0.00 C ATOM 257 CD1 PHE A 86 -0.907 -2.789 6.197 1.00 0.00 C ATOM 258 CD2 PHE A 86 0.324 -3.691 8.029 1.00 0.00 C ATOM 259 CE1 PHE A 86 0.274 -2.420 5.581 1.00 0.00 C ATOM 260 CE2 PHE A 86 1.508 -3.324 7.418 1.00 0.00 C ATOM 261 CZ PHE A 86 1.483 -2.689 6.192 1.00 0.00 C ATOM 0 H PHE A 86 -3.915 -4.321 5.929 1.00 0.00 H new ATOM 0 HA PHE A 86 -2.072 -5.917 7.606 1.00 0.00 H new ATOM 0 HB2 PHE A 86 -2.900 -3.012 7.996 1.00 0.00 H new ATOM 0 HB3 PHE A 86 -2.000 -3.965 9.160 1.00 0.00 H new ATOM 0 HD1 PHE A 86 -1.850 -2.578 5.714 1.00 0.00 H new ATOM 0 HD2 PHE A 86 0.350 -4.189 8.987 1.00 0.00 H new ATOM 0 HE1 PHE A 86 0.251 -1.922 4.623 1.00 0.00 H new ATOM 0 HE2 PHE A 86 2.452 -3.534 7.899 1.00 0.00 H new ATOM 0 HZ PHE A 86 2.407 -2.403 5.712 1.00 0.00 H new ATOM 271 N ARG A 87 -3.835 -6.014 9.515 1.00 0.00 N ATOM 272 CA ARG A 87 -4.941 -6.420 10.373 1.00 0.00 C ATOM 273 C ARG A 87 -5.546 -5.215 11.087 1.00 0.00 C ATOM 274 O ARG A 87 -6.733 -4.926 10.939 1.00 0.00 O ATOM 275 CB ARG A 87 -4.466 -7.450 11.399 1.00 0.00 C ATOM 276 CG ARG A 87 -4.364 -8.861 10.844 1.00 0.00 C ATOM 277 CD ARG A 87 -3.007 -9.111 10.204 1.00 0.00 C ATOM 278 NE ARG A 87 -3.037 -10.244 9.283 1.00 0.00 N ATOM 279 CZ ARG A 87 -3.577 -10.191 8.071 1.00 0.00 C ATOM 280 NH1 ARG A 87 -4.128 -9.067 7.635 1.00 0.00 N ATOM 281 NH2 ARG A 87 -3.565 -11.265 7.291 1.00 0.00 N ATOM 0 H ARG A 87 -2.910 -6.173 9.915 1.00 0.00 H new ATOM 0 HA ARG A 87 -5.709 -6.871 9.745 1.00 0.00 H new ATOM 0 HB2 ARG A 87 -3.491 -7.147 11.780 1.00 0.00 H new ATOM 0 HB3 ARG A 87 -5.153 -7.450 12.245 1.00 0.00 H new ATOM 0 HG2 ARG A 87 -4.528 -9.581 11.646 1.00 0.00 H new ATOM 0 HG3 ARG A 87 -5.150 -9.021 10.106 1.00 0.00 H new ATOM 0 HD2 ARG A 87 -2.688 -8.217 9.668 1.00 0.00 H new ATOM 0 HD3 ARG A 87 -2.267 -9.296 10.983 1.00 0.00 H new ATOM 0 HE ARG A 87 -2.620 -11.124 9.587 1.00 0.00 H new ATOM 0 HH11 ARG A 87 -4.138 -8.239 8.231 1.00 0.00 H new ATOM 0 HH12 ARG A 87 -4.542 -9.030 6.703 1.00 0.00 H new ATOM 0 HH21 ARG A 87 -3.141 -12.131 7.623 1.00 0.00 H new ATOM 0 HH22 ARG A 87 -3.980 -11.224 6.360 1.00 0.00 H new ATOM 295 N GLN A 88 -4.722 -4.517 11.861 1.00 0.00 N ATOM 296 CA GLN A 88 -5.176 -3.345 12.599 1.00 0.00 C ATOM 297 C GLN A 88 -4.815 -2.061 11.859 1.00 0.00 C ATOM 298 O GLN A 88 -4.017 -2.077 10.920 1.00 0.00 O ATOM 299 CB GLN A 88 -4.564 -3.329 14.001 1.00 0.00 C ATOM 300 CG GLN A 88 -5.169 -4.359 14.940 1.00 0.00 C ATOM 301 CD GLN A 88 -4.294 -4.632 16.148 1.00 0.00 C ATOM 302 OE1 GLN A 88 -4.052 -3.744 16.967 1.00 0.00 O ATOM 303 NE2 GLN A 88 -3.814 -5.864 16.266 1.00 0.00 N ATOM 0 H GLN A 88 -3.736 -4.743 11.993 1.00 0.00 H new ATOM 0 HA GLN A 88 -6.261 -3.400 12.685 1.00 0.00 H new ATOM 0 HB2 GLN A 88 -3.491 -3.507 13.922 1.00 0.00 H new ATOM 0 HB3 GLN A 88 -4.692 -2.336 14.433 1.00 0.00 H new ATOM 0 HG2 GLN A 88 -6.146 -4.010 15.275 1.00 0.00 H new ATOM 0 HG3 GLN A 88 -5.332 -5.290 14.396 1.00 0.00 H new ATOM 0 HE21 GLN A 88 -4.040 -6.569 15.564 1.00 0.00 H new ATOM 0 HE22 GLN A 88 -3.219 -6.106 17.059 1.00 0.00 H new ATOM 312 N LYS A 89 -5.406 -0.951 12.286 1.00 0.00 N ATOM 313 CA LYS A 89 -5.146 0.343 11.665 1.00 0.00 C ATOM 314 C LYS A 89 -3.727 0.815 11.965 1.00 0.00 C ATOM 315 O LYS A 89 -2.979 1.180 11.059 1.00 0.00 O ATOM 316 CB LYS A 89 -6.156 1.381 12.159 1.00 0.00 C ATOM 317 CG LYS A 89 -7.603 0.968 11.952 1.00 0.00 C ATOM 318 CD LYS A 89 -8.561 2.087 12.326 1.00 0.00 C ATOM 319 CE LYS A 89 -8.699 2.220 13.835 1.00 0.00 C ATOM 320 NZ LYS A 89 -9.643 3.309 14.211 1.00 0.00 N ATOM 0 H LYS A 89 -6.069 -0.921 13.060 1.00 0.00 H new ATOM 0 HA LYS A 89 -5.251 0.228 10.586 1.00 0.00 H new ATOM 0 HB2 LYS A 89 -5.987 1.563 13.220 1.00 0.00 H new ATOM 0 HB3 LYS A 89 -5.978 2.324 11.641 1.00 0.00 H new ATOM 0 HG2 LYS A 89 -7.757 0.689 10.910 1.00 0.00 H new ATOM 0 HG3 LYS A 89 -7.820 0.085 12.554 1.00 0.00 H new ATOM 0 HD2 LYS A 89 -8.204 3.028 11.908 1.00 0.00 H new ATOM 0 HD3 LYS A 89 -9.539 1.893 11.886 1.00 0.00 H new ATOM 0 HE2 LYS A 89 -9.049 1.276 14.252 1.00 0.00 H new ATOM 0 HE3 LYS A 89 -7.721 2.419 14.273 1.00 0.00 H new ATOM 0 HZ1 LYS A 89 -9.710 3.368 15.247 1.00 0.00 H new ATOM 0 HZ2 LYS A 89 -9.296 4.214 13.834 1.00 0.00 H new ATOM 0 HZ3 LYS A 89 -10.583 3.106 13.814 1.00 0.00 H new ATOM 334 N GLY A 90 -3.363 0.805 13.244 1.00 0.00 N ATOM 335 CA GLY A 90 -2.034 1.233 13.640 1.00 0.00 C ATOM 336 C GLY A 90 -0.940 0.494 12.895 1.00 0.00 C ATOM 337 O GLY A 90 0.137 1.040 12.659 1.00 0.00 O ATOM 0 H GLY A 90 -3.965 0.508 14.012 1.00 0.00 H new ATOM 0 HA2 GLY A 90 -1.932 2.303 13.461 1.00 0.00 H new ATOM 0 HA3 GLY A 90 -1.909 1.076 14.711 1.00 0.00 H new ATOM 341 N SER A 91 -1.217 -0.753 12.525 1.00 0.00 N ATOM 342 CA SER A 91 -0.246 -1.570 11.807 1.00 0.00 C ATOM 343 C SER A 91 0.248 -0.853 10.555 1.00 0.00 C ATOM 344 O SER A 91 1.453 -0.740 10.324 1.00 0.00 O ATOM 345 CB SER A 91 -0.863 -2.917 11.427 1.00 0.00 C ATOM 346 OG SER A 91 -1.387 -3.578 12.566 1.00 0.00 O ATOM 0 H SER A 91 -2.105 -1.219 12.711 1.00 0.00 H new ATOM 0 HA SER A 91 0.605 -1.741 12.466 1.00 0.00 H new ATOM 0 HB2 SER A 91 -1.656 -2.764 10.695 1.00 0.00 H new ATOM 0 HB3 SER A 91 -0.109 -3.545 10.953 1.00 0.00 H new ATOM 0 HG SER A 91 -1.777 -4.436 12.296 1.00 0.00 H new ATOM 352 N LEU A 92 -0.691 -0.369 9.749 1.00 0.00 N ATOM 353 CA LEU A 92 -0.353 0.338 8.519 1.00 0.00 C ATOM 354 C LEU A 92 0.351 1.656 8.824 1.00 0.00 C ATOM 355 O LEU A 92 1.294 2.044 8.133 1.00 0.00 O ATOM 356 CB LEU A 92 -1.615 0.601 7.695 1.00 0.00 C ATOM 357 CG LEU A 92 -1.469 1.592 6.540 1.00 0.00 C ATOM 358 CD1 LEU A 92 -0.435 1.097 5.540 1.00 0.00 C ATOM 359 CD2 LEU A 92 -2.810 1.816 5.856 1.00 0.00 C ATOM 0 H LEU A 92 -1.692 -0.453 9.925 1.00 0.00 H new ATOM 0 HA LEU A 92 0.326 -0.291 7.943 1.00 0.00 H new ATOM 0 HB2 LEU A 92 -1.965 -0.349 7.290 1.00 0.00 H new ATOM 0 HB3 LEU A 92 -2.392 0.967 8.365 1.00 0.00 H new ATOM 0 HG LEU A 92 -1.127 2.544 6.945 1.00 0.00 H new ATOM 0 HD11 LEU A 92 -0.344 1.815 4.725 1.00 0.00 H new ATOM 0 HD12 LEU A 92 0.529 0.989 6.037 1.00 0.00 H new ATOM 0 HD13 LEU A 92 -0.748 0.132 5.141 1.00 0.00 H new ATOM 0 HD21 LEU A 92 -2.687 2.524 5.037 1.00 0.00 H new ATOM 0 HD22 LEU A 92 -3.181 0.869 5.464 1.00 0.00 H new ATOM 0 HD23 LEU A 92 -3.524 2.216 6.576 1.00 0.00 H new ATOM 371 N THR A 93 -0.111 2.341 9.866 1.00 0.00 N ATOM 372 CA THR A 93 0.475 3.615 10.264 1.00 0.00 C ATOM 373 C THR A 93 1.973 3.478 10.510 1.00 0.00 C ATOM 374 O THR A 93 2.763 4.316 10.073 1.00 0.00 O ATOM 375 CB THR A 93 -0.194 4.168 11.537 1.00 0.00 C ATOM 376 OG1 THR A 93 -1.607 4.286 11.335 1.00 0.00 O ATOM 377 CG2 THR A 93 0.386 5.524 11.907 1.00 0.00 C ATOM 0 H THR A 93 -0.889 2.034 10.449 1.00 0.00 H new ATOM 0 HA THR A 93 0.306 4.311 9.442 1.00 0.00 H new ATOM 0 HB THR A 93 -0.001 3.473 12.354 1.00 0.00 H new ATOM 0 HG1 THR A 93 -2.026 4.636 12.149 1.00 0.00 H new ATOM 0 HG21 THR A 93 -0.102 5.895 12.809 1.00 0.00 H new ATOM 0 HG22 THR A 93 1.456 5.425 12.088 1.00 0.00 H new ATOM 0 HG23 THR A 93 0.220 6.226 11.090 1.00 0.00 H new ATOM 385 N LEU A 94 2.358 2.418 11.211 1.00 0.00 N ATOM 386 CA LEU A 94 3.764 2.170 11.515 1.00 0.00 C ATOM 387 C LEU A 94 4.543 1.831 10.248 1.00 0.00 C ATOM 388 O LEU A 94 5.736 2.115 10.146 1.00 0.00 O ATOM 389 CB LEU A 94 3.894 1.032 12.528 1.00 0.00 C ATOM 390 CG LEU A 94 3.860 1.438 14.002 1.00 0.00 C ATOM 391 CD1 LEU A 94 3.810 0.208 14.894 1.00 0.00 C ATOM 392 CD2 LEU A 94 5.067 2.299 14.346 1.00 0.00 C ATOM 0 H LEU A 94 1.717 1.716 11.580 1.00 0.00 H new ATOM 0 HA LEU A 94 4.184 3.080 11.945 1.00 0.00 H new ATOM 0 HB2 LEU A 94 3.089 0.320 12.349 1.00 0.00 H new ATOM 0 HB3 LEU A 94 4.831 0.508 12.338 1.00 0.00 H new ATOM 0 HG LEU A 94 2.958 2.025 14.176 1.00 0.00 H new ATOM 0 HD11 LEU A 94 3.786 0.517 15.939 1.00 0.00 H new ATOM 0 HD12 LEU A 94 2.915 -0.370 14.666 1.00 0.00 H new ATOM 0 HD13 LEU A 94 4.693 -0.406 14.717 1.00 0.00 H new ATOM 0 HD21 LEU A 94 5.026 2.579 15.399 1.00 0.00 H new ATOM 0 HD22 LEU A 94 5.981 1.737 14.155 1.00 0.00 H new ATOM 0 HD23 LEU A 94 5.059 3.199 13.731 1.00 0.00 H new ATOM 404 N HIS A 95 3.859 1.222 9.284 1.00 0.00 N ATOM 405 CA HIS A 95 4.486 0.846 8.022 1.00 0.00 C ATOM 406 C HIS A 95 4.855 2.083 7.209 1.00 0.00 C ATOM 407 O HIS A 95 5.799 2.059 6.420 1.00 0.00 O ATOM 408 CB HIS A 95 3.552 -0.052 7.211 1.00 0.00 C ATOM 409 CG HIS A 95 4.048 -0.338 5.827 1.00 0.00 C ATOM 410 ND1 HIS A 95 5.062 -1.234 5.562 1.00 0.00 N ATOM 411 CD2 HIS A 95 3.662 0.158 4.628 1.00 0.00 C ATOM 412 CE1 HIS A 95 5.280 -1.275 4.260 1.00 0.00 C ATOM 413 NE2 HIS A 95 4.443 -0.440 3.670 1.00 0.00 N ATOM 0 H HIS A 95 2.871 0.979 9.353 1.00 0.00 H new ATOM 0 HA HIS A 95 5.399 0.296 8.249 1.00 0.00 H new ATOM 0 HB2 HIS A 95 3.417 -0.995 7.741 1.00 0.00 H new ATOM 0 HB3 HIS A 95 2.572 0.421 7.146 1.00 0.00 H new ATOM 0 HD2 HIS A 95 2.885 0.888 4.457 1.00 0.00 H new ATOM 0 HE1 HIS A 95 6.017 -1.887 3.762 1.00 0.00 H new ATOM 0 HE2 HIS A 95 4.386 -0.268 2.666 1.00 0.00 H new ATOM 421 N GLU A 96 4.104 3.162 7.408 1.00 0.00 N ATOM 422 CA GLU A 96 4.352 4.407 6.691 1.00 0.00 C ATOM 423 C GLU A 96 5.755 4.932 6.982 1.00 0.00 C ATOM 424 O GLU A 96 6.302 5.729 6.219 1.00 0.00 O ATOM 425 CB GLU A 96 3.312 5.460 7.078 1.00 0.00 C ATOM 426 CG GLU A 96 1.903 5.121 6.618 1.00 0.00 C ATOM 427 CD GLU A 96 0.924 6.254 6.856 1.00 0.00 C ATOM 428 OE1 GLU A 96 1.379 7.401 7.046 1.00 0.00 O ATOM 429 OE2 GLU A 96 -0.298 5.994 6.852 1.00 0.00 O ATOM 0 H GLU A 96 3.320 3.199 8.059 1.00 0.00 H new ATOM 0 HA GLU A 96 4.273 4.203 5.623 1.00 0.00 H new ATOM 0 HB2 GLU A 96 3.313 5.579 8.162 1.00 0.00 H new ATOM 0 HB3 GLU A 96 3.603 6.420 6.652 1.00 0.00 H new ATOM 0 HG2 GLU A 96 1.920 4.878 5.556 1.00 0.00 H new ATOM 0 HG3 GLU A 96 1.557 4.231 7.143 1.00 0.00 H new ATOM 436 N ARG A 97 6.331 4.481 8.092 1.00 0.00 N ATOM 437 CA ARG A 97 7.669 4.906 8.485 1.00 0.00 C ATOM 438 C ARG A 97 8.658 4.720 7.338 1.00 0.00 C ATOM 439 O ARG A 97 9.340 5.663 6.935 1.00 0.00 O ATOM 440 CB ARG A 97 8.138 4.117 9.710 1.00 0.00 C ATOM 441 CG ARG A 97 7.504 4.580 11.011 1.00 0.00 C ATOM 442 CD ARG A 97 7.656 3.536 12.107 1.00 0.00 C ATOM 443 NE ARG A 97 8.525 3.998 13.186 1.00 0.00 N ATOM 444 CZ ARG A 97 9.852 3.961 13.127 1.00 0.00 C ATOM 445 NH1 ARG A 97 10.458 3.487 12.048 1.00 0.00 N ATOM 446 NH2 ARG A 97 10.574 4.399 14.150 1.00 0.00 N ATOM 0 H ARG A 97 5.892 3.822 8.735 1.00 0.00 H new ATOM 0 HA ARG A 97 7.627 5.966 8.737 1.00 0.00 H new ATOM 0 HB2 ARG A 97 7.911 3.061 9.561 1.00 0.00 H new ATOM 0 HB3 ARG A 97 9.222 4.202 9.793 1.00 0.00 H new ATOM 0 HG2 ARG A 97 7.966 5.514 11.330 1.00 0.00 H new ATOM 0 HG3 ARG A 97 6.446 4.787 10.848 1.00 0.00 H new ATOM 0 HD2 ARG A 97 6.674 3.290 12.512 1.00 0.00 H new ATOM 0 HD3 ARG A 97 8.064 2.619 11.681 1.00 0.00 H new ATOM 0 HE ARG A 97 8.090 4.369 14.031 1.00 0.00 H new ATOM 0 HH11 ARG A 97 9.906 3.149 11.260 1.00 0.00 H new ATOM 0 HH12 ARG A 97 11.477 3.460 12.006 1.00 0.00 H new ATOM 0 HH21 ARG A 97 10.111 4.764 14.982 1.00 0.00 H new ATOM 0 HH22 ARG A 97 11.593 4.371 14.105 1.00 0.00 H new ATOM 460 N ILE A 98 8.731 3.499 6.819 1.00 0.00 N ATOM 461 CA ILE A 98 9.636 3.191 5.718 1.00 0.00 C ATOM 462 C ILE A 98 9.264 3.975 4.464 1.00 0.00 C ATOM 463 O ILE A 98 10.081 4.140 3.558 1.00 0.00 O ATOM 464 CB ILE A 98 9.630 1.686 5.390 1.00 0.00 C ATOM 465 CG1 ILE A 98 8.213 1.221 5.052 1.00 0.00 C ATOM 466 CG2 ILE A 98 10.192 0.887 6.557 1.00 0.00 C ATOM 467 CD1 ILE A 98 8.171 0.081 4.058 1.00 0.00 C ATOM 0 H ILE A 98 8.175 2.707 7.143 1.00 0.00 H new ATOM 0 HA ILE A 98 10.636 3.481 6.041 1.00 0.00 H new ATOM 0 HB ILE A 98 10.265 1.516 4.520 1.00 0.00 H new ATOM 0 HG12 ILE A 98 7.713 0.911 5.969 1.00 0.00 H new ATOM 0 HG13 ILE A 98 7.649 2.063 4.651 1.00 0.00 H new ATOM 0 HG21 ILE A 98 10.181 -0.175 6.310 1.00 0.00 H new ATOM 0 HG22 ILE A 98 11.216 1.203 6.755 1.00 0.00 H new ATOM 0 HG23 ILE A 98 9.582 1.059 7.443 1.00 0.00 H new ATOM 0 HD11 ILE A 98 7.134 -0.196 3.866 1.00 0.00 H new ATOM 0 HD12 ILE A 98 8.642 0.393 3.126 1.00 0.00 H new ATOM 0 HD13 ILE A 98 8.706 -0.777 4.465 1.00 0.00 H new ATOM 479 N HIS A 99 8.027 4.458 4.420 1.00 0.00 N ATOM 480 CA HIS A 99 7.547 5.227 3.278 1.00 0.00 C ATOM 481 C HIS A 99 7.733 6.723 3.514 1.00 0.00 C ATOM 482 O HIS A 99 6.765 7.483 3.549 1.00 0.00 O ATOM 483 CB HIS A 99 6.072 4.921 3.013 1.00 0.00 C ATOM 484 CG HIS A 99 5.846 3.603 2.339 1.00 0.00 C ATOM 485 ND1 HIS A 99 6.781 3.007 1.519 1.00 0.00 N ATOM 486 CD2 HIS A 99 4.784 2.764 2.368 1.00 0.00 C ATOM 487 CE1 HIS A 99 6.303 1.860 1.071 1.00 0.00 C ATOM 488 NE2 HIS A 99 5.093 1.689 1.572 1.00 0.00 N ATOM 0 H HIS A 99 7.339 4.331 5.162 1.00 0.00 H new ATOM 0 HA HIS A 99 8.133 4.938 2.405 1.00 0.00 H new ATOM 0 HB2 HIS A 99 5.531 4.933 3.959 1.00 0.00 H new ATOM 0 HB3 HIS A 99 5.650 5.713 2.394 1.00 0.00 H new ATOM 0 HD1 HIS A 99 7.698 3.392 1.294 1.00 0.00 H new ATOM 0 HD2 HIS A 99 3.865 2.913 2.915 1.00 0.00 H new ATOM 0 HE1 HIS A 99 6.815 1.178 0.408 1.00 0.00 H new