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 80:sc= 0.0774 USER MOD Set 1.2: A 82 CYS SG : rot -52:sc= 0.959 USER MOD Set 1.3: A 95 HIS : no HD1:sc= 0.611 K(o=1.4,f=-3.7!) USER MOD Set 1.4: A 99 HIS : no HE2:sc= -0.252 K(o=1.4,f=-0.3) USER MOD Single : A 77 TYR OH : rot 180:sc= 0 USER MOD Single : A 80 GLN : amide:sc= -0.17 K(o=-0.17,f=-0.77) USER MOD Single : A 84 LYS NZ :NH3+ -171:sc= 0 (180deg=-0.0596) USER MOD Single : A 85 SER OG : rot 180:sc= 0.0535 USER MOD Single : A 88 GLN : amide:sc= -0.294 K(o=-0.29,f=-1.9) USER MOD Single : A 89 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 91 SER OG : rot 180:sc= -0.0197 USER MOD Single : A 93 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 107 N VAL A 76 -10.356 -2.316 4.182 1.00 0.00 N ATOM 108 CA VAL A 76 -9.186 -2.710 4.958 1.00 0.00 C ATOM 109 C VAL A 76 -8.047 -1.713 4.780 1.00 0.00 C ATOM 110 O VAL A 76 -7.883 -1.127 3.710 1.00 0.00 O ATOM 111 CB VAL A 76 -8.693 -4.113 4.557 1.00 0.00 C ATOM 112 CG1 VAL A 76 -9.749 -5.162 4.875 1.00 0.00 C ATOM 113 CG2 VAL A 76 -8.325 -4.146 3.081 1.00 0.00 C ATOM 0 HA VAL A 76 -9.491 -2.725 6.004 1.00 0.00 H new ATOM 0 HB VAL A 76 -7.799 -4.345 5.137 1.00 0.00 H new ATOM 0 HG11 VAL A 76 -9.383 -6.147 4.585 1.00 0.00 H new ATOM 0 HG12 VAL A 76 -9.959 -5.154 5.944 1.00 0.00 H new ATOM 0 HG13 VAL A 76 -10.662 -4.938 4.324 1.00 0.00 H new ATOM 0 HG21 VAL A 76 -7.979 -5.145 2.815 1.00 0.00 H new ATOM 0 HG22 VAL A 76 -9.200 -3.894 2.482 1.00 0.00 H new ATOM 0 HG23 VAL A 76 -7.532 -3.423 2.887 1.00 0.00 H new ATOM 123 N TYR A 77 -7.263 -1.525 5.835 1.00 0.00 N ATOM 124 CA TYR A 77 -6.139 -0.597 5.797 1.00 0.00 C ATOM 125 C TYR A 77 -5.004 -1.150 4.939 1.00 0.00 C ATOM 126 O TYR A 77 -4.067 -1.761 5.451 1.00 0.00 O ATOM 127 CB TYR A 77 -5.633 -0.317 7.213 1.00 0.00 C ATOM 128 CG TYR A 77 -6.368 0.807 7.907 1.00 0.00 C ATOM 129 CD1 TYR A 77 -7.753 0.899 7.847 1.00 0.00 C ATOM 130 CD2 TYR A 77 -5.677 1.778 8.623 1.00 0.00 C ATOM 131 CE1 TYR A 77 -8.429 1.925 8.479 1.00 0.00 C ATOM 132 CE2 TYR A 77 -6.345 2.806 9.259 1.00 0.00 C ATOM 133 CZ TYR A 77 -7.720 2.875 9.184 1.00 0.00 C ATOM 134 OH TYR A 77 -8.389 3.899 9.816 1.00 0.00 O ATOM 0 H TYR A 77 -7.385 -2.003 6.728 1.00 0.00 H new ATOM 0 HA TYR A 77 -6.486 0.335 5.351 1.00 0.00 H new ATOM 0 HB2 TYR A 77 -5.727 -1.224 7.810 1.00 0.00 H new ATOM 0 HB3 TYR A 77 -4.572 -0.073 7.169 1.00 0.00 H new ATOM 0 HD1 TYR A 77 -8.311 0.156 7.297 1.00 0.00 H new ATOM 0 HD2 TYR A 77 -4.600 1.728 8.683 1.00 0.00 H new ATOM 0 HE1 TYR A 77 -9.506 1.983 8.421 1.00 0.00 H new ATOM 0 HE2 TYR A 77 -5.793 3.552 9.812 1.00 0.00 H new ATOM 0 HH TYR A 77 -7.744 4.481 10.268 1.00 0.00 H new ATOM 144 N GLU A 78 -5.098 -0.930 3.632 1.00 0.00 N ATOM 145 CA GLU A 78 -4.080 -1.406 2.702 1.00 0.00 C ATOM 146 C GLU A 78 -3.133 -0.276 2.307 1.00 0.00 C ATOM 147 O GLU A 78 -3.568 0.831 1.988 1.00 0.00 O ATOM 148 CB GLU A 78 -4.736 -1.997 1.453 1.00 0.00 C ATOM 149 CG GLU A 78 -3.913 -3.092 0.794 1.00 0.00 C ATOM 150 CD GLU A 78 -4.259 -3.282 -0.670 1.00 0.00 C ATOM 151 OE1 GLU A 78 -4.726 -2.310 -1.300 1.00 0.00 O ATOM 152 OE2 GLU A 78 -4.063 -4.402 -1.185 1.00 0.00 O ATOM 0 H GLU A 78 -5.868 -0.426 3.193 1.00 0.00 H new ATOM 0 HA GLU A 78 -3.502 -2.183 3.202 1.00 0.00 H new ATOM 0 HB2 GLU A 78 -5.713 -2.400 1.722 1.00 0.00 H new ATOM 0 HB3 GLU A 78 -4.908 -1.199 0.731 1.00 0.00 H new ATOM 0 HG2 GLU A 78 -2.854 -2.850 0.885 1.00 0.00 H new ATOM 0 HG3 GLU A 78 -4.072 -4.030 1.326 1.00 0.00 H new ATOM 159 N CYS A 79 -1.836 -0.564 2.332 1.00 0.00 N ATOM 160 CA CYS A 79 -0.826 0.426 1.977 1.00 0.00 C ATOM 161 C CYS A 79 -1.009 0.898 0.538 1.00 0.00 C ATOM 162 O CYS A 79 -1.107 0.088 -0.383 1.00 0.00 O ATOM 163 CB CYS A 79 0.576 -0.158 2.160 1.00 0.00 C ATOM 164 SG CYS A 79 1.913 1.076 2.070 1.00 0.00 S ATOM 0 H CYS A 79 -1.460 -1.475 2.594 1.00 0.00 H new ATOM 0 HA CYS A 79 -0.945 1.284 2.639 1.00 0.00 H new ATOM 0 HB2 CYS A 79 0.625 -0.661 3.126 1.00 0.00 H new ATOM 0 HB3 CYS A 79 0.744 -0.917 1.396 1.00 0.00 H new ATOM 0 HG CYS A 79 2.004 1.701 3.206 1.00 0.00 H new ATOM 169 N GLN A 80 -1.053 2.213 0.354 1.00 0.00 N ATOM 170 CA GLN A 80 -1.224 2.793 -0.973 1.00 0.00 C ATOM 171 C GLN A 80 0.113 3.256 -1.542 1.00 0.00 C ATOM 172 O GLN A 80 0.180 4.247 -2.267 1.00 0.00 O ATOM 173 CB GLN A 80 -2.202 3.968 -0.917 1.00 0.00 C ATOM 174 CG GLN A 80 -3.657 3.544 -0.804 1.00 0.00 C ATOM 175 CD GLN A 80 -4.136 2.771 -2.017 1.00 0.00 C ATOM 176 OE1 GLN A 80 -3.676 3.001 -3.135 1.00 0.00 O ATOM 177 NE2 GLN A 80 -5.064 1.847 -1.801 1.00 0.00 N ATOM 0 H GLN A 80 -0.973 2.897 1.106 1.00 0.00 H new ATOM 0 HA GLN A 80 -1.630 2.022 -1.629 1.00 0.00 H new ATOM 0 HB2 GLN A 80 -1.949 4.600 -0.066 1.00 0.00 H new ATOM 0 HB3 GLN A 80 -2.078 4.576 -1.813 1.00 0.00 H new ATOM 0 HG2 GLN A 80 -3.784 2.929 0.087 1.00 0.00 H new ATOM 0 HG3 GLN A 80 -4.280 4.429 -0.672 1.00 0.00 H new ATOM 0 HE21 GLN A 80 -5.417 1.690 -0.857 1.00 0.00 H new ATOM 0 HE22 GLN A 80 -5.424 1.294 -2.579 1.00 0.00 H new ATOM 186 N GLU A 81 1.176 2.530 -1.207 1.00 0.00 N ATOM 187 CA GLU A 81 2.512 2.868 -1.683 1.00 0.00 C ATOM 188 C GLU A 81 3.216 1.637 -2.247 1.00 0.00 C ATOM 189 O GLU A 81 3.783 1.677 -3.339 1.00 0.00 O ATOM 190 CB GLU A 81 3.345 3.472 -0.551 1.00 0.00 C ATOM 191 CG GLU A 81 3.171 4.974 -0.402 1.00 0.00 C ATOM 192 CD GLU A 81 4.148 5.761 -1.254 1.00 0.00 C ATOM 193 OE1 GLU A 81 5.299 5.304 -1.414 1.00 0.00 O ATOM 194 OE2 GLU A 81 3.760 6.835 -1.761 1.00 0.00 O ATOM 0 H GLU A 81 1.137 1.705 -0.608 1.00 0.00 H new ATOM 0 HA GLU A 81 2.410 3.604 -2.480 1.00 0.00 H new ATOM 0 HB2 GLU A 81 3.073 2.988 0.387 1.00 0.00 H new ATOM 0 HB3 GLU A 81 4.398 3.253 -0.729 1.00 0.00 H new ATOM 0 HG2 GLU A 81 2.152 5.247 -0.677 1.00 0.00 H new ATOM 0 HG3 GLU A 81 3.303 5.249 0.644 1.00 0.00 H new ATOM 201 N CYS A 82 3.176 0.543 -1.493 1.00 0.00 N ATOM 202 CA CYS A 82 3.810 -0.700 -1.914 1.00 0.00 C ATOM 203 C CYS A 82 2.770 -1.797 -2.125 1.00 0.00 C ATOM 204 O CYS A 82 2.980 -2.723 -2.907 1.00 0.00 O ATOM 205 CB CYS A 82 4.838 -1.150 -0.875 1.00 0.00 C ATOM 206 SG CYS A 82 4.113 -1.662 0.716 1.00 0.00 S ATOM 0 H CYS A 82 2.711 0.493 -0.587 1.00 0.00 H new ATOM 0 HA CYS A 82 4.317 -0.517 -2.861 1.00 0.00 H new ATOM 0 HB2 CYS A 82 5.412 -1.981 -1.284 1.00 0.00 H new ATOM 0 HB3 CYS A 82 5.539 -0.335 -0.697 1.00 0.00 H new ATOM 0 HG CYS A 82 3.323 -0.727 1.154 1.00 0.00 H new ATOM 211 N GLY A 83 1.647 -1.683 -1.422 1.00 0.00 N ATOM 212 CA GLY A 83 0.591 -2.671 -1.547 1.00 0.00 C ATOM 213 C GLY A 83 0.688 -3.758 -0.495 1.00 0.00 C ATOM 214 O GLY A 83 1.246 -4.826 -0.745 1.00 0.00 O ATOM 0 H GLY A 83 1.450 -0.925 -0.769 1.00 0.00 H new ATOM 0 HA2 GLY A 83 -0.377 -2.176 -1.466 1.00 0.00 H new ATOM 0 HA3 GLY A 83 0.636 -3.123 -2.538 1.00 0.00 H new ATOM 218 N LYS A 84 0.143 -3.486 0.686 1.00 0.00 N ATOM 219 CA LYS A 84 0.170 -4.449 1.781 1.00 0.00 C ATOM 220 C LYS A 84 -1.011 -4.234 2.723 1.00 0.00 C ATOM 221 O LYS A 84 -1.217 -3.133 3.234 1.00 0.00 O ATOM 222 CB LYS A 84 1.483 -4.332 2.558 1.00 0.00 C ATOM 223 CG LYS A 84 2.676 -4.925 1.828 1.00 0.00 C ATOM 224 CD LYS A 84 3.915 -4.943 2.708 1.00 0.00 C ATOM 225 CE LYS A 84 5.077 -5.643 2.019 1.00 0.00 C ATOM 226 NZ LYS A 84 4.867 -7.115 1.938 1.00 0.00 N ATOM 0 H LYS A 84 -0.323 -2.607 0.909 1.00 0.00 H new ATOM 0 HA LYS A 84 0.095 -5.449 1.354 1.00 0.00 H new ATOM 0 HB2 LYS A 84 1.680 -3.280 2.765 1.00 0.00 H new ATOM 0 HB3 LYS A 84 1.372 -4.831 3.521 1.00 0.00 H new ATOM 0 HG2 LYS A 84 2.441 -5.940 1.509 1.00 0.00 H new ATOM 0 HG3 LYS A 84 2.877 -4.346 0.927 1.00 0.00 H new ATOM 0 HD2 LYS A 84 4.201 -3.921 2.957 1.00 0.00 H new ATOM 0 HD3 LYS A 84 3.689 -5.449 3.647 1.00 0.00 H new ATOM 0 HE2 LYS A 84 5.201 -5.238 1.015 1.00 0.00 H new ATOM 0 HE3 LYS A 84 5.999 -5.437 2.562 1.00 0.00 H new ATOM 0 HZ1 LYS A 84 5.739 -7.572 1.603 1.00 0.00 H new ATOM 0 HZ2 LYS A 84 4.622 -7.483 2.879 1.00 0.00 H new ATOM 0 HZ3 LYS A 84 4.093 -7.319 1.274 1.00 0.00 H new ATOM 240 N SER A 85 -1.782 -5.293 2.949 1.00 0.00 N ATOM 241 CA SER A 85 -2.943 -5.219 3.828 1.00 0.00 C ATOM 242 C SER A 85 -2.525 -5.328 5.291 1.00 0.00 C ATOM 243 O SER A 85 -1.489 -5.912 5.611 1.00 0.00 O ATOM 244 CB SER A 85 -3.939 -6.330 3.486 1.00 0.00 C ATOM 245 OG SER A 85 -3.268 -7.503 3.059 1.00 0.00 O ATOM 0 H SER A 85 -1.624 -6.212 2.536 1.00 0.00 H new ATOM 0 HA SER A 85 -3.422 -4.252 3.676 1.00 0.00 H new ATOM 0 HB2 SER A 85 -4.551 -6.555 4.359 1.00 0.00 H new ATOM 0 HB3 SER A 85 -4.615 -5.988 2.702 1.00 0.00 H new ATOM 0 HG SER A 85 -3.926 -8.198 2.848 1.00 0.00 H new ATOM 251 N PHE A 86 -3.338 -4.761 6.176 1.00 0.00 N ATOM 252 CA PHE A 86 -3.053 -4.793 7.606 1.00 0.00 C ATOM 253 C PHE A 86 -4.337 -4.965 8.412 1.00 0.00 C ATOM 254 O PHE A 86 -5.227 -4.116 8.372 1.00 0.00 O ATOM 255 CB PHE A 86 -2.338 -3.509 8.033 1.00 0.00 C ATOM 256 CG PHE A 86 -0.988 -3.336 7.398 1.00 0.00 C ATOM 257 CD1 PHE A 86 0.147 -3.856 8.000 1.00 0.00 C ATOM 258 CD2 PHE A 86 -0.853 -2.653 6.200 1.00 0.00 C ATOM 259 CE1 PHE A 86 1.391 -3.698 7.418 1.00 0.00 C ATOM 260 CE2 PHE A 86 0.388 -2.492 5.614 1.00 0.00 C ATOM 261 CZ PHE A 86 1.511 -3.016 6.223 1.00 0.00 C ATOM 0 H PHE A 86 -4.199 -4.274 5.928 1.00 0.00 H new ATOM 0 HA PHE A 86 -2.404 -5.646 7.803 1.00 0.00 H new ATOM 0 HB2 PHE A 86 -2.963 -2.653 7.779 1.00 0.00 H new ATOM 0 HB3 PHE A 86 -2.224 -3.509 9.117 1.00 0.00 H new ATOM 0 HD1 PHE A 86 0.059 -4.391 8.934 1.00 0.00 H new ATOM 0 HD2 PHE A 86 -1.728 -2.242 5.719 1.00 0.00 H new ATOM 0 HE1 PHE A 86 2.268 -4.107 7.897 1.00 0.00 H new ATOM 0 HE2 PHE A 86 0.480 -1.957 4.680 1.00 0.00 H new ATOM 0 HZ PHE A 86 2.482 -2.893 5.766 1.00 0.00 H new ATOM 271 N ARG A 87 -4.425 -6.071 9.144 1.00 0.00 N ATOM 272 CA ARG A 87 -5.600 -6.358 9.958 1.00 0.00 C ATOM 273 C ARG A 87 -5.865 -5.226 10.947 1.00 0.00 C ATOM 274 O ARG A 87 -7.015 -4.875 11.209 1.00 0.00 O ATOM 275 CB ARG A 87 -5.415 -7.675 10.713 1.00 0.00 C ATOM 276 CG ARG A 87 -6.718 -8.284 11.205 1.00 0.00 C ATOM 277 CD ARG A 87 -6.468 -9.491 12.095 1.00 0.00 C ATOM 278 NE ARG A 87 -5.719 -9.138 13.298 1.00 0.00 N ATOM 279 CZ ARG A 87 -5.596 -9.941 14.349 1.00 0.00 C ATOM 280 NH1 ARG A 87 -6.170 -11.136 14.345 1.00 0.00 N ATOM 281 NH2 ARG A 87 -4.897 -9.549 15.406 1.00 0.00 N ATOM 0 H ARG A 87 -3.696 -6.783 9.190 1.00 0.00 H new ATOM 0 HA ARG A 87 -6.459 -6.446 9.293 1.00 0.00 H new ATOM 0 HB2 ARG A 87 -4.913 -8.390 10.061 1.00 0.00 H new ATOM 0 HB3 ARG A 87 -4.758 -7.506 11.566 1.00 0.00 H new ATOM 0 HG2 ARG A 87 -7.285 -7.535 11.757 1.00 0.00 H new ATOM 0 HG3 ARG A 87 -7.328 -8.580 10.351 1.00 0.00 H new ATOM 0 HD2 ARG A 87 -7.422 -9.936 12.379 1.00 0.00 H new ATOM 0 HD3 ARG A 87 -5.918 -10.247 11.534 1.00 0.00 H new ATOM 0 HE ARG A 87 -5.266 -8.225 13.333 1.00 0.00 H new ATOM 0 HH11 ARG A 87 -6.708 -11.441 13.534 1.00 0.00 H new ATOM 0 HH12 ARG A 87 -6.074 -11.751 15.153 1.00 0.00 H new ATOM 0 HH21 ARG A 87 -4.454 -8.630 15.412 1.00 0.00 H new ATOM 0 HH22 ARG A 87 -4.803 -10.166 16.213 1.00 0.00 H new ATOM 295 N GLN A 88 -4.793 -4.659 11.491 1.00 0.00 N ATOM 296 CA GLN A 88 -4.910 -3.568 12.451 1.00 0.00 C ATOM 297 C GLN A 88 -4.658 -2.223 11.780 1.00 0.00 C ATOM 298 O GLN A 88 -4.039 -2.153 10.718 1.00 0.00 O ATOM 299 CB GLN A 88 -3.927 -3.768 13.605 1.00 0.00 C ATOM 300 CG GLN A 88 -4.083 -5.104 14.313 1.00 0.00 C ATOM 301 CD GLN A 88 -5.417 -5.238 15.020 1.00 0.00 C ATOM 302 OE1 GLN A 88 -6.465 -5.332 14.380 1.00 0.00 O ATOM 303 NE2 GLN A 88 -5.386 -5.248 16.348 1.00 0.00 N ATOM 0 H GLN A 88 -3.834 -4.937 11.283 1.00 0.00 H new ATOM 0 HA GLN A 88 -5.926 -3.572 12.845 1.00 0.00 H new ATOM 0 HB2 GLN A 88 -2.910 -3.685 13.223 1.00 0.00 H new ATOM 0 HB3 GLN A 88 -4.062 -2.965 14.329 1.00 0.00 H new ATOM 0 HG2 GLN A 88 -3.979 -5.910 13.587 1.00 0.00 H new ATOM 0 HG3 GLN A 88 -3.278 -5.222 15.039 1.00 0.00 H new ATOM 0 HE21 GLN A 88 -4.495 -5.168 16.838 1.00 0.00 H new ATOM 0 HE22 GLN A 88 -6.253 -5.336 16.878 1.00 0.00 H new ATOM 312 N LYS A 89 -5.142 -1.155 12.405 1.00 0.00 N ATOM 313 CA LYS A 89 -4.968 0.190 11.869 1.00 0.00 C ATOM 314 C LYS A 89 -3.550 0.695 12.115 1.00 0.00 C ATOM 315 O LYS A 89 -2.839 1.056 11.178 1.00 0.00 O ATOM 316 CB LYS A 89 -5.979 1.148 12.504 1.00 0.00 C ATOM 317 CG LYS A 89 -7.371 1.048 11.906 1.00 0.00 C ATOM 318 CD LYS A 89 -8.185 -0.051 12.569 1.00 0.00 C ATOM 319 CE LYS A 89 -8.628 0.351 13.968 1.00 0.00 C ATOM 320 NZ LYS A 89 -9.589 -0.627 14.548 1.00 0.00 N ATOM 0 H LYS A 89 -5.658 -1.195 13.284 1.00 0.00 H new ATOM 0 HA LYS A 89 -5.139 0.151 10.793 1.00 0.00 H new ATOM 0 HB2 LYS A 89 -6.037 0.945 13.573 1.00 0.00 H new ATOM 0 HB3 LYS A 89 -5.618 2.170 12.393 1.00 0.00 H new ATOM 0 HG2 LYS A 89 -7.886 2.002 12.019 1.00 0.00 H new ATOM 0 HG3 LYS A 89 -7.295 0.851 10.837 1.00 0.00 H new ATOM 0 HD2 LYS A 89 -9.060 -0.275 11.959 1.00 0.00 H new ATOM 0 HD3 LYS A 89 -7.591 -0.964 12.622 1.00 0.00 H new ATOM 0 HE2 LYS A 89 -7.755 0.431 14.616 1.00 0.00 H new ATOM 0 HE3 LYS A 89 -9.090 1.337 13.933 1.00 0.00 H new ATOM 0 HZ1 LYS A 89 -9.867 -0.317 15.501 1.00 0.00 H new ATOM 0 HZ2 LYS A 89 -10.433 -0.685 13.943 1.00 0.00 H new ATOM 0 HZ3 LYS A 89 -9.140 -1.563 14.605 1.00 0.00 H new ATOM 334 N GLY A 90 -3.144 0.716 13.381 1.00 0.00 N ATOM 335 CA GLY A 90 -1.812 1.176 13.726 1.00 0.00 C ATOM 336 C GLY A 90 -0.728 0.433 12.970 1.00 0.00 C ATOM 337 O GLY A 90 0.329 0.991 12.679 1.00 0.00 O ATOM 0 H GLY A 90 -3.714 0.422 14.174 1.00 0.00 H new ATOM 0 HA2 GLY A 90 -1.733 2.242 13.514 1.00 0.00 H new ATOM 0 HA3 GLY A 90 -1.654 1.052 14.797 1.00 0.00 H new ATOM 341 N SER A 91 -0.990 -0.831 12.653 1.00 0.00 N ATOM 342 CA SER A 91 -0.026 -1.654 11.932 1.00 0.00 C ATOM 343 C SER A 91 0.402 -0.977 10.634 1.00 0.00 C ATOM 344 O SER A 91 1.571 -1.027 10.250 1.00 0.00 O ATOM 345 CB SER A 91 -0.623 -3.030 11.631 1.00 0.00 C ATOM 346 OG SER A 91 -0.444 -3.914 12.724 1.00 0.00 O ATOM 0 H SER A 91 -1.862 -1.307 12.884 1.00 0.00 H new ATOM 0 HA SER A 91 0.854 -1.778 12.564 1.00 0.00 H new ATOM 0 HB2 SER A 91 -1.686 -2.929 11.412 1.00 0.00 H new ATOM 0 HB3 SER A 91 -0.152 -3.447 10.741 1.00 0.00 H new ATOM 0 HG SER A 91 -0.836 -4.786 12.507 1.00 0.00 H new ATOM 352 N LEU A 92 -0.553 -0.344 9.961 1.00 0.00 N ATOM 353 CA LEU A 92 -0.277 0.344 8.705 1.00 0.00 C ATOM 354 C LEU A 92 0.414 1.680 8.956 1.00 0.00 C ATOM 355 O LEU A 92 1.297 2.087 8.200 1.00 0.00 O ATOM 356 CB LEU A 92 -1.575 0.567 7.927 1.00 0.00 C ATOM 357 CG LEU A 92 -1.490 1.529 6.741 1.00 0.00 C ATOM 358 CD1 LEU A 92 -0.506 1.012 5.703 1.00 0.00 C ATOM 359 CD2 LEU A 92 -2.864 1.733 6.121 1.00 0.00 C ATOM 0 H LEU A 92 -1.525 -0.293 10.264 1.00 0.00 H new ATOM 0 HA LEU A 92 0.390 -0.284 8.115 1.00 0.00 H new ATOM 0 HB2 LEU A 92 -1.927 -0.398 7.562 1.00 0.00 H new ATOM 0 HB3 LEU A 92 -2.330 0.940 8.619 1.00 0.00 H new ATOM 0 HG LEU A 92 -1.130 2.492 7.104 1.00 0.00 H new ATOM 0 HD11 LEU A 92 -0.459 1.710 4.867 1.00 0.00 H new ATOM 0 HD12 LEU A 92 0.482 0.918 6.153 1.00 0.00 H new ATOM 0 HD13 LEU A 92 -0.835 0.037 5.344 1.00 0.00 H new ATOM 0 HD21 LEU A 92 -2.785 2.420 5.279 1.00 0.00 H new ATOM 0 HD22 LEU A 92 -3.252 0.776 5.773 1.00 0.00 H new ATOM 0 HD23 LEU A 92 -3.541 2.149 6.867 1.00 0.00 H new ATOM 371 N THR A 93 0.009 2.358 10.025 1.00 0.00 N ATOM 372 CA THR A 93 0.590 3.648 10.378 1.00 0.00 C ATOM 373 C THR A 93 2.102 3.544 10.537 1.00 0.00 C ATOM 374 O THR A 93 2.854 4.321 9.947 1.00 0.00 O ATOM 375 CB THR A 93 -0.016 4.199 11.682 1.00 0.00 C ATOM 376 OG1 THR A 93 -1.440 4.294 11.559 1.00 0.00 O ATOM 377 CG2 THR A 93 0.562 5.567 12.011 1.00 0.00 C ATOM 0 H THR A 93 -0.719 2.035 10.662 1.00 0.00 H new ATOM 0 HA THR A 93 0.360 4.333 9.562 1.00 0.00 H new ATOM 0 HB THR A 93 0.233 3.512 12.491 1.00 0.00 H new ATOM 0 HG1 THR A 93 -1.818 4.644 12.393 1.00 0.00 H new ATOM 0 HG21 THR A 93 0.119 5.936 12.936 1.00 0.00 H new ATOM 0 HG22 THR A 93 1.642 5.486 12.133 1.00 0.00 H new ATOM 0 HG23 THR A 93 0.339 6.261 11.200 1.00 0.00 H new ATOM 385 N LEU A 94 2.543 2.580 11.338 1.00 0.00 N ATOM 386 CA LEU A 94 3.968 2.375 11.575 1.00 0.00 C ATOM 387 C LEU A 94 4.672 1.919 10.300 1.00 0.00 C ATOM 388 O LEU A 94 5.852 2.204 10.095 1.00 0.00 O ATOM 389 CB LEU A 94 4.177 1.341 12.683 1.00 0.00 C ATOM 390 CG LEU A 94 3.948 1.834 14.112 1.00 0.00 C ATOM 391 CD1 LEU A 94 4.094 0.689 15.102 1.00 0.00 C ATOM 392 CD2 LEU A 94 4.915 2.960 14.449 1.00 0.00 C ATOM 0 H LEU A 94 1.935 1.928 11.834 1.00 0.00 H new ATOM 0 HA LEU A 94 4.400 3.326 11.887 1.00 0.00 H new ATOM 0 HB2 LEU A 94 3.509 0.500 12.499 1.00 0.00 H new ATOM 0 HB3 LEU A 94 5.196 0.960 12.610 1.00 0.00 H new ATOM 0 HG LEU A 94 2.932 2.221 14.184 1.00 0.00 H new ATOM 0 HD11 LEU A 94 3.928 1.059 16.114 1.00 0.00 H new ATOM 0 HD12 LEU A 94 3.361 -0.085 14.874 1.00 0.00 H new ATOM 0 HD13 LEU A 94 5.098 0.271 15.029 1.00 0.00 H new ATOM 0 HD21 LEU A 94 4.738 3.299 15.470 1.00 0.00 H new ATOM 0 HD22 LEU A 94 5.940 2.599 14.359 1.00 0.00 H new ATOM 0 HD23 LEU A 94 4.761 3.790 13.760 1.00 0.00 H new ATOM 404 N HIS A 95 3.939 1.213 9.446 1.00 0.00 N ATOM 405 CA HIS A 95 4.492 0.720 8.189 1.00 0.00 C ATOM 406 C HIS A 95 4.857 1.879 7.266 1.00 0.00 C ATOM 407 O HIS A 95 5.714 1.741 6.393 1.00 0.00 O ATOM 408 CB HIS A 95 3.491 -0.204 7.494 1.00 0.00 C ATOM 409 CG HIS A 95 3.911 -0.613 6.116 1.00 0.00 C ATOM 410 ND1 HIS A 95 4.929 -1.512 5.875 1.00 0.00 N ATOM 411 CD2 HIS A 95 3.443 -0.243 4.902 1.00 0.00 C ATOM 412 CE1 HIS A 95 5.070 -1.675 4.572 1.00 0.00 C ATOM 413 NE2 HIS A 95 4.179 -0.916 3.958 1.00 0.00 N ATOM 0 H HIS A 95 2.961 0.969 9.601 1.00 0.00 H new ATOM 0 HA HIS A 95 5.398 0.157 8.415 1.00 0.00 H new ATOM 0 HB2 HIS A 95 3.351 -1.097 8.102 1.00 0.00 H new ATOM 0 HB3 HIS A 95 2.525 0.298 7.437 1.00 0.00 H new ATOM 0 HD2 HIS A 95 2.639 0.453 4.711 1.00 0.00 H new ATOM 0 HE1 HIS A 95 5.791 -2.319 4.090 1.00 0.00 H new ATOM 0 HE2 HIS A 95 4.058 -0.842 2.948 1.00 0.00 H new ATOM 421 N GLU A 96 4.202 3.018 7.465 1.00 0.00 N ATOM 422 CA GLU A 96 4.459 4.199 6.649 1.00 0.00 C ATOM 423 C GLU A 96 5.844 4.769 6.937 1.00 0.00 C ATOM 424 O GLU A 96 6.340 5.624 6.203 1.00 0.00 O ATOM 425 CB GLU A 96 3.393 5.266 6.907 1.00 0.00 C ATOM 426 CG GLU A 96 2.014 4.885 6.395 1.00 0.00 C ATOM 427 CD GLU A 96 1.069 6.069 6.325 1.00 0.00 C ATOM 428 OE1 GLU A 96 1.422 7.072 5.669 1.00 0.00 O ATOM 429 OE2 GLU A 96 -0.023 5.993 6.927 1.00 0.00 O ATOM 0 H GLU A 96 3.490 3.148 8.184 1.00 0.00 H new ATOM 0 HA GLU A 96 4.419 3.901 5.601 1.00 0.00 H new ATOM 0 HB2 GLU A 96 3.334 5.457 7.979 1.00 0.00 H new ATOM 0 HB3 GLU A 96 3.702 6.198 6.434 1.00 0.00 H new ATOM 0 HG2 GLU A 96 2.109 4.441 5.404 1.00 0.00 H new ATOM 0 HG3 GLU A 96 1.587 4.122 7.046 1.00 0.00 H new ATOM 436 N ARG A 97 6.464 4.289 8.010 1.00 0.00 N ATOM 437 CA ARG A 97 7.791 4.752 8.397 1.00 0.00 C ATOM 438 C ARG A 97 8.761 4.666 7.222 1.00 0.00 C ATOM 439 O ARG A 97 9.351 5.668 6.817 1.00 0.00 O ATOM 440 CB ARG A 97 8.321 3.925 9.570 1.00 0.00 C ATOM 441 CG ARG A 97 7.771 4.359 10.919 1.00 0.00 C ATOM 442 CD ARG A 97 8.178 3.395 12.022 1.00 0.00 C ATOM 443 NE ARG A 97 9.607 3.470 12.315 1.00 0.00 N ATOM 444 CZ ARG A 97 10.191 2.799 13.301 1.00 0.00 C ATOM 445 NH1 ARG A 97 9.473 2.008 14.086 1.00 0.00 N ATOM 446 NH2 ARG A 97 11.497 2.919 13.504 1.00 0.00 N ATOM 0 H ARG A 97 6.068 3.579 8.627 1.00 0.00 H new ATOM 0 HA ARG A 97 7.709 5.795 8.703 1.00 0.00 H new ATOM 0 HB2 ARG A 97 8.072 2.877 9.406 1.00 0.00 H new ATOM 0 HB3 ARG A 97 9.409 3.995 9.591 1.00 0.00 H new ATOM 0 HG2 ARG A 97 8.133 5.359 11.156 1.00 0.00 H new ATOM 0 HG3 ARG A 97 6.684 4.418 10.868 1.00 0.00 H new ATOM 0 HD2 ARG A 97 7.611 3.618 12.926 1.00 0.00 H new ATOM 0 HD3 ARG A 97 7.921 2.378 11.727 1.00 0.00 H new ATOM 0 HE ARG A 97 10.188 4.071 11.730 1.00 0.00 H new ATOM 0 HH11 ARG A 97 8.469 1.913 13.934 1.00 0.00 H new ATOM 0 HH12 ARG A 97 9.925 1.494 14.842 1.00 0.00 H new ATOM 0 HH21 ARG A 97 12.053 3.527 12.902 1.00 0.00 H new ATOM 0 HH22 ARG A 97 11.945 2.403 14.262 1.00 0.00 H new ATOM 460 N ILE A 98 8.920 3.464 6.679 1.00 0.00 N ATOM 461 CA ILE A 98 9.816 3.248 5.550 1.00 0.00 C ATOM 462 C ILE A 98 9.428 4.125 4.364 1.00 0.00 C ATOM 463 O ILE A 98 10.267 4.466 3.529 1.00 0.00 O ATOM 464 CB ILE A 98 9.817 1.774 5.105 1.00 0.00 C ATOM 465 CG1 ILE A 98 8.461 1.400 4.503 1.00 0.00 C ATOM 466 CG2 ILE A 98 10.150 0.866 6.280 1.00 0.00 C ATOM 467 CD1 ILE A 98 8.383 -0.037 4.037 1.00 0.00 C ATOM 0 H ILE A 98 8.440 2.624 7.003 1.00 0.00 H new ATOM 0 HA ILE A 98 10.817 3.518 5.887 1.00 0.00 H new ATOM 0 HB ILE A 98 10.582 1.641 4.340 1.00 0.00 H new ATOM 0 HG12 ILE A 98 7.682 1.576 5.245 1.00 0.00 H new ATOM 0 HG13 ILE A 98 8.253 2.059 3.660 1.00 0.00 H new ATOM 0 HG21 ILE A 98 10.147 -0.173 5.949 1.00 0.00 H new ATOM 0 HG22 ILE A 98 11.136 1.120 6.668 1.00 0.00 H new ATOM 0 HG23 ILE A 98 9.406 0.999 7.065 1.00 0.00 H new ATOM 0 HD11 ILE A 98 7.394 -0.232 3.622 1.00 0.00 H new ATOM 0 HD12 ILE A 98 9.139 -0.213 3.272 1.00 0.00 H new ATOM 0 HD13 ILE A 98 8.560 -0.703 4.881 1.00 0.00 H new ATOM 479 N HIS A 99 8.152 4.490 4.298 1.00 0.00 N ATOM 480 CA HIS A 99 7.652 5.330 3.215 1.00 0.00 C ATOM 481 C HIS A 99 7.794 6.808 3.565 1.00 0.00 C ATOM 482 O HIS A 99 6.840 7.446 4.012 1.00 0.00 O ATOM 483 CB HIS A 99 6.188 5.002 2.920 1.00 0.00 C ATOM 484 CG HIS A 99 5.969 3.589 2.476 1.00 0.00 C ATOM 485 ND1 HIS A 99 6.865 2.901 1.684 1.00 0.00 N ATOM 486 CD2 HIS A 99 4.949 2.732 2.719 1.00 0.00 C ATOM 487 CE1 HIS A 99 6.404 1.684 1.458 1.00 0.00 C ATOM 488 NE2 HIS A 99 5.244 1.556 2.075 1.00 0.00 N ATOM 0 H HIS A 99 7.445 4.218 4.981 1.00 0.00 H new ATOM 0 HA HIS A 99 8.248 5.126 2.325 1.00 0.00 H new ATOM 0 HB2 HIS A 99 5.595 5.189 3.815 1.00 0.00 H new ATOM 0 HB3 HIS A 99 5.821 5.678 2.148 1.00 0.00 H new ATOM 0 HD1 HIS A 99 7.745 3.274 1.329 1.00 0.00 H new ATOM 0 HD2 HIS A 99 4.068 2.936 3.309 1.00 0.00 H new ATOM 0 HE1 HIS A 99 6.893 0.923 0.868 1.00 0.00 H new