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= 0.419 USER MOD Set 1.2: A 82 CYS SG : rot -56:sc= 1.11 USER MOD Set 1.3: A 95 HIS : no HD1:sc= 0.484 K(o=2,f=-3.1!) USER MOD Set 1.4: A 99 HIS : no HD1:sc=-0.00985 K(o=2,f=0.62) USER MOD Single : A 77 TYR OH : rot 180:sc= -0.336 USER MOD Single : A 80 GLN : amide:sc= -0.0797 X(o=-0.08,f=-0.08) USER MOD Single : A 84 LYS NZ :NH3+ -164:sc= -0.0792 (180deg=-0.431) USER MOD Single : A 85 SER OG : rot 180:sc= -0.7 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 USER MOD Single : A 93 THR OG1 : rot 70:sc= 0.0855 USER MOD ----------------------------------------------------------------- ATOM 107 N VAL A 76 -10.391 -2.250 4.409 1.00 0.00 N ATOM 108 CA VAL A 76 -9.156 -2.760 4.991 1.00 0.00 C ATOM 109 C VAL A 76 -8.007 -1.778 4.791 1.00 0.00 C ATOM 110 O VAL A 76 -7.820 -1.240 3.699 1.00 0.00 O ATOM 111 CB VAL A 76 -8.767 -4.119 4.380 1.00 0.00 C ATOM 112 CG1 VAL A 76 -9.803 -5.177 4.727 1.00 0.00 C ATOM 113 CG2 VAL A 76 -8.601 -3.997 2.873 1.00 0.00 C ATOM 0 HA VAL A 76 -9.339 -2.888 6.058 1.00 0.00 H new ATOM 0 HB VAL A 76 -7.812 -4.428 4.804 1.00 0.00 H new ATOM 0 HG11 VAL A 76 -9.511 -6.130 4.287 1.00 0.00 H new ATOM 0 HG12 VAL A 76 -9.867 -5.282 5.810 1.00 0.00 H new ATOM 0 HG13 VAL A 76 -10.774 -4.878 4.333 1.00 0.00 H new ATOM 0 HG21 VAL A 76 -8.326 -4.967 2.458 1.00 0.00 H new ATOM 0 HG22 VAL A 76 -9.540 -3.665 2.429 1.00 0.00 H new ATOM 0 HG23 VAL A 76 -7.818 -3.272 2.651 1.00 0.00 H new ATOM 123 N TYR A 77 -7.240 -1.549 5.851 1.00 0.00 N ATOM 124 CA TYR A 77 -6.110 -0.629 5.793 1.00 0.00 C ATOM 125 C TYR A 77 -4.986 -1.202 4.935 1.00 0.00 C ATOM 126 O TYR A 77 -4.098 -1.891 5.436 1.00 0.00 O ATOM 127 CB TYR A 77 -5.592 -0.335 7.201 1.00 0.00 C ATOM 128 CG TYR A 77 -6.264 0.849 7.858 1.00 0.00 C ATOM 129 CD1 TYR A 77 -7.642 1.019 7.787 1.00 0.00 C ATOM 130 CD2 TYR A 77 -5.523 1.800 8.549 1.00 0.00 C ATOM 131 CE1 TYR A 77 -8.260 2.100 8.385 1.00 0.00 C ATOM 132 CE2 TYR A 77 -6.133 2.883 9.151 1.00 0.00 C ATOM 133 CZ TYR A 77 -7.502 3.028 9.066 1.00 0.00 C ATOM 134 OH TYR A 77 -8.113 4.107 9.664 1.00 0.00 O ATOM 0 H TYR A 77 -7.380 -1.988 6.761 1.00 0.00 H new ATOM 0 HA TYR A 77 -6.453 0.300 5.338 1.00 0.00 H new ATOM 0 HB2 TYR A 77 -5.738 -1.217 7.824 1.00 0.00 H new ATOM 0 HB3 TYR A 77 -4.518 -0.153 7.153 1.00 0.00 H new ATOM 0 HD1 TYR A 77 -8.240 0.293 7.255 1.00 0.00 H new ATOM 0 HD2 TYR A 77 -4.451 1.690 8.617 1.00 0.00 H new ATOM 0 HE1 TYR A 77 -9.332 2.217 8.319 1.00 0.00 H new ATOM 0 HE2 TYR A 77 -5.542 3.612 9.685 1.00 0.00 H new ATOM 0 HH TYR A 77 -7.437 4.664 10.103 1.00 0.00 H new ATOM 144 N GLU A 78 -5.032 -0.910 3.639 1.00 0.00 N ATOM 145 CA GLU A 78 -4.018 -1.395 2.710 1.00 0.00 C ATOM 146 C GLU A 78 -3.083 -0.266 2.285 1.00 0.00 C ATOM 147 O GLU A 78 -3.525 0.852 2.015 1.00 0.00 O ATOM 148 CB GLU A 78 -4.678 -2.016 1.478 1.00 0.00 C ATOM 149 CG GLU A 78 -3.799 -3.027 0.760 1.00 0.00 C ATOM 150 CD GLU A 78 -4.119 -3.133 -0.718 1.00 0.00 C ATOM 151 OE1 GLU A 78 -5.225 -2.713 -1.118 1.00 0.00 O ATOM 152 OE2 GLU A 78 -3.263 -3.636 -1.475 1.00 0.00 O ATOM 0 H GLU A 78 -5.760 -0.340 3.209 1.00 0.00 H new ATOM 0 HA GLU A 78 -3.430 -2.157 3.221 1.00 0.00 H new ATOM 0 HB2 GLU A 78 -5.605 -2.503 1.780 1.00 0.00 H new ATOM 0 HB3 GLU A 78 -4.947 -1.222 0.781 1.00 0.00 H new ATOM 0 HG2 GLU A 78 -2.753 -2.745 0.882 1.00 0.00 H new ATOM 0 HG3 GLU A 78 -3.922 -4.005 1.225 1.00 0.00 H new ATOM 159 N CYS A 79 -1.790 -0.565 2.230 1.00 0.00 N ATOM 160 CA CYS A 79 -0.792 0.423 1.839 1.00 0.00 C ATOM 161 C CYS A 79 -0.989 0.851 0.388 1.00 0.00 C ATOM 162 O CYS A 79 -1.105 0.013 -0.506 1.00 0.00 O ATOM 163 CB CYS A 79 0.617 -0.142 2.029 1.00 0.00 C ATOM 164 SG CYS A 79 1.935 1.116 1.983 1.00 0.00 S ATOM 0 H CYS A 79 -1.408 -1.485 2.452 1.00 0.00 H new ATOM 0 HA CYS A 79 -0.914 1.298 2.477 1.00 0.00 H new ATOM 0 HB2 CYS A 79 0.662 -0.665 2.984 1.00 0.00 H new ATOM 0 HB3 CYS A 79 0.808 -0.882 1.252 1.00 0.00 H new ATOM 0 HG CYS A 79 2.001 1.718 3.133 1.00 0.00 H new ATOM 169 N GLN A 80 -1.025 2.161 0.162 1.00 0.00 N ATOM 170 CA GLN A 80 -1.209 2.700 -1.180 1.00 0.00 C ATOM 171 C GLN A 80 0.119 3.170 -1.764 1.00 0.00 C ATOM 172 O GLN A 80 0.160 4.101 -2.567 1.00 0.00 O ATOM 173 CB GLN A 80 -2.207 3.858 -1.155 1.00 0.00 C ATOM 174 CG GLN A 80 -3.652 3.413 -0.996 1.00 0.00 C ATOM 175 CD GLN A 80 -4.184 2.707 -2.228 1.00 0.00 C ATOM 176 OE1 GLN A 80 -4.378 1.491 -2.225 1.00 0.00 O ATOM 177 NE2 GLN A 80 -4.423 3.467 -3.290 1.00 0.00 N ATOM 0 H GLN A 80 -0.929 2.868 0.891 1.00 0.00 H new ATOM 0 HA GLN A 80 -1.602 1.905 -1.813 1.00 0.00 H new ATOM 0 HB2 GLN A 80 -1.950 4.530 -0.336 1.00 0.00 H new ATOM 0 HB3 GLN A 80 -2.111 4.429 -2.078 1.00 0.00 H new ATOM 0 HG2 GLN A 80 -3.730 2.746 -0.137 1.00 0.00 H new ATOM 0 HG3 GLN A 80 -4.274 4.282 -0.783 1.00 0.00 H new ATOM 0 HE21 GLN A 80 -4.248 4.471 -3.248 1.00 0.00 H new ATOM 0 HE22 GLN A 80 -4.782 3.047 -4.147 1.00 0.00 H new ATOM 186 N GLU A 81 1.204 2.519 -1.355 1.00 0.00 N ATOM 187 CA GLU A 81 2.534 2.872 -1.837 1.00 0.00 C ATOM 188 C GLU A 81 3.272 1.639 -2.351 1.00 0.00 C ATOM 189 O GLU A 81 3.878 1.665 -3.422 1.00 0.00 O ATOM 190 CB GLU A 81 3.344 3.538 -0.724 1.00 0.00 C ATOM 191 CG GLU A 81 3.069 5.025 -0.576 1.00 0.00 C ATOM 192 CD GLU A 81 3.529 5.826 -1.778 1.00 0.00 C ATOM 193 OE1 GLU A 81 4.619 5.527 -2.309 1.00 0.00 O ATOM 194 OE2 GLU A 81 2.797 6.751 -2.189 1.00 0.00 O ATOM 0 H GLU A 81 1.188 1.745 -0.691 1.00 0.00 H new ATOM 0 HA GLU A 81 2.418 3.575 -2.662 1.00 0.00 H new ATOM 0 HB2 GLU A 81 3.124 3.041 0.221 1.00 0.00 H new ATOM 0 HB3 GLU A 81 4.406 3.392 -0.922 1.00 0.00 H new ATOM 0 HG2 GLU A 81 2.000 5.180 -0.428 1.00 0.00 H new ATOM 0 HG3 GLU A 81 3.571 5.396 0.317 1.00 0.00 H new ATOM 201 N CYS A 82 3.216 0.559 -1.578 1.00 0.00 N ATOM 202 CA CYS A 82 3.879 -0.684 -1.952 1.00 0.00 C ATOM 203 C CYS A 82 2.860 -1.800 -2.169 1.00 0.00 C ATOM 204 O CYS A 82 3.104 -2.739 -2.925 1.00 0.00 O ATOM 205 CB CYS A 82 4.882 -1.097 -0.873 1.00 0.00 C ATOM 206 SG CYS A 82 4.116 -1.593 0.703 1.00 0.00 S ATOM 0 H CYS A 82 2.718 0.520 -0.689 1.00 0.00 H new ATOM 0 HA CYS A 82 4.412 -0.515 -2.888 1.00 0.00 H new ATOM 0 HB2 CYS A 82 5.483 -1.925 -1.249 1.00 0.00 H new ATOM 0 HB3 CYS A 82 5.563 -0.266 -0.688 1.00 0.00 H new ATOM 0 HG CYS A 82 3.356 -0.632 1.138 1.00 0.00 H new ATOM 211 N GLY A 83 1.718 -1.689 -1.498 1.00 0.00 N ATOM 212 CA GLY A 83 0.679 -2.694 -1.630 1.00 0.00 C ATOM 213 C GLY A 83 0.780 -3.774 -0.571 1.00 0.00 C ATOM 214 O GLY A 83 1.336 -4.845 -0.815 1.00 0.00 O ATOM 0 H GLY A 83 1.493 -0.921 -0.865 1.00 0.00 H new ATOM 0 HA2 GLY A 83 -0.297 -2.214 -1.563 1.00 0.00 H new ATOM 0 HA3 GLY A 83 0.743 -3.151 -2.618 1.00 0.00 H new ATOM 218 N LYS A 84 0.241 -3.494 0.611 1.00 0.00 N ATOM 219 CA LYS A 84 0.272 -4.448 1.713 1.00 0.00 C ATOM 220 C LYS A 84 -0.901 -4.223 2.661 1.00 0.00 C ATOM 221 O LYS A 84 -1.037 -3.152 3.252 1.00 0.00 O ATOM 222 CB LYS A 84 1.591 -4.331 2.479 1.00 0.00 C ATOM 223 CG LYS A 84 2.777 -4.934 1.746 1.00 0.00 C ATOM 224 CD LYS A 84 3.995 -5.040 2.648 1.00 0.00 C ATOM 225 CE LYS A 84 5.173 -5.672 1.921 1.00 0.00 C ATOM 226 NZ LYS A 84 4.825 -7.004 1.355 1.00 0.00 N ATOM 0 H LYS A 84 -0.223 -2.613 0.830 1.00 0.00 H new ATOM 0 HA LYS A 84 0.190 -5.451 1.294 1.00 0.00 H new ATOM 0 HB2 LYS A 84 1.794 -3.279 2.677 1.00 0.00 H new ATOM 0 HB3 LYS A 84 1.484 -4.822 3.446 1.00 0.00 H new ATOM 0 HG2 LYS A 84 2.511 -5.924 1.374 1.00 0.00 H new ATOM 0 HG3 LYS A 84 3.019 -4.322 0.877 1.00 0.00 H new ATOM 0 HD2 LYS A 84 4.274 -4.048 3.002 1.00 0.00 H new ATOM 0 HD3 LYS A 84 3.747 -5.634 3.527 1.00 0.00 H new ATOM 0 HE2 LYS A 84 5.502 -5.011 1.119 1.00 0.00 H new ATOM 0 HE3 LYS A 84 6.011 -5.778 2.610 1.00 0.00 H new ATOM 0 HZ1 LYS A 84 5.697 -7.516 1.112 1.00 0.00 H new ATOM 0 HZ2 LYS A 84 4.287 -7.550 2.058 1.00 0.00 H new ATOM 0 HZ3 LYS A 84 4.248 -6.877 0.499 1.00 0.00 H new ATOM 240 N SER A 85 -1.746 -5.240 2.803 1.00 0.00 N ATOM 241 CA SER A 85 -2.909 -5.152 3.678 1.00 0.00 C ATOM 242 C SER A 85 -2.532 -5.487 5.118 1.00 0.00 C ATOM 243 O SER A 85 -1.684 -6.344 5.366 1.00 0.00 O ATOM 244 CB SER A 85 -4.010 -6.096 3.194 1.00 0.00 C ATOM 245 OG SER A 85 -3.987 -6.227 1.783 1.00 0.00 O ATOM 0 H SER A 85 -1.646 -6.134 2.323 1.00 0.00 H new ATOM 0 HA SER A 85 -3.280 -4.127 3.647 1.00 0.00 H new ATOM 0 HB2 SER A 85 -3.882 -7.075 3.655 1.00 0.00 H new ATOM 0 HB3 SER A 85 -4.982 -5.719 3.511 1.00 0.00 H new ATOM 0 HG SER A 85 -4.700 -6.837 1.499 1.00 0.00 H new ATOM 251 N PHE A 86 -3.168 -4.804 6.064 1.00 0.00 N ATOM 252 CA PHE A 86 -2.900 -5.027 7.479 1.00 0.00 C ATOM 253 C PHE A 86 -4.195 -5.284 8.244 1.00 0.00 C ATOM 254 O PHE A 86 -5.250 -4.756 7.895 1.00 0.00 O ATOM 255 CB PHE A 86 -2.171 -3.822 8.078 1.00 0.00 C ATOM 256 CG PHE A 86 -0.824 -3.570 7.463 1.00 0.00 C ATOM 257 CD1 PHE A 86 -0.709 -2.841 6.291 1.00 0.00 C ATOM 258 CD2 PHE A 86 0.327 -4.061 8.058 1.00 0.00 C ATOM 259 CE1 PHE A 86 0.529 -2.608 5.723 1.00 0.00 C ATOM 260 CE2 PHE A 86 1.568 -3.831 7.495 1.00 0.00 C ATOM 261 CZ PHE A 86 1.669 -3.102 6.326 1.00 0.00 C ATOM 0 H PHE A 86 -3.873 -4.091 5.876 1.00 0.00 H new ATOM 0 HA PHE A 86 -2.265 -5.908 7.568 1.00 0.00 H new ATOM 0 HB2 PHE A 86 -2.790 -2.934 7.953 1.00 0.00 H new ATOM 0 HB3 PHE A 86 -2.049 -3.977 9.150 1.00 0.00 H new ATOM 0 HD1 PHE A 86 -1.597 -2.450 5.816 1.00 0.00 H new ATOM 0 HD2 PHE A 86 0.253 -4.630 8.973 1.00 0.00 H new ATOM 0 HE1 PHE A 86 0.605 -2.040 4.808 1.00 0.00 H new ATOM 0 HE2 PHE A 86 2.457 -4.221 7.968 1.00 0.00 H new ATOM 0 HZ PHE A 86 2.637 -2.919 5.885 1.00 0.00 H new ATOM 271 N ARG A 87 -4.106 -6.101 9.289 1.00 0.00 N ATOM 272 CA ARG A 87 -5.269 -6.430 10.103 1.00 0.00 C ATOM 273 C ARG A 87 -5.712 -5.228 10.931 1.00 0.00 C ATOM 274 O ARG A 87 -6.867 -4.808 10.864 1.00 0.00 O ATOM 275 CB ARG A 87 -4.956 -7.610 11.025 1.00 0.00 C ATOM 276 CG ARG A 87 -6.148 -8.074 11.847 1.00 0.00 C ATOM 277 CD ARG A 87 -5.864 -9.396 12.542 1.00 0.00 C ATOM 278 NE ARG A 87 -5.020 -9.225 13.721 1.00 0.00 N ATOM 279 CZ ARG A 87 -5.459 -8.730 14.873 1.00 0.00 C ATOM 280 NH1 ARG A 87 -6.725 -8.360 15.000 1.00 0.00 N ATOM 281 NH2 ARG A 87 -4.629 -8.606 15.902 1.00 0.00 N ATOM 0 H ARG A 87 -3.240 -6.547 9.591 1.00 0.00 H new ATOM 0 HA ARG A 87 -6.083 -6.707 9.433 1.00 0.00 H new ATOM 0 HB2 ARG A 87 -4.593 -8.444 10.424 1.00 0.00 H new ATOM 0 HB3 ARG A 87 -4.148 -7.328 11.700 1.00 0.00 H new ATOM 0 HG2 ARG A 87 -6.396 -7.317 12.591 1.00 0.00 H new ATOM 0 HG3 ARG A 87 -7.018 -8.182 11.200 1.00 0.00 H new ATOM 0 HD2 ARG A 87 -6.805 -9.861 12.835 1.00 0.00 H new ATOM 0 HD3 ARG A 87 -5.377 -10.076 11.843 1.00 0.00 H new ATOM 0 HE ARG A 87 -4.040 -9.501 13.657 1.00 0.00 H new ATOM 0 HH11 ARG A 87 -7.366 -8.455 14.212 1.00 0.00 H new ATOM 0 HH12 ARG A 87 -7.059 -7.980 15.886 1.00 0.00 H new ATOM 0 HH21 ARG A 87 -3.654 -8.891 15.808 1.00 0.00 H new ATOM 0 HH22 ARG A 87 -4.966 -8.226 16.786 1.00 0.00 H new ATOM 295 N GLN A 88 -4.786 -4.679 11.711 1.00 0.00 N ATOM 296 CA GLN A 88 -5.082 -3.526 12.552 1.00 0.00 C ATOM 297 C GLN A 88 -4.769 -2.224 11.822 1.00 0.00 C ATOM 298 O GLN A 88 -4.070 -2.221 10.808 1.00 0.00 O ATOM 299 CB GLN A 88 -4.282 -3.599 13.854 1.00 0.00 C ATOM 300 CG GLN A 88 -4.626 -4.806 14.712 1.00 0.00 C ATOM 301 CD GLN A 88 -5.771 -4.535 15.668 1.00 0.00 C ATOM 302 OE1 GLN A 88 -6.939 -4.719 15.323 1.00 0.00 O ATOM 303 NE2 GLN A 88 -5.443 -4.095 16.877 1.00 0.00 N ATOM 0 H GLN A 88 -3.825 -5.014 11.778 1.00 0.00 H new ATOM 0 HA GLN A 88 -6.146 -3.543 12.786 1.00 0.00 H new ATOM 0 HB2 GLN A 88 -3.218 -3.624 13.616 1.00 0.00 H new ATOM 0 HB3 GLN A 88 -4.459 -2.691 14.431 1.00 0.00 H new ATOM 0 HG2 GLN A 88 -4.888 -5.644 14.066 1.00 0.00 H new ATOM 0 HG3 GLN A 88 -3.746 -5.105 15.281 1.00 0.00 H new ATOM 0 HE21 GLN A 88 -4.462 -3.957 17.121 1.00 0.00 H new ATOM 0 HE22 GLN A 88 -6.172 -3.895 17.562 1.00 0.00 H new ATOM 312 N LYS A 89 -5.291 -1.119 12.343 1.00 0.00 N ATOM 313 CA LYS A 89 -5.067 0.191 11.741 1.00 0.00 C ATOM 314 C LYS A 89 -3.674 0.713 12.078 1.00 0.00 C ATOM 315 O LYS A 89 -2.986 1.268 11.223 1.00 0.00 O ATOM 316 CB LYS A 89 -6.126 1.184 12.225 1.00 0.00 C ATOM 317 CG LYS A 89 -7.551 0.741 11.940 1.00 0.00 C ATOM 318 CD LYS A 89 -8.550 1.483 12.811 1.00 0.00 C ATOM 319 CE LYS A 89 -8.756 2.912 12.332 1.00 0.00 C ATOM 320 NZ LYS A 89 -9.204 3.808 13.433 1.00 0.00 N ATOM 0 H LYS A 89 -5.872 -1.104 13.181 1.00 0.00 H new ATOM 0 HA LYS A 89 -5.144 0.085 10.659 1.00 0.00 H new ATOM 0 HB2 LYS A 89 -6.009 1.333 13.298 1.00 0.00 H new ATOM 0 HB3 LYS A 89 -5.952 2.149 11.748 1.00 0.00 H new ATOM 0 HG2 LYS A 89 -7.784 0.914 10.889 1.00 0.00 H new ATOM 0 HG3 LYS A 89 -7.641 -0.331 12.114 1.00 0.00 H new ATOM 0 HD2 LYS A 89 -9.503 0.955 12.803 1.00 0.00 H new ATOM 0 HD3 LYS A 89 -8.199 1.491 13.843 1.00 0.00 H new ATOM 0 HE2 LYS A 89 -7.825 3.292 11.911 1.00 0.00 H new ATOM 0 HE3 LYS A 89 -9.495 2.923 11.531 1.00 0.00 H new ATOM 0 HZ1 LYS A 89 -9.333 4.772 13.065 1.00 0.00 H new ATOM 0 HZ2 LYS A 89 -10.106 3.461 13.818 1.00 0.00 H new ATOM 0 HZ3 LYS A 89 -8.487 3.818 14.186 1.00 0.00 H new ATOM 334 N GLY A 90 -3.264 0.529 13.329 1.00 0.00 N ATOM 335 CA GLY A 90 -1.954 0.986 13.755 1.00 0.00 C ATOM 336 C GLY A 90 -0.831 0.344 12.965 1.00 0.00 C ATOM 337 O GLY A 90 0.220 0.952 12.762 1.00 0.00 O ATOM 0 H GLY A 90 -3.815 0.072 14.055 1.00 0.00 H new ATOM 0 HA2 GLY A 90 -1.897 2.069 13.646 1.00 0.00 H new ATOM 0 HA3 GLY A 90 -1.822 0.764 14.814 1.00 0.00 H new ATOM 341 N SER A 91 -1.052 -0.888 12.518 1.00 0.00 N ATOM 342 CA SER A 91 -0.048 -1.615 11.750 1.00 0.00 C ATOM 343 C SER A 91 0.375 -0.819 10.519 1.00 0.00 C ATOM 344 O SER A 91 1.564 -0.601 10.284 1.00 0.00 O ATOM 345 CB SER A 91 -0.589 -2.982 11.327 1.00 0.00 C ATOM 346 OG SER A 91 -0.889 -3.783 12.457 1.00 0.00 O ATOM 0 H SER A 91 -1.918 -1.404 12.675 1.00 0.00 H new ATOM 0 HA SER A 91 0.826 -1.760 12.386 1.00 0.00 H new ATOM 0 HB2 SER A 91 -1.486 -2.850 10.722 1.00 0.00 H new ATOM 0 HB3 SER A 91 0.145 -3.490 10.702 1.00 0.00 H new ATOM 0 HG SER A 91 -1.235 -4.651 12.160 1.00 0.00 H new ATOM 352 N LEU A 92 -0.607 -0.388 9.736 1.00 0.00 N ATOM 353 CA LEU A 92 -0.339 0.384 8.527 1.00 0.00 C ATOM 354 C LEU A 92 0.308 1.723 8.869 1.00 0.00 C ATOM 355 O LEU A 92 1.205 2.189 8.165 1.00 0.00 O ATOM 356 CB LEU A 92 -1.635 0.615 7.748 1.00 0.00 C ATOM 357 CG LEU A 92 -1.524 1.510 6.512 1.00 0.00 C ATOM 358 CD1 LEU A 92 -0.489 0.957 5.545 1.00 0.00 C ATOM 359 CD2 LEU A 92 -2.877 1.644 5.829 1.00 0.00 C ATOM 0 H LEU A 92 -1.596 -0.560 9.916 1.00 0.00 H new ATOM 0 HA LEU A 92 0.353 -0.186 7.907 1.00 0.00 H new ATOM 0 HB2 LEU A 92 -2.026 -0.354 7.437 1.00 0.00 H new ATOM 0 HB3 LEU A 92 -2.369 1.053 8.424 1.00 0.00 H new ATOM 0 HG LEU A 92 -1.200 2.501 6.831 1.00 0.00 H new ATOM 0 HD11 LEU A 92 -0.423 1.606 4.672 1.00 0.00 H new ATOM 0 HD12 LEU A 92 0.482 0.912 6.038 1.00 0.00 H new ATOM 0 HD13 LEU A 92 -0.783 -0.045 5.231 1.00 0.00 H new ATOM 0 HD21 LEU A 92 -2.780 2.284 4.952 1.00 0.00 H new ATOM 0 HD22 LEU A 92 -3.229 0.659 5.523 1.00 0.00 H new ATOM 0 HD23 LEU A 92 -3.593 2.085 6.523 1.00 0.00 H new ATOM 371 N THR A 93 -0.150 2.336 9.956 1.00 0.00 N ATOM 372 CA THR A 93 0.384 3.620 10.391 1.00 0.00 C ATOM 373 C THR A 93 1.892 3.545 10.602 1.00 0.00 C ATOM 374 O THR A 93 2.639 4.398 10.122 1.00 0.00 O ATOM 375 CB THR A 93 -0.283 4.092 11.698 1.00 0.00 C ATOM 376 OG1 THR A 93 -1.698 4.208 11.511 1.00 0.00 O ATOM 377 CG2 THR A 93 0.287 5.430 12.144 1.00 0.00 C ATOM 0 H THR A 93 -0.890 1.963 10.551 1.00 0.00 H new ATOM 0 HA THR A 93 0.166 4.338 9.600 1.00 0.00 H new ATOM 0 HB THR A 93 -0.079 3.353 12.472 1.00 0.00 H new ATOM 0 HG1 THR A 93 -2.090 3.314 11.422 1.00 0.00 H new ATOM 0 HG21 THR A 93 -0.199 5.743 13.068 1.00 0.00 H new ATOM 0 HG22 THR A 93 1.359 5.330 12.313 1.00 0.00 H new ATOM 0 HG23 THR A 93 0.110 6.177 11.370 1.00 0.00 H new ATOM 385 N LEU A 94 2.334 2.520 11.322 1.00 0.00 N ATOM 386 CA LEU A 94 3.754 2.333 11.595 1.00 0.00 C ATOM 387 C LEU A 94 4.499 1.903 10.336 1.00 0.00 C ATOM 388 O LEU A 94 5.677 2.218 10.160 1.00 0.00 O ATOM 389 CB LEU A 94 3.949 1.290 12.698 1.00 0.00 C ATOM 390 CG LEU A 94 3.971 1.824 14.130 1.00 0.00 C ATOM 391 CD1 LEU A 94 4.092 0.680 15.125 1.00 0.00 C ATOM 392 CD2 LEU A 94 5.112 2.815 14.313 1.00 0.00 C ATOM 0 H LEU A 94 1.729 1.806 11.727 1.00 0.00 H new ATOM 0 HA LEU A 94 4.163 3.287 11.929 1.00 0.00 H new ATOM 0 HB2 LEU A 94 3.150 0.553 12.619 1.00 0.00 H new ATOM 0 HB3 LEU A 94 4.886 0.765 12.513 1.00 0.00 H new ATOM 0 HG LEU A 94 3.031 2.344 14.317 1.00 0.00 H new ATOM 0 HD11 LEU A 94 4.106 1.080 16.139 1.00 0.00 H new ATOM 0 HD12 LEU A 94 3.241 0.008 15.012 1.00 0.00 H new ATOM 0 HD13 LEU A 94 5.015 0.132 14.938 1.00 0.00 H new ATOM 0 HD21 LEU A 94 5.112 3.185 15.338 1.00 0.00 H new ATOM 0 HD22 LEU A 94 6.061 2.320 14.106 1.00 0.00 H new ATOM 0 HD23 LEU A 94 4.981 3.651 13.626 1.00 0.00 H new ATOM 404 N HIS A 95 3.805 1.183 9.460 1.00 0.00 N ATOM 405 CA HIS A 95 4.400 0.713 8.214 1.00 0.00 C ATOM 406 C HIS A 95 4.780 1.886 7.316 1.00 0.00 C ATOM 407 O HIS A 95 5.663 1.769 6.467 1.00 0.00 O ATOM 408 CB HIS A 95 3.431 -0.214 7.480 1.00 0.00 C ATOM 409 CG HIS A 95 3.895 -0.602 6.110 1.00 0.00 C ATOM 410 ND1 HIS A 95 4.930 -1.486 5.888 1.00 0.00 N ATOM 411 CD2 HIS A 95 3.458 -0.222 4.886 1.00 0.00 C ATOM 412 CE1 HIS A 95 5.111 -1.631 4.587 1.00 0.00 C ATOM 413 NE2 HIS A 95 4.230 -0.875 3.957 1.00 0.00 N ATOM 0 H HIS A 95 2.830 0.912 9.590 1.00 0.00 H new ATOM 0 HA HIS A 95 5.306 0.159 8.459 1.00 0.00 H new ATOM 0 HB2 HIS A 95 3.284 -1.116 8.074 1.00 0.00 H new ATOM 0 HB3 HIS A 95 2.461 0.277 7.401 1.00 0.00 H new ATOM 0 HD2 HIS A 95 2.652 0.467 4.679 1.00 0.00 H new ATOM 0 HE1 HIS A 95 5.853 -2.261 4.119 1.00 0.00 H new ATOM 0 HE2 HIS A 95 4.138 -0.790 2.945 1.00 0.00 H new ATOM 421 N GLU A 96 4.106 3.016 7.510 1.00 0.00 N ATOM 422 CA GLU A 96 4.373 4.209 6.715 1.00 0.00 C ATOM 423 C GLU A 96 5.743 4.791 7.051 1.00 0.00 C ATOM 424 O GLU A 96 6.250 5.661 6.343 1.00 0.00 O ATOM 425 CB GLU A 96 3.287 5.261 6.954 1.00 0.00 C ATOM 426 CG GLU A 96 1.952 4.913 6.316 1.00 0.00 C ATOM 427 CD GLU A 96 1.040 6.116 6.181 1.00 0.00 C ATOM 428 OE1 GLU A 96 1.534 7.197 5.797 1.00 0.00 O ATOM 429 OE2 GLU A 96 -0.170 5.977 6.460 1.00 0.00 O ATOM 0 H GLU A 96 3.372 3.130 8.210 1.00 0.00 H new ATOM 0 HA GLU A 96 4.367 3.923 5.663 1.00 0.00 H new ATOM 0 HB2 GLU A 96 3.145 5.387 8.027 1.00 0.00 H new ATOM 0 HB3 GLU A 96 3.629 6.219 6.562 1.00 0.00 H new ATOM 0 HG2 GLU A 96 2.126 4.481 5.330 1.00 0.00 H new ATOM 0 HG3 GLU A 96 1.455 4.150 6.915 1.00 0.00 H new ATOM 436 N ARG A 97 6.336 4.305 8.137 1.00 0.00 N ATOM 437 CA ARG A 97 7.645 4.778 8.568 1.00 0.00 C ATOM 438 C ARG A 97 8.650 4.718 7.421 1.00 0.00 C ATOM 439 O ARG A 97 9.240 5.732 7.047 1.00 0.00 O ATOM 440 CB ARG A 97 8.150 3.942 9.746 1.00 0.00 C ATOM 441 CG ARG A 97 7.573 4.368 11.086 1.00 0.00 C ATOM 442 CD ARG A 97 8.064 3.474 12.214 1.00 0.00 C ATOM 443 NE ARG A 97 7.827 2.060 11.934 1.00 0.00 N ATOM 444 CZ ARG A 97 8.436 1.071 12.579 1.00 0.00 C ATOM 445 NH1 ARG A 97 9.314 1.340 13.535 1.00 0.00 N ATOM 446 NH2 ARG A 97 8.167 -0.190 12.267 1.00 0.00 N ATOM 0 H ARG A 97 5.930 3.584 8.734 1.00 0.00 H new ATOM 0 HA ARG A 97 7.542 5.816 8.884 1.00 0.00 H new ATOM 0 HB2 ARG A 97 7.903 2.895 9.570 1.00 0.00 H new ATOM 0 HB3 ARG A 97 9.237 4.010 9.790 1.00 0.00 H new ATOM 0 HG2 ARG A 97 7.852 5.401 11.292 1.00 0.00 H new ATOM 0 HG3 ARG A 97 6.484 4.335 11.042 1.00 0.00 H new ATOM 0 HD2 ARG A 97 9.130 3.639 12.370 1.00 0.00 H new ATOM 0 HD3 ARG A 97 7.560 3.750 13.141 1.00 0.00 H new ATOM 0 HE ARG A 97 7.157 1.819 11.203 1.00 0.00 H new ATOM 0 HH11 ARG A 97 9.524 2.308 13.777 1.00 0.00 H new ATOM 0 HH12 ARG A 97 9.780 0.579 14.028 1.00 0.00 H new ATOM 0 HH21 ARG A 97 7.492 -0.401 11.532 1.00 0.00 H new ATOM 0 HH22 ARG A 97 8.635 -0.949 12.763 1.00 0.00 H new ATOM 460 N ILE A 98 8.839 3.524 6.869 1.00 0.00 N ATOM 461 CA ILE A 98 9.771 3.333 5.765 1.00 0.00 C ATOM 462 C ILE A 98 9.409 4.221 4.579 1.00 0.00 C ATOM 463 O ILE A 98 10.278 4.636 3.812 1.00 0.00 O ATOM 464 CB ILE A 98 9.802 1.864 5.302 1.00 0.00 C ATOM 465 CG1 ILE A 98 8.468 1.483 4.655 1.00 0.00 C ATOM 466 CG2 ILE A 98 10.110 0.946 6.474 1.00 0.00 C ATOM 467 CD1 ILE A 98 8.420 0.051 4.169 1.00 0.00 C ATOM 0 H ILE A 98 8.359 2.675 7.168 1.00 0.00 H new ATOM 0 HA ILE A 98 10.758 3.610 6.135 1.00 0.00 H new ATOM 0 HB ILE A 98 10.591 1.749 4.559 1.00 0.00 H new ATOM 0 HG12 ILE A 98 7.666 1.641 5.376 1.00 0.00 H new ATOM 0 HG13 ILE A 98 8.277 2.150 3.814 1.00 0.00 H new ATOM 0 HG21 ILE A 98 10.128 -0.088 6.131 1.00 0.00 H new ATOM 0 HG22 ILE A 98 11.081 1.206 6.894 1.00 0.00 H new ATOM 0 HG23 ILE A 98 9.341 1.061 7.238 1.00 0.00 H new ATOM 0 HD11 ILE A 98 7.446 -0.149 3.722 1.00 0.00 H new ATOM 0 HD12 ILE A 98 9.200 -0.107 3.424 1.00 0.00 H new ATOM 0 HD13 ILE A 98 8.579 -0.624 5.010 1.00 0.00 H new ATOM 479 N HIS A 99 8.119 4.510 4.436 1.00 0.00 N ATOM 480 CA HIS A 99 7.641 5.352 3.345 1.00 0.00 C ATOM 481 C HIS A 99 7.806 6.829 3.686 1.00 0.00 C ATOM 482 O HIS A 99 6.956 7.423 4.350 1.00 0.00 O ATOM 483 CB HIS A 99 6.174 5.046 3.042 1.00 0.00 C ATOM 484 CG HIS A 99 5.957 3.700 2.423 1.00 0.00 C ATOM 485 ND1 HIS A 99 6.896 3.078 1.626 1.00 0.00 N ATOM 486 CD2 HIS A 99 4.902 2.855 2.489 1.00 0.00 C ATOM 487 CE1 HIS A 99 6.426 1.910 1.227 1.00 0.00 C ATOM 488 NE2 HIS A 99 5.219 1.750 1.737 1.00 0.00 N ATOM 0 H HIS A 99 7.387 4.174 5.061 1.00 0.00 H new ATOM 0 HA HIS A 99 8.240 5.133 2.461 1.00 0.00 H new ATOM 0 HB2 HIS A 99 5.600 5.108 3.967 1.00 0.00 H new ATOM 0 HB3 HIS A 99 5.783 5.812 2.372 1.00 0.00 H new ATOM 0 HD2 HIS A 99 3.983 3.019 3.032 1.00 0.00 H new ATOM 0 HE1 HIS A 99 6.942 1.205 0.591 1.00 0.00 H new ATOM 0 HE2 HIS A 99 4.619 0.937 1.596 1.00 0.00 H new