USER MOD reduce.3.24.130724 H: found=0, std=0, add=173, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 170 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 8 CYS SG : rot 120:sc= -1.02 USER MOD Set 1.2: A 11 CYS SG : rot -100:sc= -0.234 USER MOD Set 1.3: A 24 HIS : no HE2:sc= -3.38! K(o=-7.3!,f=-3.6) USER MOD Set 1.4: A 28 HIS : no HD1:sc= -2.67! K(o=-7.3!,f=-3.6) USER MOD Single : A 6 TYR OH : rot 180:sc= 0 USER MOD Single : A 7 THR OG1 : rot 180:sc= 0 USER MOD Single : A 9 SER OG : rot -49:sc= 0.79 USER MOD Single : A 12 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 17 SER OG : rot 15:sc= 0.44 USER MOD Single : A 19 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 25 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 26 ASN : amide:sc= 0 K(o=0,f=-0.66) USER MOD ----------------------------------------------------------------- ATOM 94 N TYR A 6 2.233 -8.406 -2.304 1.00 0.00 N ATOM 95 CA TYR A 6 2.007 -7.319 -3.275 1.00 0.00 C ATOM 96 C TYR A 6 2.261 -5.924 -2.686 1.00 0.00 C ATOM 97 O TYR A 6 2.092 -5.690 -1.492 1.00 0.00 O ATOM 98 CB TYR A 6 0.576 -7.384 -3.816 1.00 0.00 C ATOM 99 CG TYR A 6 0.341 -8.442 -4.888 1.00 0.00 C ATOM 100 CD1 TYR A 6 0.564 -8.099 -6.214 1.00 0.00 C ATOM 101 CD2 TYR A 6 -0.290 -9.638 -4.571 1.00 0.00 C ATOM 102 CE1 TYR A 6 0.143 -8.944 -7.227 1.00 0.00 C ATOM 103 CE2 TYR A 6 -0.704 -10.492 -5.584 1.00 0.00 C ATOM 104 CZ TYR A 6 -0.493 -10.137 -6.913 1.00 0.00 C ATOM 105 OH TYR A 6 -0.990 -10.905 -7.915 1.00 0.00 O ATOM 0 HA TYR A 6 2.727 -7.470 -4.080 1.00 0.00 H new ATOM 0 HB2 TYR A 6 -0.103 -7.574 -2.984 1.00 0.00 H new ATOM 0 HB3 TYR A 6 0.314 -6.409 -4.226 1.00 0.00 H new ATOM 0 HD1 TYR A 6 1.066 -7.174 -6.456 1.00 0.00 H new ATOM 0 HD2 TYR A 6 -0.458 -9.903 -3.538 1.00 0.00 H new ATOM 0 HE1 TYR A 6 0.309 -8.675 -8.260 1.00 0.00 H new ATOM 0 HE2 TYR A 6 -1.187 -11.427 -5.342 1.00 0.00 H new ATOM 0 HH TYR A 6 -1.405 -11.708 -7.537 1.00 0.00 H new ATOM 115 N THR A 7 2.584 -5.006 -3.587 1.00 0.00 N ATOM 116 CA THR A 7 2.976 -3.608 -3.291 1.00 0.00 C ATOM 117 C THR A 7 1.752 -2.678 -3.422 1.00 0.00 C ATOM 118 O THR A 7 0.878 -2.935 -4.248 1.00 0.00 O ATOM 119 CB THR A 7 4.065 -3.209 -4.304 1.00 0.00 C ATOM 120 OG1 THR A 7 5.025 -4.265 -4.419 1.00 0.00 O ATOM 121 CG2 THR A 7 4.803 -1.928 -3.913 1.00 0.00 C ATOM 0 H THR A 7 2.584 -5.209 -4.587 1.00 0.00 H new ATOM 0 HA THR A 7 3.355 -3.520 -2.273 1.00 0.00 H new ATOM 0 HB THR A 7 3.558 -3.028 -5.252 1.00 0.00 H new ATOM 0 HG1 THR A 7 5.716 -4.010 -5.065 1.00 0.00 H new ATOM 0 HG21 THR A 7 5.558 -1.699 -4.665 1.00 0.00 H new ATOM 0 HG22 THR A 7 4.092 -1.104 -3.849 1.00 0.00 H new ATOM 0 HG23 THR A 7 5.286 -2.067 -2.946 1.00 0.00 H new ATOM 129 N CYS A 8 1.772 -1.538 -2.721 1.00 0.00 N ATOM 130 CA CYS A 8 0.665 -0.597 -2.747 1.00 0.00 C ATOM 131 C CYS A 8 1.051 0.575 -3.650 1.00 0.00 C ATOM 132 O CYS A 8 0.184 1.247 -4.205 1.00 0.00 O ATOM 133 CB CYS A 8 0.283 -0.133 -1.341 1.00 0.00 C ATOM 134 SG CYS A 8 -1.531 -0.226 -1.121 1.00 0.00 S ATOM 0 H CYS A 8 2.551 -1.251 -2.128 1.00 0.00 H new ATOM 0 HA CYS A 8 -0.222 -1.087 -3.149 1.00 0.00 H new ATOM 0 HB2 CYS A 8 0.780 -0.755 -0.597 1.00 0.00 H new ATOM 0 HB3 CYS A 8 0.625 0.890 -1.181 1.00 0.00 H new ATOM 0 HG CYS A 8 -1.809 -1.036 -0.143 1.00 0.00 H new ATOM 139 N SER A 9 2.343 0.684 -3.992 1.00 0.00 N ATOM 140 CA SER A 9 3.043 1.790 -4.700 1.00 0.00 C ATOM 141 C SER A 9 3.251 3.022 -3.809 1.00 0.00 C ATOM 142 O SER A 9 4.381 3.291 -3.410 1.00 0.00 O ATOM 143 CB SER A 9 2.474 2.191 -6.078 1.00 0.00 C ATOM 144 OG SER A 9 1.325 3.045 -6.005 1.00 0.00 O ATOM 0 H SER A 9 2.995 -0.066 -3.763 1.00 0.00 H new ATOM 0 HA SER A 9 4.014 1.349 -4.926 1.00 0.00 H new ATOM 0 HB2 SER A 9 3.253 2.695 -6.649 1.00 0.00 H new ATOM 0 HB3 SER A 9 2.209 1.288 -6.628 1.00 0.00 H new ATOM 0 HG SER A 9 0.674 2.664 -5.380 1.00 0.00 H new ATOM 150 N PHE A 10 2.147 3.478 -3.225 1.00 0.00 N ATOM 151 CA PHE A 10 2.104 4.620 -2.293 1.00 0.00 C ATOM 152 C PHE A 10 2.912 4.432 -0.997 1.00 0.00 C ATOM 153 O PHE A 10 3.424 5.425 -0.483 1.00 0.00 O ATOM 154 CB PHE A 10 0.648 4.834 -1.922 1.00 0.00 C ATOM 155 CG PHE A 10 0.020 6.197 -2.210 1.00 0.00 C ATOM 156 CD1 PHE A 10 0.371 7.316 -1.464 1.00 0.00 C ATOM 157 CD2 PHE A 10 -1.107 6.238 -3.023 1.00 0.00 C ATOM 158 CE1 PHE A 10 -0.396 8.474 -1.544 1.00 0.00 C ATOM 159 CE2 PHE A 10 -1.882 7.388 -3.092 1.00 0.00 C ATOM 160 CZ PHE A 10 -1.523 8.512 -2.358 1.00 0.00 C ATOM 0 H PHE A 10 1.231 3.059 -3.385 1.00 0.00 H new ATOM 0 HA PHE A 10 2.559 5.469 -2.804 1.00 0.00 H new ATOM 0 HB2 PHE A 10 0.058 4.079 -2.442 1.00 0.00 H new ATOM 0 HB3 PHE A 10 0.545 4.639 -0.855 1.00 0.00 H new ATOM 0 HD1 PHE A 10 1.239 7.287 -0.822 1.00 0.00 H new ATOM 0 HD2 PHE A 10 -1.381 5.370 -3.604 1.00 0.00 H new ATOM 0 HE1 PHE A 10 -0.115 9.346 -0.972 1.00 0.00 H new ATOM 0 HE2 PHE A 10 -2.763 7.409 -3.716 1.00 0.00 H new ATOM 0 HZ PHE A 10 -2.117 9.412 -2.419 1.00 0.00 H new ATOM 170 N CYS A 11 2.957 3.214 -0.435 1.00 0.00 N ATOM 171 CA CYS A 11 3.843 2.976 0.691 1.00 0.00 C ATOM 172 C CYS A 11 4.865 1.912 0.283 1.00 0.00 C ATOM 173 O CYS A 11 5.682 1.485 1.099 1.00 0.00 O ATOM 174 CB CYS A 11 3.067 2.568 1.946 1.00 0.00 C ATOM 175 SG CYS A 11 1.872 1.244 1.540 1.00 0.00 S ATOM 0 H CYS A 11 2.407 2.410 -0.736 1.00 0.00 H new ATOM 0 HA CYS A 11 4.363 3.899 0.948 1.00 0.00 H new ATOM 0 HB2 CYS A 11 3.758 2.222 2.715 1.00 0.00 H new ATOM 0 HB3 CYS A 11 2.541 3.431 2.355 1.00 0.00 H new ATOM 0 HG CYS A 11 0.686 1.758 1.401 1.00 0.00 H new ATOM 180 N LYS A 12 4.991 1.602 -1.010 1.00 0.00 N ATOM 181 CA LYS A 12 5.776 0.447 -1.520 1.00 0.00 C ATOM 182 C LYS A 12 5.914 -0.811 -0.619 1.00 0.00 C ATOM 183 O LYS A 12 6.707 -1.712 -0.894 1.00 0.00 O ATOM 184 CB LYS A 12 7.133 0.905 -2.097 1.00 0.00 C ATOM 185 CG LYS A 12 8.159 1.563 -1.159 1.00 0.00 C ATOM 186 CD LYS A 12 7.887 3.045 -0.874 1.00 0.00 C ATOM 187 CE LYS A 12 9.081 3.696 -0.170 1.00 0.00 C ATOM 188 NZ LYS A 12 8.793 5.086 0.215 1.00 0.00 N ATOM 0 H LYS A 12 4.549 2.146 -1.751 1.00 0.00 H new ATOM 0 HA LYS A 12 5.138 0.064 -2.317 1.00 0.00 H new ATOM 0 HB2 LYS A 12 7.610 0.034 -2.547 1.00 0.00 H new ATOM 0 HB3 LYS A 12 6.927 1.608 -2.904 1.00 0.00 H new ATOM 0 HG2 LYS A 12 8.173 1.019 -0.215 1.00 0.00 H new ATOM 0 HG3 LYS A 12 9.152 1.465 -1.598 1.00 0.00 H new ATOM 0 HD2 LYS A 12 7.682 3.567 -1.809 1.00 0.00 H new ATOM 0 HD3 LYS A 12 6.997 3.142 -0.253 1.00 0.00 H new ATOM 0 HE2 LYS A 12 9.339 3.119 0.718 1.00 0.00 H new ATOM 0 HE3 LYS A 12 9.949 3.673 -0.829 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 9.624 5.494 0.689 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 8.571 5.643 -0.635 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 7.980 5.105 0.864 1.00 0.00 H new ATOM 202 N ARG A 13 4.950 -0.967 0.289 1.00 0.00 N ATOM 203 CA ARG A 13 4.890 -2.059 1.271 1.00 0.00 C ATOM 204 C ARG A 13 4.233 -3.306 0.686 1.00 0.00 C ATOM 205 O ARG A 13 3.381 -3.238 -0.202 1.00 0.00 O ATOM 206 CB ARG A 13 4.178 -1.592 2.549 1.00 0.00 C ATOM 207 CG ARG A 13 5.204 -1.150 3.600 1.00 0.00 C ATOM 208 CD ARG A 13 4.661 -0.145 4.627 1.00 0.00 C ATOM 209 NE ARG A 13 3.700 -0.700 5.602 1.00 0.00 N ATOM 210 CZ ARG A 13 2.384 -0.467 5.626 1.00 0.00 C ATOM 211 NH1 ARG A 13 1.767 0.136 4.620 1.00 0.00 N ATOM 212 NH2 ARG A 13 1.640 -0.908 6.630 1.00 0.00 N ATOM 0 H ARG A 13 4.165 -0.320 0.367 1.00 0.00 H new ATOM 0 HA ARG A 13 5.912 -2.334 1.533 1.00 0.00 H new ATOM 0 HB2 ARG A 13 3.506 -0.766 2.317 1.00 0.00 H new ATOM 0 HB3 ARG A 13 3.564 -2.400 2.947 1.00 0.00 H new ATOM 0 HG2 ARG A 13 5.569 -2.031 4.128 1.00 0.00 H new ATOM 0 HG3 ARG A 13 6.060 -0.706 3.092 1.00 0.00 H new ATOM 0 HD2 ARG A 13 5.502 0.283 5.173 1.00 0.00 H new ATOM 0 HD3 ARG A 13 4.179 0.673 4.091 1.00 0.00 H new ATOM 0 HE ARG A 13 4.075 -1.317 6.322 1.00 0.00 H new ATOM 0 HH11 ARG A 13 2.298 0.435 3.802 1.00 0.00 H new ATOM 0 HH12 ARG A 13 0.761 0.302 4.664 1.00 0.00 H new ATOM 0 HH21 ARG A 13 2.071 -1.430 7.393 1.00 0.00 H new ATOM 0 HH22 ARG A 13 0.637 -0.725 6.640 1.00 0.00 H new ATOM 226 N GLU A 14 4.843 -4.407 1.092 1.00 0.00 N ATOM 227 CA GLU A 14 4.451 -5.770 0.707 1.00 0.00 C ATOM 228 C GLU A 14 3.405 -6.333 1.674 1.00 0.00 C ATOM 229 O GLU A 14 3.599 -6.375 2.888 1.00 0.00 O ATOM 230 CB GLU A 14 5.700 -6.649 0.658 1.00 0.00 C ATOM 231 CG GLU A 14 6.543 -6.336 -0.580 1.00 0.00 C ATOM 232 CD GLU A 14 7.935 -6.959 -0.464 1.00 0.00 C ATOM 233 OE1 GLU A 14 8.047 -8.169 -0.757 1.00 0.00 O ATOM 234 OE2 GLU A 14 8.858 -6.200 -0.098 1.00 0.00 O ATOM 0 H GLU A 14 5.649 -4.386 1.717 1.00 0.00 H new ATOM 0 HA GLU A 14 3.991 -5.752 -0.281 1.00 0.00 H new ATOM 0 HB2 GLU A 14 6.296 -6.491 1.557 1.00 0.00 H new ATOM 0 HB3 GLU A 14 5.410 -7.700 0.648 1.00 0.00 H new ATOM 0 HG2 GLU A 14 6.043 -6.716 -1.471 1.00 0.00 H new ATOM 0 HG3 GLU A 14 6.632 -5.256 -0.701 1.00 0.00 H new ATOM 241 N PHE A 15 2.238 -6.568 1.094 1.00 0.00 N ATOM 242 CA PHE A 15 1.075 -7.130 1.798 1.00 0.00 C ATOM 243 C PHE A 15 0.806 -8.551 1.309 1.00 0.00 C ATOM 244 O PHE A 15 0.672 -8.825 0.114 1.00 0.00 O ATOM 245 CB PHE A 15 -0.188 -6.309 1.523 1.00 0.00 C ATOM 246 CG PHE A 15 -0.075 -4.832 1.899 1.00 0.00 C ATOM 247 CD1 PHE A 15 0.603 -3.943 1.071 1.00 0.00 C ATOM 248 CD2 PHE A 15 -0.611 -4.396 3.101 1.00 0.00 C ATOM 249 CE1 PHE A 15 0.764 -2.621 1.455 1.00 0.00 C ATOM 250 CE2 PHE A 15 -0.448 -3.073 3.486 1.00 0.00 C ATOM 251 CZ PHE A 15 0.240 -2.190 2.663 1.00 0.00 C ATOM 0 H PHE A 15 2.061 -6.374 0.108 1.00 0.00 H new ATOM 0 HA PHE A 15 1.304 -7.116 2.864 1.00 0.00 H new ATOM 0 HB2 PHE A 15 -0.432 -6.384 0.463 1.00 0.00 H new ATOM 0 HB3 PHE A 15 -1.020 -6.749 2.073 1.00 0.00 H new ATOM 0 HD1 PHE A 15 1.004 -4.283 0.128 1.00 0.00 H new ATOM 0 HD2 PHE A 15 -1.153 -5.083 3.734 1.00 0.00 H new ATOM 0 HE1 PHE A 15 1.295 -1.931 0.816 1.00 0.00 H new ATOM 0 HE2 PHE A 15 -0.856 -2.730 4.425 1.00 0.00 H new ATOM 0 HZ PHE A 15 0.367 -1.161 2.967 1.00 0.00 H new ATOM 261 N ARG A 16 0.609 -9.416 2.295 1.00 0.00 N ATOM 262 CA ARG A 16 0.214 -10.824 2.102 1.00 0.00 C ATOM 263 C ARG A 16 -1.324 -10.907 1.972 1.00 0.00 C ATOM 264 O ARG A 16 -2.024 -11.577 2.732 1.00 0.00 O ATOM 265 CB ARG A 16 0.757 -11.557 3.334 1.00 0.00 C ATOM 266 CG ARG A 16 1.388 -12.916 3.033 1.00 0.00 C ATOM 267 CD ARG A 16 0.364 -14.020 2.749 1.00 0.00 C ATOM 268 NE ARG A 16 0.807 -15.260 3.415 1.00 0.00 N ATOM 269 CZ ARG A 16 1.864 -16.022 3.112 1.00 0.00 C ATOM 270 NH1 ARG A 16 2.559 -15.867 1.992 1.00 0.00 N ATOM 271 NH2 ARG A 16 2.172 -17.046 3.892 1.00 0.00 N ATOM 0 H ARG A 16 0.719 -9.163 3.277 1.00 0.00 H new ATOM 0 HA ARG A 16 0.612 -11.276 1.193 1.00 0.00 H new ATOM 0 HB2 ARG A 16 1.500 -10.925 3.820 1.00 0.00 H new ATOM 0 HB3 ARG A 16 -0.056 -11.697 4.046 1.00 0.00 H new ATOM 0 HG2 ARG A 16 2.050 -12.817 2.173 1.00 0.00 H new ATOM 0 HG3 ARG A 16 2.007 -13.215 3.879 1.00 0.00 H new ATOM 0 HD2 ARG A 16 -0.620 -13.726 3.114 1.00 0.00 H new ATOM 0 HD3 ARG A 16 0.270 -14.181 1.675 1.00 0.00 H new ATOM 0 HE ARG A 16 0.239 -15.574 4.202 1.00 0.00 H new ATOM 0 HH11 ARG A 16 2.293 -15.144 1.323 1.00 0.00 H new ATOM 0 HH12 ARG A 16 3.359 -16.470 1.800 1.00 0.00 H new ATOM 0 HH21 ARG A 16 1.605 -17.248 4.716 1.00 0.00 H new ATOM 0 HH22 ARG A 16 2.976 -17.633 3.669 1.00 0.00 H new ATOM 285 N SER A 17 -1.849 -10.041 1.108 1.00 0.00 N ATOM 286 CA SER A 17 -3.295 -9.772 0.968 1.00 0.00 C ATOM 287 C SER A 17 -3.656 -9.220 -0.413 1.00 0.00 C ATOM 288 O SER A 17 -2.807 -8.699 -1.130 1.00 0.00 O ATOM 289 CB SER A 17 -3.743 -8.757 2.024 1.00 0.00 C ATOM 290 OG SER A 17 -3.783 -9.386 3.306 1.00 0.00 O ATOM 0 H SER A 17 -1.277 -9.490 0.468 1.00 0.00 H new ATOM 0 HA SER A 17 -3.806 -10.726 1.102 1.00 0.00 H new ATOM 0 HB2 SER A 17 -3.056 -7.911 2.044 1.00 0.00 H new ATOM 0 HB3 SER A 17 -4.727 -8.363 1.770 1.00 0.00 H new ATOM 0 HG SER A 17 -3.296 -10.236 3.269 1.00 0.00 H new ATOM 296 N ALA A 18 -4.935 -9.380 -0.745 1.00 0.00 N ATOM 297 CA ALA A 18 -5.520 -8.875 -2.004 1.00 0.00 C ATOM 298 C ALA A 18 -6.590 -7.802 -1.738 1.00 0.00 C ATOM 299 O ALA A 18 -6.302 -6.613 -1.861 1.00 0.00 O ATOM 300 CB ALA A 18 -6.054 -10.044 -2.842 1.00 0.00 C ATOM 0 H ALA A 18 -5.606 -9.866 -0.150 1.00 0.00 H new ATOM 0 HA ALA A 18 -4.738 -8.384 -2.583 1.00 0.00 H new ATOM 0 HB1 ALA A 18 -6.483 -9.662 -3.768 1.00 0.00 H new ATOM 0 HB2 ALA A 18 -5.237 -10.727 -3.076 1.00 0.00 H new ATOM 0 HB3 ALA A 18 -6.821 -10.575 -2.279 1.00 0.00 H new ATOM 306 N GLN A 19 -7.730 -8.213 -1.175 1.00 0.00 N ATOM 307 CA GLN A 19 -8.841 -7.309 -0.806 1.00 0.00 C ATOM 308 C GLN A 19 -8.387 -6.222 0.190 1.00 0.00 C ATOM 309 O GLN A 19 -8.465 -5.033 -0.121 1.00 0.00 O ATOM 310 CB GLN A 19 -9.981 -8.144 -0.213 1.00 0.00 C ATOM 311 CG GLN A 19 -11.249 -7.316 0.018 1.00 0.00 C ATOM 312 CD GLN A 19 -11.920 -7.735 1.325 1.00 0.00 C ATOM 313 OE1 GLN A 19 -11.524 -7.335 2.409 1.00 0.00 O ATOM 314 NE2 GLN A 19 -12.878 -8.631 1.253 1.00 0.00 N ATOM 0 H GLN A 19 -7.917 -9.192 -0.957 1.00 0.00 H new ATOM 0 HA GLN A 19 -9.186 -6.793 -1.702 1.00 0.00 H new ATOM 0 HB2 GLN A 19 -10.208 -8.973 -0.884 1.00 0.00 H new ATOM 0 HB3 GLN A 19 -9.656 -8.579 0.732 1.00 0.00 H new ATOM 0 HG2 GLN A 19 -10.999 -6.256 0.052 1.00 0.00 H new ATOM 0 HG3 GLN A 19 -11.939 -7.454 -0.814 1.00 0.00 H new ATOM 0 HE21 GLN A 19 -13.202 -8.959 0.343 1.00 0.00 H new ATOM 0 HE22 GLN A 19 -13.298 -8.999 2.107 1.00 0.00 H new ATOM 323 N ALA A 20 -7.768 -6.668 1.286 1.00 0.00 N ATOM 324 CA ALA A 20 -7.162 -5.784 2.300 1.00 0.00 C ATOM 325 C ALA A 20 -6.150 -4.774 1.731 1.00 0.00 C ATOM 326 O ALA A 20 -6.167 -3.628 2.158 1.00 0.00 O ATOM 327 CB ALA A 20 -6.513 -6.624 3.404 1.00 0.00 C ATOM 0 H ALA A 20 -7.669 -7.660 1.502 1.00 0.00 H new ATOM 0 HA ALA A 20 -7.977 -5.187 2.709 1.00 0.00 H new ATOM 0 HB1 ALA A 20 -6.068 -5.964 4.149 1.00 0.00 H new ATOM 0 HB2 ALA A 20 -7.270 -7.249 3.878 1.00 0.00 H new ATOM 0 HB3 ALA A 20 -5.739 -7.258 2.971 1.00 0.00 H new ATOM 333 N LEU A 21 -5.455 -5.141 0.652 1.00 0.00 N ATOM 334 CA LEU A 21 -4.483 -4.269 -0.041 1.00 0.00 C ATOM 335 C LEU A 21 -5.173 -3.280 -0.996 1.00 0.00 C ATOM 336 O LEU A 21 -4.867 -2.091 -0.957 1.00 0.00 O ATOM 337 CB LEU A 21 -3.485 -5.138 -0.814 1.00 0.00 C ATOM 338 CG LEU A 21 -2.201 -4.421 -1.256 1.00 0.00 C ATOM 339 CD1 LEU A 21 -1.231 -5.507 -1.684 1.00 0.00 C ATOM 340 CD2 LEU A 21 -2.360 -3.492 -2.463 1.00 0.00 C ATOM 0 H LEU A 21 -5.547 -6.062 0.224 1.00 0.00 H new ATOM 0 HA LEU A 21 -3.961 -3.679 0.712 1.00 0.00 H new ATOM 0 HB2 LEU A 21 -3.211 -5.990 -0.192 1.00 0.00 H new ATOM 0 HB3 LEU A 21 -3.983 -5.536 -1.698 1.00 0.00 H new ATOM 0 HG LEU A 21 -1.879 -3.804 -0.417 1.00 0.00 H new ATOM 0 HD11 LEU A 21 -0.296 -5.052 -2.010 1.00 0.00 H new ATOM 0 HD12 LEU A 21 -1.037 -6.173 -0.843 1.00 0.00 H new ATOM 0 HD13 LEU A 21 -1.663 -6.077 -2.507 1.00 0.00 H new ATOM 0 HD21 LEU A 21 -1.400 -3.033 -2.698 1.00 0.00 H new ATOM 0 HD22 LEU A 21 -2.707 -4.067 -3.322 1.00 0.00 H new ATOM 0 HD23 LEU A 21 -3.087 -2.714 -2.230 1.00 0.00 H new ATOM 352 N GLY A 22 -6.052 -3.792 -1.873 1.00 0.00 N ATOM 353 CA GLY A 22 -6.844 -2.959 -2.810 1.00 0.00 C ATOM 354 C GLY A 22 -7.592 -1.839 -2.070 1.00 0.00 C ATOM 355 O GLY A 22 -7.422 -0.656 -2.370 1.00 0.00 O ATOM 0 H GLY A 22 -6.238 -4.791 -1.957 1.00 0.00 H new ATOM 0 HA2 GLY A 22 -6.183 -2.524 -3.560 1.00 0.00 H new ATOM 0 HA3 GLY A 22 -7.559 -3.587 -3.342 1.00 0.00 H new ATOM 359 N GLY A 23 -8.228 -2.249 -0.963 1.00 0.00 N ATOM 360 CA GLY A 23 -8.838 -1.318 0.004 1.00 0.00 C ATOM 361 C GLY A 23 -7.806 -0.397 0.679 1.00 0.00 C ATOM 362 O GLY A 23 -8.039 0.808 0.777 1.00 0.00 O ATOM 0 H GLY A 23 -8.335 -3.232 -0.711 1.00 0.00 H new ATOM 0 HA2 GLY A 23 -9.583 -0.708 -0.507 1.00 0.00 H new ATOM 0 HA3 GLY A 23 -9.364 -1.889 0.769 1.00 0.00 H new ATOM 366 N HIS A 24 -6.619 -0.937 0.976 1.00 0.00 N ATOM 367 CA HIS A 24 -5.632 -0.225 1.769 1.00 0.00 C ATOM 368 C HIS A 24 -5.028 0.910 0.942 1.00 0.00 C ATOM 369 O HIS A 24 -4.663 1.952 1.484 1.00 0.00 O ATOM 370 CB HIS A 24 -4.576 -1.190 2.314 1.00 0.00 C ATOM 371 CG HIS A 24 -3.330 -0.508 2.831 1.00 0.00 C ATOM 372 ND1 HIS A 24 -2.827 -0.729 4.102 1.00 0.00 N ATOM 373 CD2 HIS A 24 -2.493 0.390 2.237 1.00 0.00 C ATOM 374 CE1 HIS A 24 -1.738 0.008 4.254 1.00 0.00 C ATOM 375 NE2 HIS A 24 -1.532 0.701 3.098 1.00 0.00 N ATOM 0 H HIS A 24 -6.326 -1.866 0.675 1.00 0.00 H new ATOM 0 HA HIS A 24 -6.114 0.224 2.637 1.00 0.00 H new ATOM 0 HB2 HIS A 24 -5.017 -1.778 3.119 1.00 0.00 H new ATOM 0 HB3 HIS A 24 -4.295 -1.888 1.526 1.00 0.00 H new ATOM 0 HD1 HIS A 24 -3.227 -1.353 4.802 1.00 0.00 H new ATOM 0 HD2 HIS A 24 -2.595 0.782 1.236 1.00 0.00 H new ATOM 0 HE1 HIS A 24 -1.121 0.053 5.139 1.00 0.00 H new ATOM 383 N MET A 25 -4.869 0.652 -0.361 1.00 0.00 N ATOM 384 CA MET A 25 -4.454 1.621 -1.398 1.00 0.00 C ATOM 385 C MET A 25 -5.455 2.781 -1.527 1.00 0.00 C ATOM 386 O MET A 25 -5.069 3.947 -1.564 1.00 0.00 O ATOM 387 CB MET A 25 -4.360 0.870 -2.732 1.00 0.00 C ATOM 388 CG MET A 25 -3.245 1.369 -3.658 1.00 0.00 C ATOM 389 SD MET A 25 -3.488 3.025 -4.393 1.00 0.00 S ATOM 390 CE MET A 25 -2.942 2.647 -6.045 1.00 0.00 C ATOM 0 H MET A 25 -5.032 -0.279 -0.745 1.00 0.00 H new ATOM 0 HA MET A 25 -3.493 2.052 -1.119 1.00 0.00 H new ATOM 0 HB2 MET A 25 -4.201 -0.189 -2.529 1.00 0.00 H new ATOM 0 HB3 MET A 25 -5.314 0.956 -3.252 1.00 0.00 H new ATOM 0 HG2 MET A 25 -2.311 1.377 -3.096 1.00 0.00 H new ATOM 0 HG3 MET A 25 -3.124 0.649 -4.467 1.00 0.00 H new ATOM 0 HE1 MET A 25 -3.013 3.541 -6.665 1.00 0.00 H new ATOM 0 HE2 MET A 25 -1.907 2.306 -6.017 1.00 0.00 H new ATOM 0 HE3 MET A 25 -3.571 1.863 -6.466 1.00 0.00 H new ATOM 400 N ASN A 26 -6.742 2.439 -1.524 1.00 0.00 N ATOM 401 CA ASN A 26 -7.832 3.433 -1.562 1.00 0.00 C ATOM 402 C ASN A 26 -7.882 4.314 -0.299 1.00 0.00 C ATOM 403 O ASN A 26 -8.101 5.519 -0.408 1.00 0.00 O ATOM 404 CB ASN A 26 -9.168 2.724 -1.812 1.00 0.00 C ATOM 405 CG ASN A 26 -10.278 3.696 -2.231 1.00 0.00 C ATOM 406 OD1 ASN A 26 -10.076 4.707 -2.887 1.00 0.00 O ATOM 407 ND2 ASN A 26 -11.506 3.351 -1.920 1.00 0.00 N ATOM 0 H ASN A 26 -7.066 1.472 -1.495 1.00 0.00 H new ATOM 0 HA ASN A 26 -7.632 4.116 -2.388 1.00 0.00 H new ATOM 0 HB2 ASN A 26 -9.036 1.971 -2.589 1.00 0.00 H new ATOM 0 HB3 ASN A 26 -9.472 2.198 -0.907 1.00 0.00 H new ATOM 0 HD21 ASN A 26 -12.290 3.927 -2.226 1.00 0.00 H new ATOM 0 HD22 ASN A 26 -11.676 2.507 -1.372 1.00 0.00 H new ATOM 414 N VAL A 27 -7.542 3.734 0.858 1.00 0.00 N ATOM 415 CA VAL A 27 -7.444 4.490 2.126 1.00 0.00 C ATOM 416 C VAL A 27 -6.361 5.595 2.118 1.00 0.00 C ATOM 417 O VAL A 27 -6.356 6.436 3.014 1.00 0.00 O ATOM 418 CB VAL A 27 -7.382 3.540 3.348 1.00 0.00 C ATOM 419 CG1 VAL A 27 -5.983 3.180 3.869 1.00 0.00 C ATOM 420 CG2 VAL A 27 -8.241 4.099 4.484 1.00 0.00 C ATOM 0 H VAL A 27 -7.328 2.741 0.949 1.00 0.00 H new ATOM 0 HA VAL A 27 -8.371 5.054 2.227 1.00 0.00 H new ATOM 0 HB VAL A 27 -7.775 2.594 2.976 1.00 0.00 H new ATOM 0 HG11 VAL A 27 -6.074 2.511 4.724 1.00 0.00 H new ATOM 0 HG12 VAL A 27 -5.417 2.685 3.080 1.00 0.00 H new ATOM 0 HG13 VAL A 27 -5.463 4.088 4.173 1.00 0.00 H new ATOM 0 HG21 VAL A 27 -8.194 3.427 5.341 1.00 0.00 H new ATOM 0 HG22 VAL A 27 -7.868 5.082 4.773 1.00 0.00 H new ATOM 0 HG23 VAL A 27 -9.274 4.187 4.149 1.00 0.00 H new ATOM 430 N HIS A 28 -5.429 5.542 1.157 1.00 0.00 N ATOM 431 CA HIS A 28 -4.382 6.539 1.027 1.00 0.00 C ATOM 432 C HIS A 28 -5.010 7.918 0.815 1.00 0.00 C ATOM 433 O HIS A 28 -4.909 8.790 1.677 1.00 0.00 O ATOM 434 CB HIS A 28 -3.402 6.156 -0.086 1.00 0.00 C ATOM 435 CG HIS A 28 -2.551 4.950 0.233 1.00 0.00 C ATOM 436 ND1 HIS A 28 -2.120 4.656 1.515 1.00 0.00 N ATOM 437 CD2 HIS A 28 -2.061 3.967 -0.574 1.00 0.00 C ATOM 438 CE1 HIS A 28 -1.399 3.544 1.468 1.00 0.00 C ATOM 439 NE2 HIS A 28 -1.363 3.119 0.172 1.00 0.00 N ATOM 0 H HIS A 28 -5.388 4.804 0.454 1.00 0.00 H new ATOM 0 HA HIS A 28 -3.799 6.581 1.947 1.00 0.00 H new ATOM 0 HB2 HIS A 28 -3.964 5.960 -0.999 1.00 0.00 H new ATOM 0 HB3 HIS A 28 -2.749 7.005 -0.289 1.00 0.00 H new ATOM 0 HD2 HIS A 28 -2.215 3.891 -1.640 1.00 0.00 H new ATOM 0 HE1 HIS A 28 -0.924 3.060 2.308 1.00 0.00 H new ATOM 0 HE2 HIS A 28 -0.880 2.287 -0.168 1.00 0.00 H new