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 130:sc= -0.563 USER MOD Set 1.2: A 11 CYS SG : rot -140:sc= -0.718 USER MOD Set 1.3: A 24 HIS : no HE2:sc= -3.49! K(o=-10!,f=-5.7) USER MOD Set 1.4: A 28 HIS : no HD1:sc= -5.27! K(o=-10!,f=-5.7) 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 -51:sc= 0.774 USER MOD Single : A 12 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 17 SER OG : rot 30:sc= 0.675 USER MOD Single : A 19 GLN : amide:sc= 0 X(o=0,f=-0.11) USER MOD Single : A 25 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 26 ASN : amide:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 94 N TYR A 6 1.243 -9.194 -1.197 1.00 0.00 N ATOM 95 CA TYR A 6 1.159 -7.991 -2.049 1.00 0.00 C ATOM 96 C TYR A 6 1.210 -6.681 -1.254 1.00 0.00 C ATOM 97 O TYR A 6 0.776 -6.605 -0.104 1.00 0.00 O ATOM 98 CB TYR A 6 -0.085 -8.030 -2.939 1.00 0.00 C ATOM 99 CG TYR A 6 -0.043 -9.160 -3.979 1.00 0.00 C ATOM 100 CD1 TYR A 6 -0.578 -10.400 -3.675 1.00 0.00 C ATOM 101 CD2 TYR A 6 0.489 -8.913 -5.232 1.00 0.00 C ATOM 102 CE1 TYR A 6 -0.589 -11.405 -4.634 1.00 0.00 C ATOM 103 CE2 TYR A 6 0.477 -9.907 -6.200 1.00 0.00 C ATOM 104 CZ TYR A 6 -0.073 -11.154 -5.907 1.00 0.00 C ATOM 105 OH TYR A 6 -0.255 -12.051 -6.898 1.00 0.00 O ATOM 0 HA TYR A 6 2.047 -8.008 -2.680 1.00 0.00 H new ATOM 0 HB2 TYR A 6 -0.969 -8.152 -2.313 1.00 0.00 H new ATOM 0 HB3 TYR A 6 -0.188 -7.074 -3.453 1.00 0.00 H new ATOM 0 HD1 TYR A 6 -0.987 -10.586 -2.693 1.00 0.00 H new ATOM 0 HD2 TYR A 6 0.914 -7.946 -5.457 1.00 0.00 H new ATOM 0 HE1 TYR A 6 -0.995 -12.377 -4.396 1.00 0.00 H new ATOM 0 HE2 TYR A 6 0.893 -9.715 -7.178 1.00 0.00 H new ATOM 0 HH TYR A 6 0.166 -11.721 -7.719 1.00 0.00 H new ATOM 115 N THR A 7 1.836 -5.704 -1.895 1.00 0.00 N ATOM 116 CA THR A 7 1.980 -4.317 -1.405 1.00 0.00 C ATOM 117 C THR A 7 0.758 -3.475 -1.817 1.00 0.00 C ATOM 118 O THR A 7 0.202 -3.656 -2.899 1.00 0.00 O ATOM 119 CB THR A 7 3.326 -3.786 -1.935 1.00 0.00 C ATOM 120 OG1 THR A 7 4.353 -4.527 -1.275 1.00 0.00 O ATOM 121 CG2 THR A 7 3.591 -2.288 -1.746 1.00 0.00 C ATOM 0 H THR A 7 2.277 -5.848 -2.803 1.00 0.00 H new ATOM 0 HA THR A 7 2.000 -4.263 -0.317 1.00 0.00 H new ATOM 0 HB THR A 7 3.304 -3.918 -3.017 1.00 0.00 H new ATOM 0 HG1 THR A 7 5.230 -4.220 -1.587 1.00 0.00 H new ATOM 0 HG21 THR A 7 4.568 -2.036 -2.159 1.00 0.00 H new ATOM 0 HG22 THR A 7 2.821 -1.714 -2.261 1.00 0.00 H new ATOM 0 HG23 THR A 7 3.573 -2.047 -0.683 1.00 0.00 H new ATOM 129 N CYS A 8 0.466 -2.470 -0.993 1.00 0.00 N ATOM 130 CA CYS A 8 -0.699 -1.615 -1.144 1.00 0.00 C ATOM 131 C CYS A 8 -0.253 -0.302 -1.789 1.00 0.00 C ATOM 132 O CYS A 8 -1.052 0.384 -2.423 1.00 0.00 O ATOM 133 CB CYS A 8 -1.406 -1.382 0.193 1.00 0.00 C ATOM 134 SG CYS A 8 -3.211 -1.617 -0.004 1.00 0.00 S ATOM 0 H CYS A 8 1.045 -2.227 -0.190 1.00 0.00 H new ATOM 0 HA CYS A 8 -1.430 -2.104 -1.788 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -1.021 -2.073 0.943 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -1.199 -0.374 0.552 1.00 0.00 H new ATOM 0 HG CYS A 8 -3.648 -2.420 0.920 1.00 0.00 H new ATOM 139 N SER A 9 1.063 -0.056 -1.820 1.00 0.00 N ATOM 140 CA SER A 9 1.798 1.177 -2.230 1.00 0.00 C ATOM 141 C SER A 9 1.730 2.271 -1.154 1.00 0.00 C ATOM 142 O SER A 9 2.729 2.537 -0.493 1.00 0.00 O ATOM 143 CB SER A 9 1.461 1.742 -3.623 1.00 0.00 C ATOM 144 OG SER A 9 0.255 2.518 -3.658 1.00 0.00 O ATOM 0 H SER A 9 1.719 -0.782 -1.531 1.00 0.00 H new ATOM 0 HA SER A 9 2.827 0.832 -2.327 1.00 0.00 H new ATOM 0 HB2 SER A 9 2.290 2.362 -3.964 1.00 0.00 H new ATOM 0 HB3 SER A 9 1.370 0.915 -4.328 1.00 0.00 H new ATOM 0 HG SER A 9 -0.473 2.009 -3.245 1.00 0.00 H new ATOM 150 N PHE A 10 0.497 2.550 -0.755 1.00 0.00 N ATOM 151 CA PHE A 10 0.141 3.531 0.284 1.00 0.00 C ATOM 152 C PHE A 10 0.612 3.189 1.709 1.00 0.00 C ATOM 153 O PHE A 10 0.954 4.108 2.449 1.00 0.00 O ATOM 154 CB PHE A 10 -1.371 3.601 0.245 1.00 0.00 C ATOM 155 CG PHE A 10 -2.019 4.963 0.009 1.00 0.00 C ATOM 156 CD1 PHE A 10 -1.805 6.013 0.890 1.00 0.00 C ATOM 157 CD2 PHE A 10 -3.017 5.056 -0.953 1.00 0.00 C ATOM 158 CE1 PHE A 10 -2.578 7.161 0.789 1.00 0.00 C ATOM 159 CE2 PHE A 10 -3.798 6.200 -1.046 1.00 0.00 C ATOM 160 CZ PHE A 10 -3.572 7.262 -0.179 1.00 0.00 C ATOM 0 H PHE A 10 -0.319 2.087 -1.155 1.00 0.00 H new ATOM 0 HA PHE A 10 0.645 4.473 0.067 1.00 0.00 H new ATOM 0 HB2 PHE A 10 -1.717 2.926 -0.538 1.00 0.00 H new ATOM 0 HB3 PHE A 10 -1.748 3.211 1.190 1.00 0.00 H new ATOM 0 HD1 PHE A 10 -1.041 5.937 1.650 1.00 0.00 H new ATOM 0 HD2 PHE A 10 -3.186 4.234 -1.632 1.00 0.00 H new ATOM 0 HE1 PHE A 10 -2.406 7.983 1.468 1.00 0.00 H new ATOM 0 HE2 PHE A 10 -4.579 6.264 -1.790 1.00 0.00 H new ATOM 0 HZ PHE A 10 -4.165 8.161 -0.256 1.00 0.00 H new ATOM 170 N CYS A 11 0.587 1.907 2.105 1.00 0.00 N ATOM 171 CA CYS A 11 1.187 1.519 3.370 1.00 0.00 C ATOM 172 C CYS A 11 2.473 0.742 3.072 1.00 0.00 C ATOM 173 O CYS A 11 3.179 0.329 3.991 1.00 0.00 O ATOM 174 CB CYS A 11 0.217 0.707 4.231 1.00 0.00 C ATOM 175 SG CYS A 11 -0.243 -0.839 3.368 1.00 0.00 S ATOM 0 H CYS A 11 0.166 1.144 1.575 1.00 0.00 H new ATOM 0 HA CYS A 11 1.427 2.410 3.951 1.00 0.00 H new ATOM 0 HB2 CYS A 11 0.678 0.474 5.191 1.00 0.00 H new ATOM 0 HB3 CYS A 11 -0.676 1.296 4.441 1.00 0.00 H new ATOM 0 HG CYS A 11 -1.507 -1.081 3.555 1.00 0.00 H new ATOM 180 N LYS A 12 2.889 0.648 1.802 1.00 0.00 N ATOM 181 CA LYS A 12 4.000 -0.226 1.336 1.00 0.00 C ATOM 182 C LYS A 12 4.189 -1.592 2.044 1.00 0.00 C ATOM 183 O LYS A 12 5.135 -2.326 1.764 1.00 0.00 O ATOM 184 CB LYS A 12 5.325 0.555 1.254 1.00 0.00 C ATOM 185 CG LYS A 12 5.702 1.354 2.512 1.00 0.00 C ATOM 186 CD LYS A 12 7.119 1.922 2.437 1.00 0.00 C ATOM 187 CE LYS A 12 8.152 0.880 2.871 1.00 0.00 C ATOM 188 NZ LYS A 12 9.506 1.321 2.513 1.00 0.00 N ATOM 0 H LYS A 12 2.461 1.184 1.047 1.00 0.00 H new ATOM 0 HA LYS A 12 3.672 -0.522 0.340 1.00 0.00 H new ATOM 0 HB2 LYS A 12 6.129 -0.149 1.038 1.00 0.00 H new ATOM 0 HB3 LYS A 12 5.269 1.244 0.411 1.00 0.00 H new ATOM 0 HG2 LYS A 12 4.993 2.170 2.647 1.00 0.00 H new ATOM 0 HG3 LYS A 12 5.617 0.710 3.387 1.00 0.00 H new ATOM 0 HD2 LYS A 12 7.331 2.247 1.418 1.00 0.00 H new ATOM 0 HD3 LYS A 12 7.196 2.803 3.075 1.00 0.00 H new ATOM 0 HE2 LYS A 12 8.087 0.721 3.947 1.00 0.00 H new ATOM 0 HE3 LYS A 12 7.936 -0.076 2.394 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 10.196 0.603 2.814 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 9.568 1.450 1.483 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 9.715 2.222 2.988 1.00 0.00 H new ATOM 202 N ARG A 13 3.098 -2.055 2.646 1.00 0.00 N ATOM 203 CA ARG A 13 3.081 -3.248 3.503 1.00 0.00 C ATOM 204 C ARG A 13 2.558 -4.455 2.722 1.00 0.00 C ATOM 205 O ARG A 13 1.705 -4.342 1.843 1.00 0.00 O ATOM 206 CB ARG A 13 2.215 -2.968 4.735 1.00 0.00 C ATOM 207 CG ARG A 13 3.003 -3.228 6.021 1.00 0.00 C ATOM 208 CD ARG A 13 2.616 -4.551 6.690 1.00 0.00 C ATOM 209 NE ARG A 13 1.488 -4.355 7.623 1.00 0.00 N ATOM 210 CZ ARG A 13 1.574 -3.973 8.904 1.00 0.00 C ATOM 211 NH1 ARG A 13 2.732 -3.681 9.483 1.00 0.00 N ATOM 212 NH2 ARG A 13 0.480 -3.850 9.642 1.00 0.00 N ATOM 0 H ARG A 13 2.185 -1.610 2.554 1.00 0.00 H new ATOM 0 HA ARG A 13 4.094 -3.481 3.831 1.00 0.00 H new ATOM 0 HB2 ARG A 13 1.871 -1.934 4.716 1.00 0.00 H new ATOM 0 HB3 ARG A 13 1.327 -3.600 4.713 1.00 0.00 H new ATOM 0 HG2 ARG A 13 4.069 -3.238 5.794 1.00 0.00 H new ATOM 0 HG3 ARG A 13 2.833 -2.408 6.719 1.00 0.00 H new ATOM 0 HD2 ARG A 13 2.342 -5.282 5.929 1.00 0.00 H new ATOM 0 HD3 ARG A 13 3.473 -4.956 7.228 1.00 0.00 H new ATOM 0 HE ARG A 13 0.552 -4.527 7.256 1.00 0.00 H new ATOM 0 HH11 ARG A 13 3.599 -3.744 8.950 1.00 0.00 H new ATOM 0 HH12 ARG A 13 2.755 -3.394 10.461 1.00 0.00 H new ATOM 0 HH21 ARG A 13 -0.434 -4.047 9.235 1.00 0.00 H new ATOM 0 HH22 ARG A 13 0.553 -3.559 10.617 1.00 0.00 H new ATOM 226 N GLU A 14 3.299 -5.529 2.939 1.00 0.00 N ATOM 227 CA GLU A 14 3.060 -6.839 2.309 1.00 0.00 C ATOM 228 C GLU A 14 1.992 -7.623 3.085 1.00 0.00 C ATOM 229 O GLU A 14 2.108 -7.837 4.289 1.00 0.00 O ATOM 230 CB GLU A 14 4.373 -7.622 2.256 1.00 0.00 C ATOM 231 CG GLU A 14 5.363 -7.004 1.264 1.00 0.00 C ATOM 232 CD GLU A 14 6.734 -7.670 1.384 1.00 0.00 C ATOM 233 OE1 GLU A 14 6.926 -8.707 0.716 1.00 0.00 O ATOM 234 OE2 GLU A 14 7.542 -7.149 2.184 1.00 0.00 O ATOM 0 H GLU A 14 4.102 -5.526 3.568 1.00 0.00 H new ATOM 0 HA GLU A 14 2.693 -6.688 1.294 1.00 0.00 H new ATOM 0 HB2 GLU A 14 4.821 -7.648 3.249 1.00 0.00 H new ATOM 0 HB3 GLU A 14 4.170 -8.654 1.971 1.00 0.00 H new ATOM 0 HG2 GLU A 14 4.986 -7.117 0.248 1.00 0.00 H new ATOM 0 HG3 GLU A 14 5.455 -5.934 1.453 1.00 0.00 H new ATOM 241 N PHE A 15 0.913 -7.907 2.374 1.00 0.00 N ATOM 242 CA PHE A 15 -0.216 -8.680 2.930 1.00 0.00 C ATOM 243 C PHE A 15 -0.399 -10.028 2.216 1.00 0.00 C ATOM 244 O PHE A 15 -0.494 -10.082 0.991 1.00 0.00 O ATOM 245 CB PHE A 15 -1.519 -7.901 2.784 1.00 0.00 C ATOM 246 CG PHE A 15 -1.530 -6.494 3.380 1.00 0.00 C ATOM 247 CD1 PHE A 15 -1.804 -6.343 4.731 1.00 0.00 C ATOM 248 CD2 PHE A 15 -1.382 -5.379 2.563 1.00 0.00 C ATOM 249 CE1 PHE A 15 -1.926 -5.073 5.275 1.00 0.00 C ATOM 250 CE2 PHE A 15 -1.524 -4.108 3.103 1.00 0.00 C ATOM 251 CZ PHE A 15 -1.773 -3.956 4.461 1.00 0.00 C ATOM 0 H PHE A 15 0.783 -7.618 1.405 1.00 0.00 H new ATOM 0 HA PHE A 15 0.018 -8.856 3.980 1.00 0.00 H new ATOM 0 HB2 PHE A 15 -1.757 -7.826 1.723 1.00 0.00 H new ATOM 0 HB3 PHE A 15 -2.318 -8.478 3.250 1.00 0.00 H new ATOM 0 HD1 PHE A 15 -1.922 -7.214 5.359 1.00 0.00 H new ATOM 0 HD2 PHE A 15 -1.158 -5.501 1.514 1.00 0.00 H new ATOM 0 HE1 PHE A 15 -2.139 -4.952 6.327 1.00 0.00 H new ATOM 0 HE2 PHE A 15 -1.441 -3.238 2.468 1.00 0.00 H new ATOM 0 HZ PHE A 15 -1.848 -2.966 4.886 1.00 0.00 H new ATOM 261 N ARG A 16 -0.720 -11.027 3.034 1.00 0.00 N ATOM 262 CA ARG A 16 -0.943 -12.422 2.587 1.00 0.00 C ATOM 263 C ARG A 16 -2.404 -12.675 2.138 1.00 0.00 C ATOM 264 O ARG A 16 -3.086 -13.606 2.560 1.00 0.00 O ATOM 265 CB ARG A 16 -0.543 -13.359 3.731 1.00 0.00 C ATOM 266 CG ARG A 16 0.023 -14.676 3.193 1.00 0.00 C ATOM 267 CD ARG A 16 -0.100 -15.798 4.225 1.00 0.00 C ATOM 268 NE ARG A 16 -1.417 -16.447 4.082 1.00 0.00 N ATOM 269 CZ ARG A 16 -2.010 -17.257 4.962 1.00 0.00 C ATOM 270 NH1 ARG A 16 -1.610 -17.347 6.223 1.00 0.00 N ATOM 271 NH2 ARG A 16 -3.140 -17.866 4.635 1.00 0.00 N ATOM 0 H ARG A 16 -0.837 -10.902 4.039 1.00 0.00 H new ATOM 0 HA ARG A 16 -0.327 -12.615 1.708 1.00 0.00 H new ATOM 0 HB2 ARG A 16 0.200 -12.871 4.362 1.00 0.00 H new ATOM 0 HB3 ARG A 16 -1.410 -13.562 4.359 1.00 0.00 H new ATOM 0 HG2 ARG A 16 -0.507 -14.957 2.283 1.00 0.00 H new ATOM 0 HG3 ARG A 16 1.070 -14.541 2.923 1.00 0.00 H new ATOM 0 HD2 ARG A 16 0.696 -16.529 4.082 1.00 0.00 H new ATOM 0 HD3 ARG A 16 0.013 -15.396 5.232 1.00 0.00 H new ATOM 0 HE ARG A 16 -1.928 -16.257 3.220 1.00 0.00 H new ATOM 0 HH11 ARG A 16 -0.824 -16.786 6.550 1.00 0.00 H new ATOM 0 HH12 ARG A 16 -2.089 -17.978 6.866 1.00 0.00 H new ATOM 0 HH21 ARG A 16 -3.553 -17.715 3.715 1.00 0.00 H new ATOM 0 HH22 ARG A 16 -3.597 -18.486 5.304 1.00 0.00 H new ATOM 285 N SER A 17 -2.904 -11.747 1.325 1.00 0.00 N ATOM 286 CA SER A 17 -4.284 -11.778 0.788 1.00 0.00 C ATOM 287 C SER A 17 -4.407 -10.990 -0.526 1.00 0.00 C ATOM 288 O SER A 17 -3.415 -10.498 -1.056 1.00 0.00 O ATOM 289 CB SER A 17 -5.270 -11.237 1.832 1.00 0.00 C ATOM 290 OG SER A 17 -5.625 -12.272 2.748 1.00 0.00 O ATOM 0 H SER A 17 -2.366 -10.940 1.011 1.00 0.00 H new ATOM 0 HA SER A 17 -4.529 -12.817 0.568 1.00 0.00 H new ATOM 0 HB2 SER A 17 -4.821 -10.402 2.370 1.00 0.00 H new ATOM 0 HB3 SER A 17 -6.163 -10.855 1.338 1.00 0.00 H new ATOM 0 HG SER A 17 -4.877 -12.899 2.839 1.00 0.00 H new ATOM 296 N ALA A 18 -5.628 -10.955 -1.056 1.00 0.00 N ATOM 297 CA ALA A 18 -5.971 -10.172 -2.265 1.00 0.00 C ATOM 298 C ALA A 18 -7.174 -9.234 -2.043 1.00 0.00 C ATOM 299 O ALA A 18 -7.022 -8.016 -2.001 1.00 0.00 O ATOM 300 CB ALA A 18 -6.200 -11.118 -3.449 1.00 0.00 C ATOM 0 H ALA A 18 -6.418 -11.468 -0.665 1.00 0.00 H new ATOM 0 HA ALA A 18 -5.126 -9.522 -2.492 1.00 0.00 H new ATOM 0 HB1 ALA A 18 -6.452 -10.537 -4.336 1.00 0.00 H new ATOM 0 HB2 ALA A 18 -5.293 -11.692 -3.637 1.00 0.00 H new ATOM 0 HB3 ALA A 18 -7.019 -11.799 -3.217 1.00 0.00 H new ATOM 306 N GLN A 19 -8.328 -9.827 -1.735 1.00 0.00 N ATOM 307 CA GLN A 19 -9.589 -9.098 -1.462 1.00 0.00 C ATOM 308 C GLN A 19 -9.496 -8.128 -0.272 1.00 0.00 C ATOM 309 O GLN A 19 -9.825 -6.951 -0.414 1.00 0.00 O ATOM 310 CB GLN A 19 -10.711 -10.114 -1.251 1.00 0.00 C ATOM 311 CG GLN A 19 -11.061 -10.800 -2.577 1.00 0.00 C ATOM 312 CD GLN A 19 -11.494 -12.257 -2.399 1.00 0.00 C ATOM 313 OE1 GLN A 19 -12.018 -12.692 -1.385 1.00 0.00 O ATOM 314 NE2 GLN A 19 -11.198 -13.067 -3.391 1.00 0.00 N ATOM 0 H GLN A 19 -8.425 -10.840 -1.665 1.00 0.00 H new ATOM 0 HA GLN A 19 -9.800 -8.471 -2.329 1.00 0.00 H new ATOM 0 HB2 GLN A 19 -10.403 -10.859 -0.518 1.00 0.00 H new ATOM 0 HB3 GLN A 19 -11.592 -9.615 -0.848 1.00 0.00 H new ATOM 0 HG2 GLN A 19 -11.862 -10.246 -3.066 1.00 0.00 H new ATOM 0 HG3 GLN A 19 -10.196 -10.762 -3.239 1.00 0.00 H new ATOM 0 HE21 GLN A 19 -10.761 -12.700 -4.236 1.00 0.00 H new ATOM 0 HE22 GLN A 19 -11.406 -14.063 -3.316 1.00 0.00 H new ATOM 323 N ALA A 20 -8.821 -8.592 0.782 1.00 0.00 N ATOM 324 CA ALA A 20 -8.466 -7.759 1.949 1.00 0.00 C ATOM 325 C ALA A 20 -7.678 -6.491 1.572 1.00 0.00 C ATOM 326 O ALA A 20 -7.994 -5.436 2.096 1.00 0.00 O ATOM 327 CB ALA A 20 -7.675 -8.584 2.966 1.00 0.00 C ATOM 0 H ALA A 20 -8.501 -9.558 0.857 1.00 0.00 H new ATOM 0 HA ALA A 20 -9.405 -7.426 2.390 1.00 0.00 H new ATOM 0 HB1 ALA A 20 -7.419 -7.959 3.822 1.00 0.00 H new ATOM 0 HB2 ALA A 20 -8.280 -9.427 3.300 1.00 0.00 H new ATOM 0 HB3 ALA A 20 -6.761 -8.955 2.502 1.00 0.00 H new ATOM 333 N LEU A 21 -6.905 -6.560 0.488 1.00 0.00 N ATOM 334 CA LEU A 21 -6.039 -5.464 0.001 1.00 0.00 C ATOM 335 C LEU A 21 -6.771 -4.465 -0.897 1.00 0.00 C ATOM 336 O LEU A 21 -6.592 -3.270 -0.708 1.00 0.00 O ATOM 337 CB LEU A 21 -4.837 -5.979 -0.790 1.00 0.00 C ATOM 338 CG LEU A 21 -3.745 -6.597 0.078 1.00 0.00 C ATOM 339 CD1 LEU A 21 -4.181 -7.932 0.674 1.00 0.00 C ATOM 340 CD2 LEU A 21 -2.498 -6.785 -0.774 1.00 0.00 C ATOM 0 H LEU A 21 -6.856 -7.395 -0.096 1.00 0.00 H new ATOM 0 HA LEU A 21 -5.713 -4.964 0.913 1.00 0.00 H new ATOM 0 HB2 LEU A 21 -5.180 -6.722 -1.510 1.00 0.00 H new ATOM 0 HB3 LEU A 21 -4.410 -5.155 -1.362 1.00 0.00 H new ATOM 0 HG LEU A 21 -3.539 -5.926 0.912 1.00 0.00 H new ATOM 0 HD11 LEU A 21 -3.375 -8.338 1.285 1.00 0.00 H new ATOM 0 HD12 LEU A 21 -5.066 -7.783 1.293 1.00 0.00 H new ATOM 0 HD13 LEU A 21 -4.414 -8.630 -0.130 1.00 0.00 H new ATOM 0 HD21 LEU A 21 -1.707 -7.226 -0.168 1.00 0.00 H new ATOM 0 HD22 LEU A 21 -2.725 -7.445 -1.611 1.00 0.00 H new ATOM 0 HD23 LEU A 21 -2.168 -5.818 -1.154 1.00 0.00 H new ATOM 352 N GLY A 22 -7.574 -4.972 -1.844 1.00 0.00 N ATOM 353 CA GLY A 22 -8.461 -4.119 -2.670 1.00 0.00 C ATOM 354 C GLY A 22 -9.326 -3.206 -1.779 1.00 0.00 C ATOM 355 O GLY A 22 -9.207 -1.983 -1.835 1.00 0.00 O ATOM 0 H GLY A 22 -7.632 -5.967 -2.062 1.00 0.00 H new ATOM 0 HA2 GLY A 22 -7.861 -3.511 -3.347 1.00 0.00 H new ATOM 0 HA3 GLY A 22 -9.103 -4.746 -3.288 1.00 0.00 H new ATOM 359 N GLY A 23 -9.953 -3.859 -0.792 1.00 0.00 N ATOM 360 CA GLY A 23 -10.713 -3.169 0.272 1.00 0.00 C ATOM 361 C GLY A 23 -9.838 -2.261 1.155 1.00 0.00 C ATOM 362 O GLY A 23 -10.188 -1.107 1.389 1.00 0.00 O ATOM 0 H GLY A 23 -9.951 -4.875 -0.704 1.00 0.00 H new ATOM 0 HA2 GLY A 23 -11.501 -2.570 -0.184 1.00 0.00 H new ATOM 0 HA3 GLY A 23 -11.202 -3.913 0.901 1.00 0.00 H new ATOM 366 N HIS A 24 -8.637 -2.737 1.498 1.00 0.00 N ATOM 367 CA HIS A 24 -7.784 -2.048 2.452 1.00 0.00 C ATOM 368 C HIS A 24 -7.203 -0.791 1.805 1.00 0.00 C ATOM 369 O HIS A 24 -6.992 0.218 2.477 1.00 0.00 O ATOM 370 CB HIS A 24 -6.704 -2.989 2.992 1.00 0.00 C ATOM 371 CG HIS A 24 -5.567 -2.282 3.690 1.00 0.00 C ATOM 372 ND1 HIS A 24 -5.212 -2.547 5.001 1.00 0.00 N ATOM 373 CD2 HIS A 24 -4.709 -1.319 3.246 1.00 0.00 C ATOM 374 CE1 HIS A 24 -4.186 -1.772 5.321 1.00 0.00 C ATOM 375 NE2 HIS A 24 -3.877 -1.012 4.232 1.00 0.00 N ATOM 0 H HIS A 24 -8.239 -3.599 1.125 1.00 0.00 H new ATOM 0 HA HIS A 24 -8.374 -1.733 3.312 1.00 0.00 H new ATOM 0 HB2 HIS A 24 -7.163 -3.691 3.688 1.00 0.00 H new ATOM 0 HB3 HIS A 24 -6.301 -3.575 2.166 1.00 0.00 H new ATOM 0 HD1 HIS A 24 -5.663 -3.224 5.616 1.00 0.00 H new ATOM 0 HD2 HIS A 24 -4.708 -0.881 2.259 1.00 0.00 H new ATOM 0 HE1 HIS A 24 -3.683 -1.747 6.276 1.00 0.00 H new ATOM 383 N MET A 25 -6.880 -0.878 0.512 1.00 0.00 N ATOM 384 CA MET A 25 -6.429 0.245 -0.335 1.00 0.00 C ATOM 385 C MET A 25 -7.523 1.310 -0.508 1.00 0.00 C ATOM 386 O MET A 25 -7.234 2.504 -0.494 1.00 0.00 O ATOM 387 CB MET A 25 -5.998 -0.299 -1.702 1.00 0.00 C ATOM 388 CG MET A 25 -4.755 0.409 -2.252 1.00 0.00 C ATOM 389 SD MET A 25 -5.053 2.004 -3.092 1.00 0.00 S ATOM 390 CE MET A 25 -4.827 1.452 -4.769 1.00 0.00 C ATOM 0 H MET A 25 -6.925 -1.760 0.002 1.00 0.00 H new ATOM 0 HA MET A 25 -5.586 0.728 0.158 1.00 0.00 H new ATOM 0 HB2 MET A 25 -5.796 -1.367 -1.617 1.00 0.00 H new ATOM 0 HB3 MET A 25 -6.819 -0.186 -2.410 1.00 0.00 H new ATOM 0 HG2 MET A 25 -4.062 0.578 -1.428 1.00 0.00 H new ATOM 0 HG3 MET A 25 -4.259 -0.262 -2.953 1.00 0.00 H new ATOM 0 HE1 MET A 25 -4.969 2.291 -5.450 1.00 0.00 H new ATOM 0 HE2 MET A 25 -3.819 1.054 -4.888 1.00 0.00 H new ATOM 0 HE3 MET A 25 -5.554 0.673 -4.997 1.00 0.00 H new ATOM 400 N ASN A 26 -8.770 0.854 -0.625 1.00 0.00 N ATOM 401 CA ASN A 26 -9.951 1.737 -0.675 1.00 0.00 C ATOM 402 C ASN A 26 -10.185 2.503 0.643 1.00 0.00 C ATOM 403 O ASN A 26 -10.611 3.653 0.608 1.00 0.00 O ATOM 404 CB ASN A 26 -11.182 0.916 -1.070 1.00 0.00 C ATOM 405 CG ASN A 26 -12.335 1.815 -1.525 1.00 0.00 C ATOM 406 OD1 ASN A 26 -13.244 2.155 -0.785 1.00 0.00 O ATOM 407 ND2 ASN A 26 -12.337 2.167 -2.792 1.00 0.00 N ATOM 0 H ASN A 26 -8.997 -0.138 -0.688 1.00 0.00 H new ATOM 0 HA ASN A 26 -9.765 2.501 -1.430 1.00 0.00 H new ATOM 0 HB2 ASN A 26 -10.919 0.227 -1.872 1.00 0.00 H new ATOM 0 HB3 ASN A 26 -11.504 0.311 -0.223 1.00 0.00 H new ATOM 0 HD21 ASN A 26 -13.103 2.729 -3.164 1.00 0.00 H new ATOM 0 HD22 ASN A 26 -11.573 1.878 -3.403 1.00 0.00 H new ATOM 414 N VAL A 27 -9.885 1.864 1.779 1.00 0.00 N ATOM 415 CA VAL A 27 -9.940 2.529 3.101 1.00 0.00 C ATOM 416 C VAL A 27 -8.881 3.640 3.307 1.00 0.00 C ATOM 417 O VAL A 27 -8.892 4.310 4.338 1.00 0.00 O ATOM 418 CB VAL A 27 -10.012 1.483 4.239 1.00 0.00 C ATOM 419 CG1 VAL A 27 -8.671 1.030 4.833 1.00 0.00 C ATOM 420 CG2 VAL A 27 -10.957 1.963 5.341 1.00 0.00 C ATOM 0 H VAL A 27 -9.600 0.885 1.817 1.00 0.00 H new ATOM 0 HA VAL A 27 -10.872 3.093 3.135 1.00 0.00 H new ATOM 0 HB VAL A 27 -10.402 0.586 3.758 1.00 0.00 H new ATOM 0 HG11 VAL A 27 -8.851 0.298 5.620 1.00 0.00 H new ATOM 0 HG12 VAL A 27 -8.060 0.579 4.051 1.00 0.00 H new ATOM 0 HG13 VAL A 27 -8.149 1.891 5.251 1.00 0.00 H new ATOM 0 HG21 VAL A 27 -10.998 1.218 6.135 1.00 0.00 H new ATOM 0 HG22 VAL A 27 -10.593 2.906 5.747 1.00 0.00 H new ATOM 0 HG23 VAL A 27 -11.955 2.108 4.927 1.00 0.00 H new ATOM 430 N HIS A 28 -7.882 3.715 2.420 1.00 0.00 N ATOM 431 CA HIS A 28 -6.855 4.740 2.480 1.00 0.00 C ATOM 432 C HIS A 28 -7.495 6.119 2.301 1.00 0.00 C ATOM 433 O HIS A 28 -8.682 6.221 1.993 1.00 0.00 O ATOM 434 CB HIS A 28 -5.750 4.463 1.458 1.00 0.00 C ATOM 435 CG HIS A 28 -4.883 3.274 1.799 1.00 0.00 C ATOM 436 ND1 HIS A 28 -4.673 2.849 3.099 1.00 0.00 N ATOM 437 CD2 HIS A 28 -4.179 2.427 0.996 1.00 0.00 C ATOM 438 CE1 HIS A 28 -3.874 1.791 3.067 1.00 0.00 C ATOM 439 NE2 HIS A 28 -3.569 1.532 1.764 1.00 0.00 N ATOM 0 H HIS A 28 -7.770 3.063 1.644 1.00 0.00 H new ATOM 0 HA HIS A 28 -6.377 4.723 3.459 1.00 0.00 H new ATOM 0 HB2 HIS A 28 -6.205 4.300 0.481 1.00 0.00 H new ATOM 0 HB3 HIS A 28 -5.119 5.347 1.372 1.00 0.00 H new ATOM 0 HD2 HIS A 28 -4.126 2.476 -0.082 1.00 0.00 H new ATOM 0 HE1 HIS A 28 -3.526 1.232 3.923 1.00 0.00 H new ATOM 0 HE2 HIS A 28 -2.971 0.775 1.433 1.00 0.00 H new