USER MOD reduce.3.24.130724 H: found=0, std=0, add=178, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 175 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 174:sc= -0.15 USER MOD Set 1.2: A 11 CYS SG : rot 150:sc= -2.02 USER MOD Set 1.3: A 24 HIS : no HE2:sc= -5.63 X(o=-9.5,f=-9.9!) USER MOD Set 1.4: A 28 HIS : no HE2:sc= -1.69 K(o=-9.5,f=-19!) USER MOD Single : A 5 SER OG : rot 34:sc= 0.11 USER MOD Single : A 6 TYR OH : rot 180:sc= 0 USER MOD Single : A 7 THR OG1 : rot -56:sc= 0.037 USER MOD Single : A 9 SER OG : rot 180:sc= 0 USER MOD Single : A 12 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 17 SER OG : rot 37:sc= 0.0756 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 X(o=0,f=-0.42) USER MOD ----------------------------------------------------------------- ATOM 83 N SER A 5 8.583 -8.863 1.958 1.00 0.00 N ATOM 84 CA SER A 5 7.528 -8.155 2.724 1.00 0.00 C ATOM 85 C SER A 5 7.148 -6.813 2.080 1.00 0.00 C ATOM 86 O SER A 5 8.007 -6.060 1.625 1.00 0.00 O ATOM 87 CB SER A 5 8.025 -7.862 4.141 1.00 0.00 C ATOM 88 OG SER A 5 8.411 -9.077 4.793 1.00 0.00 O ATOM 0 HA SER A 5 6.654 -8.806 2.734 1.00 0.00 H new ATOM 0 HB2 SER A 5 8.872 -7.177 4.102 1.00 0.00 H new ATOM 0 HB3 SER A 5 7.241 -7.367 4.714 1.00 0.00 H new ATOM 0 HG SER A 5 8.795 -9.693 4.135 1.00 0.00 H new ATOM 94 N TYR A 6 5.852 -6.539 2.104 1.00 0.00 N ATOM 95 CA TYR A 6 5.307 -5.248 1.639 1.00 0.00 C ATOM 96 C TYR A 6 5.116 -4.256 2.791 1.00 0.00 C ATOM 97 O TYR A 6 4.849 -4.630 3.933 1.00 0.00 O ATOM 98 CB TYR A 6 3.972 -5.444 0.923 1.00 0.00 C ATOM 99 CG TYR A 6 4.124 -6.087 -0.454 1.00 0.00 C ATOM 100 CD1 TYR A 6 4.429 -5.278 -1.540 1.00 0.00 C ATOM 101 CD2 TYR A 6 3.683 -7.389 -0.662 1.00 0.00 C ATOM 102 CE1 TYR A 6 4.267 -5.752 -2.833 1.00 0.00 C ATOM 103 CE2 TYR A 6 3.507 -7.862 -1.955 1.00 0.00 C ATOM 104 CZ TYR A 6 3.797 -7.041 -3.039 1.00 0.00 C ATOM 105 OH TYR A 6 3.583 -7.474 -4.306 1.00 0.00 O ATOM 0 H TYR A 6 5.144 -7.191 2.441 1.00 0.00 H new ATOM 0 HA TYR A 6 6.038 -4.835 0.944 1.00 0.00 H new ATOM 0 HB2 TYR A 6 3.323 -6.066 1.539 1.00 0.00 H new ATOM 0 HB3 TYR A 6 3.478 -4.478 0.815 1.00 0.00 H new ATOM 0 HD1 TYR A 6 4.794 -4.275 -1.377 1.00 0.00 H new ATOM 0 HD2 TYR A 6 3.478 -8.032 0.181 1.00 0.00 H new ATOM 0 HE1 TYR A 6 4.506 -5.121 -3.676 1.00 0.00 H new ATOM 0 HE2 TYR A 6 3.145 -8.866 -2.119 1.00 0.00 H new ATOM 0 HH TYR A 6 3.255 -8.397 -4.285 1.00 0.00 H new ATOM 115 N THR A 7 5.271 -2.993 2.422 1.00 0.00 N ATOM 116 CA THR A 7 5.135 -1.835 3.329 1.00 0.00 C ATOM 117 C THR A 7 4.209 -0.773 2.725 1.00 0.00 C ATOM 118 O THR A 7 4.162 -0.605 1.506 1.00 0.00 O ATOM 119 CB THR A 7 6.548 -1.335 3.698 1.00 0.00 C ATOM 120 OG1 THR A 7 7.068 -2.273 4.641 1.00 0.00 O ATOM 121 CG2 THR A 7 6.655 0.079 4.287 1.00 0.00 C ATOM 0 H THR A 7 5.500 -2.726 1.465 1.00 0.00 H new ATOM 0 HA THR A 7 4.646 -2.117 4.261 1.00 0.00 H new ATOM 0 HB THR A 7 7.107 -1.266 2.765 1.00 0.00 H new ATOM 0 HG1 THR A 7 6.454 -2.347 5.401 1.00 0.00 H new ATOM 0 HG21 THR A 7 7.699 0.306 4.502 1.00 0.00 H new ATOM 0 HG22 THR A 7 6.267 0.802 3.570 1.00 0.00 H new ATOM 0 HG23 THR A 7 6.075 0.134 5.208 1.00 0.00 H new ATOM 129 N CYS A 8 3.512 -0.052 3.603 1.00 0.00 N ATOM 130 CA CYS A 8 2.672 1.052 3.171 1.00 0.00 C ATOM 131 C CYS A 8 3.520 2.325 3.166 1.00 0.00 C ATOM 132 O CYS A 8 4.194 2.629 4.148 1.00 0.00 O ATOM 133 CB CYS A 8 1.430 1.194 4.052 1.00 0.00 C ATOM 134 SG CYS A 8 0.448 2.645 3.515 1.00 0.00 S ATOM 0 H CYS A 8 3.515 -0.215 4.610 1.00 0.00 H new ATOM 0 HA CYS A 8 2.301 0.861 2.164 1.00 0.00 H new ATOM 0 HB2 CYS A 8 0.824 0.290 3.990 1.00 0.00 H new ATOM 0 HB3 CYS A 8 1.724 1.309 5.095 1.00 0.00 H new ATOM 0 HG CYS A 8 -0.665 2.688 4.186 1.00 0.00 H new ATOM 139 N SER A 9 3.560 2.984 2.012 1.00 0.00 N ATOM 140 CA SER A 9 4.210 4.309 1.858 1.00 0.00 C ATOM 141 C SER A 9 3.393 5.507 2.387 1.00 0.00 C ATOM 142 O SER A 9 3.526 6.637 1.918 1.00 0.00 O ATOM 143 CB SER A 9 4.591 4.533 0.390 1.00 0.00 C ATOM 144 OG SER A 9 5.526 3.534 -0.023 1.00 0.00 O ATOM 0 H SER A 9 3.147 2.627 1.150 1.00 0.00 H new ATOM 0 HA SER A 9 5.098 4.273 2.489 1.00 0.00 H new ATOM 0 HB2 SER A 9 3.700 4.493 -0.237 1.00 0.00 H new ATOM 0 HB3 SER A 9 5.025 5.525 0.264 1.00 0.00 H new ATOM 0 HG SER A 9 5.766 3.679 -0.962 1.00 0.00 H new ATOM 150 N PHE A 10 2.544 5.230 3.375 1.00 0.00 N ATOM 151 CA PHE A 10 1.706 6.243 4.051 1.00 0.00 C ATOM 152 C PHE A 10 1.843 6.221 5.582 1.00 0.00 C ATOM 153 O PHE A 10 2.046 7.263 6.201 1.00 0.00 O ATOM 154 CB PHE A 10 0.240 6.032 3.660 1.00 0.00 C ATOM 155 CG PHE A 10 -0.416 7.308 3.139 1.00 0.00 C ATOM 156 CD1 PHE A 10 -1.088 8.156 4.012 1.00 0.00 C ATOM 157 CD2 PHE A 10 -0.432 7.560 1.772 1.00 0.00 C ATOM 158 CE1 PHE A 10 -1.792 9.246 3.513 1.00 0.00 C ATOM 159 CE2 PHE A 10 -1.135 8.650 1.275 1.00 0.00 C ATOM 160 CZ PHE A 10 -1.818 9.492 2.145 1.00 0.00 C ATOM 0 H PHE A 10 2.410 4.287 3.740 1.00 0.00 H new ATOM 0 HA PHE A 10 2.057 7.220 3.720 1.00 0.00 H new ATOM 0 HB2 PHE A 10 0.179 5.258 2.895 1.00 0.00 H new ATOM 0 HB3 PHE A 10 -0.315 5.669 4.525 1.00 0.00 H new ATOM 0 HD1 PHE A 10 -1.063 7.968 5.075 1.00 0.00 H new ATOM 0 HD2 PHE A 10 0.102 6.908 1.096 1.00 0.00 H new ATOM 0 HE1 PHE A 10 -2.319 9.903 4.189 1.00 0.00 H new ATOM 0 HE2 PHE A 10 -1.151 8.843 0.213 1.00 0.00 H new ATOM 0 HZ PHE A 10 -2.369 10.337 1.758 1.00 0.00 H new ATOM 170 N CYS A 11 1.718 5.028 6.167 1.00 0.00 N ATOM 171 CA CYS A 11 1.768 4.850 7.608 1.00 0.00 C ATOM 172 C CYS A 11 2.960 3.949 7.941 1.00 0.00 C ATOM 173 O CYS A 11 3.188 3.618 9.102 1.00 0.00 O ATOM 174 CB CYS A 11 0.456 4.283 8.155 1.00 0.00 C ATOM 175 SG CYS A 11 0.285 2.527 7.671 1.00 0.00 S ATOM 0 H CYS A 11 1.579 4.161 5.648 1.00 0.00 H new ATOM 0 HA CYS A 11 1.899 5.818 8.091 1.00 0.00 H new ATOM 0 HB2 CYS A 11 0.436 4.373 9.241 1.00 0.00 H new ATOM 0 HB3 CYS A 11 -0.387 4.858 7.772 1.00 0.00 H new ATOM 0 HG CYS A 11 -0.399 1.892 8.576 1.00 0.00 H new ATOM 180 N LYS A 12 3.823 3.628 6.968 1.00 0.00 N ATOM 181 CA LYS A 12 5.010 2.744 7.106 1.00 0.00 C ATOM 182 C LYS A 12 4.758 1.331 7.691 1.00 0.00 C ATOM 183 O LYS A 12 5.659 0.669 8.208 1.00 0.00 O ATOM 184 CB LYS A 12 6.115 3.502 7.862 1.00 0.00 C ATOM 185 CG LYS A 12 7.530 3.129 7.403 1.00 0.00 C ATOM 186 CD LYS A 12 7.902 3.690 6.023 1.00 0.00 C ATOM 187 CE LYS A 12 8.099 5.210 6.043 1.00 0.00 C ATOM 188 NZ LYS A 12 8.528 5.714 4.730 1.00 0.00 N ATOM 0 H LYS A 12 3.717 3.987 6.019 1.00 0.00 H new ATOM 0 HA LYS A 12 5.328 2.514 6.089 1.00 0.00 H new ATOM 0 HB2 LYS A 12 5.968 4.574 7.728 1.00 0.00 H new ATOM 0 HB3 LYS A 12 6.021 3.298 8.929 1.00 0.00 H new ATOM 0 HG2 LYS A 12 8.248 3.492 8.138 1.00 0.00 H new ATOM 0 HG3 LYS A 12 7.620 2.043 7.380 1.00 0.00 H new ATOM 0 HD2 LYS A 12 8.818 3.212 5.675 1.00 0.00 H new ATOM 0 HD3 LYS A 12 7.119 3.437 5.308 1.00 0.00 H new ATOM 0 HE2 LYS A 12 7.167 5.695 6.334 1.00 0.00 H new ATOM 0 HE3 LYS A 12 8.843 5.472 6.795 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 8.652 6.745 4.778 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 9.430 5.269 4.465 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 7.806 5.485 4.017 1.00 0.00 H new ATOM 202 N ARG A 13 3.546 0.820 7.479 1.00 0.00 N ATOM 203 CA ARG A 13 3.126 -0.539 7.891 1.00 0.00 C ATOM 204 C ARG A 13 3.890 -1.676 7.193 1.00 0.00 C ATOM 205 O ARG A 13 4.455 -1.487 6.118 1.00 0.00 O ATOM 206 CB ARG A 13 1.634 -0.692 7.612 1.00 0.00 C ATOM 207 CG ARG A 13 0.797 -0.699 8.890 1.00 0.00 C ATOM 208 CD ARG A 13 0.828 -2.053 9.595 1.00 0.00 C ATOM 209 NE ARG A 13 -0.038 -1.956 10.781 1.00 0.00 N ATOM 210 CZ ARG A 13 -0.407 -2.951 11.589 1.00 0.00 C ATOM 211 NH1 ARG A 13 -0.089 -4.218 11.354 1.00 0.00 N ATOM 212 NH2 ARG A 13 -1.183 -2.687 12.629 1.00 0.00 N ATOM 0 H ARG A 13 2.807 1.341 7.008 1.00 0.00 H new ATOM 0 HA ARG A 13 3.355 -0.629 8.953 1.00 0.00 H new ATOM 0 HB2 ARG A 13 1.303 0.123 6.969 1.00 0.00 H new ATOM 0 HB3 ARG A 13 1.463 -1.619 7.065 1.00 0.00 H new ATOM 0 HG2 ARG A 13 1.167 0.070 9.568 1.00 0.00 H new ATOM 0 HG3 ARG A 13 -0.234 -0.441 8.648 1.00 0.00 H new ATOM 0 HD2 ARG A 13 0.477 -2.840 8.928 1.00 0.00 H new ATOM 0 HD3 ARG A 13 1.847 -2.311 9.885 1.00 0.00 H new ATOM 0 HE ARG A 13 -0.394 -1.028 11.010 1.00 0.00 H new ATOM 0 HH11 ARG A 13 0.459 -4.462 10.529 1.00 0.00 H new ATOM 0 HH12 ARG A 13 -0.392 -4.948 11.999 1.00 0.00 H new ATOM 0 HH21 ARG A 13 -1.492 -1.731 12.805 1.00 0.00 H new ATOM 0 HH22 ARG A 13 -1.472 -3.440 13.254 1.00 0.00 H new ATOM 226 N GLU A 14 3.863 -2.853 7.814 1.00 0.00 N ATOM 227 CA GLU A 14 4.544 -4.059 7.295 1.00 0.00 C ATOM 228 C GLU A 14 3.610 -5.281 7.203 1.00 0.00 C ATOM 229 O GLU A 14 2.853 -5.561 8.133 1.00 0.00 O ATOM 230 CB GLU A 14 5.813 -4.343 8.118 1.00 0.00 C ATOM 231 CG GLU A 14 5.582 -4.596 9.618 1.00 0.00 C ATOM 232 CD GLU A 14 5.494 -6.075 10.024 1.00 0.00 C ATOM 233 OE1 GLU A 14 5.206 -6.933 9.157 1.00 0.00 O ATOM 234 OE2 GLU A 14 5.751 -6.328 11.221 1.00 0.00 O ATOM 0 H GLU A 14 3.370 -3.008 8.693 1.00 0.00 H new ATOM 0 HA GLU A 14 4.845 -3.857 6.267 1.00 0.00 H new ATOM 0 HB2 GLU A 14 6.315 -5.212 7.693 1.00 0.00 H new ATOM 0 HB3 GLU A 14 6.493 -3.498 8.010 1.00 0.00 H new ATOM 0 HG2 GLU A 14 6.392 -4.129 10.178 1.00 0.00 H new ATOM 0 HG3 GLU A 14 4.660 -4.098 9.917 1.00 0.00 H new ATOM 241 N PHE A 15 3.687 -5.938 6.049 1.00 0.00 N ATOM 242 CA PHE A 15 2.911 -7.152 5.695 1.00 0.00 C ATOM 243 C PHE A 15 3.410 -7.858 4.423 1.00 0.00 C ATOM 244 O PHE A 15 3.293 -7.364 3.308 1.00 0.00 O ATOM 245 CB PHE A 15 1.400 -6.886 5.560 1.00 0.00 C ATOM 246 CG PHE A 15 1.007 -5.494 5.043 1.00 0.00 C ATOM 247 CD1 PHE A 15 1.637 -4.919 3.941 1.00 0.00 C ATOM 248 CD2 PHE A 15 0.346 -4.670 5.944 1.00 0.00 C ATOM 249 CE1 PHE A 15 1.705 -3.541 3.805 1.00 0.00 C ATOM 250 CE2 PHE A 15 0.387 -3.293 5.795 1.00 0.00 C ATOM 251 CZ PHE A 15 1.095 -2.726 4.743 1.00 0.00 C ATOM 0 H PHE A 15 4.310 -5.639 5.299 1.00 0.00 H new ATOM 0 HA PHE A 15 3.078 -7.818 6.542 1.00 0.00 H new ATOM 0 HB2 PHE A 15 0.978 -7.634 4.889 1.00 0.00 H new ATOM 0 HB3 PHE A 15 0.936 -7.034 6.535 1.00 0.00 H new ATOM 0 HD1 PHE A 15 2.077 -5.553 3.185 1.00 0.00 H new ATOM 0 HD2 PHE A 15 -0.203 -5.105 6.766 1.00 0.00 H new ATOM 0 HE1 PHE A 15 2.232 -3.105 2.970 1.00 0.00 H new ATOM 0 HE2 PHE A 15 -0.133 -2.659 6.498 1.00 0.00 H new ATOM 0 HZ PHE A 15 1.169 -1.652 4.657 1.00 0.00 H new ATOM 261 N ARG A 16 4.056 -8.999 4.617 1.00 0.00 N ATOM 262 CA ARG A 16 4.422 -9.888 3.487 1.00 0.00 C ATOM 263 C ARG A 16 3.215 -10.477 2.722 1.00 0.00 C ATOM 264 O ARG A 16 3.290 -10.728 1.522 1.00 0.00 O ATOM 265 CB ARG A 16 5.398 -10.976 3.955 1.00 0.00 C ATOM 266 CG ARG A 16 4.826 -11.946 4.990 1.00 0.00 C ATOM 267 CD ARG A 16 5.914 -12.913 5.461 1.00 0.00 C ATOM 268 NE ARG A 16 5.298 -14.106 6.067 1.00 0.00 N ATOM 269 CZ ARG A 16 4.802 -15.158 5.406 1.00 0.00 C ATOM 270 NH1 ARG A 16 4.951 -15.306 4.097 1.00 0.00 N ATOM 271 NH2 ARG A 16 4.244 -16.155 6.077 1.00 0.00 N ATOM 0 H ARG A 16 4.343 -9.343 5.534 1.00 0.00 H new ATOM 0 HA ARG A 16 4.925 -9.258 2.753 1.00 0.00 H new ATOM 0 HB2 ARG A 16 5.729 -11.546 3.087 1.00 0.00 H new ATOM 0 HB3 ARG A 16 6.281 -10.496 4.376 1.00 0.00 H new ATOM 0 HG2 ARG A 16 4.429 -11.391 5.840 1.00 0.00 H new ATOM 0 HG3 ARG A 16 3.995 -12.504 4.557 1.00 0.00 H new ATOM 0 HD2 ARG A 16 6.542 -13.205 4.619 1.00 0.00 H new ATOM 0 HD3 ARG A 16 6.562 -12.420 6.186 1.00 0.00 H new ATOM 0 HE ARG A 16 5.245 -14.132 7.085 1.00 0.00 H new ATOM 0 HH11 ARG A 16 5.458 -14.604 3.559 1.00 0.00 H new ATOM 0 HH12 ARG A 16 4.558 -16.122 3.628 1.00 0.00 H new ATOM 0 HH21 ARG A 16 4.193 -16.119 7.095 1.00 0.00 H new ATOM 0 HH22 ARG A 16 3.865 -16.958 5.575 1.00 0.00 H new ATOM 285 N SER A 17 2.077 -10.567 3.412 1.00 0.00 N ATOM 286 CA SER A 17 0.836 -11.180 2.899 1.00 0.00 C ATOM 287 C SER A 17 -0.123 -10.172 2.250 1.00 0.00 C ATOM 288 O SER A 17 -0.641 -9.249 2.880 1.00 0.00 O ATOM 289 CB SER A 17 0.131 -11.945 4.028 1.00 0.00 C ATOM 290 OG SER A 17 -0.082 -11.096 5.162 1.00 0.00 O ATOM 0 H SER A 17 1.983 -10.211 4.363 1.00 0.00 H new ATOM 0 HA SER A 17 1.128 -11.869 2.106 1.00 0.00 H new ATOM 0 HB2 SER A 17 -0.825 -12.330 3.671 1.00 0.00 H new ATOM 0 HB3 SER A 17 0.732 -12.806 4.320 1.00 0.00 H new ATOM 0 HG SER A 17 -0.304 -10.192 4.857 1.00 0.00 H new ATOM 296 N ALA A 18 -0.468 -10.491 1.003 1.00 0.00 N ATOM 297 CA ALA A 18 -1.409 -9.707 0.169 1.00 0.00 C ATOM 298 C ALA A 18 -2.764 -9.387 0.825 1.00 0.00 C ATOM 299 O ALA A 18 -3.229 -8.249 0.738 1.00 0.00 O ATOM 300 CB ALA A 18 -1.632 -10.435 -1.159 1.00 0.00 C ATOM 0 H ALA A 18 -0.101 -11.314 0.526 1.00 0.00 H new ATOM 0 HA ALA A 18 -0.933 -8.738 0.021 1.00 0.00 H new ATOM 0 HB1 ALA A 18 -2.324 -9.862 -1.776 1.00 0.00 H new ATOM 0 HB2 ALA A 18 -0.681 -10.539 -1.681 1.00 0.00 H new ATOM 0 HB3 ALA A 18 -2.050 -11.423 -0.967 1.00 0.00 H new ATOM 306 N GLN A 19 -3.290 -10.333 1.610 1.00 0.00 N ATOM 307 CA GLN A 19 -4.539 -10.159 2.391 1.00 0.00 C ATOM 308 C GLN A 19 -4.502 -8.936 3.327 1.00 0.00 C ATOM 309 O GLN A 19 -5.383 -8.080 3.247 1.00 0.00 O ATOM 310 CB GLN A 19 -4.847 -11.425 3.205 1.00 0.00 C ATOM 311 CG GLN A 19 -5.283 -12.597 2.318 1.00 0.00 C ATOM 312 CD GLN A 19 -5.457 -13.884 3.128 1.00 0.00 C ATOM 313 OE1 GLN A 19 -4.505 -14.585 3.437 1.00 0.00 O ATOM 314 NE2 GLN A 19 -6.675 -14.209 3.504 1.00 0.00 N ATOM 0 H GLN A 19 -2.864 -11.252 1.728 1.00 0.00 H new ATOM 0 HA GLN A 19 -5.332 -9.983 1.664 1.00 0.00 H new ATOM 0 HB2 GLN A 19 -3.963 -11.712 3.774 1.00 0.00 H new ATOM 0 HB3 GLN A 19 -5.634 -11.207 3.927 1.00 0.00 H new ATOM 0 HG2 GLN A 19 -6.222 -12.349 1.822 1.00 0.00 H new ATOM 0 HG3 GLN A 19 -4.542 -12.757 1.535 1.00 0.00 H new ATOM 0 HE21 GLN A 19 -7.464 -13.618 3.242 1.00 0.00 H new ATOM 0 HE22 GLN A 19 -6.830 -15.052 4.058 1.00 0.00 H new ATOM 323 N ALA A 20 -3.350 -8.741 3.973 1.00 0.00 N ATOM 324 CA ALA A 20 -3.113 -7.613 4.894 1.00 0.00 C ATOM 325 C ALA A 20 -2.578 -6.337 4.214 1.00 0.00 C ATOM 326 O ALA A 20 -2.509 -5.291 4.850 1.00 0.00 O ATOM 327 CB ALA A 20 -2.164 -8.079 6.000 1.00 0.00 C ATOM 0 H ALA A 20 -2.547 -9.362 3.875 1.00 0.00 H new ATOM 0 HA ALA A 20 -4.080 -7.323 5.305 1.00 0.00 H new ATOM 0 HB1 ALA A 20 -1.978 -7.256 6.690 1.00 0.00 H new ATOM 0 HB2 ALA A 20 -2.616 -8.911 6.540 1.00 0.00 H new ATOM 0 HB3 ALA A 20 -1.221 -8.402 5.558 1.00 0.00 H new ATOM 333 N LEU A 21 -2.349 -6.407 2.902 1.00 0.00 N ATOM 334 CA LEU A 21 -1.851 -5.281 2.082 1.00 0.00 C ATOM 335 C LEU A 21 -3.028 -4.583 1.370 1.00 0.00 C ATOM 336 O LEU A 21 -3.304 -3.414 1.635 1.00 0.00 O ATOM 337 CB LEU A 21 -0.868 -5.824 1.033 1.00 0.00 C ATOM 338 CG LEU A 21 0.218 -4.889 0.474 1.00 0.00 C ATOM 339 CD1 LEU A 21 0.645 -5.440 -0.886 1.00 0.00 C ATOM 340 CD2 LEU A 21 -0.142 -3.402 0.352 1.00 0.00 C ATOM 0 H LEU A 21 -2.504 -7.258 2.362 1.00 0.00 H new ATOM 0 HA LEU A 21 -1.349 -4.559 2.726 1.00 0.00 H new ATOM 0 HB2 LEU A 21 -0.366 -6.688 1.469 1.00 0.00 H new ATOM 0 HB3 LEU A 21 -1.455 -6.188 0.190 1.00 0.00 H new ATOM 0 HG LEU A 21 1.022 -4.890 1.210 1.00 0.00 H new ATOM 0 HD11 LEU A 21 1.417 -4.799 -1.312 1.00 0.00 H new ATOM 0 HD12 LEU A 21 1.039 -6.449 -0.762 1.00 0.00 H new ATOM 0 HD13 LEU A 21 -0.215 -5.466 -1.555 1.00 0.00 H new ATOM 0 HD21 LEU A 21 0.708 -2.854 -0.054 1.00 0.00 H new ATOM 0 HD22 LEU A 21 -0.998 -3.288 -0.313 1.00 0.00 H new ATOM 0 HD23 LEU A 21 -0.392 -3.006 1.336 1.00 0.00 H new ATOM 352 N GLY A 22 -3.770 -5.352 0.552 1.00 0.00 N ATOM 353 CA GLY A 22 -4.926 -4.844 -0.227 1.00 0.00 C ATOM 354 C GLY A 22 -5.983 -4.179 0.669 1.00 0.00 C ATOM 355 O GLY A 22 -6.292 -2.998 0.509 1.00 0.00 O ATOM 0 H GLY A 22 -3.589 -6.345 0.409 1.00 0.00 H new ATOM 0 HA2 GLY A 22 -4.575 -4.125 -0.967 1.00 0.00 H new ATOM 0 HA3 GLY A 22 -5.383 -5.668 -0.775 1.00 0.00 H new ATOM 359 N GLY A 23 -6.357 -4.917 1.723 1.00 0.00 N ATOM 360 CA GLY A 23 -7.255 -4.415 2.783 1.00 0.00 C ATOM 361 C GLY A 23 -6.712 -3.179 3.520 1.00 0.00 C ATOM 362 O GLY A 23 -7.481 -2.295 3.895 1.00 0.00 O ATOM 0 H GLY A 23 -6.048 -5.878 1.869 1.00 0.00 H new ATOM 0 HA2 GLY A 23 -8.221 -4.169 2.342 1.00 0.00 H new ATOM 0 HA3 GLY A 23 -7.429 -5.211 3.507 1.00 0.00 H new ATOM 366 N HIS A 24 -5.385 -3.063 3.616 1.00 0.00 N ATOM 367 CA HIS A 24 -4.760 -2.012 4.401 1.00 0.00 C ATOM 368 C HIS A 24 -4.871 -0.681 3.657 1.00 0.00 C ATOM 369 O HIS A 24 -5.003 0.373 4.276 1.00 0.00 O ATOM 370 CB HIS A 24 -3.317 -2.379 4.751 1.00 0.00 C ATOM 371 CG HIS A 24 -2.496 -1.219 5.259 1.00 0.00 C ATOM 372 ND1 HIS A 24 -2.776 -0.563 6.444 1.00 0.00 N ATOM 373 CD2 HIS A 24 -1.397 -0.607 4.731 1.00 0.00 C ATOM 374 CE1 HIS A 24 -1.883 0.400 6.612 1.00 0.00 C ATOM 375 NE2 HIS A 24 -1.028 0.372 5.549 1.00 0.00 N ATOM 0 H HIS A 24 -4.726 -3.690 3.155 1.00 0.00 H new ATOM 0 HA HIS A 24 -5.284 -1.902 5.350 1.00 0.00 H new ATOM 0 HB2 HIS A 24 -3.326 -3.164 5.507 1.00 0.00 H new ATOM 0 HB3 HIS A 24 -2.833 -2.794 3.867 1.00 0.00 H new ATOM 0 HD1 HIS A 24 -3.541 -0.784 7.081 1.00 0.00 H new ATOM 0 HD2 HIS A 24 -0.910 -0.873 3.805 1.00 0.00 H new ATOM 0 HE1 HIS A 24 -1.839 1.087 7.444 1.00 0.00 H new ATOM 383 N MET A 25 -4.725 -0.734 2.333 1.00 0.00 N ATOM 384 CA MET A 25 -4.981 0.429 1.462 1.00 0.00 C ATOM 385 C MET A 25 -6.424 0.954 1.554 1.00 0.00 C ATOM 386 O MET A 25 -6.625 2.163 1.612 1.00 0.00 O ATOM 387 CB MET A 25 -4.607 0.118 0.012 1.00 0.00 C ATOM 388 CG MET A 25 -3.507 1.079 -0.452 1.00 0.00 C ATOM 389 SD MET A 25 -4.021 2.836 -0.425 1.00 0.00 S ATOM 390 CE MET A 25 -2.456 3.609 -0.085 1.00 0.00 C ATOM 0 H MET A 25 -4.429 -1.572 1.832 1.00 0.00 H new ATOM 0 HA MET A 25 -4.340 1.231 1.829 1.00 0.00 H new ATOM 0 HB2 MET A 25 -4.263 -0.913 -0.072 1.00 0.00 H new ATOM 0 HB3 MET A 25 -5.483 0.215 -0.629 1.00 0.00 H new ATOM 0 HG2 MET A 25 -2.632 0.954 0.186 1.00 0.00 H new ATOM 0 HG3 MET A 25 -3.204 0.812 -1.464 1.00 0.00 H new ATOM 0 HE1 MET A 25 -2.587 4.690 -0.035 1.00 0.00 H new ATOM 0 HE2 MET A 25 -2.070 3.246 0.867 1.00 0.00 H new ATOM 0 HE3 MET A 25 -1.750 3.366 -0.879 1.00 0.00 H new ATOM 400 N ASN A 26 -7.373 0.038 1.757 1.00 0.00 N ATOM 401 CA ASN A 26 -8.795 0.364 2.005 1.00 0.00 C ATOM 402 C ASN A 26 -9.007 1.230 3.269 1.00 0.00 C ATOM 403 O ASN A 26 -9.882 2.092 3.283 1.00 0.00 O ATOM 404 CB ASN A 26 -9.602 -0.938 2.071 1.00 0.00 C ATOM 405 CG ASN A 26 -11.120 -0.738 2.090 1.00 0.00 C ATOM 406 OD1 ASN A 26 -11.717 -0.247 3.035 1.00 0.00 O ATOM 407 ND2 ASN A 26 -11.790 -1.223 1.068 1.00 0.00 N ATOM 0 H ASN A 26 -7.183 -0.964 1.755 1.00 0.00 H new ATOM 0 HA ASN A 26 -9.151 0.974 1.175 1.00 0.00 H new ATOM 0 HB2 ASN A 26 -9.340 -1.558 1.214 1.00 0.00 H new ATOM 0 HB3 ASN A 26 -9.309 -1.489 2.965 1.00 0.00 H new ATOM 0 HD21 ASN A 26 -12.809 -1.189 1.064 1.00 0.00 H new ATOM 0 HD22 ASN A 26 -11.290 -1.633 0.279 1.00 0.00 H new ATOM 414 N VAL A 27 -8.172 1.051 4.297 1.00 0.00 N ATOM 415 CA VAL A 27 -8.200 1.956 5.470 1.00 0.00 C ATOM 416 C VAL A 27 -7.711 3.387 5.152 1.00 0.00 C ATOM 417 O VAL A 27 -8.204 4.347 5.746 1.00 0.00 O ATOM 418 CB VAL A 27 -7.562 1.317 6.723 1.00 0.00 C ATOM 419 CG1 VAL A 27 -6.045 1.495 6.869 1.00 0.00 C ATOM 420 CG2 VAL A 27 -8.290 1.795 7.981 1.00 0.00 C ATOM 0 H VAL A 27 -7.478 0.305 4.350 1.00 0.00 H new ATOM 0 HA VAL A 27 -9.249 2.094 5.731 1.00 0.00 H new ATOM 0 HB VAL A 27 -7.689 0.243 6.588 1.00 0.00 H new ATOM 0 HG11 VAL A 27 -5.708 1.006 7.783 1.00 0.00 H new ATOM 0 HG12 VAL A 27 -5.542 1.048 6.012 1.00 0.00 H new ATOM 0 HG13 VAL A 27 -5.806 2.557 6.916 1.00 0.00 H new ATOM 0 HG21 VAL A 27 -7.834 1.340 8.860 1.00 0.00 H new ATOM 0 HG22 VAL A 27 -8.216 2.880 8.054 1.00 0.00 H new ATOM 0 HG23 VAL A 27 -9.340 1.506 7.926 1.00 0.00 H new ATOM 430 N HIS A 28 -6.887 3.534 4.109 1.00 0.00 N ATOM 431 CA HIS A 28 -6.341 4.819 3.710 1.00 0.00 C ATOM 432 C HIS A 28 -7.287 5.495 2.716 1.00 0.00 C ATOM 433 O HIS A 28 -6.902 5.783 1.585 1.00 0.00 O ATOM 434 CB HIS A 28 -4.920 4.659 3.163 1.00 0.00 C ATOM 435 CG HIS A 28 -3.934 4.111 4.166 1.00 0.00 C ATOM 436 ND1 HIS A 28 -3.463 4.850 5.236 1.00 0.00 N ATOM 437 CD2 HIS A 28 -3.335 2.888 4.249 1.00 0.00 C ATOM 438 CE1 HIS A 28 -2.620 4.096 5.926 1.00 0.00 C ATOM 439 NE2 HIS A 28 -2.541 2.882 5.312 1.00 0.00 N ATOM 0 H HIS A 28 -6.584 2.757 3.521 1.00 0.00 H new ATOM 0 HA HIS A 28 -6.262 5.470 4.581 1.00 0.00 H new ATOM 0 HB2 HIS A 28 -4.947 3.997 2.297 1.00 0.00 H new ATOM 0 HB3 HIS A 28 -4.565 5.628 2.813 1.00 0.00 H new ATOM 0 HD1 HIS A 28 -3.721 5.812 5.456 1.00 0.00 H new ATOM 0 HD2 HIS A 28 -3.482 2.065 3.566 1.00 0.00 H new ATOM 0 HE1 HIS A 28 -2.089 4.392 6.819 1.00 0.00 H new