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 176:sc= -0.288 USER MOD Set 1.2: A 11 CYS SG : rot 140:sc= -2.08 USER MOD Set 1.3: A 24 HIS : no HE2:sc= -5.5 X(o=-9.8,f=-9.8!) USER MOD Set 1.4: A 28 HIS : no HE2:sc= -1.95 K(o=-9.8,f=-18!) USER MOD Single : A 5 SER OG : rot 180:sc= 0 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 180:sc= 0.00831 USER MOD Single : A 12 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 17 SER OG : rot 44:sc= 0.0814 USER MOD Single : A 19 GLN : amide:sc= 0 X(o=0,f=-0.12) 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 83 N SER A 5 8.742 -8.850 1.702 1.00 0.00 N ATOM 84 CA SER A 5 7.601 -8.223 2.416 1.00 0.00 C ATOM 85 C SER A 5 7.162 -6.869 1.819 1.00 0.00 C ATOM 86 O SER A 5 7.898 -6.234 1.066 1.00 0.00 O ATOM 87 CB SER A 5 7.834 -8.091 3.930 1.00 0.00 C ATOM 88 OG SER A 5 8.787 -7.076 4.249 1.00 0.00 O ATOM 0 HA SER A 5 6.779 -8.923 2.265 1.00 0.00 H new ATOM 0 HB2 SER A 5 6.888 -7.864 4.422 1.00 0.00 H new ATOM 0 HB3 SER A 5 8.179 -9.046 4.326 1.00 0.00 H new ATOM 0 HG SER A 5 8.901 -7.028 5.221 1.00 0.00 H new ATOM 94 N TYR A 6 5.911 -6.517 2.086 1.00 0.00 N ATOM 95 CA TYR A 6 5.332 -5.232 1.644 1.00 0.00 C ATOM 96 C TYR A 6 5.141 -4.246 2.805 1.00 0.00 C ATOM 97 O TYR A 6 4.866 -4.632 3.941 1.00 0.00 O ATOM 98 CB TYR A 6 3.986 -5.467 0.959 1.00 0.00 C ATOM 99 CG TYR A 6 4.118 -6.124 -0.412 1.00 0.00 C ATOM 100 CD1 TYR A 6 4.256 -5.305 -1.524 1.00 0.00 C ATOM 101 CD2 TYR A 6 3.916 -7.490 -0.576 1.00 0.00 C ATOM 102 CE1 TYR A 6 4.182 -5.843 -2.800 1.00 0.00 C ATOM 103 CE2 TYR A 6 3.837 -8.030 -1.853 1.00 0.00 C ATOM 104 CZ TYR A 6 3.967 -7.203 -2.966 1.00 0.00 C ATOM 105 OH TYR A 6 3.811 -7.702 -4.218 1.00 0.00 O ATOM 0 H TYR A 6 5.263 -7.103 2.612 1.00 0.00 H new ATOM 0 HA TYR A 6 6.040 -4.791 0.942 1.00 0.00 H new ATOM 0 HB2 TYR A 6 3.365 -6.095 1.598 1.00 0.00 H new ATOM 0 HB3 TYR A 6 3.469 -4.513 0.850 1.00 0.00 H new ATOM 0 HD1 TYR A 6 4.422 -4.246 -1.395 1.00 0.00 H new ATOM 0 HD2 TYR A 6 3.821 -8.130 0.289 1.00 0.00 H new ATOM 0 HE1 TYR A 6 4.292 -5.204 -3.663 1.00 0.00 H new ATOM 0 HE2 TYR A 6 3.675 -9.090 -1.983 1.00 0.00 H new ATOM 0 HH TYR A 6 3.670 -8.671 -4.169 1.00 0.00 H new ATOM 115 N THR A 7 5.284 -2.976 2.449 1.00 0.00 N ATOM 116 CA THR A 7 5.168 -1.830 3.378 1.00 0.00 C ATOM 117 C THR A 7 4.300 -0.720 2.763 1.00 0.00 C ATOM 118 O THR A 7 4.343 -0.499 1.554 1.00 0.00 O ATOM 119 CB THR A 7 6.581 -1.352 3.761 1.00 0.00 C ATOM 120 OG1 THR A 7 7.208 -2.411 4.485 1.00 0.00 O ATOM 121 CG2 THR A 7 6.634 -0.081 4.617 1.00 0.00 C ATOM 0 H THR A 7 5.488 -2.695 1.490 1.00 0.00 H new ATOM 0 HA THR A 7 4.661 -2.133 4.294 1.00 0.00 H new ATOM 0 HB THR A 7 7.087 -1.098 2.830 1.00 0.00 H new ATOM 0 HG1 THR A 7 8.113 -2.139 4.744 1.00 0.00 H new ATOM 0 HG21 THR A 7 7.673 0.170 4.831 1.00 0.00 H new ATOM 0 HG22 THR A 7 6.166 0.742 4.076 1.00 0.00 H new ATOM 0 HG23 THR A 7 6.101 -0.250 5.553 1.00 0.00 H new ATOM 129 N CYS A 8 3.524 -0.041 3.611 1.00 0.00 N ATOM 130 CA CYS A 8 2.683 1.058 3.171 1.00 0.00 C ATOM 131 C CYS A 8 3.524 2.336 3.162 1.00 0.00 C ATOM 132 O CYS A 8 4.190 2.651 4.145 1.00 0.00 O ATOM 133 CB CYS A 8 1.436 1.201 4.046 1.00 0.00 C ATOM 134 SG CYS A 8 0.449 2.641 3.500 1.00 0.00 S ATOM 0 H CYS A 8 3.466 -0.240 4.610 1.00 0.00 H new ATOM 0 HA CYS A 8 2.319 0.859 2.163 1.00 0.00 H new ATOM 0 HB2 CYS A 8 0.834 0.294 3.987 1.00 0.00 H new ATOM 0 HB3 CYS A 8 1.726 1.323 5.090 1.00 0.00 H new ATOM 0 HG CYS A 8 -0.651 2.700 4.191 1.00 0.00 H new ATOM 139 N SER A 9 3.526 3.014 2.019 1.00 0.00 N ATOM 140 CA SER A 9 4.215 4.312 1.840 1.00 0.00 C ATOM 141 C SER A 9 3.424 5.530 2.365 1.00 0.00 C ATOM 142 O SER A 9 3.619 6.664 1.930 1.00 0.00 O ATOM 143 CB SER A 9 4.574 4.482 0.359 1.00 0.00 C ATOM 144 OG SER A 9 3.408 4.317 -0.455 1.00 0.00 O ATOM 0 H SER A 9 3.050 2.687 1.178 1.00 0.00 H new ATOM 0 HA SER A 9 5.116 4.284 2.452 1.00 0.00 H new ATOM 0 HB2 SER A 9 5.005 5.469 0.193 1.00 0.00 H new ATOM 0 HB3 SER A 9 5.331 3.751 0.075 1.00 0.00 H new ATOM 0 HG SER A 9 3.649 4.429 -1.398 1.00 0.00 H new ATOM 150 N PHE A 10 2.544 5.256 3.326 1.00 0.00 N ATOM 151 CA PHE A 10 1.702 6.262 4.005 1.00 0.00 C ATOM 152 C PHE A 10 1.844 6.242 5.538 1.00 0.00 C ATOM 153 O PHE A 10 2.068 7.283 6.150 1.00 0.00 O ATOM 154 CB PHE A 10 0.237 6.033 3.619 1.00 0.00 C ATOM 155 CG PHE A 10 -0.423 7.286 3.049 1.00 0.00 C ATOM 156 CD1 PHE A 10 -1.101 8.160 3.892 1.00 0.00 C ATOM 157 CD2 PHE A 10 -0.441 7.486 1.674 1.00 0.00 C ATOM 158 CE1 PHE A 10 -1.811 9.227 3.354 1.00 0.00 C ATOM 159 CE2 PHE A 10 -1.149 8.552 1.137 1.00 0.00 C ATOM 160 CZ PHE A 10 -1.838 9.422 1.978 1.00 0.00 C ATOM 0 H PHE A 10 2.386 4.308 3.669 1.00 0.00 H new ATOM 0 HA PHE A 10 2.044 7.243 3.675 1.00 0.00 H new ATOM 0 HB2 PHE A 10 0.180 5.230 2.884 1.00 0.00 H new ATOM 0 HB3 PHE A 10 -0.318 5.701 4.496 1.00 0.00 H new ATOM 0 HD1 PHE A 10 -1.076 8.010 4.961 1.00 0.00 H new ATOM 0 HD2 PHE A 10 0.096 6.812 1.023 1.00 0.00 H new ATOM 0 HE1 PHE A 10 -2.342 9.905 4.006 1.00 0.00 H new ATOM 0 HE2 PHE A 10 -1.166 8.707 0.068 1.00 0.00 H new ATOM 0 HZ PHE A 10 -2.394 10.249 1.561 1.00 0.00 H new ATOM 170 N CYS A 11 1.702 5.055 6.133 1.00 0.00 N ATOM 171 CA CYS A 11 1.748 4.890 7.576 1.00 0.00 C ATOM 172 C CYS A 11 2.942 3.996 7.919 1.00 0.00 C ATOM 173 O CYS A 11 3.169 3.677 9.084 1.00 0.00 O ATOM 174 CB CYS A 11 0.436 4.323 8.122 1.00 0.00 C ATOM 175 SG CYS A 11 0.275 2.560 7.661 1.00 0.00 S ATOM 0 H CYS A 11 1.552 4.185 5.622 1.00 0.00 H new ATOM 0 HA CYS A 11 1.874 5.862 8.052 1.00 0.00 H new ATOM 0 HB2 CYS A 11 0.409 4.428 9.207 1.00 0.00 H new ATOM 0 HB3 CYS A 11 -0.407 4.889 7.726 1.00 0.00 H new ATOM 0 HG CYS A 11 -0.222 1.894 8.661 1.00 0.00 H new ATOM 180 N LYS A 12 3.766 3.603 6.940 1.00 0.00 N ATOM 181 CA LYS A 12 4.909 2.669 7.081 1.00 0.00 C ATOM 182 C LYS A 12 4.647 1.302 7.763 1.00 0.00 C ATOM 183 O LYS A 12 5.498 0.725 8.439 1.00 0.00 O ATOM 184 CB LYS A 12 6.135 3.406 7.643 1.00 0.00 C ATOM 185 CG LYS A 12 7.352 3.203 6.733 1.00 0.00 C ATOM 186 CD LYS A 12 7.204 3.931 5.389 1.00 0.00 C ATOM 187 CE LYS A 12 8.221 3.456 4.345 1.00 0.00 C ATOM 188 NZ LYS A 12 9.616 3.718 4.733 1.00 0.00 N ATOM 0 H LYS A 12 3.656 3.937 5.983 1.00 0.00 H new ATOM 0 HA LYS A 12 5.113 2.343 6.061 1.00 0.00 H new ATOM 0 HB2 LYS A 12 5.916 4.470 7.734 1.00 0.00 H new ATOM 0 HB3 LYS A 12 6.358 3.040 8.645 1.00 0.00 H new ATOM 0 HG2 LYS A 12 8.247 3.562 7.241 1.00 0.00 H new ATOM 0 HG3 LYS A 12 7.494 2.137 6.553 1.00 0.00 H new ATOM 0 HD2 LYS A 12 6.196 3.776 5.005 1.00 0.00 H new ATOM 0 HD3 LYS A 12 7.324 5.003 5.546 1.00 0.00 H new ATOM 0 HE2 LYS A 12 8.091 2.386 4.181 1.00 0.00 H new ATOM 0 HE3 LYS A 12 8.016 3.951 3.396 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 10.254 3.374 3.987 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 9.754 4.741 4.863 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 9.827 3.224 5.624 1.00 0.00 H new ATOM 202 N ARG A 13 3.475 0.752 7.463 1.00 0.00 N ATOM 203 CA ARG A 13 3.025 -0.589 7.898 1.00 0.00 C ATOM 204 C ARG A 13 3.782 -1.747 7.223 1.00 0.00 C ATOM 205 O ARG A 13 4.185 -1.624 6.072 1.00 0.00 O ATOM 206 CB ARG A 13 1.542 -0.706 7.562 1.00 0.00 C ATOM 207 CG ARG A 13 0.664 -0.760 8.809 1.00 0.00 C ATOM 208 CD ARG A 13 0.597 -2.164 9.406 1.00 0.00 C ATOM 209 NE ARG A 13 -0.129 -2.072 10.682 1.00 0.00 N ATOM 210 CZ ARG A 13 0.410 -1.810 11.875 1.00 0.00 C ATOM 211 NH1 ARG A 13 1.707 -1.583 12.032 1.00 0.00 N ATOM 212 NH2 ARG A 13 -0.370 -1.705 12.939 1.00 0.00 N ATOM 0 H ARG A 13 2.781 1.234 6.892 1.00 0.00 H new ATOM 0 HA ARG A 13 3.223 -0.676 8.966 1.00 0.00 H new ATOM 0 HB2 ARG A 13 1.244 0.144 6.948 1.00 0.00 H new ATOM 0 HB3 ARG A 13 1.377 -1.604 6.966 1.00 0.00 H new ATOM 0 HG2 ARG A 13 1.053 -0.068 9.556 1.00 0.00 H new ATOM 0 HG3 ARG A 13 -0.342 -0.425 8.558 1.00 0.00 H new ATOM 0 HD2 ARG A 13 0.088 -2.846 8.725 1.00 0.00 H new ATOM 0 HD3 ARG A 13 1.600 -2.561 9.564 1.00 0.00 H new ATOM 0 HE ARG A 13 -1.137 -2.222 10.653 1.00 0.00 H new ATOM 0 HH11 ARG A 13 2.330 -1.605 11.225 1.00 0.00 H new ATOM 0 HH12 ARG A 13 2.082 -1.386 12.960 1.00 0.00 H new ATOM 0 HH21 ARG A 13 -1.379 -1.824 12.846 1.00 0.00 H new ATOM 0 HH22 ARG A 13 0.038 -1.505 13.852 1.00 0.00 H new ATOM 226 N GLU A 14 3.779 -2.903 7.882 1.00 0.00 N ATOM 227 CA GLU A 14 4.469 -4.121 7.397 1.00 0.00 C ATOM 228 C GLU A 14 3.521 -5.319 7.203 1.00 0.00 C ATOM 229 O GLU A 14 2.721 -5.635 8.085 1.00 0.00 O ATOM 230 CB GLU A 14 5.636 -4.506 8.322 1.00 0.00 C ATOM 231 CG GLU A 14 5.241 -4.705 9.795 1.00 0.00 C ATOM 232 CD GLU A 14 6.335 -5.341 10.661 1.00 0.00 C ATOM 233 OE1 GLU A 14 7.530 -5.055 10.424 1.00 0.00 O ATOM 234 OE2 GLU A 14 5.946 -6.127 11.552 1.00 0.00 O ATOM 0 H GLU A 14 3.299 -3.034 8.772 1.00 0.00 H new ATOM 0 HA GLU A 14 4.864 -3.868 6.413 1.00 0.00 H new ATOM 0 HB2 GLU A 14 6.088 -5.426 7.952 1.00 0.00 H new ATOM 0 HB3 GLU A 14 6.400 -3.730 8.265 1.00 0.00 H new ATOM 0 HG2 GLU A 14 4.973 -3.738 10.221 1.00 0.00 H new ATOM 0 HG3 GLU A 14 4.350 -5.331 9.839 1.00 0.00 H new ATOM 241 N PHE A 15 3.670 -5.966 6.050 1.00 0.00 N ATOM 242 CA PHE A 15 2.899 -7.170 5.646 1.00 0.00 C ATOM 243 C PHE A 15 3.422 -7.877 4.384 1.00 0.00 C ATOM 244 O PHE A 15 3.309 -7.390 3.265 1.00 0.00 O ATOM 245 CB PHE A 15 1.391 -6.896 5.476 1.00 0.00 C ATOM 246 CG PHE A 15 1.019 -5.489 4.985 1.00 0.00 C ATOM 247 CD1 PHE A 15 1.684 -4.888 3.921 1.00 0.00 C ATOM 248 CD2 PHE A 15 0.316 -4.690 5.875 1.00 0.00 C ATOM 249 CE1 PHE A 15 1.735 -3.506 3.804 1.00 0.00 C ATOM 250 CE2 PHE A 15 0.340 -3.311 5.745 1.00 0.00 C ATOM 251 CZ PHE A 15 1.072 -2.717 4.727 1.00 0.00 C ATOM 0 H PHE A 15 4.344 -5.671 5.343 1.00 0.00 H new ATOM 0 HA PHE A 15 3.051 -7.845 6.488 1.00 0.00 H new ATOM 0 HB2 PHE A 15 0.985 -7.624 4.774 1.00 0.00 H new ATOM 0 HB3 PHE A 15 0.899 -7.068 6.433 1.00 0.00 H new ATOM 0 HD1 PHE A 15 2.166 -5.504 3.177 1.00 0.00 H new ATOM 0 HD2 PHE A 15 -0.252 -5.145 6.673 1.00 0.00 H new ATOM 0 HE1 PHE A 15 2.289 -3.049 2.997 1.00 0.00 H new ATOM 0 HE2 PHE A 15 -0.213 -2.696 6.439 1.00 0.00 H new ATOM 0 HZ PHE A 15 1.124 -1.641 4.655 1.00 0.00 H new ATOM 261 N ARG A 16 4.073 -9.016 4.582 1.00 0.00 N ATOM 262 CA ARG A 16 4.395 -9.925 3.454 1.00 0.00 C ATOM 263 C ARG A 16 3.153 -10.493 2.730 1.00 0.00 C ATOM 264 O ARG A 16 3.178 -10.735 1.524 1.00 0.00 O ATOM 265 CB ARG A 16 5.348 -11.050 3.880 1.00 0.00 C ATOM 266 CG ARG A 16 4.847 -11.913 5.042 1.00 0.00 C ATOM 267 CD ARG A 16 5.814 -13.071 5.287 1.00 0.00 C ATOM 268 NE ARG A 16 5.322 -13.892 6.407 1.00 0.00 N ATOM 269 CZ ARG A 16 6.035 -14.339 7.444 1.00 0.00 C ATOM 270 NH1 ARG A 16 7.347 -14.166 7.539 1.00 0.00 N ATOM 271 NH2 ARG A 16 5.439 -15.052 8.386 1.00 0.00 N ATOM 0 H ARG A 16 4.391 -9.343 5.494 1.00 0.00 H new ATOM 0 HA ARG A 16 4.908 -9.299 2.724 1.00 0.00 H new ATOM 0 HB2 ARG A 16 5.533 -11.695 3.021 1.00 0.00 H new ATOM 0 HB3 ARG A 16 6.305 -10.610 4.160 1.00 0.00 H new ATOM 0 HG2 ARG A 16 4.756 -11.307 5.943 1.00 0.00 H new ATOM 0 HG3 ARG A 16 3.853 -12.300 4.817 1.00 0.00 H new ATOM 0 HD2 ARG A 16 5.904 -13.680 4.388 1.00 0.00 H new ATOM 0 HD3 ARG A 16 6.809 -12.687 5.513 1.00 0.00 H new ATOM 0 HE ARG A 16 4.334 -14.145 6.388 1.00 0.00 H new ATOM 0 HH11 ARG A 16 7.851 -13.674 6.801 1.00 0.00 H new ATOM 0 HH12 ARG A 16 7.851 -14.525 8.350 1.00 0.00 H new ATOM 0 HH21 ARG A 16 4.442 -15.257 8.317 1.00 0.00 H new ATOM 0 HH22 ARG A 16 5.976 -15.397 9.181 1.00 0.00 H new ATOM 285 N SER A 17 2.050 -10.590 3.468 1.00 0.00 N ATOM 286 CA SER A 17 0.774 -11.171 3.004 1.00 0.00 C ATOM 287 C SER A 17 -0.149 -10.148 2.328 1.00 0.00 C ATOM 288 O SER A 17 -0.663 -9.214 2.946 1.00 0.00 O ATOM 289 CB SER A 17 0.061 -11.850 4.182 1.00 0.00 C ATOM 290 OG SER A 17 -0.038 -10.955 5.295 1.00 0.00 O ATOM 0 H SER A 17 2.009 -10.260 4.432 1.00 0.00 H new ATOM 0 HA SER A 17 1.015 -11.909 2.239 1.00 0.00 H new ATOM 0 HB2 SER A 17 -0.935 -12.170 3.876 1.00 0.00 H new ATOM 0 HB3 SER A 17 0.607 -12.746 4.477 1.00 0.00 H new ATOM 0 HG SER A 17 -0.304 -10.067 4.978 1.00 0.00 H new ATOM 296 N ALA A 18 -0.462 -10.451 1.068 1.00 0.00 N ATOM 297 CA ALA A 18 -1.400 -9.668 0.229 1.00 0.00 C ATOM 298 C ALA A 18 -2.763 -9.374 0.886 1.00 0.00 C ATOM 299 O ALA A 18 -3.257 -8.249 0.809 1.00 0.00 O ATOM 300 CB ALA A 18 -1.615 -10.393 -1.100 1.00 0.00 C ATOM 0 H ALA A 18 -0.070 -11.259 0.584 1.00 0.00 H new ATOM 0 HA ALA A 18 -0.930 -8.696 0.081 1.00 0.00 H new ATOM 0 HB1 ALA A 18 -2.305 -9.820 -1.720 1.00 0.00 H new ATOM 0 HB2 ALA A 18 -0.661 -10.495 -1.617 1.00 0.00 H new ATOM 0 HB3 ALA A 18 -2.033 -11.382 -0.912 1.00 0.00 H new ATOM 306 N GLN A 19 -3.241 -10.336 1.680 1.00 0.00 N ATOM 307 CA GLN A 19 -4.477 -10.231 2.489 1.00 0.00 C ATOM 308 C GLN A 19 -4.494 -9.008 3.425 1.00 0.00 C ATOM 309 O GLN A 19 -5.439 -8.221 3.385 1.00 0.00 O ATOM 310 CB GLN A 19 -4.663 -11.517 3.304 1.00 0.00 C ATOM 311 CG GLN A 19 -5.030 -12.717 2.422 1.00 0.00 C ATOM 312 CD GLN A 19 -5.050 -14.050 3.182 1.00 0.00 C ATOM 313 OE1 GLN A 19 -5.233 -14.144 4.386 1.00 0.00 O ATOM 314 NE2 GLN A 19 -4.831 -15.134 2.468 1.00 0.00 N ATOM 0 H GLN A 19 -2.773 -11.236 1.787 1.00 0.00 H new ATOM 0 HA GLN A 19 -5.303 -10.095 1.791 1.00 0.00 H new ATOM 0 HB2 GLN A 19 -3.744 -11.736 3.848 1.00 0.00 H new ATOM 0 HB3 GLN A 19 -5.445 -11.363 4.048 1.00 0.00 H new ATOM 0 HG2 GLN A 19 -6.011 -12.546 1.978 1.00 0.00 H new ATOM 0 HG3 GLN A 19 -4.317 -12.786 1.601 1.00 0.00 H new ATOM 0 HE21 GLN A 19 -4.678 -15.060 1.462 1.00 0.00 H new ATOM 0 HE22 GLN A 19 -4.815 -16.048 2.920 1.00 0.00 H new ATOM 323 N ALA A 20 -3.336 -8.719 4.017 1.00 0.00 N ATOM 324 CA ALA A 20 -3.151 -7.573 4.925 1.00 0.00 C ATOM 325 C ALA A 20 -2.579 -6.314 4.241 1.00 0.00 C ATOM 326 O ALA A 20 -2.492 -5.267 4.874 1.00 0.00 O ATOM 327 CB ALA A 20 -2.249 -8.010 6.083 1.00 0.00 C ATOM 0 H ALA A 20 -2.490 -9.273 3.883 1.00 0.00 H new ATOM 0 HA ALA A 20 -4.138 -7.281 5.284 1.00 0.00 H new ATOM 0 HB1 ALA A 20 -2.102 -7.173 6.765 1.00 0.00 H new ATOM 0 HB2 ALA A 20 -2.718 -8.836 6.618 1.00 0.00 H new ATOM 0 HB3 ALA A 20 -1.284 -8.333 5.691 1.00 0.00 H new ATOM 333 N LEU A 21 -2.396 -6.378 2.921 1.00 0.00 N ATOM 334 CA LEU A 21 -1.868 -5.268 2.102 1.00 0.00 C ATOM 335 C LEU A 21 -3.028 -4.530 1.399 1.00 0.00 C ATOM 336 O LEU A 21 -3.284 -3.363 1.697 1.00 0.00 O ATOM 337 CB LEU A 21 -0.905 -5.834 1.048 1.00 0.00 C ATOM 338 CG LEU A 21 0.216 -4.929 0.506 1.00 0.00 C ATOM 339 CD1 LEU A 21 0.672 -5.513 -0.830 1.00 0.00 C ATOM 340 CD2 LEU A 21 -0.116 -3.441 0.344 1.00 0.00 C ATOM 0 H LEU A 21 -2.612 -7.213 2.376 1.00 0.00 H new ATOM 0 HA LEU A 21 -1.340 -4.564 2.745 1.00 0.00 H new ATOM 0 HB2 LEU A 21 -0.436 -6.722 1.472 1.00 0.00 H new ATOM 0 HB3 LEU A 21 -1.503 -6.164 0.198 1.00 0.00 H new ATOM 0 HG LEU A 21 0.998 -4.929 1.266 1.00 0.00 H new ATOM 0 HD11 LEU A 21 1.468 -4.895 -1.244 1.00 0.00 H new ATOM 0 HD12 LEU A 21 1.042 -6.527 -0.677 1.00 0.00 H new ATOM 0 HD13 LEU A 21 -0.169 -5.535 -1.524 1.00 0.00 H new ATOM 0 HD21 LEU A 21 0.755 -2.914 -0.045 1.00 0.00 H new ATOM 0 HD22 LEU A 21 -0.948 -3.327 -0.350 1.00 0.00 H new ATOM 0 HD23 LEU A 21 -0.391 -3.022 1.312 1.00 0.00 H new ATOM 352 N GLY A 22 -3.778 -5.258 0.555 1.00 0.00 N ATOM 353 CA GLY A 22 -4.924 -4.706 -0.207 1.00 0.00 C ATOM 354 C GLY A 22 -5.981 -4.074 0.716 1.00 0.00 C ATOM 355 O GLY A 22 -6.252 -2.874 0.642 1.00 0.00 O ATOM 0 H GLY A 22 -3.611 -6.248 0.378 1.00 0.00 H new ATOM 0 HA2 GLY A 22 -4.563 -3.956 -0.911 1.00 0.00 H new ATOM 0 HA3 GLY A 22 -5.385 -5.500 -0.795 1.00 0.00 H new ATOM 359 N GLY A 23 -6.363 -4.869 1.728 1.00 0.00 N ATOM 360 CA GLY A 23 -7.251 -4.419 2.818 1.00 0.00 C ATOM 361 C GLY A 23 -6.712 -3.196 3.580 1.00 0.00 C ATOM 362 O GLY A 23 -7.485 -2.309 3.945 1.00 0.00 O ATOM 0 H GLY A 23 -6.067 -5.841 1.816 1.00 0.00 H new ATOM 0 HA2 GLY A 23 -8.229 -4.177 2.403 1.00 0.00 H new ATOM 0 HA3 GLY A 23 -7.397 -5.240 3.520 1.00 0.00 H new ATOM 366 N HIS A 24 -5.384 -3.090 3.689 1.00 0.00 N ATOM 367 CA HIS A 24 -4.766 -2.029 4.464 1.00 0.00 C ATOM 368 C HIS A 24 -4.895 -0.703 3.712 1.00 0.00 C ATOM 369 O HIS A 24 -5.030 0.354 4.326 1.00 0.00 O ATOM 370 CB HIS A 24 -3.318 -2.378 4.808 1.00 0.00 C ATOM 371 CG HIS A 24 -2.503 -1.207 5.301 1.00 0.00 C ATOM 372 ND1 HIS A 24 -2.785 -0.542 6.482 1.00 0.00 N ATOM 373 CD2 HIS A 24 -1.411 -0.590 4.764 1.00 0.00 C ATOM 374 CE1 HIS A 24 -1.897 0.430 6.636 1.00 0.00 C ATOM 375 NE2 HIS A 24 -1.048 0.398 5.570 1.00 0.00 N ATOM 0 H HIS A 24 -4.723 -3.730 3.248 1.00 0.00 H new ATOM 0 HA HIS A 24 -5.286 -1.919 5.416 1.00 0.00 H new ATOM 0 HB2 HIS A 24 -3.314 -3.156 5.571 1.00 0.00 H new ATOM 0 HB3 HIS A 24 -2.836 -2.796 3.924 1.00 0.00 H new ATOM 0 HD1 HIS A 24 -3.546 -0.762 7.124 1.00 0.00 H new ATOM 0 HD2 HIS A 24 -0.924 -0.861 3.839 1.00 0.00 H new ATOM 0 HE1 HIS A 24 -1.854 1.125 7.461 1.00 0.00 H new ATOM 383 N MET A 25 -4.621 -0.734 2.410 1.00 0.00 N ATOM 384 CA MET A 25 -4.766 0.466 1.570 1.00 0.00 C ATOM 385 C MET A 25 -6.217 0.982 1.499 1.00 0.00 C ATOM 386 O MET A 25 -6.441 2.190 1.450 1.00 0.00 O ATOM 387 CB MET A 25 -4.158 0.204 0.195 1.00 0.00 C ATOM 388 CG MET A 25 -3.161 1.306 -0.170 1.00 0.00 C ATOM 389 SD MET A 25 -3.917 2.965 -0.336 1.00 0.00 S ATOM 390 CE MET A 25 -2.478 3.982 -0.084 1.00 0.00 C ATOM 0 H MET A 25 -4.300 -1.564 1.912 1.00 0.00 H new ATOM 0 HA MET A 25 -4.212 1.279 2.039 1.00 0.00 H new ATOM 0 HB2 MET A 25 -3.657 -0.764 0.191 1.00 0.00 H new ATOM 0 HB3 MET A 25 -4.947 0.157 -0.555 1.00 0.00 H new ATOM 0 HG2 MET A 25 -2.384 1.346 0.593 1.00 0.00 H new ATOM 0 HG3 MET A 25 -2.673 1.044 -1.109 1.00 0.00 H new ATOM 0 HE1 MET A 25 -2.759 5.033 -0.152 1.00 0.00 H new ATOM 0 HE2 MET A 25 -2.059 3.782 0.902 1.00 0.00 H new ATOM 0 HE3 MET A 25 -1.734 3.755 -0.847 1.00 0.00 H new ATOM 400 N ASN A 26 -7.175 0.064 1.657 1.00 0.00 N ATOM 401 CA ASN A 26 -8.606 0.395 1.823 1.00 0.00 C ATOM 402 C ASN A 26 -8.893 1.275 3.062 1.00 0.00 C ATOM 403 O ASN A 26 -9.689 2.205 2.962 1.00 0.00 O ATOM 404 CB ASN A 26 -9.430 -0.899 1.857 1.00 0.00 C ATOM 405 CG ASN A 26 -10.942 -0.651 1.857 1.00 0.00 C ATOM 406 OD1 ASN A 26 -11.526 -0.154 0.906 1.00 0.00 O ATOM 407 ND2 ASN A 26 -11.608 -1.020 2.929 1.00 0.00 N ATOM 0 H ASN A 26 -6.985 -0.938 1.674 1.00 0.00 H new ATOM 0 HA ASN A 26 -8.903 0.997 0.964 1.00 0.00 H new ATOM 0 HB2 ASN A 26 -9.169 -1.511 0.994 1.00 0.00 H new ATOM 0 HB3 ASN A 26 -9.162 -1.470 2.746 1.00 0.00 H new ATOM 0 HD21 ASN A 26 -12.619 -0.892 2.970 1.00 0.00 H new ATOM 0 HD22 ASN A 26 -11.114 -1.434 3.719 1.00 0.00 H new ATOM 414 N VAL A 27 -8.201 1.030 4.179 1.00 0.00 N ATOM 415 CA VAL A 27 -8.322 1.879 5.392 1.00 0.00 C ATOM 416 C VAL A 27 -7.767 3.316 5.215 1.00 0.00 C ATOM 417 O VAL A 27 -7.966 4.176 6.070 1.00 0.00 O ATOM 418 CB VAL A 27 -7.801 1.141 6.649 1.00 0.00 C ATOM 419 CG1 VAL A 27 -6.293 1.248 6.908 1.00 0.00 C ATOM 420 CG2 VAL A 27 -8.602 1.556 7.885 1.00 0.00 C ATOM 0 H VAL A 27 -7.548 0.253 4.279 1.00 0.00 H new ATOM 0 HA VAL A 27 -9.387 2.046 5.555 1.00 0.00 H new ATOM 0 HB VAL A 27 -7.960 0.084 6.436 1.00 0.00 H new ATOM 0 HG11 VAL A 27 -6.039 0.695 7.812 1.00 0.00 H new ATOM 0 HG12 VAL A 27 -5.748 0.830 6.062 1.00 0.00 H new ATOM 0 HG13 VAL A 27 -6.019 2.295 7.034 1.00 0.00 H new ATOM 0 HG21 VAL A 27 -8.222 1.027 8.759 1.00 0.00 H new ATOM 0 HG22 VAL A 27 -8.503 2.630 8.039 1.00 0.00 H new ATOM 0 HG23 VAL A 27 -9.653 1.306 7.738 1.00 0.00 H new ATOM 430 N HIS A 28 -6.964 3.498 4.168 1.00 0.00 N ATOM 431 CA HIS A 28 -6.435 4.788 3.757 1.00 0.00 C ATOM 432 C HIS A 28 -7.411 5.456 2.786 1.00 0.00 C ATOM 433 O HIS A 28 -8.264 6.241 3.200 1.00 0.00 O ATOM 434 CB HIS A 28 -5.028 4.637 3.173 1.00 0.00 C ATOM 435 CG HIS A 28 -4.007 4.123 4.158 1.00 0.00 C ATOM 436 ND1 HIS A 28 -3.533 4.881 5.213 1.00 0.00 N ATOM 437 CD2 HIS A 28 -3.374 2.916 4.237 1.00 0.00 C ATOM 438 CE1 HIS A 28 -2.656 4.156 5.890 1.00 0.00 C ATOM 439 NE2 HIS A 28 -2.558 2.939 5.284 1.00 0.00 N ATOM 0 H HIS A 28 -6.658 2.730 3.570 1.00 0.00 H new ATOM 0 HA HIS A 28 -6.337 5.439 4.626 1.00 0.00 H new ATOM 0 HB2 HIS A 28 -5.070 3.958 2.321 1.00 0.00 H new ATOM 0 HB3 HIS A 28 -4.697 5.604 2.794 1.00 0.00 H new ATOM 0 HD1 HIS A 28 -3.812 5.837 5.433 1.00 0.00 H new ATOM 0 HD2 HIS A 28 -3.513 2.084 3.563 1.00 0.00 H new ATOM 0 HE1 HIS A 28 -2.113 4.473 6.768 1.00 0.00 H new