USER MOD reduce.3.24.130724 H: found=0, std=0, add=173, rem=0, adj=8 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 178:sc= -0.186 USER MOD Set 1.2: A 11 CYS SG : rot 180:sc= -0.678 USER MOD Set 1.3: A 24 HIS :FLIP no HD1:sc= -0.847 X(o=-4.9!,f=-4.8) USER MOD Set 1.4: A 28 HIS :FLIP no HE2:sc= -3.08 F(o=-8.4!,f=-4.8) 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 -50:sc= 0.782 USER MOD Single : A 12 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 17 SER OG : rot 5:sc= 1.08 USER MOD Single : A 19 GLN : amide:sc= 0 X(o=0,f=-0.21) 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 8.911 -7.445 -2.405 1.00 0.00 N ATOM 95 CA TYR A 6 8.658 -6.217 -3.188 1.00 0.00 C ATOM 96 C TYR A 6 8.691 -4.960 -2.306 1.00 0.00 C ATOM 97 O TYR A 6 8.278 -4.982 -1.146 1.00 0.00 O ATOM 98 CB TYR A 6 7.295 -6.311 -3.879 1.00 0.00 C ATOM 99 CG TYR A 6 7.117 -7.545 -4.774 1.00 0.00 C ATOM 100 CD1 TYR A 6 6.698 -8.747 -4.221 1.00 0.00 C ATOM 101 CD2 TYR A 6 7.290 -7.428 -6.144 1.00 0.00 C ATOM 102 CE1 TYR A 6 6.452 -9.842 -5.038 1.00 0.00 C ATOM 103 CE2 TYR A 6 7.045 -8.517 -6.968 1.00 0.00 C ATOM 104 CZ TYR A 6 6.620 -9.721 -6.413 1.00 0.00 C ATOM 105 OH TYR A 6 6.331 -10.757 -7.229 1.00 0.00 O ATOM 0 HA TYR A 6 9.452 -6.133 -3.930 1.00 0.00 H new ATOM 0 HB2 TYR A 6 6.515 -6.315 -3.117 1.00 0.00 H new ATOM 0 HB3 TYR A 6 7.146 -5.416 -4.483 1.00 0.00 H new ATOM 0 HD1 TYR A 6 6.563 -8.831 -3.153 1.00 0.00 H new ATOM 0 HD2 TYR A 6 7.615 -6.490 -6.570 1.00 0.00 H new ATOM 0 HE1 TYR A 6 6.133 -10.780 -4.609 1.00 0.00 H new ATOM 0 HE2 TYR A 6 7.183 -8.431 -8.036 1.00 0.00 H new ATOM 0 HH TYR A 6 6.505 -10.500 -8.158 1.00 0.00 H new ATOM 115 N THR A 7 9.158 -3.882 -2.924 1.00 0.00 N ATOM 116 CA THR A 7 9.279 -2.533 -2.323 1.00 0.00 C ATOM 117 C THR A 7 8.035 -1.677 -2.630 1.00 0.00 C ATOM 118 O THR A 7 7.392 -1.848 -3.662 1.00 0.00 O ATOM 119 CB THR A 7 10.610 -1.933 -2.820 1.00 0.00 C ATOM 120 OG1 THR A 7 11.658 -2.700 -2.224 1.00 0.00 O ATOM 121 CG2 THR A 7 10.853 -0.451 -2.516 1.00 0.00 C ATOM 0 H THR A 7 9.478 -3.910 -3.892 1.00 0.00 H new ATOM 0 HA THR A 7 9.309 -2.573 -1.234 1.00 0.00 H new ATOM 0 HB THR A 7 10.576 -1.981 -3.908 1.00 0.00 H new ATOM 0 HG1 THR A 7 12.526 -2.351 -2.517 1.00 0.00 H new ATOM 0 HG21 THR A 7 11.821 -0.151 -2.917 1.00 0.00 H new ATOM 0 HG22 THR A 7 10.068 0.148 -2.977 1.00 0.00 H new ATOM 0 HG23 THR A 7 10.843 -0.294 -1.437 1.00 0.00 H new ATOM 129 N CYS A 8 7.777 -0.701 -1.756 1.00 0.00 N ATOM 130 CA CYS A 8 6.596 0.142 -1.824 1.00 0.00 C ATOM 131 C CYS A 8 6.998 1.485 -2.436 1.00 0.00 C ATOM 132 O CYS A 8 6.172 2.169 -3.039 1.00 0.00 O ATOM 133 CB CYS A 8 5.942 0.313 -0.452 1.00 0.00 C ATOM 134 SG CYS A 8 4.136 0.046 -0.581 1.00 0.00 S ATOM 0 H CYS A 8 8.394 -0.477 -0.975 1.00 0.00 H new ATOM 0 HA CYS A 8 5.844 -0.333 -2.455 1.00 0.00 H new ATOM 0 HB2 CYS A 8 6.373 -0.395 0.256 1.00 0.00 H new ATOM 0 HB3 CYS A 8 6.143 1.312 -0.066 1.00 0.00 H new ATOM 0 HG CYS A 8 3.597 0.147 0.598 1.00 0.00 H new ATOM 139 N SER A 9 8.306 1.779 -2.461 1.00 0.00 N ATOM 140 CA SER A 9 8.991 3.042 -2.842 1.00 0.00 C ATOM 141 C SER A 9 8.889 4.110 -1.743 1.00 0.00 C ATOM 142 O SER A 9 9.887 4.398 -1.088 1.00 0.00 O ATOM 143 CB SER A 9 8.635 3.630 -4.224 1.00 0.00 C ATOM 144 OG SER A 9 7.404 4.364 -4.244 1.00 0.00 O ATOM 0 H SER A 9 8.988 1.071 -2.188 1.00 0.00 H new ATOM 0 HA SER A 9 10.030 2.731 -2.947 1.00 0.00 H new ATOM 0 HB2 SER A 9 9.443 4.286 -4.548 1.00 0.00 H new ATOM 0 HB3 SER A 9 8.574 2.818 -4.949 1.00 0.00 H new ATOM 0 HG SER A 9 6.695 3.824 -3.837 1.00 0.00 H new ATOM 150 N PHE A 10 7.651 4.347 -1.327 1.00 0.00 N ATOM 151 CA PHE A 10 7.295 5.296 -0.257 1.00 0.00 C ATOM 152 C PHE A 10 7.818 4.926 1.141 1.00 0.00 C ATOM 153 O PHE A 10 8.228 5.829 1.867 1.00 0.00 O ATOM 154 CB PHE A 10 5.782 5.342 -0.213 1.00 0.00 C ATOM 155 CG PHE A 10 5.106 6.698 -0.392 1.00 0.00 C ATOM 156 CD1 PHE A 10 5.145 7.643 0.626 1.00 0.00 C ATOM 157 CD2 PHE A 10 4.218 6.852 -1.450 1.00 0.00 C ATOM 158 CE1 PHE A 10 4.298 8.744 0.579 1.00 0.00 C ATOM 159 CE2 PHE A 10 3.368 7.949 -1.495 1.00 0.00 C ATOM 160 CZ PHE A 10 3.415 8.899 -0.482 1.00 0.00 C ATOM 0 H PHE A 10 6.840 3.877 -1.729 1.00 0.00 H new ATOM 0 HA PHE A 10 7.762 6.252 -0.494 1.00 0.00 H new ATOM 0 HB2 PHE A 10 5.404 4.675 -0.987 1.00 0.00 H new ATOM 0 HB3 PHE A 10 5.462 4.932 0.745 1.00 0.00 H new ATOM 0 HD1 PHE A 10 5.831 7.522 1.451 1.00 0.00 H new ATOM 0 HD2 PHE A 10 4.189 6.116 -2.240 1.00 0.00 H new ATOM 0 HE1 PHE A 10 4.326 9.480 1.369 1.00 0.00 H new ATOM 0 HE2 PHE A 10 2.673 8.063 -2.314 1.00 0.00 H new ATOM 0 HZ PHE A 10 2.764 9.760 -0.520 1.00 0.00 H new ATOM 170 N CYS A 11 7.781 3.642 1.532 1.00 0.00 N ATOM 171 CA CYS A 11 8.421 3.261 2.780 1.00 0.00 C ATOM 172 C CYS A 11 9.669 2.441 2.446 1.00 0.00 C ATOM 173 O CYS A 11 10.349 1.947 3.344 1.00 0.00 O ATOM 174 CB CYS A 11 7.464 2.496 3.696 1.00 0.00 C ATOM 175 SG CYS A 11 6.967 0.920 2.907 1.00 0.00 S ATOM 0 H CYS A 11 7.331 2.884 1.019 1.00 0.00 H new ATOM 0 HA CYS A 11 8.710 4.155 3.332 1.00 0.00 H new ATOM 0 HB2 CYS A 11 7.945 2.297 4.653 1.00 0.00 H new ATOM 0 HB3 CYS A 11 6.582 3.103 3.903 1.00 0.00 H new ATOM 0 HG CYS A 11 6.156 0.277 3.694 1.00 0.00 H new ATOM 180 N LYS A 12 10.108 2.424 1.182 1.00 0.00 N ATOM 181 CA LYS A 12 11.165 1.528 0.644 1.00 0.00 C ATOM 182 C LYS A 12 11.274 0.085 1.209 1.00 0.00 C ATOM 183 O LYS A 12 12.130 -0.692 0.789 1.00 0.00 O ATOM 184 CB LYS A 12 12.528 2.248 0.657 1.00 0.00 C ATOM 185 CG LYS A 12 13.158 2.477 2.040 1.00 0.00 C ATOM 186 CD LYS A 12 14.561 3.074 1.898 1.00 0.00 C ATOM 187 CE LYS A 12 15.504 2.585 3.003 1.00 0.00 C ATOM 188 NZ LYS A 12 15.689 3.544 4.103 1.00 0.00 N ATOM 0 H LYS A 12 9.730 3.052 0.472 1.00 0.00 H new ATOM 0 HA LYS A 12 10.828 1.333 -0.374 1.00 0.00 H new ATOM 0 HB2 LYS A 12 13.227 1.670 0.053 1.00 0.00 H new ATOM 0 HB3 LYS A 12 12.410 3.216 0.169 1.00 0.00 H new ATOM 0 HG2 LYS A 12 12.529 3.147 2.626 1.00 0.00 H new ATOM 0 HG3 LYS A 12 13.211 1.533 2.583 1.00 0.00 H new ATOM 0 HD2 LYS A 12 14.973 2.807 0.925 1.00 0.00 H new ATOM 0 HD3 LYS A 12 14.498 4.162 1.930 1.00 0.00 H new ATOM 0 HE2 LYS A 12 15.116 1.652 3.411 1.00 0.00 H new ATOM 0 HE3 LYS A 12 16.476 2.361 2.563 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 16.338 3.142 4.809 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 16.089 4.428 3.729 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 14.771 3.741 4.550 1.00 0.00 H new ATOM 202 N ARG A 13 10.224 -0.342 1.908 1.00 0.00 N ATOM 203 CA ARG A 13 10.176 -1.606 2.660 1.00 0.00 C ATOM 204 C ARG A 13 9.877 -2.774 1.710 1.00 0.00 C ATOM 205 O ARG A 13 9.173 -2.627 0.713 1.00 0.00 O ATOM 206 CB ARG A 13 9.089 -1.506 3.736 1.00 0.00 C ATOM 207 CG ARG A 13 9.322 -2.422 4.939 1.00 0.00 C ATOM 208 CD ARG A 13 9.850 -1.626 6.137 1.00 0.00 C ATOM 209 NE ARG A 13 8.818 -1.517 7.189 1.00 0.00 N ATOM 210 CZ ARG A 13 8.499 -2.452 8.092 1.00 0.00 C ATOM 211 NH1 ARG A 13 9.161 -3.598 8.185 1.00 0.00 N ATOM 212 NH2 ARG A 13 7.541 -2.227 8.980 1.00 0.00 N ATOM 0 H ARG A 13 9.357 0.192 1.972 1.00 0.00 H new ATOM 0 HA ARG A 13 11.141 -1.787 3.134 1.00 0.00 H new ATOM 0 HB2 ARG A 13 9.029 -0.475 4.083 1.00 0.00 H new ATOM 0 HB3 ARG A 13 8.125 -1.748 3.289 1.00 0.00 H new ATOM 0 HG2 ARG A 13 8.390 -2.918 5.209 1.00 0.00 H new ATOM 0 HG3 ARG A 13 10.034 -3.203 4.674 1.00 0.00 H new ATOM 0 HD2 ARG A 13 10.738 -2.113 6.541 1.00 0.00 H new ATOM 0 HD3 ARG A 13 10.153 -0.630 5.813 1.00 0.00 H new ATOM 0 HE ARG A 13 8.296 -0.641 7.231 1.00 0.00 H new ATOM 0 HH11 ARG A 13 9.941 -3.789 7.556 1.00 0.00 H new ATOM 0 HH12 ARG A 13 8.890 -4.288 8.886 1.00 0.00 H new ATOM 0 HH21 ARG A 13 7.042 -1.337 8.978 1.00 0.00 H new ATOM 0 HH22 ARG A 13 7.303 -2.944 9.666 1.00 0.00 H new ATOM 226 N GLU A 14 10.407 -3.916 2.113 1.00 0.00 N ATOM 227 CA GLU A 14 10.328 -5.175 1.350 1.00 0.00 C ATOM 228 C GLU A 14 9.335 -6.133 2.023 1.00 0.00 C ATOM 229 O GLU A 14 9.450 -6.449 3.204 1.00 0.00 O ATOM 230 CB GLU A 14 11.718 -5.799 1.277 1.00 0.00 C ATOM 231 CG GLU A 14 12.637 -5.005 0.344 1.00 0.00 C ATOM 232 CD GLU A 14 14.102 -5.305 0.659 1.00 0.00 C ATOM 233 OE1 GLU A 14 14.557 -6.401 0.257 1.00 0.00 O ATOM 234 OE2 GLU A 14 14.714 -4.458 1.338 1.00 0.00 O ATOM 0 H GLU A 14 10.915 -4.008 2.993 1.00 0.00 H new ATOM 0 HA GLU A 14 9.974 -4.975 0.339 1.00 0.00 H new ATOM 0 HB2 GLU A 14 12.155 -5.837 2.275 1.00 0.00 H new ATOM 0 HB3 GLU A 14 11.639 -6.827 0.924 1.00 0.00 H new ATOM 0 HG2 GLU A 14 12.422 -5.261 -0.693 1.00 0.00 H new ATOM 0 HG3 GLU A 14 12.445 -3.938 0.456 1.00 0.00 H new ATOM 241 N PHE A 15 8.307 -6.437 1.252 1.00 0.00 N ATOM 242 CA PHE A 15 7.184 -7.289 1.704 1.00 0.00 C ATOM 243 C PHE A 15 7.005 -8.529 0.809 1.00 0.00 C ATOM 244 O PHE A 15 7.163 -8.468 -0.408 1.00 0.00 O ATOM 245 CB PHE A 15 5.885 -6.491 1.670 1.00 0.00 C ATOM 246 CG PHE A 15 5.880 -5.123 2.356 1.00 0.00 C ATOM 247 CD1 PHE A 15 6.291 -3.996 1.654 1.00 0.00 C ATOM 248 CD2 PHE A 15 5.305 -4.991 3.612 1.00 0.00 C ATOM 249 CE1 PHE A 15 6.122 -2.735 2.208 1.00 0.00 C ATOM 250 CE2 PHE A 15 5.136 -3.729 4.167 1.00 0.00 C ATOM 251 CZ PHE A 15 5.542 -2.599 3.464 1.00 0.00 C ATOM 0 H PHE A 15 8.212 -6.108 0.291 1.00 0.00 H new ATOM 0 HA PHE A 15 7.418 -7.616 2.717 1.00 0.00 H new ATOM 0 HB2 PHE A 15 5.607 -6.345 0.626 1.00 0.00 H new ATOM 0 HB3 PHE A 15 5.104 -7.099 2.126 1.00 0.00 H new ATOM 0 HD1 PHE A 15 6.742 -4.102 0.678 1.00 0.00 H new ATOM 0 HD2 PHE A 15 4.989 -5.868 4.157 1.00 0.00 H new ATOM 0 HE1 PHE A 15 6.441 -1.859 1.663 1.00 0.00 H new ATOM 0 HE2 PHE A 15 4.689 -3.625 5.145 1.00 0.00 H new ATOM 0 HZ PHE A 15 5.407 -1.617 3.894 1.00 0.00 H new ATOM 261 N ARG A 16 6.405 -9.534 1.428 1.00 0.00 N ATOM 262 CA ARG A 16 6.184 -10.887 0.853 1.00 0.00 C ATOM 263 C ARG A 16 4.702 -11.158 0.496 1.00 0.00 C ATOM 264 O ARG A 16 4.059 -12.072 1.010 1.00 0.00 O ATOM 265 CB ARG A 16 6.770 -11.919 1.835 1.00 0.00 C ATOM 266 CG ARG A 16 6.274 -11.732 3.281 1.00 0.00 C ATOM 267 CD ARG A 16 7.066 -12.544 4.309 1.00 0.00 C ATOM 268 NE ARG A 16 6.553 -13.916 4.484 1.00 0.00 N ATOM 269 CZ ARG A 16 5.462 -14.288 5.164 1.00 0.00 C ATOM 270 NH1 ARG A 16 4.578 -13.420 5.640 1.00 0.00 N ATOM 271 NH2 ARG A 16 5.192 -15.575 5.315 1.00 0.00 N ATOM 0 H ARG A 16 6.040 -9.445 2.376 1.00 0.00 H new ATOM 0 HA ARG A 16 6.700 -10.965 -0.104 1.00 0.00 H new ATOM 0 HB2 ARG A 16 6.510 -12.922 1.496 1.00 0.00 H new ATOM 0 HB3 ARG A 16 7.858 -11.849 1.819 1.00 0.00 H new ATOM 0 HG2 ARG A 16 6.331 -10.675 3.542 1.00 0.00 H new ATOM 0 HG3 ARG A 16 5.223 -12.017 3.336 1.00 0.00 H new ATOM 0 HD2 ARG A 16 8.110 -12.590 4.000 1.00 0.00 H new ATOM 0 HD3 ARG A 16 7.040 -12.028 5.269 1.00 0.00 H new ATOM 0 HE ARG A 16 7.088 -14.662 4.039 1.00 0.00 H new ATOM 0 HH11 ARG A 16 4.715 -12.420 5.493 1.00 0.00 H new ATOM 0 HH12 ARG A 16 3.761 -13.753 6.152 1.00 0.00 H new ATOM 0 HH21 ARG A 16 5.814 -16.277 4.914 1.00 0.00 H new ATOM 0 HH22 ARG A 16 4.362 -15.865 5.832 1.00 0.00 H new ATOM 285 N SER A 17 4.144 -10.289 -0.344 1.00 0.00 N ATOM 286 CA SER A 17 2.711 -10.342 -0.746 1.00 0.00 C ATOM 287 C SER A 17 2.420 -9.527 -2.018 1.00 0.00 C ATOM 288 O SER A 17 3.243 -8.723 -2.443 1.00 0.00 O ATOM 289 CB SER A 17 1.796 -9.825 0.373 1.00 0.00 C ATOM 290 OG SER A 17 1.778 -10.728 1.479 1.00 0.00 O ATOM 0 H SER A 17 4.660 -9.522 -0.774 1.00 0.00 H new ATOM 0 HA SER A 17 2.505 -11.393 -0.947 1.00 0.00 H new ATOM 0 HB2 SER A 17 2.140 -8.845 0.705 1.00 0.00 H new ATOM 0 HB3 SER A 17 0.784 -9.695 -0.011 1.00 0.00 H new ATOM 0 HG SER A 17 2.422 -11.450 1.323 1.00 0.00 H new ATOM 296 N ALA A 18 1.264 -9.793 -2.622 1.00 0.00 N ATOM 297 CA ALA A 18 0.786 -9.042 -3.811 1.00 0.00 C ATOM 298 C ALA A 18 -0.582 -8.338 -3.640 1.00 0.00 C ATOM 299 O ALA A 18 -1.164 -7.827 -4.591 1.00 0.00 O ATOM 300 CB ALA A 18 0.753 -10.011 -4.996 1.00 0.00 C ATOM 0 H ALA A 18 0.626 -10.527 -2.314 1.00 0.00 H new ATOM 0 HA ALA A 18 1.485 -8.222 -3.975 1.00 0.00 H new ATOM 0 HB1 ALA A 18 0.405 -9.486 -5.886 1.00 0.00 H new ATOM 0 HB2 ALA A 18 1.755 -10.402 -5.174 1.00 0.00 H new ATOM 0 HB3 ALA A 18 0.076 -10.836 -4.773 1.00 0.00 H new ATOM 306 N GLN A 19 -0.974 -8.158 -2.382 1.00 0.00 N ATOM 307 CA GLN A 19 -2.280 -7.568 -1.998 1.00 0.00 C ATOM 308 C GLN A 19 -2.149 -6.514 -0.886 1.00 0.00 C ATOM 309 O GLN A 19 -2.381 -5.328 -1.120 1.00 0.00 O ATOM 310 CB GLN A 19 -3.305 -8.661 -1.649 1.00 0.00 C ATOM 311 CG GLN A 19 -2.806 -9.698 -0.630 1.00 0.00 C ATOM 312 CD GLN A 19 -3.881 -10.706 -0.225 1.00 0.00 C ATOM 313 OE1 GLN A 19 -5.043 -10.396 -0.013 1.00 0.00 O ATOM 314 NE2 GLN A 19 -3.465 -11.929 0.016 1.00 0.00 N ATOM 0 H GLN A 19 -0.397 -8.416 -1.582 1.00 0.00 H new ATOM 0 HA GLN A 19 -2.658 -7.035 -2.870 1.00 0.00 H new ATOM 0 HB2 GLN A 19 -4.204 -8.187 -1.256 1.00 0.00 H new ATOM 0 HB3 GLN A 19 -3.592 -9.178 -2.564 1.00 0.00 H new ATOM 0 HG2 GLN A 19 -1.955 -10.233 -1.052 1.00 0.00 H new ATOM 0 HG3 GLN A 19 -2.448 -9.181 0.260 1.00 0.00 H new ATOM 0 HE21 GLN A 19 -2.493 -12.182 -0.163 1.00 0.00 H new ATOM 0 HE22 GLN A 19 -4.114 -12.626 0.382 1.00 0.00 H new ATOM 323 N ALA A 20 -1.573 -6.959 0.235 1.00 0.00 N ATOM 324 CA ALA A 20 -1.175 -6.099 1.366 1.00 0.00 C ATOM 325 C ALA A 20 -0.366 -4.870 0.923 1.00 0.00 C ATOM 326 O ALA A 20 -0.720 -3.769 1.309 1.00 0.00 O ATOM 327 CB ALA A 20 -0.369 -6.925 2.372 1.00 0.00 C ATOM 0 H ALA A 20 -1.364 -7.945 0.390 1.00 0.00 H new ATOM 0 HA ALA A 20 -2.087 -5.723 1.829 1.00 0.00 H new ATOM 0 HB1 ALA A 20 -0.074 -6.292 3.209 1.00 0.00 H new ATOM 0 HB2 ALA A 20 -0.981 -7.749 2.739 1.00 0.00 H new ATOM 0 HB3 ALA A 20 0.522 -7.323 1.886 1.00 0.00 H new ATOM 333 N LEU A 21 0.488 -5.049 -0.085 1.00 0.00 N ATOM 334 CA LEU A 21 1.316 -3.978 -0.678 1.00 0.00 C ATOM 335 C LEU A 21 0.529 -2.925 -1.460 1.00 0.00 C ATOM 336 O LEU A 21 0.671 -1.750 -1.153 1.00 0.00 O ATOM 337 CB LEU A 21 2.407 -4.533 -1.595 1.00 0.00 C ATOM 338 CG LEU A 21 3.547 -5.181 -0.815 1.00 0.00 C ATOM 339 CD1 LEU A 21 3.150 -6.562 -0.297 1.00 0.00 C ATOM 340 CD2 LEU A 21 4.783 -5.262 -1.702 1.00 0.00 C ATOM 0 H LEU A 21 0.632 -5.957 -0.527 1.00 0.00 H new ATOM 0 HA LEU A 21 1.758 -3.490 0.190 1.00 0.00 H new ATOM 0 HB2 LEU A 21 1.970 -5.267 -2.272 1.00 0.00 H new ATOM 0 HB3 LEU A 21 2.804 -3.727 -2.212 1.00 0.00 H new ATOM 0 HG LEU A 21 3.773 -4.566 0.056 1.00 0.00 H new ATOM 0 HD11 LEU A 21 3.983 -6.997 0.254 1.00 0.00 H new ATOM 0 HD12 LEU A 21 2.288 -6.469 0.363 1.00 0.00 H new ATOM 0 HD13 LEU A 21 2.895 -7.207 -1.138 1.00 0.00 H new ATOM 0 HD21 LEU A 21 5.599 -5.725 -1.147 1.00 0.00 H new ATOM 0 HD22 LEU A 21 4.559 -5.861 -2.585 1.00 0.00 H new ATOM 0 HD23 LEU A 21 5.076 -4.258 -2.010 1.00 0.00 H new ATOM 352 N GLY A 22 -0.329 -3.365 -2.393 1.00 0.00 N ATOM 353 CA GLY A 22 -1.199 -2.458 -3.176 1.00 0.00 C ATOM 354 C GLY A 22 -2.061 -1.580 -2.253 1.00 0.00 C ATOM 355 O GLY A 22 -1.937 -0.356 -2.267 1.00 0.00 O ATOM 0 H GLY A 22 -0.443 -4.351 -2.629 1.00 0.00 H new ATOM 0 HA2 GLY A 22 -0.585 -1.824 -3.816 1.00 0.00 H new ATOM 0 HA3 GLY A 22 -1.844 -3.044 -3.831 1.00 0.00 H new ATOM 359 N GLY A 23 -2.706 -2.263 -1.297 1.00 0.00 N ATOM 360 CA GLY A 23 -3.484 -1.607 -0.225 1.00 0.00 C ATOM 361 C GLY A 23 -2.626 -0.688 0.662 1.00 0.00 C ATOM 362 O GLY A 23 -2.989 0.465 0.890 1.00 0.00 O ATOM 0 H GLY A 23 -2.706 -3.281 -1.241 1.00 0.00 H new ATOM 0 HA2 GLY A 23 -4.289 -1.024 -0.672 1.00 0.00 H new ATOM 0 HA3 GLY A 23 -3.951 -2.371 0.397 1.00 0.00 H new ATOM 366 N HIS A 24 -1.425 -1.155 1.013 1.00 0.00 N ATOM 367 CA HIS A 24 -0.561 -0.436 1.935 1.00 0.00 C ATOM 368 C HIS A 24 0.013 0.801 1.243 1.00 0.00 C ATOM 369 O HIS A 24 0.226 1.831 1.880 1.00 0.00 O ATOM 370 CB HIS A 24 0.523 -1.359 2.495 1.00 0.00 C ATOM 371 CG HIS A 24 1.665 -0.631 3.163 1.00 0.00 C ATOM 372 ND1 HIS A 24 2.570 0.259 2.664 1.00 0.00 N flip ATOM 373 CD2 HIS A 24 1.971 -0.788 4.503 1.00 0.00 C flip ATOM 374 CE1 HIS A 24 3.384 0.626 3.645 1.00 0.00 C flip ATOM 375 NE2 HIS A 24 3.015 -0.023 4.787 1.00 0.00 N flip ATOM 0 H HIS A 24 -1.034 -2.031 0.668 1.00 0.00 H new ATOM 0 HA HIS A 24 -1.142 -0.093 2.791 1.00 0.00 H new ATOM 0 HB2 HIS A 24 0.069 -2.040 3.215 1.00 0.00 H new ATOM 0 HB3 HIS A 24 0.920 -1.970 1.684 1.00 0.00 H new ATOM 0 HD2 HIS A 24 1.448 -1.426 5.200 1.00 0.00 H new ATOM 0 HE1 HIS A 24 4.204 1.323 3.555 1.00 0.00 H new ATOM 0 HE2 HIS A 24 3.464 0.065 5.699 1.00 0.00 H new ATOM 383 N MET A 25 0.337 0.671 -0.044 1.00 0.00 N ATOM 384 CA MET A 25 0.789 1.765 -0.926 1.00 0.00 C ATOM 385 C MET A 25 -0.312 2.816 -1.146 1.00 0.00 C ATOM 386 O MET A 25 -0.033 4.010 -1.169 1.00 0.00 O ATOM 387 CB MET A 25 1.246 1.171 -2.264 1.00 0.00 C ATOM 388 CG MET A 25 2.413 1.945 -2.890 1.00 0.00 C ATOM 389 SD MET A 25 1.966 3.496 -3.747 1.00 0.00 S ATOM 390 CE MET A 25 1.607 2.831 -5.359 1.00 0.00 C ATOM 0 H MET A 25 0.293 -0.228 -0.525 1.00 0.00 H new ATOM 0 HA MET A 25 1.622 2.277 -0.445 1.00 0.00 H new ATOM 0 HB2 MET A 25 1.544 0.133 -2.113 1.00 0.00 H new ATOM 0 HB3 MET A 25 0.406 1.164 -2.959 1.00 0.00 H new ATOM 0 HG2 MET A 25 3.132 2.179 -2.105 1.00 0.00 H new ATOM 0 HG3 MET A 25 2.919 1.291 -3.601 1.00 0.00 H new ATOM 0 HE1 MET A 25 1.312 3.639 -6.028 1.00 0.00 H new ATOM 0 HE2 MET A 25 2.495 2.337 -5.755 1.00 0.00 H new ATOM 0 HE3 MET A 25 0.794 2.109 -5.282 1.00 0.00 H new ATOM 400 N ASN A 26 -1.554 2.349 -1.265 1.00 0.00 N ATOM 401 CA ASN A 26 -2.739 3.223 -1.361 1.00 0.00 C ATOM 402 C ASN A 26 -3.018 4.021 -0.071 1.00 0.00 C ATOM 403 O ASN A 26 -3.452 5.165 -0.153 1.00 0.00 O ATOM 404 CB ASN A 26 -3.958 2.399 -1.786 1.00 0.00 C ATOM 405 CG ASN A 26 -5.117 3.298 -2.228 1.00 0.00 C ATOM 406 OD1 ASN A 26 -6.110 3.483 -1.541 1.00 0.00 O ATOM 407 ND2 ASN A 26 -5.024 3.820 -3.432 1.00 0.00 N ATOM 0 H ASN A 26 -1.775 1.354 -1.298 1.00 0.00 H new ATOM 0 HA ASN A 26 -2.527 3.972 -2.124 1.00 0.00 H new ATOM 0 HB2 ASN A 26 -3.681 1.733 -2.603 1.00 0.00 H new ATOM 0 HB3 ASN A 26 -4.280 1.770 -0.956 1.00 0.00 H new ATOM 0 HD21 ASN A 26 -5.787 4.387 -3.802 1.00 0.00 H new ATOM 0 HD22 ASN A 26 -4.189 3.658 -3.995 1.00 0.00 H new ATOM 414 N VAL A 27 -2.754 3.420 1.092 1.00 0.00 N ATOM 415 CA VAL A 27 -2.849 4.141 2.382 1.00 0.00 C ATOM 416 C VAL A 27 -1.810 5.277 2.544 1.00 0.00 C ATOM 417 O VAL A 27 -1.932 6.105 3.447 1.00 0.00 O ATOM 418 CB VAL A 27 -2.920 3.160 3.575 1.00 0.00 C ATOM 419 CG1 VAL A 27 -1.573 2.696 4.143 1.00 0.00 C ATOM 420 CG2 VAL A 27 -3.812 3.729 4.681 1.00 0.00 C ATOM 0 H VAL A 27 -2.474 2.443 1.176 1.00 0.00 H new ATOM 0 HA VAL A 27 -3.799 4.675 2.375 1.00 0.00 H new ATOM 0 HB VAL A 27 -3.360 2.253 3.161 1.00 0.00 H new ATOM 0 HG11 VAL A 27 -1.745 2.012 4.974 1.00 0.00 H new ATOM 0 HG12 VAL A 27 -1.006 2.185 3.364 1.00 0.00 H new ATOM 0 HG13 VAL A 27 -1.009 3.560 4.495 1.00 0.00 H new ATOM 0 HG21 VAL A 27 -3.852 3.027 5.514 1.00 0.00 H new ATOM 0 HG22 VAL A 27 -3.403 4.678 5.026 1.00 0.00 H new ATOM 0 HG23 VAL A 27 -4.818 3.888 4.292 1.00 0.00 H new ATOM 430 N HIS A 28 -0.756 5.276 1.717 1.00 0.00 N ATOM 431 CA HIS A 28 0.266 6.308 1.769 1.00 0.00 C ATOM 432 C HIS A 28 -0.380 7.680 1.567 1.00 0.00 C ATOM 433 O HIS A 28 -1.228 7.848 0.692 1.00 0.00 O ATOM 434 CB HIS A 28 1.378 6.021 0.758 1.00 0.00 C ATOM 435 CG HIS A 28 2.264 4.858 1.132 1.00 0.00 C ATOM 436 ND1 HIS A 28 2.997 4.010 0.356 1.00 0.00 N flip ATOM 437 CD2 HIS A 28 2.468 4.463 2.443 1.00 0.00 C flip ATOM 438 CE1 HIS A 28 3.616 3.143 1.149 1.00 0.00 C flip ATOM 439 NE2 HIS A 28 3.289 3.422 2.443 1.00 0.00 N flip ATOM 0 H HIS A 28 -0.596 4.565 1.004 1.00 0.00 H new ATOM 0 HA HIS A 28 0.739 6.309 2.751 1.00 0.00 H new ATOM 0 HB2 HIS A 28 0.928 5.823 -0.215 1.00 0.00 H new ATOM 0 HB3 HIS A 28 1.994 6.913 0.649 1.00 0.00 H new ATOM 0 HD1 HIS A 28 3.059 4.037 -0.662 1.00 0.00 H new ATOM 0 HD2 HIS A 28 2.032 4.924 3.317 1.00 0.00 H new ATOM 0 HE1 HIS A 28 4.270 2.348 0.823 1.00 0.00 H new