USER MOD reduce.3.24.130724 H: found=0, std=0, add=147, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 147 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 Single : A 7 SER OG : rot -11:sc= 0.463! USER MOD Single : A 9 SER OG : rot 50:sc= 0.0252 USER MOD Single : A 12 THR OG1 : rot -33:sc= -0.0581! USER MOD Single : A 13 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 16 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 17 GLN : amide:sc= -3.41! C(o=-3.4!,f=-6.7!) USER MOD Single : A 18 LYS NZ :NH3+ -165:sc= 0 (180deg=-0.126) USER MOD Single : A 19 CYS SG : rot 120:sc= 0.159 USER MOD Single : A 20 ASN : amide:sc=-0.00998 X(o=-0.01,f=0) USER MOD Single : A 23 HIS : no HE2:sc= 1.03 K(o=1,f=-5.5!) USER MOD ----------------------------------------------------------------- ATOM 81 N CYS A 6 2.412 4.610 -4.520 1.00 0.00 N ATOM 82 CA CYS A 6 3.672 3.904 -4.301 1.00 0.00 C ATOM 83 C CYS A 6 3.763 2.677 -5.202 1.00 0.00 C ATOM 84 O CYS A 6 4.489 1.728 -4.903 1.00 0.00 O ATOM 85 CB CYS A 6 3.783 3.474 -2.837 1.00 0.00 C ATOM 86 SG CYS A 6 2.444 2.325 -2.438 1.00 0.00 S ATOM 0 HA CYS A 6 4.492 4.580 -4.544 1.00 0.00 H new ATOM 0 HB2 CYS A 6 4.748 2.999 -2.659 1.00 0.00 H new ATOM 0 HB3 CYS A 6 3.732 4.347 -2.186 1.00 0.00 H new ATOM 91 N SER A 7 3.025 2.703 -6.306 1.00 0.00 N ATOM 92 CA SER A 7 3.033 1.586 -7.245 1.00 0.00 C ATOM 93 C SER A 7 4.420 1.413 -7.857 1.00 0.00 C ATOM 94 O SER A 7 4.964 2.340 -8.456 1.00 0.00 O ATOM 95 CB SER A 7 2.012 1.831 -8.356 1.00 0.00 C ATOM 96 OG SER A 7 2.595 2.652 -9.358 1.00 0.00 O ATOM 0 H SER A 7 2.418 3.478 -6.572 1.00 0.00 H new ATOM 0 HA SER A 7 2.770 0.678 -6.703 1.00 0.00 H new ATOM 0 HB2 SER A 7 1.693 0.882 -8.788 1.00 0.00 H new ATOM 0 HB3 SER A 7 1.122 2.311 -7.948 1.00 0.00 H new ATOM 0 HG SER A 7 3.447 3.010 -9.033 1.00 0.00 H new ATOM 102 N GLY A 8 4.986 0.220 -7.700 1.00 0.00 N ATOM 103 CA GLY A 8 6.310 -0.063 -8.243 1.00 0.00 C ATOM 104 C GLY A 8 6.213 -0.928 -9.495 1.00 0.00 C ATOM 105 O GLY A 8 5.741 -0.475 -10.538 1.00 0.00 O ATOM 0 H GLY A 8 4.553 -0.560 -7.206 1.00 0.00 H new ATOM 0 HA2 GLY A 8 6.817 0.872 -8.481 1.00 0.00 H new ATOM 0 HA3 GLY A 8 6.914 -0.571 -7.491 1.00 0.00 H new ATOM 109 N SER A 9 6.665 -2.175 -9.383 1.00 0.00 N ATOM 110 CA SER A 9 6.628 -3.103 -10.508 1.00 0.00 C ATOM 111 C SER A 9 5.589 -4.194 -10.267 1.00 0.00 C ATOM 112 O SER A 9 5.853 -5.170 -9.564 1.00 0.00 O ATOM 113 CB SER A 9 8.003 -3.740 -10.706 1.00 0.00 C ATOM 114 OG SER A 9 8.597 -3.977 -9.436 1.00 0.00 O ATOM 0 H SER A 9 7.060 -2.564 -8.527 1.00 0.00 H new ATOM 0 HA SER A 9 6.354 -2.547 -11.405 1.00 0.00 H new ATOM 0 HB2 SER A 9 7.907 -4.676 -11.256 1.00 0.00 H new ATOM 0 HB3 SER A 9 8.638 -3.084 -11.301 1.00 0.00 H new ATOM 0 HG SER A 9 7.956 -4.440 -8.857 1.00 0.00 H new ATOM 120 N ARG A 10 4.410 -4.022 -10.853 1.00 0.00 N ATOM 121 CA ARG A 10 3.338 -4.999 -10.696 1.00 0.00 C ATOM 122 C ARG A 10 3.109 -5.311 -9.220 1.00 0.00 C ATOM 123 O ARG A 10 2.423 -6.276 -8.881 1.00 0.00 O ATOM 124 CB ARG A 10 3.691 -6.288 -11.442 1.00 0.00 C ATOM 125 CG ARG A 10 3.986 -5.967 -12.908 1.00 0.00 C ATOM 126 CD ARG A 10 3.894 -7.248 -13.738 1.00 0.00 C ATOM 127 NE ARG A 10 2.516 -7.486 -14.149 1.00 0.00 N ATOM 128 CZ ARG A 10 2.212 -8.450 -15.011 1.00 0.00 C ATOM 129 NH1 ARG A 10 3.155 -9.205 -15.506 1.00 0.00 N ATOM 130 NH2 ARG A 10 0.971 -8.643 -15.364 1.00 0.00 N ATOM 0 H ARG A 10 4.172 -3.221 -11.438 1.00 0.00 H new ATOM 0 HA ARG A 10 2.424 -4.576 -11.113 1.00 0.00 H new ATOM 0 HB2 ARG A 10 4.558 -6.761 -10.981 1.00 0.00 H new ATOM 0 HB3 ARG A 10 2.866 -6.998 -11.373 1.00 0.00 H new ATOM 0 HG2 ARG A 10 3.276 -5.228 -13.280 1.00 0.00 H new ATOM 0 HG3 ARG A 10 4.980 -5.530 -13.003 1.00 0.00 H new ATOM 0 HD2 ARG A 10 4.534 -7.167 -14.617 1.00 0.00 H new ATOM 0 HD3 ARG A 10 4.258 -8.094 -13.155 1.00 0.00 H new ATOM 0 HE ARG A 10 1.772 -6.902 -13.768 1.00 0.00 H new ATOM 0 HH11 ARG A 10 4.126 -9.055 -15.231 1.00 0.00 H new ATOM 0 HH12 ARG A 10 2.921 -9.945 -16.168 1.00 0.00 H new ATOM 0 HH21 ARG A 10 0.233 -8.054 -14.978 1.00 0.00 H new ATOM 0 HH22 ARG A 10 0.738 -9.383 -16.026 1.00 0.00 H new ATOM 144 N ARG A 11 3.689 -4.488 -8.349 1.00 0.00 N ATOM 145 CA ARG A 11 3.545 -4.682 -6.908 1.00 0.00 C ATOM 146 C ARG A 11 3.091 -3.391 -6.237 1.00 0.00 C ATOM 147 O ARG A 11 3.402 -2.294 -6.703 1.00 0.00 O ATOM 148 CB ARG A 11 4.879 -5.127 -6.308 1.00 0.00 C ATOM 149 CG ARG A 11 4.634 -5.817 -4.965 1.00 0.00 C ATOM 150 CD ARG A 11 5.912 -5.767 -4.125 1.00 0.00 C ATOM 151 NE ARG A 11 7.084 -5.954 -4.973 1.00 0.00 N ATOM 152 CZ ARG A 11 8.283 -5.529 -4.591 1.00 0.00 C ATOM 153 NH1 ARG A 11 8.427 -4.931 -3.440 1.00 0.00 N ATOM 154 NH2 ARG A 11 9.319 -5.710 -5.365 1.00 0.00 N ATOM 0 H ARG A 11 4.260 -3.685 -8.614 1.00 0.00 H new ATOM 0 HA ARG A 11 2.793 -5.452 -6.736 1.00 0.00 H new ATOM 0 HB2 ARG A 11 5.387 -5.808 -6.991 1.00 0.00 H new ATOM 0 HB3 ARG A 11 5.533 -4.266 -6.172 1.00 0.00 H new ATOM 0 HG2 ARG A 11 3.818 -5.325 -4.435 1.00 0.00 H new ATOM 0 HG3 ARG A 11 4.332 -6.852 -5.126 1.00 0.00 H new ATOM 0 HD2 ARG A 11 5.978 -4.810 -3.608 1.00 0.00 H new ATOM 0 HD3 ARG A 11 5.882 -6.542 -3.359 1.00 0.00 H new ATOM 0 HE ARG A 11 6.981 -6.419 -5.875 1.00 0.00 H new ATOM 0 HH11 ARG A 11 7.619 -4.790 -2.834 1.00 0.00 H new ATOM 0 HH12 ARG A 11 9.348 -4.605 -3.147 1.00 0.00 H new ATOM 0 HH21 ARG A 11 9.208 -6.178 -6.264 1.00 0.00 H new ATOM 0 HH22 ARG A 11 10.239 -5.383 -5.070 1.00 0.00 H new ATOM 168 N THR A 12 2.351 -3.531 -5.140 1.00 0.00 N ATOM 169 CA THR A 12 1.851 -2.372 -4.409 1.00 0.00 C ATOM 170 C THR A 12 1.311 -2.799 -3.052 1.00 0.00 C ATOM 171 O THR A 12 1.271 -2.002 -2.117 1.00 0.00 O ATOM 172 CB THR A 12 0.742 -1.689 -5.216 1.00 0.00 C ATOM 173 OG1 THR A 12 1.167 -1.540 -6.562 1.00 0.00 O ATOM 174 CG2 THR A 12 0.424 -0.311 -4.626 1.00 0.00 C ATOM 0 H THR A 12 2.086 -4.431 -4.740 1.00 0.00 H new ATOM 0 HA THR A 12 2.671 -1.670 -4.257 1.00 0.00 H new ATOM 0 HB THR A 12 -0.157 -2.304 -5.176 1.00 0.00 H new ATOM 0 HG1 THR A 12 2.135 -1.389 -6.585 1.00 0.00 H new ATOM 0 HG21 THR A 12 -0.366 0.162 -5.210 1.00 0.00 H new ATOM 0 HG22 THR A 12 0.093 -0.425 -3.594 1.00 0.00 H new ATOM 0 HG23 THR A 12 1.318 0.312 -4.654 1.00 0.00 H new ATOM 182 N LYS A 13 0.901 -4.058 -2.952 1.00 0.00 N ATOM 183 CA LYS A 13 0.365 -4.572 -1.697 1.00 0.00 C ATOM 184 C LYS A 13 1.371 -4.385 -0.571 1.00 0.00 C ATOM 185 O LYS A 13 1.016 -4.428 0.607 1.00 0.00 O ATOM 186 CB LYS A 13 0.023 -6.056 -1.838 1.00 0.00 C ATOM 187 CG LYS A 13 -1.217 -6.212 -2.719 1.00 0.00 C ATOM 188 CD LYS A 13 -1.057 -7.443 -3.612 1.00 0.00 C ATOM 189 CE LYS A 13 -2.309 -7.618 -4.473 1.00 0.00 C ATOM 190 NZ LYS A 13 -2.224 -6.723 -5.662 1.00 0.00 N ATOM 0 H LYS A 13 0.928 -4.735 -3.715 1.00 0.00 H new ATOM 0 HA LYS A 13 -0.541 -4.015 -1.458 1.00 0.00 H new ATOM 0 HB2 LYS A 13 0.864 -6.594 -2.276 1.00 0.00 H new ATOM 0 HB3 LYS A 13 -0.158 -6.493 -0.856 1.00 0.00 H new ATOM 0 HG2 LYS A 13 -2.107 -6.313 -2.098 1.00 0.00 H new ATOM 0 HG3 LYS A 13 -1.356 -5.321 -3.331 1.00 0.00 H new ATOM 0 HD2 LYS A 13 -0.179 -7.332 -4.248 1.00 0.00 H new ATOM 0 HD3 LYS A 13 -0.897 -8.331 -3.000 1.00 0.00 H new ATOM 0 HE2 LYS A 13 -2.402 -8.656 -4.792 1.00 0.00 H new ATOM 0 HE3 LYS A 13 -3.200 -7.383 -3.890 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 -3.075 -6.842 -6.248 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 -2.155 -5.734 -5.348 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 -1.382 -6.968 -6.221 1.00 0.00 H new ATOM 204 N LYS A 14 2.630 -4.172 -0.939 1.00 0.00 N ATOM 205 CA LYS A 14 3.682 -3.976 0.051 1.00 0.00 C ATOM 206 C LYS A 14 3.471 -2.666 0.801 1.00 0.00 C ATOM 207 O LYS A 14 3.121 -2.662 1.981 1.00 0.00 O ATOM 208 CB LYS A 14 5.048 -3.962 -0.636 1.00 0.00 C ATOM 209 CG LYS A 14 6.153 -4.043 0.420 1.00 0.00 C ATOM 210 CD LYS A 14 7.509 -4.207 -0.272 1.00 0.00 C ATOM 211 CE LYS A 14 8.614 -4.290 0.783 1.00 0.00 C ATOM 212 NZ LYS A 14 9.376 -5.559 0.606 1.00 0.00 N ATOM 0 H LYS A 14 2.945 -4.131 -1.908 1.00 0.00 H new ATOM 0 HA LYS A 14 3.645 -4.799 0.764 1.00 0.00 H new ATOM 0 HB2 LYS A 14 5.128 -4.802 -1.326 1.00 0.00 H new ATOM 0 HB3 LYS A 14 5.161 -3.052 -1.226 1.00 0.00 H new ATOM 0 HG2 LYS A 14 6.152 -3.142 1.033 1.00 0.00 H new ATOM 0 HG3 LYS A 14 5.970 -4.884 1.089 1.00 0.00 H new ATOM 0 HD2 LYS A 14 7.509 -5.108 -0.886 1.00 0.00 H new ATOM 0 HD3 LYS A 14 7.692 -3.366 -0.940 1.00 0.00 H new ATOM 0 HE2 LYS A 14 9.284 -3.435 0.691 1.00 0.00 H new ATOM 0 HE3 LYS A 14 8.181 -4.250 1.782 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 10.127 -5.616 1.323 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 8.732 -6.369 0.714 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 9.801 -5.579 -0.343 1.00 0.00 H new ATOM 226 N CYS A 15 3.684 -1.553 0.107 1.00 0.00 N ATOM 227 CA CYS A 15 3.512 -0.242 0.717 1.00 0.00 C ATOM 228 C CYS A 15 2.057 -0.020 1.116 1.00 0.00 C ATOM 229 O CYS A 15 1.771 0.518 2.184 1.00 0.00 O ATOM 230 CB CYS A 15 3.944 0.851 -0.262 1.00 0.00 C ATOM 231 SG CYS A 15 2.607 2.056 -0.443 1.00 0.00 S ATOM 0 H CYS A 15 3.974 -1.533 -0.871 1.00 0.00 H new ATOM 0 HA CYS A 15 4.133 -0.197 1.612 1.00 0.00 H new ATOM 0 HB2 CYS A 15 4.846 1.344 0.100 1.00 0.00 H new ATOM 0 HB3 CYS A 15 4.187 0.413 -1.230 1.00 0.00 H new ATOM 236 N MET A 16 1.142 -0.439 0.250 1.00 0.00 N ATOM 237 CA MET A 16 -0.281 -0.278 0.522 1.00 0.00 C ATOM 238 C MET A 16 -0.630 -0.827 1.898 1.00 0.00 C ATOM 239 O MET A 16 -1.094 -0.096 2.771 1.00 0.00 O ATOM 240 CB MET A 16 -1.100 -1.010 -0.540 1.00 0.00 C ATOM 241 CG MET A 16 -2.532 -0.472 -0.544 1.00 0.00 C ATOM 242 SD MET A 16 -3.688 -1.840 -0.814 1.00 0.00 S ATOM 243 CE MET A 16 -5.196 -0.846 -0.920 1.00 0.00 C ATOM 0 H MET A 16 1.357 -0.889 -0.640 1.00 0.00 H new ATOM 0 HA MET A 16 -0.517 0.786 0.497 1.00 0.00 H new ATOM 0 HB2 MET A 16 -0.647 -0.873 -1.522 1.00 0.00 H new ATOM 0 HB3 MET A 16 -1.104 -2.081 -0.337 1.00 0.00 H new ATOM 0 HG2 MET A 16 -2.750 0.021 0.404 1.00 0.00 H new ATOM 0 HG3 MET A 16 -2.649 0.277 -1.327 1.00 0.00 H new ATOM 0 HE1 MET A 16 -6.052 -1.500 -1.088 1.00 0.00 H new ATOM 0 HE2 MET A 16 -5.336 -0.297 0.011 1.00 0.00 H new ATOM 0 HE3 MET A 16 -5.110 -0.141 -1.747 1.00 0.00 H new ATOM 253 N GLN A 17 -0.409 -2.122 2.086 1.00 0.00 N ATOM 254 CA GLN A 17 -0.709 -2.759 3.362 1.00 0.00 C ATOM 255 C GLN A 17 0.019 -2.052 4.503 1.00 0.00 C ATOM 256 O GLN A 17 -0.554 -1.820 5.567 1.00 0.00 O ATOM 257 CB GLN A 17 -0.293 -4.229 3.324 1.00 0.00 C ATOM 258 CG GLN A 17 -0.937 -4.972 4.496 1.00 0.00 C ATOM 259 CD GLN A 17 -2.385 -5.313 4.164 1.00 0.00 C ATOM 260 OE1 GLN A 17 -3.016 -6.101 4.868 1.00 0.00 O ATOM 261 NE2 GLN A 17 -2.954 -4.762 3.127 1.00 0.00 N ATOM 0 H GLN A 17 -0.026 -2.748 1.377 1.00 0.00 H new ATOM 0 HA GLN A 17 -1.783 -2.689 3.534 1.00 0.00 H new ATOM 0 HB2 GLN A 17 -0.600 -4.681 2.381 1.00 0.00 H new ATOM 0 HB3 GLN A 17 0.792 -4.312 3.379 1.00 0.00 H new ATOM 0 HG2 GLN A 17 -0.380 -5.884 4.710 1.00 0.00 H new ATOM 0 HG3 GLN A 17 -0.896 -4.356 5.394 1.00 0.00 H new ATOM 0 HE21 GLN A 17 -2.430 -4.109 2.545 1.00 0.00 H new ATOM 0 HE22 GLN A 17 -3.923 -4.984 2.899 1.00 0.00 H new ATOM 270 N LYS A 18 1.285 -1.717 4.274 1.00 0.00 N ATOM 271 CA LYS A 18 2.084 -1.040 5.291 1.00 0.00 C ATOM 272 C LYS A 18 1.473 0.312 5.650 1.00 0.00 C ATOM 273 O LYS A 18 1.411 0.682 6.822 1.00 0.00 O ATOM 274 CB LYS A 18 3.515 -0.828 4.777 1.00 0.00 C ATOM 275 CG LYS A 18 4.504 -1.721 5.542 1.00 0.00 C ATOM 276 CD LYS A 18 4.283 -3.189 5.162 1.00 0.00 C ATOM 277 CE LYS A 18 5.410 -4.040 5.753 1.00 0.00 C ATOM 278 NZ LYS A 18 6.642 -3.870 4.930 1.00 0.00 N ATOM 0 H LYS A 18 1.777 -1.901 3.400 1.00 0.00 H new ATOM 0 HA LYS A 18 2.101 -1.667 6.182 1.00 0.00 H new ATOM 0 HB2 LYS A 18 3.562 -1.055 3.712 1.00 0.00 H new ATOM 0 HB3 LYS A 18 3.797 0.218 4.893 1.00 0.00 H new ATOM 0 HG2 LYS A 18 5.528 -1.426 5.310 1.00 0.00 H new ATOM 0 HG3 LYS A 18 4.370 -1.590 6.616 1.00 0.00 H new ATOM 0 HD2 LYS A 18 3.318 -3.532 5.536 1.00 0.00 H new ATOM 0 HD3 LYS A 18 4.261 -3.297 4.078 1.00 0.00 H new ATOM 0 HE2 LYS A 18 5.604 -3.742 6.783 1.00 0.00 H new ATOM 0 HE3 LYS A 18 5.116 -5.089 5.775 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 7.322 -4.621 5.164 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 6.396 -3.927 3.921 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 7.068 -2.943 5.131 1.00 0.00 H new ATOM 292 N CYS A 19 1.026 1.044 4.636 1.00 0.00 N ATOM 293 CA CYS A 19 0.424 2.352 4.863 1.00 0.00 C ATOM 294 C CYS A 19 -0.966 2.196 5.466 1.00 0.00 C ATOM 295 O CYS A 19 -1.384 2.994 6.304 1.00 0.00 O ATOM 296 CB CYS A 19 0.332 3.117 3.542 1.00 0.00 C ATOM 297 SG CYS A 19 1.987 3.658 3.046 1.00 0.00 S ATOM 0 H CYS A 19 1.068 0.758 3.658 1.00 0.00 H new ATOM 0 HA CYS A 19 1.049 2.910 5.560 1.00 0.00 H new ATOM 0 HB2 CYS A 19 -0.102 2.481 2.770 1.00 0.00 H new ATOM 0 HB3 CYS A 19 -0.327 3.978 3.653 1.00 0.00 H new ATOM 0 HG CYS A 19 2.284 3.143 1.890 1.00 0.00 H new ATOM 302 N ASN A 20 -1.674 1.158 5.035 1.00 0.00 N ATOM 303 CA ASN A 20 -3.017 0.899 5.542 1.00 0.00 C ATOM 304 C ASN A 20 -2.974 0.567 7.031 1.00 0.00 C ATOM 305 O ASN A 20 -3.853 0.972 7.792 1.00 0.00 O ATOM 306 CB ASN A 20 -3.655 -0.263 4.778 1.00 0.00 C ATOM 307 CG ASN A 20 -5.140 0.008 4.564 1.00 0.00 C ATOM 308 OD1 ASN A 20 -5.987 -0.667 5.150 1.00 0.00 O ATOM 309 ND2 ASN A 20 -5.509 0.961 3.753 1.00 0.00 N ATOM 0 H ASN A 20 -1.344 0.487 4.341 1.00 0.00 H new ATOM 0 HA ASN A 20 -3.615 1.798 5.397 1.00 0.00 H new ATOM 0 HB2 ASN A 20 -3.158 -0.394 3.817 1.00 0.00 H new ATOM 0 HB3 ASN A 20 -3.522 -1.191 5.334 1.00 0.00 H new ATOM 0 HD21 ASN A 20 -6.500 1.148 3.603 1.00 0.00 H new ATOM 0 HD22 ASN A 20 -4.806 1.519 3.269 1.00 0.00 H new ATOM 316 N ARG A 21 -1.949 -0.175 7.439 1.00 0.00 N ATOM 317 CA ARG A 21 -1.805 -0.557 8.839 1.00 0.00 C ATOM 318 C ARG A 21 -1.420 0.649 9.689 1.00 0.00 C ATOM 319 O ARG A 21 -2.008 0.891 10.743 1.00 0.00 O ATOM 320 CB ARG A 21 -0.735 -1.640 8.978 1.00 0.00 C ATOM 321 CG ARG A 21 -1.303 -2.832 9.752 1.00 0.00 C ATOM 322 CD ARG A 21 -2.349 -3.552 8.899 1.00 0.00 C ATOM 323 NE ARG A 21 -1.883 -4.892 8.560 1.00 0.00 N ATOM 324 CZ ARG A 21 -2.607 -5.698 7.792 1.00 0.00 C ATOM 325 NH1 ARG A 21 -3.756 -5.296 7.323 1.00 0.00 N ATOM 326 NH2 ARG A 21 -2.169 -6.895 7.506 1.00 0.00 N ATOM 0 H ARG A 21 -1.211 -0.521 6.825 1.00 0.00 H new ATOM 0 HA ARG A 21 -2.762 -0.943 9.189 1.00 0.00 H new ATOM 0 HB2 ARG A 21 -0.399 -1.961 7.992 1.00 0.00 H new ATOM 0 HB3 ARG A 21 0.136 -1.239 9.497 1.00 0.00 H new ATOM 0 HG2 ARG A 21 -0.501 -3.520 10.018 1.00 0.00 H new ATOM 0 HG3 ARG A 21 -1.753 -2.491 10.684 1.00 0.00 H new ATOM 0 HD2 ARG A 21 -3.293 -3.613 9.441 1.00 0.00 H new ATOM 0 HD3 ARG A 21 -2.541 -2.984 7.989 1.00 0.00 H new ATOM 0 HE ARG A 21 -0.985 -5.216 8.919 1.00 0.00 H new ATOM 0 HH11 ARG A 21 -4.099 -4.362 7.546 1.00 0.00 H new ATOM 0 HH12 ARG A 21 -4.311 -5.916 6.733 1.00 0.00 H new ATOM 0 HH21 ARG A 21 -1.271 -7.211 7.873 1.00 0.00 H new ATOM 0 HH22 ARG A 21 -2.725 -7.514 6.916 1.00 0.00 H new ATOM 340 N GLU A 22 -0.427 1.401 9.226 1.00 0.00 N ATOM 341 CA GLU A 22 0.031 2.578 9.957 1.00 0.00 C ATOM 342 C GLU A 22 -1.104 3.584 10.118 1.00 0.00 C ATOM 343 O GLU A 22 -1.016 4.511 10.923 1.00 0.00 O ATOM 344 CB GLU A 22 1.198 3.235 9.217 1.00 0.00 C ATOM 345 CG GLU A 22 2.498 2.496 9.547 1.00 0.00 C ATOM 346 CD GLU A 22 3.669 3.152 8.824 1.00 0.00 C ATOM 347 OE1 GLU A 22 3.897 4.329 9.052 1.00 0.00 O ATOM 348 OE2 GLU A 22 4.321 2.468 8.052 1.00 0.00 O ATOM 0 H GLU A 22 0.073 1.219 8.356 1.00 0.00 H new ATOM 0 HA GLU A 22 0.363 2.260 10.945 1.00 0.00 H new ATOM 0 HB2 GLU A 22 1.018 3.213 8.142 1.00 0.00 H new ATOM 0 HB3 GLU A 22 1.281 4.283 9.505 1.00 0.00 H new ATOM 0 HG2 GLU A 22 2.671 2.510 10.623 1.00 0.00 H new ATOM 0 HG3 GLU A 22 2.417 1.450 9.251 1.00 0.00 H new ATOM 355 N HIS A 23 -2.169 3.395 9.346 1.00 0.00 N ATOM 356 CA HIS A 23 -3.316 4.294 9.413 1.00 0.00 C ATOM 357 C HIS A 23 -4.293 3.836 10.492 1.00 0.00 C ATOM 358 O HIS A 23 -5.430 4.304 10.554 1.00 0.00 O ATOM 359 CB HIS A 23 -4.029 4.334 8.060 1.00 0.00 C ATOM 360 CG HIS A 23 -3.468 5.457 7.231 1.00 0.00 C ATOM 361 ND1 HIS A 23 -2.581 5.235 6.190 1.00 0.00 N ATOM 362 CD2 HIS A 23 -3.657 6.816 7.279 1.00 0.00 C ATOM 363 CE1 HIS A 23 -2.270 6.431 5.659 1.00 0.00 C ATOM 364 NE2 HIS A 23 -2.899 7.429 6.285 1.00 0.00 N ATOM 0 H HIS A 23 -2.262 2.635 8.672 1.00 0.00 H new ATOM 0 HA HIS A 23 -2.957 5.292 9.663 1.00 0.00 H new ATOM 0 HB2 HIS A 23 -3.900 3.384 7.541 1.00 0.00 H new ATOM 0 HB3 HIS A 23 -5.100 4.475 8.205 1.00 0.00 H new ATOM 0 HD1 HIS A 23 -2.228 4.329 5.882 1.00 0.00 H new ATOM 0 HD2 HIS A 23 -4.296 7.331 7.981 1.00 0.00 H new ATOM 0 HE1 HIS A 23 -1.594 6.568 4.828 1.00 0.00 H new