USER MOD reduce.3.24.130724 H: found=0, std=0, add=159, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 159 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 12 SER OG : rot -47:sc= 0.176 USER MOD Single : A 13 SER OG : rot 180:sc= -0.26 USER MOD Single : A 14 ASN : amide:sc= -0.608 K(o=-0.61,f=-1.9) USER MOD Single : A 18 CYS SG : rot 180:sc= 0 USER MOD Single : A 21 THR OG1 : rot 180:sc= -0.931 USER MOD Single : A 25 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 28 SER OG : rot 69:sc= 0.00653 USER MOD Single : A 31 SER OG : rot 180:sc= 0 USER MOD Single : A 32 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 128 N ARG A 10 6.148 -2.544 2.562 1.00 0.00 N ATOM 129 CA ARG A 10 6.995 -2.505 1.331 1.00 0.00 C ATOM 130 C ARG A 10 6.104 -2.715 0.105 1.00 0.00 C ATOM 131 O ARG A 10 5.259 -3.590 0.090 1.00 0.00 O ATOM 132 CB ARG A 10 8.046 -3.616 1.396 1.00 0.00 C ATOM 133 CG ARG A 10 7.357 -4.958 1.652 1.00 0.00 C ATOM 134 CD ARG A 10 8.413 -6.058 1.780 1.00 0.00 C ATOM 135 NE ARG A 10 9.090 -5.947 3.110 1.00 0.00 N ATOM 136 CZ ARG A 10 10.097 -6.734 3.437 1.00 0.00 C ATOM 137 NH1 ARG A 10 10.551 -7.650 2.612 1.00 0.00 N ATOM 138 NH2 ARG A 10 10.657 -6.598 4.608 1.00 0.00 N ATOM 0 HA ARG A 10 7.497 -1.540 1.261 1.00 0.00 H new ATOM 0 HB2 ARG A 10 8.607 -3.656 0.462 1.00 0.00 H new ATOM 0 HB3 ARG A 10 8.763 -3.406 2.190 1.00 0.00 H new ATOM 0 HG2 ARG A 10 6.760 -4.905 2.562 1.00 0.00 H new ATOM 0 HG3 ARG A 10 6.673 -5.189 0.836 1.00 0.00 H new ATOM 0 HD2 ARG A 10 7.947 -7.038 1.678 1.00 0.00 H new ATOM 0 HD3 ARG A 10 9.146 -5.968 0.978 1.00 0.00 H new ATOM 0 HE ARG A 10 8.766 -5.248 3.778 1.00 0.00 H new ATOM 0 HH11 ARG A 10 10.123 -7.766 1.693 1.00 0.00 H new ATOM 0 HH12 ARG A 10 11.331 -8.245 2.890 1.00 0.00 H new ATOM 0 HH21 ARG A 10 10.315 -5.890 5.258 1.00 0.00 H new ATOM 0 HH22 ARG A 10 11.436 -7.200 4.874 1.00 0.00 H new ATOM 152 N CYS A 11 6.275 -1.912 -0.917 1.00 0.00 N ATOM 153 CA CYS A 11 5.423 -2.057 -2.137 1.00 0.00 C ATOM 154 C CYS A 11 6.185 -1.613 -3.384 1.00 0.00 C ATOM 155 O CYS A 11 7.327 -1.200 -3.325 1.00 0.00 O ATOM 156 CB CYS A 11 4.164 -1.187 -2.011 1.00 0.00 C ATOM 157 SG CYS A 11 4.604 0.475 -1.432 1.00 0.00 S ATOM 0 H CYS A 11 6.967 -1.164 -0.958 1.00 0.00 H new ATOM 0 HA CYS A 11 5.149 -3.108 -2.227 1.00 0.00 H new ATOM 0 HB2 CYS A 11 3.660 -1.122 -2.975 1.00 0.00 H new ATOM 0 HB3 CYS A 11 3.463 -1.648 -1.315 1.00 0.00 H new ATOM 162 N SER A 12 5.529 -1.678 -4.510 1.00 0.00 N ATOM 163 CA SER A 12 6.156 -1.247 -5.792 1.00 0.00 C ATOM 164 C SER A 12 5.189 -0.326 -6.554 1.00 0.00 C ATOM 165 O SER A 12 5.410 -0.007 -7.707 1.00 0.00 O ATOM 166 CB SER A 12 6.468 -2.476 -6.646 1.00 0.00 C ATOM 167 OG SER A 12 7.407 -2.122 -7.653 1.00 0.00 O ATOM 0 H SER A 12 4.571 -2.017 -4.597 1.00 0.00 H new ATOM 0 HA SER A 12 7.079 -0.708 -5.580 1.00 0.00 H new ATOM 0 HB2 SER A 12 6.870 -3.274 -6.022 1.00 0.00 H new ATOM 0 HB3 SER A 12 5.555 -2.858 -7.102 1.00 0.00 H new ATOM 0 HG SER A 12 7.121 -1.293 -8.090 1.00 0.00 H new ATOM 173 N SER A 13 4.118 0.101 -5.920 1.00 0.00 N ATOM 174 CA SER A 13 3.137 0.996 -6.596 1.00 0.00 C ATOM 175 C SER A 13 2.010 1.321 -5.612 1.00 0.00 C ATOM 176 O SER A 13 1.870 0.682 -4.586 1.00 0.00 O ATOM 177 CB SER A 13 2.568 0.287 -7.826 1.00 0.00 C ATOM 178 OG SER A 13 1.364 0.925 -8.231 1.00 0.00 O ATOM 0 H SER A 13 3.886 -0.138 -4.956 1.00 0.00 H new ATOM 0 HA SER A 13 3.624 1.918 -6.912 1.00 0.00 H new ATOM 0 HB2 SER A 13 3.294 0.309 -8.639 1.00 0.00 H new ATOM 0 HB3 SER A 13 2.377 -0.761 -7.598 1.00 0.00 H new ATOM 0 HG SER A 13 1.002 0.470 -9.020 1.00 0.00 H new ATOM 184 N ASN A 14 1.214 2.315 -5.910 1.00 0.00 N ATOM 185 CA ASN A 14 0.100 2.695 -4.991 1.00 0.00 C ATOM 186 C ASN A 14 -0.873 1.521 -4.826 1.00 0.00 C ATOM 187 O ASN A 14 -1.361 1.260 -3.742 1.00 0.00 O ATOM 188 CB ASN A 14 -0.649 3.896 -5.570 1.00 0.00 C ATOM 189 CG ASN A 14 -0.025 5.190 -5.043 1.00 0.00 C ATOM 190 OD1 ASN A 14 1.181 5.302 -4.948 1.00 0.00 O ATOM 191 ND2 ASN A 14 -0.801 6.179 -4.693 1.00 0.00 N ATOM 0 H ASN A 14 1.288 2.882 -6.754 1.00 0.00 H new ATOM 0 HA ASN A 14 0.516 2.953 -4.017 1.00 0.00 H new ATOM 0 HB2 ASN A 14 -0.604 3.875 -6.659 1.00 0.00 H new ATOM 0 HB3 ASN A 14 -1.702 3.849 -5.293 1.00 0.00 H new ATOM 0 HD21 ASN A 14 -0.395 7.046 -4.340 1.00 0.00 H new ATOM 0 HD22 ASN A 14 -1.814 6.086 -4.773 1.00 0.00 H new ATOM 198 N ARG A 15 -1.165 0.820 -5.892 1.00 0.00 N ATOM 199 CA ARG A 15 -2.116 -0.331 -5.803 1.00 0.00 C ATOM 200 C ARG A 15 -1.477 -1.512 -5.061 1.00 0.00 C ATOM 201 O ARG A 15 -2.150 -2.467 -4.719 1.00 0.00 O ATOM 202 CB ARG A 15 -2.520 -0.762 -7.219 1.00 0.00 C ATOM 203 CG ARG A 15 -4.018 -0.517 -7.435 1.00 0.00 C ATOM 204 CD ARG A 15 -4.475 -1.223 -8.715 1.00 0.00 C ATOM 205 NE ARG A 15 -5.821 -1.838 -8.492 1.00 0.00 N ATOM 206 CZ ARG A 15 -6.294 -2.770 -9.297 1.00 0.00 C ATOM 207 NH1 ARG A 15 -5.607 -3.200 -10.331 1.00 0.00 N ATOM 208 NH2 ARG A 15 -7.472 -3.278 -9.061 1.00 0.00 N ATOM 0 H ARG A 15 -0.785 0.995 -6.822 1.00 0.00 H new ATOM 0 HA ARG A 15 -2.998 -0.017 -5.245 1.00 0.00 H new ATOM 0 HB2 ARG A 15 -1.942 -0.205 -7.956 1.00 0.00 H new ATOM 0 HB3 ARG A 15 -2.291 -1.817 -7.366 1.00 0.00 H new ATOM 0 HG2 ARG A 15 -4.584 -0.888 -6.581 1.00 0.00 H new ATOM 0 HG3 ARG A 15 -4.215 0.553 -7.507 1.00 0.00 H new ATOM 0 HD2 ARG A 15 -4.521 -0.511 -9.539 1.00 0.00 H new ATOM 0 HD3 ARG A 15 -3.755 -1.991 -8.997 1.00 0.00 H new ATOM 0 HE ARG A 15 -6.385 -1.530 -7.700 1.00 0.00 H new ATOM 0 HH11 ARG A 15 -4.684 -2.812 -10.527 1.00 0.00 H new ATOM 0 HH12 ARG A 15 -5.996 -3.922 -10.938 1.00 0.00 H new ATOM 0 HH21 ARG A 15 -8.016 -2.954 -8.261 1.00 0.00 H new ATOM 0 HH22 ARG A 15 -7.849 -3.999 -9.676 1.00 0.00 H new ATOM 222 N ASP A 16 -0.198 -1.457 -4.804 1.00 0.00 N ATOM 223 CA ASP A 16 0.473 -2.574 -4.079 1.00 0.00 C ATOM 224 C ASP A 16 0.252 -2.431 -2.563 1.00 0.00 C ATOM 225 O ASP A 16 0.726 -3.242 -1.790 1.00 0.00 O ATOM 226 CB ASP A 16 1.974 -2.527 -4.380 1.00 0.00 C ATOM 227 CG ASP A 16 2.341 -3.635 -5.371 1.00 0.00 C ATOM 228 OD1 ASP A 16 1.772 -4.710 -5.265 1.00 0.00 O ATOM 229 OD2 ASP A 16 3.186 -3.390 -6.217 1.00 0.00 O ATOM 0 H ASP A 16 0.413 -0.684 -5.066 1.00 0.00 H new ATOM 0 HA ASP A 16 0.052 -3.524 -4.408 1.00 0.00 H new ATOM 0 HB2 ASP A 16 2.241 -1.554 -4.793 1.00 0.00 H new ATOM 0 HB3 ASP A 16 2.543 -2.648 -3.458 1.00 0.00 H new ATOM 234 N CYS A 17 -0.447 -1.408 -2.129 1.00 0.00 N ATOM 235 CA CYS A 17 -0.673 -1.219 -0.667 1.00 0.00 C ATOM 236 C CYS A 17 -2.117 -1.574 -0.303 1.00 0.00 C ATOM 237 O CYS A 17 -2.931 -1.866 -1.159 1.00 0.00 O ATOM 238 CB CYS A 17 -0.397 0.239 -0.307 1.00 0.00 C ATOM 239 SG CYS A 17 1.353 0.603 -0.577 1.00 0.00 S ATOM 0 H CYS A 17 -0.869 -0.698 -2.727 1.00 0.00 H new ATOM 0 HA CYS A 17 -0.002 -1.874 -0.111 1.00 0.00 H new ATOM 0 HB2 CYS A 17 -1.015 0.899 -0.916 1.00 0.00 H new ATOM 0 HB3 CYS A 17 -0.662 0.425 0.734 1.00 0.00 H new ATOM 244 N CYS A 18 -2.431 -1.564 0.968 1.00 0.00 N ATOM 245 CA CYS A 18 -3.797 -1.908 1.421 1.00 0.00 C ATOM 246 C CYS A 18 -4.666 -0.647 1.480 1.00 0.00 C ATOM 247 O CYS A 18 -4.241 0.429 1.101 1.00 0.00 O ATOM 248 CB CYS A 18 -3.688 -2.518 2.813 1.00 0.00 C ATOM 249 SG CYS A 18 -2.640 -3.992 2.755 1.00 0.00 S ATOM 0 H CYS A 18 -1.781 -1.327 1.718 1.00 0.00 H new ATOM 0 HA CYS A 18 -4.257 -2.612 0.727 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -3.269 -1.790 3.508 1.00 0.00 H new ATOM 0 HB3 CYS A 18 -4.679 -2.779 3.184 1.00 0.00 H new ATOM 0 HG CYS A 18 -2.549 -4.507 3.945 1.00 0.00 H new ATOM 254 N GLU A 19 -5.878 -0.775 1.960 1.00 0.00 N ATOM 255 CA GLU A 19 -6.787 0.403 2.054 1.00 0.00 C ATOM 256 C GLU A 19 -6.202 1.424 3.025 1.00 0.00 C ATOM 257 O GLU A 19 -6.125 2.604 2.736 1.00 0.00 O ATOM 258 CB GLU A 19 -8.153 -0.056 2.565 1.00 0.00 C ATOM 259 CG GLU A 19 -9.257 0.757 1.885 1.00 0.00 C ATOM 260 CD GLU A 19 -9.559 0.159 0.509 1.00 0.00 C ATOM 261 OE1 GLU A 19 -9.729 -1.046 0.434 1.00 0.00 O ATOM 262 OE2 GLU A 19 -9.616 0.918 -0.445 1.00 0.00 O ATOM 0 H GLU A 19 -6.277 -1.653 2.293 1.00 0.00 H new ATOM 0 HA GLU A 19 -6.895 0.859 1.070 1.00 0.00 H new ATOM 0 HB2 GLU A 19 -8.291 -1.118 2.360 1.00 0.00 H new ATOM 0 HB3 GLU A 19 -8.209 0.070 3.646 1.00 0.00 H new ATOM 0 HG2 GLU A 19 -10.157 0.754 2.500 1.00 0.00 H new ATOM 0 HG3 GLU A 19 -8.946 1.797 1.781 1.00 0.00 H new ATOM 269 N LEU A 20 -5.784 0.970 4.175 1.00 0.00 N ATOM 270 CA LEU A 20 -5.191 1.895 5.193 1.00 0.00 C ATOM 271 C LEU A 20 -3.997 2.647 4.589 1.00 0.00 C ATOM 272 O LEU A 20 -3.627 3.711 5.048 1.00 0.00 O ATOM 273 CB LEU A 20 -4.721 1.088 6.409 1.00 0.00 C ATOM 274 CG LEU A 20 -3.822 -0.071 5.952 1.00 0.00 C ATOM 275 CD1 LEU A 20 -2.600 -0.171 6.869 1.00 0.00 C ATOM 276 CD2 LEU A 20 -4.607 -1.387 6.009 1.00 0.00 C ATOM 0 H LEU A 20 -5.827 -0.009 4.459 1.00 0.00 H new ATOM 0 HA LEU A 20 -5.949 2.615 5.501 1.00 0.00 H new ATOM 0 HB2 LEU A 20 -4.175 1.734 7.096 1.00 0.00 H new ATOM 0 HB3 LEU A 20 -5.582 0.699 6.953 1.00 0.00 H new ATOM 0 HG LEU A 20 -3.494 0.114 4.929 1.00 0.00 H new ATOM 0 HD11 LEU A 20 -1.965 -0.994 6.541 1.00 0.00 H new ATOM 0 HD12 LEU A 20 -2.036 0.761 6.827 1.00 0.00 H new ATOM 0 HD13 LEU A 20 -2.927 -0.351 7.893 1.00 0.00 H new ATOM 0 HD21 LEU A 20 -3.967 -2.207 5.684 1.00 0.00 H new ATOM 0 HD22 LEU A 20 -4.939 -1.569 7.031 1.00 0.00 H new ATOM 0 HD23 LEU A 20 -5.474 -1.322 5.352 1.00 0.00 H new ATOM 288 N THR A 21 -3.406 2.103 3.559 1.00 0.00 N ATOM 289 CA THR A 21 -2.247 2.772 2.906 1.00 0.00 C ATOM 290 C THR A 21 -2.530 2.871 1.401 1.00 0.00 C ATOM 291 O THR A 21 -2.295 1.925 0.680 1.00 0.00 O ATOM 292 CB THR A 21 -0.984 1.937 3.133 1.00 0.00 C ATOM 293 OG1 THR A 21 -1.272 0.568 2.877 1.00 0.00 O ATOM 294 CG2 THR A 21 -0.514 2.100 4.578 1.00 0.00 C ATOM 0 H THR A 21 -3.681 1.215 3.139 1.00 0.00 H new ATOM 0 HA THR A 21 -2.100 3.766 3.327 1.00 0.00 H new ATOM 0 HB THR A 21 -0.198 2.276 2.459 1.00 0.00 H new ATOM 0 HG1 THR A 21 -0.464 0.032 3.020 1.00 0.00 H new ATOM 0 HG21 THR A 21 0.385 1.505 4.737 1.00 0.00 H new ATOM 0 HG22 THR A 21 -0.294 3.150 4.773 1.00 0.00 H new ATOM 0 HG23 THR A 21 -1.298 1.762 5.256 1.00 0.00 H new ATOM 302 N PRO A 22 -3.041 4.000 0.955 1.00 0.00 N ATOM 303 CA PRO A 22 -3.382 4.235 -0.475 1.00 0.00 C ATOM 304 C PRO A 22 -2.203 4.857 -1.232 1.00 0.00 C ATOM 305 O PRO A 22 -2.351 5.299 -2.357 1.00 0.00 O ATOM 306 CB PRO A 22 -4.552 5.207 -0.386 1.00 0.00 C ATOM 307 CG PRO A 22 -4.436 5.933 0.948 1.00 0.00 C ATOM 308 CD PRO A 22 -3.363 5.218 1.775 1.00 0.00 C ATOM 0 HA PRO A 22 -3.620 3.320 -1.017 1.00 0.00 H new ATOM 0 HB2 PRO A 22 -4.526 5.916 -1.213 1.00 0.00 H new ATOM 0 HB3 PRO A 22 -5.500 4.674 -0.452 1.00 0.00 H new ATOM 0 HG2 PRO A 22 -4.166 6.978 0.793 1.00 0.00 H new ATOM 0 HG3 PRO A 22 -5.392 5.925 1.472 1.00 0.00 H new ATOM 0 HD2 PRO A 22 -2.485 5.846 1.922 1.00 0.00 H new ATOM 0 HD3 PRO A 22 -3.732 4.949 2.765 1.00 0.00 H new ATOM 316 N VAL A 23 -1.035 4.895 -0.633 1.00 0.00 N ATOM 317 CA VAL A 23 0.141 5.488 -1.331 1.00 0.00 C ATOM 318 C VAL A 23 1.344 4.567 -1.195 1.00 0.00 C ATOM 319 O VAL A 23 1.488 3.846 -0.227 1.00 0.00 O ATOM 320 CB VAL A 23 0.478 6.847 -0.714 1.00 0.00 C ATOM 321 CG1 VAL A 23 1.575 7.529 -1.535 1.00 0.00 C ATOM 322 CG2 VAL A 23 -0.768 7.726 -0.707 1.00 0.00 C ATOM 0 H VAL A 23 -0.850 4.541 0.306 1.00 0.00 H new ATOM 0 HA VAL A 23 -0.103 5.614 -2.386 1.00 0.00 H new ATOM 0 HB VAL A 23 0.828 6.701 0.308 1.00 0.00 H new ATOM 0 HG11 VAL A 23 1.812 8.496 -1.093 1.00 0.00 H new ATOM 0 HG12 VAL A 23 2.468 6.904 -1.540 1.00 0.00 H new ATOM 0 HG13 VAL A 23 1.227 7.673 -2.558 1.00 0.00 H new ATOM 0 HG21 VAL A 23 -0.528 8.694 -0.267 1.00 0.00 H new ATOM 0 HG22 VAL A 23 -1.118 7.869 -1.729 1.00 0.00 H new ATOM 0 HG23 VAL A 23 -1.550 7.245 -0.119 1.00 0.00 H new ATOM 332 N CYS A 24 2.210 4.602 -2.163 1.00 0.00 N ATOM 333 CA CYS A 24 3.426 3.755 -2.124 1.00 0.00 C ATOM 334 C CYS A 24 4.612 4.629 -2.527 1.00 0.00 C ATOM 335 O CYS A 24 4.934 4.755 -3.693 1.00 0.00 O ATOM 336 CB CYS A 24 3.254 2.591 -3.103 1.00 0.00 C ATOM 337 SG CYS A 24 4.745 1.563 -3.126 1.00 0.00 S ATOM 0 H CYS A 24 2.125 5.191 -2.992 1.00 0.00 H new ATOM 0 HA CYS A 24 3.593 3.345 -1.128 1.00 0.00 H new ATOM 0 HB2 CYS A 24 2.393 1.988 -2.814 1.00 0.00 H new ATOM 0 HB3 CYS A 24 3.053 2.975 -4.103 1.00 0.00 H new ATOM 342 N LYS A 25 5.255 5.238 -1.566 1.00 0.00 N ATOM 343 CA LYS A 25 6.419 6.117 -1.890 1.00 0.00 C ATOM 344 C LYS A 25 7.689 5.523 -1.309 1.00 0.00 C ATOM 345 O LYS A 25 7.686 4.917 -0.259 1.00 0.00 O ATOM 346 CB LYS A 25 6.205 7.518 -1.322 1.00 0.00 C ATOM 347 CG LYS A 25 7.357 8.437 -1.740 1.00 0.00 C ATOM 348 CD LYS A 25 6.921 9.897 -1.605 1.00 0.00 C ATOM 349 CE LYS A 25 6.087 10.296 -2.824 1.00 0.00 C ATOM 350 NZ LYS A 25 6.993 10.739 -3.922 1.00 0.00 N ATOM 0 H LYS A 25 5.027 5.166 -0.575 1.00 0.00 H new ATOM 0 HA LYS A 25 6.511 6.186 -2.974 1.00 0.00 H new ATOM 0 HB2 LYS A 25 5.258 7.923 -1.679 1.00 0.00 H new ATOM 0 HB3 LYS A 25 6.142 7.472 -0.235 1.00 0.00 H new ATOM 0 HG2 LYS A 25 8.231 8.248 -1.117 1.00 0.00 H new ATOM 0 HG3 LYS A 25 7.648 8.227 -2.769 1.00 0.00 H new ATOM 0 HD2 LYS A 25 6.339 10.031 -0.693 1.00 0.00 H new ATOM 0 HD3 LYS A 25 7.795 10.542 -1.522 1.00 0.00 H new ATOM 0 HE2 LYS A 25 5.481 9.453 -3.156 1.00 0.00 H new ATOM 0 HE3 LYS A 25 5.398 11.099 -2.560 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 6.427 11.010 -4.751 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 7.552 11.555 -3.602 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 7.633 9.961 -4.180 1.00 0.00 H new ATOM 364 N ARG A 26 8.774 5.705 -2.001 1.00 0.00 N ATOM 365 CA ARG A 26 10.082 5.157 -1.533 1.00 0.00 C ATOM 366 C ARG A 26 9.970 3.634 -1.385 1.00 0.00 C ATOM 367 O ARG A 26 10.650 3.028 -0.578 1.00 0.00 O ATOM 368 CB ARG A 26 10.444 5.779 -0.183 1.00 0.00 C ATOM 369 CG ARG A 26 11.959 5.715 0.015 1.00 0.00 C ATOM 370 CD ARG A 26 12.311 6.205 1.421 1.00 0.00 C ATOM 371 NE ARG A 26 12.131 5.088 2.399 1.00 0.00 N ATOM 372 CZ ARG A 26 12.920 4.031 2.389 1.00 0.00 C ATOM 373 NH1 ARG A 26 13.898 3.910 1.522 1.00 0.00 N ATOM 374 NH2 ARG A 26 12.723 3.082 3.264 1.00 0.00 N ATOM 0 H ARG A 26 8.815 6.216 -2.883 1.00 0.00 H new ATOM 0 HA ARG A 26 10.859 5.396 -2.259 1.00 0.00 H new ATOM 0 HB2 ARG A 26 10.104 6.814 -0.144 1.00 0.00 H new ATOM 0 HB3 ARG A 26 9.938 5.247 0.623 1.00 0.00 H new ATOM 0 HG2 ARG A 26 12.312 4.693 -0.124 1.00 0.00 H new ATOM 0 HG3 ARG A 26 12.460 6.330 -0.732 1.00 0.00 H new ATOM 0 HD2 ARG A 26 13.341 6.562 1.446 1.00 0.00 H new ATOM 0 HD3 ARG A 26 11.675 7.047 1.694 1.00 0.00 H new ATOM 0 HE ARG A 26 11.382 5.145 3.089 1.00 0.00 H new ATOM 0 HH11 ARG A 26 14.063 4.644 0.833 1.00 0.00 H new ATOM 0 HH12 ARG A 26 14.493 3.082 1.537 1.00 0.00 H new ATOM 0 HH21 ARG A 26 11.967 3.164 3.944 1.00 0.00 H new ATOM 0 HH22 ARG A 26 13.325 2.259 3.268 1.00 0.00 H new ATOM 388 N GLY A 27 9.104 3.016 -2.154 1.00 0.00 N ATOM 389 CA GLY A 27 8.930 1.535 -2.061 1.00 0.00 C ATOM 390 C GLY A 27 8.405 1.180 -0.670 1.00 0.00 C ATOM 391 O GLY A 27 8.715 0.135 -0.127 1.00 0.00 O ATOM 0 H GLY A 27 8.510 3.477 -2.843 1.00 0.00 H new ATOM 0 HA2 GLY A 27 8.234 1.189 -2.825 1.00 0.00 H new ATOM 0 HA3 GLY A 27 9.880 1.032 -2.244 1.00 0.00 H new ATOM 395 N SER A 28 7.611 2.045 -0.090 1.00 0.00 N ATOM 396 CA SER A 28 7.062 1.780 1.262 1.00 0.00 C ATOM 397 C SER A 28 5.616 2.261 1.315 1.00 0.00 C ATOM 398 O SER A 28 5.304 3.380 0.943 1.00 0.00 O ATOM 399 CB SER A 28 7.891 2.526 2.307 1.00 0.00 C ATOM 400 OG SER A 28 9.231 2.054 2.270 1.00 0.00 O ATOM 0 H SER A 28 7.321 2.930 -0.505 1.00 0.00 H new ATOM 0 HA SER A 28 7.101 0.711 1.472 1.00 0.00 H new ATOM 0 HB2 SER A 28 7.866 3.598 2.110 1.00 0.00 H new ATOM 0 HB3 SER A 28 7.467 2.374 3.300 1.00 0.00 H new ATOM 0 HG SER A 28 9.654 2.336 1.432 1.00 0.00 H new ATOM 406 N CYS A 29 4.735 1.416 1.766 1.00 0.00 N ATOM 407 CA CYS A 29 3.294 1.795 1.848 1.00 0.00 C ATOM 408 C CYS A 29 3.098 2.877 2.909 1.00 0.00 C ATOM 409 O CYS A 29 3.746 2.879 3.939 1.00 0.00 O ATOM 410 CB CYS A 29 2.465 0.567 2.230 1.00 0.00 C ATOM 411 SG CYS A 29 2.304 -0.527 0.801 1.00 0.00 S ATOM 0 H CYS A 29 4.950 0.471 2.084 1.00 0.00 H new ATOM 0 HA CYS A 29 2.972 2.175 0.879 1.00 0.00 H new ATOM 0 HB2 CYS A 29 2.942 0.037 3.054 1.00 0.00 H new ATOM 0 HB3 CYS A 29 1.479 0.875 2.577 1.00 0.00 H new ATOM 416 N VAL A 30 2.197 3.791 2.662 1.00 0.00 N ATOM 417 CA VAL A 30 1.927 4.878 3.643 1.00 0.00 C ATOM 418 C VAL A 30 0.468 5.322 3.512 1.00 0.00 C ATOM 419 O VAL A 30 -0.189 5.047 2.518 1.00 0.00 O ATOM 420 CB VAL A 30 2.857 6.064 3.371 1.00 0.00 C ATOM 421 CG1 VAL A 30 4.307 5.645 3.623 1.00 0.00 C ATOM 422 CG2 VAL A 30 2.706 6.517 1.916 1.00 0.00 C ATOM 0 H VAL A 30 1.632 3.829 1.814 1.00 0.00 H new ATOM 0 HA VAL A 30 2.107 4.511 4.654 1.00 0.00 H new ATOM 0 HB VAL A 30 2.593 6.887 4.036 1.00 0.00 H new ATOM 0 HG11 VAL A 30 4.969 6.489 3.429 1.00 0.00 H new ATOM 0 HG12 VAL A 30 4.419 5.327 4.659 1.00 0.00 H new ATOM 0 HG13 VAL A 30 4.568 4.820 2.960 1.00 0.00 H new ATOM 0 HG21 VAL A 30 3.369 7.361 1.727 1.00 0.00 H new ATOM 0 HG22 VAL A 30 2.966 5.694 1.250 1.00 0.00 H new ATOM 0 HG23 VAL A 30 1.674 6.819 1.734 1.00 0.00 H new ATOM 432 N SER A 31 -0.042 6.003 4.507 1.00 0.00 N ATOM 433 CA SER A 31 -1.459 6.471 4.457 1.00 0.00 C ATOM 434 C SER A 31 -1.510 7.918 3.958 1.00 0.00 C ATOM 435 O SER A 31 -2.362 8.689 4.359 1.00 0.00 O ATOM 436 CB SER A 31 -2.067 6.396 5.858 1.00 0.00 C ATOM 437 OG SER A 31 -1.350 7.263 6.728 1.00 0.00 O ATOM 0 H SER A 31 0.465 6.256 5.355 1.00 0.00 H new ATOM 0 HA SER A 31 -2.025 5.835 3.776 1.00 0.00 H new ATOM 0 HB2 SER A 31 -3.118 6.682 5.826 1.00 0.00 H new ATOM 0 HB3 SER A 31 -2.026 5.372 6.231 1.00 0.00 H new ATOM 0 HG SER A 31 -1.738 7.219 7.627 1.00 0.00 H new ATOM 443 N SER A 32 -0.605 8.291 3.086 1.00 0.00 N ATOM 444 CA SER A 32 -0.594 9.689 2.554 1.00 0.00 C ATOM 445 C SER A 32 0.583 9.856 1.590 1.00 0.00 C ATOM 446 O SER A 32 1.687 9.499 1.965 1.00 0.00 O ATOM 447 CB SER A 32 -0.445 10.684 3.709 1.00 0.00 C ATOM 448 OG SER A 32 -0.138 11.969 3.186 1.00 0.00 O ATOM 449 OXT SER A 32 0.360 10.342 0.493 1.00 0.00 O ATOM 0 H SER A 32 0.129 7.685 2.719 1.00 0.00 H new ATOM 0 HA SER A 32 -1.531 9.881 2.031 1.00 0.00 H new ATOM 0 HB2 SER A 32 -1.367 10.726 4.289 1.00 0.00 H new ATOM 0 HB3 SER A 32 0.344 10.357 4.387 1.00 0.00 H new ATOM 0 HG SER A 32 -0.043 12.608 3.923 1.00 0.00 H new