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 180:sc=-0.00287 USER MOD Single : A 13 SER OG : rot 180:sc= -0.26 USER MOD Single : A 14 ASN : amide:sc= -0.185 K(o=-0.18,f=-1.8) USER MOD Single : A 18 CYS SG : rot 180:sc= 0 USER MOD Single : A 21 THR OG1 : rot -169:sc= -0.765 USER MOD Single : A 25 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 28 SER OG : rot 180:sc= -0.0137 USER MOD Single : A 31 SER OG : rot -32:sc= 1.29 USER MOD Single : A 32 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 128 N ARG A 10 6.065 -2.562 2.583 1.00 0.00 N ATOM 129 CA ARG A 10 6.920 -2.588 1.357 1.00 0.00 C ATOM 130 C ARG A 10 6.029 -2.769 0.127 1.00 0.00 C ATOM 131 O ARG A 10 5.158 -3.621 0.107 1.00 0.00 O ATOM 132 CB ARG A 10 7.910 -3.754 1.448 1.00 0.00 C ATOM 133 CG ARG A 10 8.676 -3.689 2.776 1.00 0.00 C ATOM 134 CD ARG A 10 10.119 -3.243 2.526 1.00 0.00 C ATOM 135 NE ARG A 10 10.895 -3.335 3.802 1.00 0.00 N ATOM 136 CZ ARG A 10 11.224 -4.502 4.322 1.00 0.00 C ATOM 137 NH1 ARG A 10 10.900 -5.633 3.738 1.00 0.00 N ATOM 138 NH2 ARG A 10 11.890 -4.533 5.443 1.00 0.00 N ATOM 0 HA ARG A 10 7.472 -1.652 1.275 1.00 0.00 H new ATOM 0 HB2 ARG A 10 7.377 -4.702 1.372 1.00 0.00 H new ATOM 0 HB3 ARG A 10 8.609 -3.714 0.613 1.00 0.00 H new ATOM 0 HG2 ARG A 10 8.184 -2.993 3.456 1.00 0.00 H new ATOM 0 HG3 ARG A 10 8.667 -4.666 3.259 1.00 0.00 H new ATOM 0 HD2 ARG A 10 10.578 -3.870 1.762 1.00 0.00 H new ATOM 0 HD3 ARG A 10 10.135 -2.220 2.150 1.00 0.00 H new ATOM 0 HE ARG A 10 11.175 -2.478 4.279 1.00 0.00 H new ATOM 0 HH11 ARG A 10 10.381 -5.623 2.860 1.00 0.00 H new ATOM 0 HH12 ARG A 10 11.167 -6.521 4.163 1.00 0.00 H new ATOM 0 HH21 ARG A 10 12.150 -3.662 5.906 1.00 0.00 H new ATOM 0 HH22 ARG A 10 12.151 -5.428 5.857 1.00 0.00 H new ATOM 152 N CYS A 11 6.228 -1.969 -0.892 1.00 0.00 N ATOM 153 CA CYS A 11 5.376 -2.091 -2.116 1.00 0.00 C ATOM 154 C CYS A 11 6.151 -1.666 -3.360 1.00 0.00 C ATOM 155 O CYS A 11 7.303 -1.279 -3.299 1.00 0.00 O ATOM 156 CB CYS A 11 4.143 -1.188 -1.992 1.00 0.00 C ATOM 157 SG CYS A 11 4.632 0.468 -1.433 1.00 0.00 S ATOM 0 H CYS A 11 6.940 -1.240 -0.929 1.00 0.00 H new ATOM 0 HA CYS A 11 5.076 -3.135 -2.208 1.00 0.00 H new ATOM 0 HB2 CYS A 11 3.635 -1.120 -2.954 1.00 0.00 H new ATOM 0 HB3 CYS A 11 3.434 -1.623 -1.287 1.00 0.00 H new ATOM 162 N SER A 12 5.498 -1.718 -4.487 1.00 0.00 N ATOM 163 CA SER A 12 6.135 -1.302 -5.768 1.00 0.00 C ATOM 164 C SER A 12 5.171 -0.396 -6.552 1.00 0.00 C ATOM 165 O SER A 12 5.388 -0.109 -7.714 1.00 0.00 O ATOM 166 CB SER A 12 6.457 -2.542 -6.602 1.00 0.00 C ATOM 167 OG SER A 12 5.262 -3.275 -6.834 1.00 0.00 O ATOM 0 H SER A 12 4.533 -2.037 -4.576 1.00 0.00 H new ATOM 0 HA SER A 12 7.054 -0.756 -5.555 1.00 0.00 H new ATOM 0 HB2 SER A 12 6.908 -2.250 -7.550 1.00 0.00 H new ATOM 0 HB3 SER A 12 7.184 -3.165 -6.082 1.00 0.00 H new ATOM 0 HG SER A 12 5.465 -4.070 -7.370 1.00 0.00 H new ATOM 173 N SER A 13 4.107 0.055 -5.924 1.00 0.00 N ATOM 174 CA SER A 13 3.127 0.935 -6.616 1.00 0.00 C ATOM 175 C SER A 13 2.012 1.291 -5.630 1.00 0.00 C ATOM 176 O SER A 13 1.880 0.675 -4.588 1.00 0.00 O ATOM 177 CB SER A 13 2.544 0.196 -7.822 1.00 0.00 C ATOM 178 OG SER A 13 1.334 0.823 -8.230 1.00 0.00 O ATOM 0 H SER A 13 3.880 -0.155 -4.952 1.00 0.00 H new ATOM 0 HA SER A 13 3.615 1.846 -6.963 1.00 0.00 H new ATOM 0 HB2 SER A 13 3.261 0.198 -8.643 1.00 0.00 H new ATOM 0 HB3 SER A 13 2.356 -0.847 -7.566 1.00 0.00 H new ATOM 0 HG SER A 13 0.964 0.348 -9.004 1.00 0.00 H new ATOM 184 N ASN A 14 1.219 2.281 -5.943 1.00 0.00 N ATOM 185 CA ASN A 14 0.117 2.687 -5.019 1.00 0.00 C ATOM 186 C ASN A 14 -0.858 1.521 -4.815 1.00 0.00 C ATOM 187 O ASN A 14 -1.309 1.268 -3.714 1.00 0.00 O ATOM 188 CB ASN A 14 -0.634 3.876 -5.619 1.00 0.00 C ATOM 189 CG ASN A 14 0.001 5.179 -5.132 1.00 0.00 C ATOM 190 OD1 ASN A 14 1.206 5.274 -5.009 1.00 0.00 O ATOM 191 ND2 ASN A 14 -0.765 6.196 -4.845 1.00 0.00 N ATOM 0 H ASN A 14 1.286 2.828 -6.801 1.00 0.00 H new ATOM 0 HA ASN A 14 0.544 2.966 -4.056 1.00 0.00 H new ATOM 0 HB2 ASN A 14 -0.602 3.828 -6.707 1.00 0.00 H new ATOM 0 HB3 ASN A 14 -1.684 3.840 -5.329 1.00 0.00 H new ATOM 0 HD21 ASN A 14 -0.352 7.069 -4.518 1.00 0.00 H new ATOM 0 HD22 ASN A 14 -1.777 6.117 -4.948 1.00 0.00 H new ATOM 198 N ARG A 15 -1.193 0.818 -5.868 1.00 0.00 N ATOM 199 CA ARG A 15 -2.148 -0.325 -5.740 1.00 0.00 C ATOM 200 C ARG A 15 -1.491 -1.509 -5.018 1.00 0.00 C ATOM 201 O ARG A 15 -2.156 -2.460 -4.653 1.00 0.00 O ATOM 202 CB ARG A 15 -2.613 -0.757 -7.135 1.00 0.00 C ATOM 203 CG ARG A 15 -4.102 -0.440 -7.315 1.00 0.00 C ATOM 204 CD ARG A 15 -4.464 -0.495 -8.801 1.00 0.00 C ATOM 205 NE ARG A 15 -5.479 0.561 -9.107 1.00 0.00 N ATOM 206 CZ ARG A 15 -6.133 0.577 -10.252 1.00 0.00 C ATOM 207 NH1 ARG A 15 -5.928 -0.336 -11.174 1.00 0.00 N ATOM 208 NH2 ARG A 15 -7.007 1.520 -10.473 1.00 0.00 N ATOM 0 H ARG A 15 -0.846 0.987 -6.812 1.00 0.00 H new ATOM 0 HA ARG A 15 -3.005 -0.001 -5.150 1.00 0.00 H new ATOM 0 HB2 ARG A 15 -2.029 -0.242 -7.897 1.00 0.00 H new ATOM 0 HB3 ARG A 15 -2.442 -1.825 -7.270 1.00 0.00 H new ATOM 0 HG2 ARG A 15 -4.706 -1.155 -6.757 1.00 0.00 H new ATOM 0 HG3 ARG A 15 -4.325 0.548 -6.913 1.00 0.00 H new ATOM 0 HD2 ARG A 15 -3.572 -0.344 -9.409 1.00 0.00 H new ATOM 0 HD3 ARG A 15 -4.860 -1.479 -9.054 1.00 0.00 H new ATOM 0 HE ARG A 15 -5.669 1.285 -8.414 1.00 0.00 H new ATOM 0 HH11 ARG A 15 -5.250 -1.080 -11.013 1.00 0.00 H new ATOM 0 HH12 ARG A 15 -6.447 -0.301 -12.051 1.00 0.00 H new ATOM 0 HH21 ARG A 15 -7.178 2.233 -9.764 1.00 0.00 H new ATOM 0 HH22 ARG A 15 -7.520 1.544 -11.354 1.00 0.00 H new ATOM 222 N ASP A 16 -0.202 -1.459 -4.800 1.00 0.00 N ATOM 223 CA ASP A 16 0.486 -2.577 -4.095 1.00 0.00 C ATOM 224 C ASP A 16 0.295 -2.442 -2.575 1.00 0.00 C ATOM 225 O ASP A 16 0.775 -3.263 -1.815 1.00 0.00 O ATOM 226 CB ASP A 16 1.980 -2.524 -4.427 1.00 0.00 C ATOM 227 CG ASP A 16 2.329 -3.623 -5.435 1.00 0.00 C ATOM 228 OD1 ASP A 16 2.436 -4.766 -5.024 1.00 0.00 O ATOM 229 OD2 ASP A 16 2.481 -3.300 -6.603 1.00 0.00 O ATOM 0 H ASP A 16 0.404 -0.688 -5.082 1.00 0.00 H new ATOM 0 HA ASP A 16 0.062 -3.527 -4.420 1.00 0.00 H new ATOM 0 HB2 ASP A 16 2.236 -1.547 -4.838 1.00 0.00 H new ATOM 0 HB3 ASP A 16 2.568 -2.652 -3.518 1.00 0.00 H new ATOM 234 N CYS A 17 -0.384 -1.411 -2.122 1.00 0.00 N ATOM 235 CA CYS A 17 -0.580 -1.229 -0.655 1.00 0.00 C ATOM 236 C CYS A 17 -1.999 -1.635 -0.255 1.00 0.00 C ATOM 237 O CYS A 17 -2.816 -1.980 -1.088 1.00 0.00 O ATOM 238 CB CYS A 17 -0.350 0.239 -0.302 1.00 0.00 C ATOM 239 SG CYS A 17 1.394 0.645 -0.551 1.00 0.00 S ATOM 0 H CYS A 17 -0.808 -0.692 -2.708 1.00 0.00 H new ATOM 0 HA CYS A 17 0.129 -1.858 -0.116 1.00 0.00 H new ATOM 0 HB2 CYS A 17 -0.977 0.877 -0.925 1.00 0.00 H new ATOM 0 HB3 CYS A 17 -0.635 0.425 0.734 1.00 0.00 H new ATOM 244 N CYS A 18 -2.289 -1.603 1.022 1.00 0.00 N ATOM 245 CA CYS A 18 -3.636 -1.988 1.506 1.00 0.00 C ATOM 246 C CYS A 18 -4.528 -0.746 1.594 1.00 0.00 C ATOM 247 O CYS A 18 -4.146 0.334 1.183 1.00 0.00 O ATOM 248 CB CYS A 18 -3.485 -2.598 2.896 1.00 0.00 C ATOM 249 SG CYS A 18 -3.006 -4.338 2.773 1.00 0.00 S ATOM 0 H CYS A 18 -1.636 -1.322 1.754 1.00 0.00 H new ATOM 0 HA CYS A 18 -4.090 -2.704 0.821 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -2.734 -2.047 3.462 1.00 0.00 H new ATOM 0 HB3 CYS A 18 -4.424 -2.511 3.442 1.00 0.00 H new ATOM 0 HG CYS A 18 -2.880 -4.839 3.966 1.00 0.00 H new ATOM 254 N GLU A 19 -5.712 -0.894 2.133 1.00 0.00 N ATOM 255 CA GLU A 19 -6.639 0.266 2.261 1.00 0.00 C ATOM 256 C GLU A 19 -6.038 1.295 3.216 1.00 0.00 C ATOM 257 O GLU A 19 -6.023 2.481 2.944 1.00 0.00 O ATOM 258 CB GLU A 19 -7.978 -0.224 2.817 1.00 0.00 C ATOM 259 CG GLU A 19 -9.123 0.545 2.156 1.00 0.00 C ATOM 260 CD GLU A 19 -9.497 1.749 3.024 1.00 0.00 C ATOM 261 OE1 GLU A 19 -9.780 1.546 4.193 1.00 0.00 O ATOM 262 OE2 GLU A 19 -9.493 2.853 2.505 1.00 0.00 O ATOM 0 H GLU A 19 -6.077 -1.776 2.492 1.00 0.00 H new ATOM 0 HA GLU A 19 -6.791 0.725 1.284 1.00 0.00 H new ATOM 0 HB2 GLU A 19 -8.090 -1.292 2.632 1.00 0.00 H new ATOM 0 HB3 GLU A 19 -8.008 -0.082 3.897 1.00 0.00 H new ATOM 0 HG2 GLU A 19 -8.825 0.878 1.162 1.00 0.00 H new ATOM 0 HG3 GLU A 19 -9.987 -0.107 2.028 1.00 0.00 H new ATOM 269 N LEU A 20 -5.542 0.839 4.333 1.00 0.00 N ATOM 270 CA LEU A 20 -4.930 1.768 5.333 1.00 0.00 C ATOM 271 C LEU A 20 -3.767 2.542 4.697 1.00 0.00 C ATOM 272 O LEU A 20 -3.375 3.589 5.178 1.00 0.00 O ATOM 273 CB LEU A 20 -4.411 0.963 6.529 1.00 0.00 C ATOM 274 CG LEU A 20 -3.450 -0.136 6.043 1.00 0.00 C ATOM 275 CD1 LEU A 20 -2.187 -0.138 6.906 1.00 0.00 C ATOM 276 CD2 LEU A 20 -4.134 -1.502 6.151 1.00 0.00 C ATOM 0 H LEU A 20 -5.533 -0.145 4.601 1.00 0.00 H new ATOM 0 HA LEU A 20 -5.688 2.476 5.667 1.00 0.00 H new ATOM 0 HB2 LEU A 20 -3.898 1.624 7.228 1.00 0.00 H new ATOM 0 HB3 LEU A 20 -5.246 0.516 7.068 1.00 0.00 H new ATOM 0 HG LEU A 20 -3.182 0.060 5.005 1.00 0.00 H new ATOM 0 HD11 LEU A 20 -1.510 -0.918 6.558 1.00 0.00 H new ATOM 0 HD12 LEU A 20 -1.694 0.831 6.831 1.00 0.00 H new ATOM 0 HD13 LEU A 20 -2.456 -0.329 7.945 1.00 0.00 H new ATOM 0 HD21 LEU A 20 -3.452 -2.279 5.806 1.00 0.00 H new ATOM 0 HD22 LEU A 20 -4.405 -1.692 7.189 1.00 0.00 H new ATOM 0 HD23 LEU A 20 -5.033 -1.509 5.534 1.00 0.00 H new ATOM 288 N THR A 21 -3.225 2.042 3.617 1.00 0.00 N ATOM 289 CA THR A 21 -2.098 2.741 2.939 1.00 0.00 C ATOM 290 C THR A 21 -2.438 2.873 1.447 1.00 0.00 C ATOM 291 O THR A 21 -2.239 1.940 0.699 1.00 0.00 O ATOM 292 CB THR A 21 -0.816 1.919 3.096 1.00 0.00 C ATOM 293 OG1 THR A 21 -1.119 0.538 2.943 1.00 0.00 O ATOM 294 CG2 THR A 21 -0.216 2.161 4.483 1.00 0.00 C ATOM 0 H THR A 21 -3.519 1.172 3.174 1.00 0.00 H new ATOM 0 HA THR A 21 -1.948 3.726 3.382 1.00 0.00 H new ATOM 0 HB THR A 21 -0.096 2.221 2.335 1.00 0.00 H new ATOM 0 HG1 THR A 21 -0.345 0.001 3.212 1.00 0.00 H new ATOM 0 HG21 THR A 21 0.696 1.575 4.592 1.00 0.00 H new ATOM 0 HG22 THR A 21 0.017 3.220 4.599 1.00 0.00 H new ATOM 0 HG23 THR A 21 -0.933 1.861 5.247 1.00 0.00 H new ATOM 302 N PRO A 22 -2.959 4.013 1.047 1.00 0.00 N ATOM 303 CA PRO A 22 -3.356 4.275 -0.367 1.00 0.00 C ATOM 304 C PRO A 22 -2.194 4.859 -1.177 1.00 0.00 C ATOM 305 O PRO A 22 -2.370 5.250 -2.317 1.00 0.00 O ATOM 306 CB PRO A 22 -4.485 5.286 -0.221 1.00 0.00 C ATOM 307 CG PRO A 22 -4.286 5.998 1.109 1.00 0.00 C ATOM 308 CD PRO A 22 -3.240 5.215 1.906 1.00 0.00 C ATOM 0 HA PRO A 22 -3.650 3.372 -0.902 1.00 0.00 H new ATOM 0 HB2 PRO A 22 -4.471 6.000 -1.045 1.00 0.00 H new ATOM 0 HB3 PRO A 22 -5.454 4.787 -0.249 1.00 0.00 H new ATOM 0 HG2 PRO A 22 -3.954 7.024 0.947 1.00 0.00 H new ATOM 0 HG3 PRO A 22 -5.226 6.050 1.659 1.00 0.00 H new ATOM 0 HD2 PRO A 22 -2.340 5.806 2.073 1.00 0.00 H new ATOM 0 HD3 PRO A 22 -3.618 4.926 2.887 1.00 0.00 H new ATOM 316 N VAL A 23 -1.011 4.919 -0.611 1.00 0.00 N ATOM 317 CA VAL A 23 0.147 5.478 -1.371 1.00 0.00 C ATOM 318 C VAL A 23 1.361 4.573 -1.214 1.00 0.00 C ATOM 319 O VAL A 23 1.523 3.890 -0.223 1.00 0.00 O ATOM 320 CB VAL A 23 0.481 6.877 -0.846 1.00 0.00 C ATOM 321 CG1 VAL A 23 1.601 7.497 -1.686 1.00 0.00 C ATOM 322 CG2 VAL A 23 -0.759 7.762 -0.935 1.00 0.00 C ATOM 0 H VAL A 23 -0.801 4.607 0.337 1.00 0.00 H new ATOM 0 HA VAL A 23 -0.119 5.539 -2.426 1.00 0.00 H new ATOM 0 HB VAL A 23 0.808 6.799 0.191 1.00 0.00 H new ATOM 0 HG11 VAL A 23 1.833 8.492 -1.306 1.00 0.00 H new ATOM 0 HG12 VAL A 23 2.490 6.870 -1.626 1.00 0.00 H new ATOM 0 HG13 VAL A 23 1.278 7.571 -2.725 1.00 0.00 H new ATOM 0 HG21 VAL A 23 -0.522 8.758 -0.561 1.00 0.00 H new ATOM 0 HG22 VAL A 23 -1.083 7.831 -1.973 1.00 0.00 H new ATOM 0 HG23 VAL A 23 -1.559 7.329 -0.334 1.00 0.00 H new ATOM 332 N CYS A 24 2.213 4.579 -2.196 1.00 0.00 N ATOM 333 CA CYS A 24 3.438 3.744 -2.149 1.00 0.00 C ATOM 334 C CYS A 24 4.619 4.618 -2.563 1.00 0.00 C ATOM 335 O CYS A 24 4.949 4.718 -3.731 1.00 0.00 O ATOM 336 CB CYS A 24 3.270 2.569 -3.116 1.00 0.00 C ATOM 337 SG CYS A 24 4.765 1.545 -3.133 1.00 0.00 S ATOM 0 H CYS A 24 2.109 5.137 -3.043 1.00 0.00 H new ATOM 0 HA CYS A 24 3.611 3.350 -1.148 1.00 0.00 H new ATOM 0 HB2 CYS A 24 2.412 1.966 -2.820 1.00 0.00 H new ATOM 0 HB3 CYS A 24 3.066 2.942 -4.120 1.00 0.00 H new ATOM 342 N LYS A 25 5.252 5.257 -1.613 1.00 0.00 N ATOM 343 CA LYS A 25 6.414 6.136 -1.954 1.00 0.00 C ATOM 344 C LYS A 25 7.691 5.529 -1.409 1.00 0.00 C ATOM 345 O LYS A 25 7.718 4.942 -0.348 1.00 0.00 O ATOM 346 CB LYS A 25 6.224 7.531 -1.367 1.00 0.00 C ATOM 347 CG LYS A 25 7.374 8.447 -1.803 1.00 0.00 C ATOM 348 CD LYS A 25 7.189 9.833 -1.183 1.00 0.00 C ATOM 349 CE LYS A 25 5.990 10.527 -1.832 1.00 0.00 C ATOM 350 NZ LYS A 25 6.221 11.999 -1.857 1.00 0.00 N ATOM 0 H LYS A 25 5.018 5.210 -0.621 1.00 0.00 H new ATOM 0 HA LYS A 25 6.479 6.218 -3.039 1.00 0.00 H new ATOM 0 HB2 LYS A 25 5.272 7.947 -1.698 1.00 0.00 H new ATOM 0 HB3 LYS A 25 6.186 7.474 -0.279 1.00 0.00 H new ATOM 0 HG2 LYS A 25 8.328 8.023 -1.492 1.00 0.00 H new ATOM 0 HG3 LYS A 25 7.399 8.524 -2.890 1.00 0.00 H new ATOM 0 HD2 LYS A 25 7.033 9.744 -0.108 1.00 0.00 H new ATOM 0 HD3 LYS A 25 8.090 10.430 -1.326 1.00 0.00 H new ATOM 0 HE2 LYS A 25 5.845 10.154 -2.846 1.00 0.00 H new ATOM 0 HE3 LYS A 25 5.080 10.300 -1.276 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 5.406 12.471 -2.298 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 6.339 12.348 -0.885 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 7.080 12.206 -2.406 1.00 0.00 H new ATOM 364 N ARG A 26 8.751 5.682 -2.143 1.00 0.00 N ATOM 365 CA ARG A 26 10.067 5.120 -1.715 1.00 0.00 C ATOM 366 C ARG A 26 9.936 3.602 -1.532 1.00 0.00 C ATOM 367 O ARG A 26 10.629 3.003 -0.731 1.00 0.00 O ATOM 368 CB ARG A 26 10.492 5.764 -0.394 1.00 0.00 C ATOM 369 CG ARG A 26 12.012 5.689 -0.259 1.00 0.00 C ATOM 370 CD ARG A 26 12.476 6.640 0.847 1.00 0.00 C ATOM 371 NE ARG A 26 12.893 7.944 0.243 1.00 0.00 N ATOM 372 CZ ARG A 26 13.625 8.811 0.917 1.00 0.00 C ATOM 373 NH1 ARG A 26 14.026 8.567 2.143 1.00 0.00 N ATOM 374 NH2 ARG A 26 13.960 9.937 0.349 1.00 0.00 N ATOM 0 H ARG A 26 8.767 6.178 -3.034 1.00 0.00 H new ATOM 0 HA ARG A 26 10.819 5.330 -2.475 1.00 0.00 H new ATOM 0 HB2 ARG A 26 10.164 6.803 -0.361 1.00 0.00 H new ATOM 0 HB3 ARG A 26 10.016 5.252 0.442 1.00 0.00 H new ATOM 0 HG2 ARG A 26 12.317 4.669 -0.027 1.00 0.00 H new ATOM 0 HG3 ARG A 26 12.485 5.956 -1.204 1.00 0.00 H new ATOM 0 HD2 ARG A 26 11.671 6.800 1.564 1.00 0.00 H new ATOM 0 HD3 ARG A 26 13.308 6.198 1.395 1.00 0.00 H new ATOM 0 HE ARG A 26 12.605 8.168 -0.710 1.00 0.00 H new ATOM 0 HH11 ARG A 26 13.773 7.690 2.597 1.00 0.00 H new ATOM 0 HH12 ARG A 26 14.591 9.255 2.641 1.00 0.00 H new ATOM 0 HH21 ARG A 26 13.656 10.138 -0.604 1.00 0.00 H new ATOM 0 HH22 ARG A 26 14.525 10.617 0.858 1.00 0.00 H new ATOM 388 N GLY A 27 9.041 2.982 -2.265 1.00 0.00 N ATOM 389 CA GLY A 27 8.844 1.507 -2.136 1.00 0.00 C ATOM 390 C GLY A 27 8.352 1.189 -0.724 1.00 0.00 C ATOM 391 O GLY A 27 8.659 0.149 -0.169 1.00 0.00 O ATOM 0 H GLY A 27 8.437 3.438 -2.949 1.00 0.00 H new ATOM 0 HA2 GLY A 27 8.121 1.158 -2.873 1.00 0.00 H new ATOM 0 HA3 GLY A 27 9.779 0.984 -2.335 1.00 0.00 H new ATOM 395 N SER A 28 7.589 2.079 -0.141 1.00 0.00 N ATOM 396 CA SER A 28 7.074 1.854 1.230 1.00 0.00 C ATOM 397 C SER A 28 5.632 2.346 1.304 1.00 0.00 C ATOM 398 O SER A 28 5.324 3.469 0.940 1.00 0.00 O ATOM 399 CB SER A 28 7.932 2.627 2.230 1.00 0.00 C ATOM 400 OG SER A 28 9.263 2.715 1.736 1.00 0.00 O ATOM 0 H SER A 28 7.302 2.960 -0.567 1.00 0.00 H new ATOM 0 HA SER A 28 7.113 0.792 1.471 1.00 0.00 H new ATOM 0 HB2 SER A 28 7.522 3.625 2.384 1.00 0.00 H new ATOM 0 HB3 SER A 28 7.923 2.126 3.198 1.00 0.00 H new ATOM 0 HG SER A 28 9.817 3.212 2.374 1.00 0.00 H new ATOM 406 N CYS A 29 4.751 1.505 1.759 1.00 0.00 N ATOM 407 CA CYS A 29 3.314 1.887 1.856 1.00 0.00 C ATOM 408 C CYS A 29 3.125 2.976 2.913 1.00 0.00 C ATOM 409 O CYS A 29 3.791 2.994 3.931 1.00 0.00 O ATOM 410 CB CYS A 29 2.492 0.661 2.256 1.00 0.00 C ATOM 411 SG CYS A 29 2.348 -0.457 0.845 1.00 0.00 S ATOM 0 H CYS A 29 4.965 0.558 2.072 1.00 0.00 H new ATOM 0 HA CYS A 29 2.983 2.264 0.888 1.00 0.00 H new ATOM 0 HB2 CYS A 29 2.968 0.148 3.092 1.00 0.00 H new ATOM 0 HB3 CYS A 29 1.502 0.968 2.592 1.00 0.00 H new ATOM 416 N VAL A 30 2.203 3.872 2.678 1.00 0.00 N ATOM 417 CA VAL A 30 1.932 4.959 3.659 1.00 0.00 C ATOM 418 C VAL A 30 0.453 5.351 3.573 1.00 0.00 C ATOM 419 O VAL A 30 -0.227 5.042 2.605 1.00 0.00 O ATOM 420 CB VAL A 30 2.811 6.174 3.348 1.00 0.00 C ATOM 421 CG1 VAL A 30 4.281 5.803 3.545 1.00 0.00 C ATOM 422 CG2 VAL A 30 2.588 6.615 1.901 1.00 0.00 C ATOM 0 H VAL A 30 1.622 3.896 1.840 1.00 0.00 H new ATOM 0 HA VAL A 30 2.161 4.609 4.666 1.00 0.00 H new ATOM 0 HB VAL A 30 2.547 6.991 4.019 1.00 0.00 H new ATOM 0 HG11 VAL A 30 4.907 6.667 3.324 1.00 0.00 H new ATOM 0 HG12 VAL A 30 4.443 5.492 4.577 1.00 0.00 H new ATOM 0 HG13 VAL A 30 4.543 4.984 2.875 1.00 0.00 H new ATOM 0 HG21 VAL A 30 3.215 7.480 1.683 1.00 0.00 H new ATOM 0 HG22 VAL A 30 2.849 5.799 1.228 1.00 0.00 H new ATOM 0 HG23 VAL A 30 1.541 6.881 1.759 1.00 0.00 H new ATOM 432 N SER A 31 -0.047 6.025 4.580 1.00 0.00 N ATOM 433 CA SER A 31 -1.483 6.436 4.577 1.00 0.00 C ATOM 434 C SER A 31 -1.647 7.826 3.945 1.00 0.00 C ATOM 435 O SER A 31 -2.650 8.485 4.147 1.00 0.00 O ATOM 436 CB SER A 31 -1.999 6.473 6.016 1.00 0.00 C ATOM 437 OG SER A 31 -1.998 5.155 6.548 1.00 0.00 O ATOM 0 H SER A 31 0.481 6.308 5.406 1.00 0.00 H new ATOM 0 HA SER A 31 -2.053 5.715 3.991 1.00 0.00 H new ATOM 0 HB2 SER A 31 -1.370 7.124 6.624 1.00 0.00 H new ATOM 0 HB3 SER A 31 -3.007 6.888 6.043 1.00 0.00 H new ATOM 0 HG SER A 31 -2.168 4.512 5.829 1.00 0.00 H new ATOM 443 N SER A 32 -0.679 8.277 3.180 1.00 0.00 N ATOM 444 CA SER A 32 -0.785 9.620 2.534 1.00 0.00 C ATOM 445 C SER A 32 0.485 9.895 1.725 1.00 0.00 C ATOM 446 O SER A 32 1.545 9.956 2.327 1.00 0.00 O ATOM 447 CB SER A 32 -0.949 10.703 3.607 1.00 0.00 C ATOM 448 OG SER A 32 -1.847 11.700 3.134 1.00 0.00 O ATOM 449 OXT SER A 32 0.376 10.040 0.518 1.00 0.00 O ATOM 0 H SER A 32 0.182 7.769 2.977 1.00 0.00 H new ATOM 0 HA SER A 32 -1.653 9.634 1.874 1.00 0.00 H new ATOM 0 HB2 SER A 32 -1.329 10.263 4.529 1.00 0.00 H new ATOM 0 HB3 SER A 32 0.018 11.149 3.841 1.00 0.00 H new ATOM 0 HG SER A 32 -1.956 12.393 3.818 1.00 0.00 H new