USER MOD reduce.3.24.130724 H: found=0, std=0, add=336, rem=0, adj=11 USER MOD reduce.3.24.130724 removed 337 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 17 LYS NZ :NH3+ 154:sc= 2.49 (180deg=-0.0879) USER MOD Set 1.2: A 21 SER OG : rot 54:sc= -0.571! USER MOD Set 2.1: A 9 SER OG : rot 89:sc= 0.0947 USER MOD Set 2.2: A 12 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 1 ASP N :NH3+ -169:sc= 0.896 (180deg=0.761) USER MOD Single : A 7 SER OG : rot 180:sc= 0 USER MOD Single : A 8 SER OG : rot -82:sc= 0.744 USER MOD Single : A 16 SER OG : rot 81:sc= 0.531 USER MOD Single : A 18 SER OG : rot 111:sc= 1.41 USER MOD Single : A 22 SER OG : rot 60:sc= 0.91 USER MOD Single : B 21 THR OG1 : rot 1:sc= -0.254 USER MOD Single : B 25 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 82 N GLY B 6 1.269 -8.043 -3.141 1.00 0.00 N ATOM 83 CA GLY B 6 0.231 -8.990 -3.505 1.00 0.00 C ATOM 84 C GLY B 6 -0.323 -9.709 -2.298 1.00 0.00 C ATOM 85 O GLY B 6 -0.377 -10.939 -2.269 1.00 0.00 O ATOM 0 HA2 GLY B 6 -0.576 -8.466 -4.017 1.00 0.00 H new ATOM 0 HA3 GLY B 6 0.634 -9.719 -4.208 1.00 0.00 H new ATOM 89 N VAL B 7 -0.733 -8.939 -1.300 1.00 0.00 N ATOM 90 CA VAL B 7 -1.287 -9.497 -0.069 1.00 0.00 C ATOM 91 C VAL B 7 -2.389 -8.593 0.458 1.00 0.00 C ATOM 92 O VAL B 7 -2.783 -7.643 -0.211 1.00 0.00 O ATOM 93 CB VAL B 7 -0.212 -9.668 1.035 1.00 0.00 C ATOM 94 CG1 VAL B 7 0.784 -10.759 0.675 1.00 0.00 C ATOM 95 CG2 VAL B 7 0.507 -8.353 1.297 1.00 0.00 C ATOM 0 H VAL B 7 -0.693 -7.920 -1.317 1.00 0.00 H new ATOM 0 HA VAL B 7 -1.682 -10.483 -0.315 1.00 0.00 H new ATOM 0 HB VAL B 7 -0.723 -9.971 1.949 1.00 0.00 H new ATOM 0 HG11 VAL B 7 1.524 -10.853 1.470 1.00 0.00 H new ATOM 0 HG12 VAL B 7 0.258 -11.706 0.555 1.00 0.00 H new ATOM 0 HG13 VAL B 7 1.285 -10.501 -0.258 1.00 0.00 H new ATOM 0 HG21 VAL B 7 1.257 -8.497 2.075 1.00 0.00 H new ATOM 0 HG22 VAL B 7 0.994 -8.016 0.382 1.00 0.00 H new ATOM 0 HG23 VAL B 7 -0.214 -7.603 1.622 1.00 0.00 H new ATOM 105 N ARG B 8 -2.874 -8.878 1.655 1.00 0.00 N ATOM 106 CA ARG B 8 -3.918 -8.071 2.259 1.00 0.00 C ATOM 107 C ARG B 8 -3.297 -6.947 3.073 1.00 0.00 C ATOM 108 O ARG B 8 -2.495 -7.184 3.974 1.00 0.00 O ATOM 109 CB ARG B 8 -4.814 -8.924 3.151 1.00 0.00 C ATOM 110 CG ARG B 8 -5.327 -10.182 2.470 1.00 0.00 C ATOM 111 CD ARG B 8 -6.219 -11.004 3.387 1.00 0.00 C ATOM 112 NE ARG B 8 -7.408 -10.266 3.813 1.00 0.00 N ATOM 113 CZ ARG B 8 -8.395 -10.789 4.538 1.00 0.00 C ATOM 114 NH1 ARG B 8 -8.355 -12.068 4.900 1.00 0.00 N ATOM 115 NH2 ARG B 8 -9.422 -10.031 4.895 1.00 0.00 N ATOM 0 H ARG B 8 -2.561 -9.662 2.227 1.00 0.00 H new ATOM 0 HA ARG B 8 -4.529 -7.646 1.463 1.00 0.00 H new ATOM 0 HB2 ARG B 8 -4.260 -9.205 4.046 1.00 0.00 H new ATOM 0 HB3 ARG B 8 -5.664 -8.325 3.478 1.00 0.00 H new ATOM 0 HG2 ARG B 8 -5.883 -9.908 1.574 1.00 0.00 H new ATOM 0 HG3 ARG B 8 -4.482 -10.790 2.147 1.00 0.00 H new ATOM 0 HD2 ARG B 8 -6.525 -11.915 2.872 1.00 0.00 H new ATOM 0 HD3 ARG B 8 -5.650 -11.310 4.265 1.00 0.00 H new ATOM 0 HE ARG B 8 -7.486 -9.287 3.537 1.00 0.00 H new ATOM 0 HH11 ARG B 8 -7.566 -12.652 4.622 1.00 0.00 H new ATOM 0 HH12 ARG B 8 -9.113 -12.465 5.455 1.00 0.00 H new ATOM 0 HH21 ARG B 8 -9.454 -9.051 4.614 1.00 0.00 H new ATOM 0 HH22 ARG B 8 -10.180 -10.428 5.450 1.00 0.00 H new ATOM 129 N LEU B 9 -3.680 -5.734 2.747 1.00 0.00 N ATOM 130 CA LEU B 9 -3.178 -4.543 3.439 1.00 0.00 C ATOM 131 C LEU B 9 -4.314 -3.848 4.177 1.00 0.00 C ATOM 132 O LEU B 9 -5.251 -3.352 3.557 1.00 0.00 O ATOM 133 CB LEU B 9 -2.540 -3.548 2.453 1.00 0.00 C ATOM 134 CG LEU B 9 -1.310 -4.035 1.673 1.00 0.00 C ATOM 135 CD1 LEU B 9 -0.378 -4.840 2.562 1.00 0.00 C ATOM 136 CD2 LEU B 9 -1.721 -4.836 0.448 1.00 0.00 C ATOM 0 H LEU B 9 -4.345 -5.533 2.000 1.00 0.00 H new ATOM 0 HA LEU B 9 -2.417 -4.871 4.148 1.00 0.00 H new ATOM 0 HB2 LEU B 9 -3.302 -3.248 1.733 1.00 0.00 H new ATOM 0 HB3 LEU B 9 -2.257 -2.654 3.009 1.00 0.00 H new ATOM 0 HG LEU B 9 -0.765 -3.155 1.331 1.00 0.00 H new ATOM 0 HD11 LEU B 9 0.483 -5.171 1.981 1.00 0.00 H new ATOM 0 HD12 LEU B 9 -0.040 -4.219 3.391 1.00 0.00 H new ATOM 0 HD13 LEU B 9 -0.908 -5.709 2.952 1.00 0.00 H new ATOM 0 HD21 LEU B 9 -0.830 -5.168 -0.085 1.00 0.00 H new ATOM 0 HD22 LEU B 9 -2.302 -5.704 0.759 1.00 0.00 H new ATOM 0 HD23 LEU B 9 -2.325 -4.211 -0.209 1.00 0.00 H new ATOM 148 N CYS B 10 -4.237 -3.812 5.497 1.00 0.00 N ATOM 149 CA CYS B 10 -5.280 -3.176 6.288 1.00 0.00 C ATOM 150 C CYS B 10 -4.798 -1.873 6.917 1.00 0.00 C ATOM 151 O CYS B 10 -3.876 -1.872 7.734 1.00 0.00 O ATOM 152 CB CYS B 10 -5.768 -4.123 7.383 1.00 0.00 C ATOM 153 SG CYS B 10 -6.480 -5.680 6.756 1.00 0.00 S ATOM 0 H CYS B 10 -3.472 -4.211 6.040 1.00 0.00 H new ATOM 0 HA CYS B 10 -6.103 -2.942 5.612 1.00 0.00 H new ATOM 0 HB2 CYS B 10 -4.934 -4.358 8.044 1.00 0.00 H new ATOM 0 HB3 CYS B 10 -6.518 -3.610 7.985 1.00 0.00 H new ATOM 158 N GLY B 11 -5.459 -0.779 6.545 1.00 0.00 N ATOM 159 CA GLY B 11 -5.146 0.541 7.078 1.00 0.00 C ATOM 160 C GLY B 11 -3.669 0.892 7.053 1.00 0.00 C ATOM 161 O GLY B 11 -3.119 1.250 6.015 1.00 0.00 O ATOM 0 H GLY B 11 -6.223 -0.784 5.869 1.00 0.00 H new ATOM 0 HA2 GLY B 11 -5.695 1.290 6.507 1.00 0.00 H new ATOM 0 HA3 GLY B 11 -5.504 0.599 8.106 1.00 0.00 H new ATOM 165 N ARG B 12 -3.041 0.794 8.219 1.00 0.00 N ATOM 166 CA ARG B 12 -1.624 1.106 8.381 1.00 0.00 C ATOM 167 C ARG B 12 -0.759 0.259 7.444 1.00 0.00 C ATOM 168 O ARG B 12 0.285 0.717 6.972 1.00 0.00 O ATOM 169 CB ARG B 12 -1.220 0.881 9.852 1.00 0.00 C ATOM 170 CG ARG B 12 0.135 1.466 10.257 1.00 0.00 C ATOM 171 CD ARG B 12 1.300 0.602 9.794 1.00 0.00 C ATOM 172 NE ARG B 12 1.176 -0.779 10.258 1.00 0.00 N ATOM 173 CZ ARG B 12 1.542 -1.840 9.535 1.00 0.00 C ATOM 174 NH1 ARG B 12 2.080 -1.676 8.333 1.00 0.00 N ATOM 175 NH2 ARG B 12 1.372 -3.063 10.015 1.00 0.00 N ATOM 0 H ARG B 12 -3.499 0.496 9.080 1.00 0.00 H new ATOM 0 HA ARG B 12 -1.460 2.151 8.117 1.00 0.00 H new ATOM 0 HB2 ARG B 12 -1.989 1.313 10.492 1.00 0.00 H new ATOM 0 HB3 ARG B 12 -1.207 -0.191 10.048 1.00 0.00 H new ATOM 0 HG2 ARG B 12 0.237 2.466 9.835 1.00 0.00 H new ATOM 0 HG3 ARG B 12 0.173 1.572 11.341 1.00 0.00 H new ATOM 0 HD2 ARG B 12 1.351 0.615 8.705 1.00 0.00 H new ATOM 0 HD3 ARG B 12 2.234 1.026 10.162 1.00 0.00 H new ATOM 0 HE ARG B 12 0.788 -0.941 11.187 1.00 0.00 H new ATOM 0 HH11 ARG B 12 2.215 -0.737 7.959 1.00 0.00 H new ATOM 0 HH12 ARG B 12 2.358 -2.489 7.784 1.00 0.00 H new ATOM 0 HH21 ARG B 12 0.961 -3.196 10.939 1.00 0.00 H new ATOM 0 HH22 ARG B 12 1.652 -3.872 9.461 1.00 0.00 H new ATOM 189 N GLU B 13 -1.196 -0.968 7.162 1.00 0.00 N ATOM 190 CA GLU B 13 -0.443 -1.843 6.278 1.00 0.00 C ATOM 191 C GLU B 13 -0.539 -1.315 4.864 1.00 0.00 C ATOM 192 O GLU B 13 0.429 -1.328 4.115 1.00 0.00 O ATOM 193 CB GLU B 13 -0.963 -3.282 6.348 1.00 0.00 C ATOM 194 CG GLU B 13 0.095 -4.313 5.988 1.00 0.00 C ATOM 195 CD GLU B 13 1.267 -4.285 6.947 1.00 0.00 C ATOM 196 OE1 GLU B 13 1.124 -4.790 8.079 1.00 0.00 O ATOM 197 OE2 GLU B 13 2.314 -3.700 6.598 1.00 0.00 O ATOM 0 H GLU B 13 -2.058 -1.371 7.530 1.00 0.00 H new ATOM 0 HA GLU B 13 0.599 -1.856 6.596 1.00 0.00 H new ATOM 0 HB2 GLU B 13 -1.330 -3.482 7.355 1.00 0.00 H new ATOM 0 HB3 GLU B 13 -1.812 -3.389 5.673 1.00 0.00 H new ATOM 0 HG2 GLU B 13 -0.352 -5.307 5.991 1.00 0.00 H new ATOM 0 HG3 GLU B 13 0.452 -4.127 4.975 1.00 0.00 H new ATOM 204 N PHE B 14 -1.719 -0.819 4.533 1.00 0.00 N ATOM 205 CA PHE B 14 -1.989 -0.244 3.228 1.00 0.00 C ATOM 206 C PHE B 14 -1.065 0.932 2.961 1.00 0.00 C ATOM 207 O PHE B 14 -0.363 0.971 1.954 1.00 0.00 O ATOM 208 CB PHE B 14 -3.441 0.225 3.188 1.00 0.00 C ATOM 209 CG PHE B 14 -3.800 1.010 1.953 1.00 0.00 C ATOM 210 CD1 PHE B 14 -3.743 0.438 0.690 1.00 0.00 C ATOM 211 CD2 PHE B 14 -4.179 2.339 2.064 1.00 0.00 C ATOM 212 CE1 PHE B 14 -4.057 1.177 -0.433 1.00 0.00 C ATOM 213 CE2 PHE B 14 -4.495 3.079 0.944 1.00 0.00 C ATOM 214 CZ PHE B 14 -4.434 2.501 -0.306 1.00 0.00 C ATOM 0 H PHE B 14 -2.519 -0.804 5.165 1.00 0.00 H new ATOM 0 HA PHE B 14 -1.816 -0.998 2.460 1.00 0.00 H new ATOM 0 HB2 PHE B 14 -4.095 -0.645 3.255 1.00 0.00 H new ATOM 0 HB3 PHE B 14 -3.637 0.840 4.066 1.00 0.00 H new ATOM 0 HD1 PHE B 14 -3.450 -0.596 0.584 1.00 0.00 H new ATOM 0 HD2 PHE B 14 -4.227 2.800 3.039 1.00 0.00 H new ATOM 0 HE1 PHE B 14 -4.008 0.721 -1.411 1.00 0.00 H new ATOM 0 HE2 PHE B 14 -4.791 4.113 1.046 1.00 0.00 H new ATOM 0 HZ PHE B 14 -4.680 3.081 -1.183 1.00 0.00 H new ATOM 224 N ILE B 15 -1.088 1.891 3.871 1.00 0.00 N ATOM 225 CA ILE B 15 -0.274 3.092 3.746 1.00 0.00 C ATOM 226 C ILE B 15 1.213 2.767 3.664 1.00 0.00 C ATOM 227 O ILE B 15 1.914 3.270 2.783 1.00 0.00 O ATOM 228 CB ILE B 15 -0.523 4.063 4.919 1.00 0.00 C ATOM 229 CG1 ILE B 15 -2.017 4.386 5.029 1.00 0.00 C ATOM 230 CG2 ILE B 15 0.288 5.341 4.740 1.00 0.00 C ATOM 231 CD1 ILE B 15 -2.371 5.236 6.232 1.00 0.00 C ATOM 0 H ILE B 15 -1.666 1.862 4.711 1.00 0.00 H new ATOM 0 HA ILE B 15 -0.574 3.572 2.815 1.00 0.00 H new ATOM 0 HB ILE B 15 -0.201 3.582 5.842 1.00 0.00 H new ATOM 0 HG12 ILE B 15 -2.335 4.903 4.124 1.00 0.00 H new ATOM 0 HG13 ILE B 15 -2.579 3.453 5.077 1.00 0.00 H new ATOM 0 HG21 ILE B 15 0.098 6.013 5.577 1.00 0.00 H new ATOM 0 HG22 ILE B 15 1.350 5.096 4.704 1.00 0.00 H new ATOM 0 HG23 ILE B 15 -0.003 5.829 3.810 1.00 0.00 H new ATOM 0 HD11 ILE B 15 -3.445 5.423 6.242 1.00 0.00 H new ATOM 0 HD12 ILE B 15 -2.085 4.712 7.144 1.00 0.00 H new ATOM 0 HD13 ILE B 15 -1.838 6.185 6.176 1.00 0.00 H new ATOM 243 N ARG B 16 1.705 1.925 4.568 1.00 0.00 N ATOM 244 CA ARG B 16 3.115 1.575 4.546 1.00 0.00 C ATOM 245 C ARG B 16 3.446 0.799 3.282 1.00 0.00 C ATOM 246 O ARG B 16 4.533 0.940 2.732 1.00 0.00 O ATOM 247 CB ARG B 16 3.530 0.796 5.790 1.00 0.00 C ATOM 248 CG ARG B 16 4.976 1.077 6.188 1.00 0.00 C ATOM 249 CD ARG B 16 5.245 2.580 6.251 1.00 0.00 C ATOM 250 NE ARG B 16 6.665 2.906 6.090 1.00 0.00 N ATOM 251 CZ ARG B 16 7.123 4.133 5.790 1.00 0.00 C ATOM 252 NH1 ARG B 16 6.286 5.161 5.693 1.00 0.00 N ATOM 253 NH2 ARG B 16 8.419 4.331 5.589 1.00 0.00 N ATOM 0 H ARG B 16 1.160 1.483 5.308 1.00 0.00 H new ATOM 0 HA ARG B 16 3.686 2.503 4.547 1.00 0.00 H new ATOM 0 HB2 ARG B 16 2.870 1.056 6.617 1.00 0.00 H new ATOM 0 HB3 ARG B 16 3.406 -0.271 5.607 1.00 0.00 H new ATOM 0 HG2 ARG B 16 5.184 0.626 7.158 1.00 0.00 H new ATOM 0 HG3 ARG B 16 5.651 0.613 5.469 1.00 0.00 H new ATOM 0 HD2 ARG B 16 4.670 3.081 5.472 1.00 0.00 H new ATOM 0 HD3 ARG B 16 4.893 2.969 7.207 1.00 0.00 H new ATOM 0 HE ARG B 16 7.346 2.157 6.213 1.00 0.00 H new ATOM 0 HH11 ARG B 16 5.287 5.022 5.847 1.00 0.00 H new ATOM 0 HH12 ARG B 16 6.642 6.089 5.465 1.00 0.00 H new ATOM 0 HH21 ARG B 16 9.072 3.550 5.662 1.00 0.00 H new ATOM 0 HH22 ARG B 16 8.763 5.264 5.361 1.00 0.00 H new ATOM 267 N ALA B 17 2.489 0.007 2.813 1.00 0.00 N ATOM 268 CA ALA B 17 2.664 -0.763 1.585 1.00 0.00 C ATOM 269 C ALA B 17 2.865 0.182 0.415 1.00 0.00 C ATOM 270 O ALA B 17 3.709 -0.057 -0.449 1.00 0.00 O ATOM 271 CB ALA B 17 1.472 -1.670 1.329 1.00 0.00 C ATOM 0 H ALA B 17 1.583 -0.120 3.264 1.00 0.00 H new ATOM 0 HA ALA B 17 3.545 -1.395 1.697 1.00 0.00 H new ATOM 0 HB1 ALA B 17 1.632 -2.230 0.408 1.00 0.00 H new ATOM 0 HB2 ALA B 17 1.358 -2.365 2.161 1.00 0.00 H new ATOM 0 HB3 ALA B 17 0.569 -1.066 1.234 1.00 0.00 H new ATOM 277 N VAL B 18 2.105 1.272 0.412 1.00 0.00 N ATOM 278 CA VAL B 18 2.225 2.278 -0.634 1.00 0.00 C ATOM 279 C VAL B 18 3.632 2.831 -0.606 1.00 0.00 C ATOM 280 O VAL B 18 4.321 2.889 -1.619 1.00 0.00 O ATOM 281 CB VAL B 18 1.233 3.441 -0.439 1.00 0.00 C ATOM 282 CG1 VAL B 18 1.381 4.470 -1.549 1.00 0.00 C ATOM 283 CG2 VAL B 18 -0.199 2.936 -0.372 1.00 0.00 C ATOM 0 H VAL B 18 1.402 1.480 1.121 1.00 0.00 H new ATOM 0 HA VAL B 18 1.999 1.803 -1.589 1.00 0.00 H new ATOM 0 HB VAL B 18 1.468 3.921 0.511 1.00 0.00 H new ATOM 0 HG11 VAL B 18 0.671 5.281 -1.390 1.00 0.00 H new ATOM 0 HG12 VAL B 18 2.395 4.869 -1.542 1.00 0.00 H new ATOM 0 HG13 VAL B 18 1.183 3.998 -2.511 1.00 0.00 H new ATOM 0 HG21 VAL B 18 -0.876 3.779 -0.234 1.00 0.00 H new ATOM 0 HG22 VAL B 18 -0.447 2.420 -1.300 1.00 0.00 H new ATOM 0 HG23 VAL B 18 -0.303 2.246 0.466 1.00 0.00 H new ATOM 293 N ILE B 19 4.060 3.201 0.586 1.00 0.00 N ATOM 294 CA ILE B 19 5.397 3.726 0.783 1.00 0.00 C ATOM 295 C ILE B 19 6.431 2.741 0.268 1.00 0.00 C ATOM 296 O ILE B 19 7.320 3.098 -0.502 1.00 0.00 O ATOM 297 CB ILE B 19 5.687 3.971 2.276 1.00 0.00 C ATOM 298 CG1 ILE B 19 4.579 4.808 2.921 1.00 0.00 C ATOM 299 CG2 ILE B 19 7.041 4.636 2.442 1.00 0.00 C ATOM 300 CD1 ILE B 19 4.373 6.150 2.267 1.00 0.00 C ATOM 0 H ILE B 19 3.498 3.147 1.436 1.00 0.00 H new ATOM 0 HA ILE B 19 5.455 4.668 0.237 1.00 0.00 H new ATOM 0 HB ILE B 19 5.710 3.009 2.787 1.00 0.00 H new ATOM 0 HG12 ILE B 19 3.644 4.248 2.883 1.00 0.00 H new ATOM 0 HG13 ILE B 19 4.817 4.960 3.974 1.00 0.00 H new ATOM 0 HG21 ILE B 19 7.236 4.805 3.501 1.00 0.00 H new ATOM 0 HG22 ILE B 19 7.816 3.991 2.028 1.00 0.00 H new ATOM 0 HG23 ILE B 19 7.044 5.591 1.916 1.00 0.00 H new ATOM 0 HD11 ILE B 19 3.573 6.685 2.778 1.00 0.00 H new ATOM 0 HD12 ILE B 19 5.294 6.730 2.328 1.00 0.00 H new ATOM 0 HD13 ILE B 19 4.103 6.007 1.221 1.00 0.00 H new ATOM 312 N PHE B 20 6.287 1.505 0.721 1.00 0.00 N ATOM 313 CA PHE B 20 7.184 0.412 0.369 1.00 0.00 C ATOM 314 C PHE B 20 7.253 0.157 -1.130 1.00 0.00 C ATOM 315 O PHE B 20 8.340 0.003 -1.683 1.00 0.00 O ATOM 316 CB PHE B 20 6.750 -0.856 1.103 1.00 0.00 C ATOM 317 CG PHE B 20 7.476 -1.075 2.402 1.00 0.00 C ATOM 318 CD1 PHE B 20 8.055 -0.014 3.084 1.00 0.00 C ATOM 319 CD2 PHE B 20 7.584 -2.348 2.936 1.00 0.00 C ATOM 320 CE1 PHE B 20 8.724 -0.221 4.273 1.00 0.00 C ATOM 321 CE2 PHE B 20 8.252 -2.561 4.125 1.00 0.00 C ATOM 322 CZ PHE B 20 8.822 -1.495 4.796 1.00 0.00 C ATOM 0 H PHE B 20 5.535 1.228 1.352 1.00 0.00 H new ATOM 0 HA PHE B 20 8.188 0.703 0.678 1.00 0.00 H new ATOM 0 HB2 PHE B 20 5.679 -0.805 1.299 1.00 0.00 H new ATOM 0 HB3 PHE B 20 6.915 -1.716 0.454 1.00 0.00 H new ATOM 0 HD1 PHE B 20 7.981 0.985 2.680 1.00 0.00 H new ATOM 0 HD2 PHE B 20 7.140 -3.184 2.416 1.00 0.00 H new ATOM 0 HE1 PHE B 20 9.171 0.613 4.794 1.00 0.00 H new ATOM 0 HE2 PHE B 20 8.329 -3.559 4.531 1.00 0.00 H new ATOM 0 HZ PHE B 20 9.343 -1.659 5.728 1.00 0.00 H new ATOM 332 N THR B 21 6.106 0.113 -1.785 1.00 0.00 N ATOM 333 CA THR B 21 6.072 -0.128 -3.218 1.00 0.00 C ATOM 334 C THR B 21 6.734 1.018 -3.976 1.00 0.00 C ATOM 335 O THR B 21 7.447 0.801 -4.960 1.00 0.00 O ATOM 336 CB THR B 21 4.633 -0.320 -3.726 1.00 0.00 C ATOM 337 OG1 THR B 21 3.789 0.707 -3.212 1.00 0.00 O ATOM 338 CG2 THR B 21 4.090 -1.682 -3.323 1.00 0.00 C ATOM 0 H THR B 21 5.191 0.240 -1.352 1.00 0.00 H new ATOM 0 HA THR B 21 6.627 -1.048 -3.402 1.00 0.00 H new ATOM 0 HB THR B 21 4.649 -0.263 -4.814 1.00 0.00 H new ATOM 0 HG1 THR B 21 4.319 1.320 -2.661 1.00 0.00 H new ATOM 0 HG21 THR B 21 3.071 -1.792 -3.695 1.00 0.00 H new ATOM 0 HG22 THR B 21 4.718 -2.465 -3.749 1.00 0.00 H new ATOM 0 HG23 THR B 21 4.091 -1.767 -2.236 1.00 0.00 H new ATOM 346 N CYS B 22 6.483 2.229 -3.508 1.00 0.00 N ATOM 347 CA CYS B 22 7.039 3.432 -4.113 1.00 0.00 C ATOM 348 C CYS B 22 8.552 3.512 -3.925 1.00 0.00 C ATOM 349 O CYS B 22 9.242 4.183 -4.692 1.00 0.00 O ATOM 350 CB CYS B 22 6.383 4.674 -3.513 1.00 0.00 C ATOM 351 SG CYS B 22 4.589 4.777 -3.795 1.00 0.00 S ATOM 0 H CYS B 22 5.889 2.408 -2.699 1.00 0.00 H new ATOM 0 HA CYS B 22 6.832 3.386 -5.182 1.00 0.00 H new ATOM 0 HB2 CYS B 22 6.573 4.689 -2.440 1.00 0.00 H new ATOM 0 HB3 CYS B 22 6.857 5.561 -3.933 1.00 0.00 H new ATOM 356 N GLY B 23 9.062 2.847 -2.894 1.00 0.00 N ATOM 357 CA GLY B 23 10.490 2.875 -2.632 1.00 0.00 C ATOM 358 C GLY B 23 10.827 2.466 -1.213 1.00 0.00 C ATOM 359 O GLY B 23 11.949 2.066 -0.920 1.00 0.00 O ATOM 0 H GLY B 23 8.515 2.291 -2.237 1.00 0.00 H new ATOM 0 HA2 GLY B 23 10.997 2.208 -3.329 1.00 0.00 H new ATOM 0 HA3 GLY B 23 10.871 3.879 -2.817 1.00 0.00 H new ATOM 363 N GLY B 24 9.848 2.588 -0.328 1.00 0.00 N ATOM 364 CA GLY B 24 10.038 2.241 1.068 1.00 0.00 C ATOM 365 C GLY B 24 10.699 3.353 1.848 1.00 0.00 C ATOM 366 O GLY B 24 10.197 3.768 2.888 1.00 0.00 O ATOM 0 H GLY B 24 8.913 2.926 -0.555 1.00 0.00 H new ATOM 0 HA2 GLY B 24 9.073 2.009 1.517 1.00 0.00 H new ATOM 0 HA3 GLY B 24 10.647 1.340 1.137 1.00 0.00 H new ATOM 370 N SER B 25 11.816 3.843 1.342 1.00 0.00 N ATOM 371 CA SER B 25 12.534 4.926 1.993 1.00 0.00 C ATOM 372 C SER B 25 12.238 6.250 1.291 1.00 0.00 C ATOM 373 O SER B 25 13.046 7.176 1.303 1.00 0.00 O ATOM 374 CB SER B 25 14.031 4.630 1.984 1.00 0.00 C ATOM 375 OG SER B 25 14.281 3.302 2.414 1.00 0.00 O ATOM 0 H SER B 25 12.247 3.508 0.480 1.00 0.00 H new ATOM 0 HA SER B 25 12.202 5.008 3.028 1.00 0.00 H new ATOM 0 HB2 SER B 25 14.429 4.774 0.980 1.00 0.00 H new ATOM 0 HB3 SER B 25 14.550 5.333 2.636 1.00 0.00 H new ATOM 0 HG SER B 25 15.246 3.130 2.400 1.00 0.00 H new ATOM 381 N ARG B 26 11.058 6.323 0.685 1.00 0.00 N ATOM 382 CA ARG B 26 10.620 7.522 -0.019 1.00 0.00 C ATOM 383 C ARG B 26 9.910 8.451 0.948 1.00 0.00 C ATOM 384 O ARG B 26 9.962 9.674 0.827 1.00 0.00 O ATOM 385 CB ARG B 26 9.688 7.143 -1.172 1.00 0.00 C ATOM 386 CG ARG B 26 9.281 8.319 -2.050 1.00 0.00 C ATOM 387 CD ARG B 26 8.387 7.875 -3.198 1.00 0.00 C ATOM 388 NE ARG B 26 7.711 9.003 -3.843 1.00 0.00 N ATOM 389 CZ ARG B 26 6.813 8.874 -4.827 1.00 0.00 C ATOM 390 NH1 ARG B 26 6.542 7.684 -5.338 1.00 0.00 N ATOM 391 NH2 ARG B 26 6.189 9.938 -5.316 1.00 0.00 N ATOM 0 H ARG B 26 10.383 5.559 0.668 1.00 0.00 H new ATOM 0 HA ARG B 26 11.490 8.035 -0.430 1.00 0.00 H new ATOM 0 HB2 ARG B 26 10.179 6.393 -1.792 1.00 0.00 H new ATOM 0 HB3 ARG B 26 8.790 6.680 -0.763 1.00 0.00 H new ATOM 0 HG2 ARG B 26 8.758 9.061 -1.447 1.00 0.00 H new ATOM 0 HG3 ARG B 26 10.173 8.803 -2.448 1.00 0.00 H new ATOM 0 HD2 ARG B 26 8.986 7.342 -3.937 1.00 0.00 H new ATOM 0 HD3 ARG B 26 7.642 7.173 -2.825 1.00 0.00 H new ATOM 0 HE ARG B 26 7.939 9.944 -3.523 1.00 0.00 H new ATOM 0 HH11 ARG B 26 7.019 6.856 -4.982 1.00 0.00 H new ATOM 0 HH12 ARG B 26 5.856 7.595 -6.088 1.00 0.00 H new ATOM 0 HH21 ARG B 26 6.392 10.865 -4.942 1.00 0.00 H new ATOM 0 HH22 ARG B 26 5.506 9.829 -6.066 1.00 0.00 H new ATOM 405 N TRP B 27 9.248 7.824 1.896 1.00 0.00 N ATOM 406 CA TRP B 27 8.484 8.503 2.936 1.00 0.00 C ATOM 407 C TRP B 27 8.082 7.489 4.008 1.00 0.00 C ATOM 408 O TRP B 27 8.898 6.590 4.297 1.00 0.00 O ATOM 409 CB TRP B 27 7.236 9.229 2.372 1.00 0.00 C ATOM 410 CG TRP B 27 6.664 8.675 1.083 1.00 0.00 C ATOM 411 CD1 TRP B 27 6.786 7.408 0.584 1.00 0.00 C ATOM 412 CD2 TRP B 27 5.853 9.390 0.141 1.00 0.00 C ATOM 413 NE1 TRP B 27 6.128 7.301 -0.614 1.00 0.00 N ATOM 414 CE2 TRP B 27 5.538 8.501 -0.904 1.00 0.00 C ATOM 415 CE3 TRP B 27 5.365 10.699 0.079 1.00 0.00 C ATOM 416 CZ2 TRP B 27 4.758 8.878 -1.994 1.00 0.00 C ATOM 417 CZ3 TRP B 27 4.591 11.071 -1.003 1.00 0.00 C ATOM 418 CH2 TRP B 27 4.294 10.164 -2.027 1.00 0.00 C ATOM 419 OXT TRP B 27 6.955 7.573 4.541 1.00 0.00 O ATOM 0 H TRP B 27 9.221 6.807 1.972 1.00 0.00 H new ATOM 0 HA TRP B 27 9.119 9.273 3.375 1.00 0.00 H new ATOM 0 HB2 TRP B 27 6.454 9.206 3.131 1.00 0.00 H new ATOM 0 HB3 TRP B 27 7.493 10.276 2.211 1.00 0.00 H new ATOM 0 HD1 TRP B 27 7.324 6.605 1.065 1.00 0.00 H new ATOM 0 HE1 TRP B 27 6.085 6.463 -1.194 1.00 0.00 H new ATOM 0 HE3 TRP B 27 5.589 11.407 0.863 1.00 0.00 H new ATOM 0 HZ2 TRP B 27 4.528 8.180 -2.785 1.00 0.00 H new ATOM 0 HZ3 TRP B 27 4.208 12.079 -1.060 1.00 0.00 H new ATOM 0 HH2 TRP B 27 3.686 10.486 -2.860 1.00 0.00 H new ATOM 431 N ASP A 1 -13.180 8.033 -1.885 1.00 0.00 N ATOM 432 CA ASP A 1 -11.883 8.589 -2.334 1.00 0.00 C ATOM 433 C ASP A 1 -11.143 7.554 -3.168 1.00 0.00 C ATOM 434 O ASP A 1 -11.765 6.724 -3.826 1.00 0.00 O ATOM 435 CB ASP A 1 -11.048 8.945 -1.100 1.00 0.00 C ATOM 436 CG ASP A 1 -10.680 7.716 -0.302 1.00 0.00 C ATOM 437 OD1 ASP A 1 -11.427 6.721 -0.380 1.00 0.00 O ATOM 438 OD2 ASP A 1 -9.650 7.740 0.390 1.00 0.00 O ATOM 0 H1 ASP A 1 -13.762 8.793 -1.479 1.00 0.00 H new ATOM 0 H2 ASP A 1 -13.677 7.613 -2.696 1.00 0.00 H new ATOM 0 H3 ASP A 1 -13.013 7.302 -1.164 1.00 0.00 H new ATOM 0 HA ASP A 1 -12.051 9.479 -2.940 1.00 0.00 H new ATOM 0 HB2 ASP A 1 -10.140 9.462 -1.411 1.00 0.00 H new ATOM 0 HB3 ASP A 1 -11.607 9.635 -0.468 1.00 0.00 H new ATOM 445 N VAL A 2 -9.824 7.598 -3.108 1.00 0.00 N ATOM 446 CA VAL A 2 -8.988 6.655 -3.828 1.00 0.00 C ATOM 447 C VAL A 2 -8.266 5.734 -2.845 1.00 0.00 C ATOM 448 O VAL A 2 -8.167 4.529 -3.066 1.00 0.00 O ATOM 449 CB VAL A 2 -7.943 7.379 -4.705 1.00 0.00 C ATOM 450 CG1 VAL A 2 -7.135 6.381 -5.522 1.00 0.00 C ATOM 451 CG2 VAL A 2 -8.615 8.398 -5.614 1.00 0.00 C ATOM 0 H VAL A 2 -9.305 8.285 -2.562 1.00 0.00 H new ATOM 0 HA VAL A 2 -9.639 6.069 -4.477 1.00 0.00 H new ATOM 0 HB VAL A 2 -7.258 7.910 -4.044 1.00 0.00 H new ATOM 0 HG11 VAL A 2 -6.406 6.915 -6.131 1.00 0.00 H new ATOM 0 HG12 VAL A 2 -6.615 5.697 -4.851 1.00 0.00 H new ATOM 0 HG13 VAL A 2 -7.804 5.815 -6.170 1.00 0.00 H new ATOM 0 HG21 VAL A 2 -7.860 8.896 -6.223 1.00 0.00 H new ATOM 0 HG22 VAL A 2 -9.329 7.891 -6.264 1.00 0.00 H new ATOM 0 HG23 VAL A 2 -9.138 9.138 -5.008 1.00 0.00 H new ATOM 461 N LEU A 3 -7.757 6.314 -1.759 1.00 0.00 N ATOM 462 CA LEU A 3 -7.029 5.545 -0.755 1.00 0.00 C ATOM 463 C LEU A 3 -7.934 4.605 0.021 1.00 0.00 C ATOM 464 O LEU A 3 -7.685 3.407 0.040 1.00 0.00 O ATOM 465 CB LEU A 3 -6.280 6.468 0.207 1.00 0.00 C ATOM 466 CG LEU A 3 -5.190 7.333 -0.432 1.00 0.00 C ATOM 467 CD1 LEU A 3 -4.416 8.078 0.639 1.00 0.00 C ATOM 468 CD2 LEU A 3 -4.248 6.481 -1.269 1.00 0.00 C ATOM 0 H LEU A 3 -7.836 7.310 -1.554 1.00 0.00 H new ATOM 0 HA LEU A 3 -6.306 4.934 -1.295 1.00 0.00 H new ATOM 0 HB2 LEU A 3 -7.003 7.123 0.693 1.00 0.00 H new ATOM 0 HB3 LEU A 3 -5.826 5.859 0.989 1.00 0.00 H new ATOM 0 HG LEU A 3 -5.669 8.059 -1.089 1.00 0.00 H new ATOM 0 HD11 LEU A 3 -3.644 8.689 0.171 1.00 0.00 H new ATOM 0 HD12 LEU A 3 -5.096 8.719 1.200 1.00 0.00 H new ATOM 0 HD13 LEU A 3 -3.951 7.362 1.316 1.00 0.00 H new ATOM 0 HD21 LEU A 3 -3.482 7.116 -1.714 1.00 0.00 H new ATOM 0 HD22 LEU A 3 -3.775 5.731 -0.635 1.00 0.00 H new ATOM 0 HD23 LEU A 3 -4.811 5.985 -2.059 1.00 0.00 H new ATOM 480 N ALA A 4 -8.982 5.127 0.651 1.00 0.00 N ATOM 481 CA ALA A 4 -9.902 4.279 1.405 1.00 0.00 C ATOM 482 C ALA A 4 -10.538 3.262 0.471 1.00 0.00 C ATOM 483 O ALA A 4 -10.807 2.122 0.858 1.00 0.00 O ATOM 484 CB ALA A 4 -10.960 5.106 2.120 1.00 0.00 C ATOM 0 H ALA A 4 -9.215 6.120 0.656 1.00 0.00 H new ATOM 0 HA ALA A 4 -9.339 3.749 2.174 1.00 0.00 H new ATOM 0 HB1 ALA A 4 -11.628 4.444 2.671 1.00 0.00 H new ATOM 0 HB2 ALA A 4 -10.477 5.794 2.814 1.00 0.00 H new ATOM 0 HB3 ALA A 4 -11.534 5.673 1.388 1.00 0.00 H new ATOM 490 N GLY A 5 -10.738 3.682 -0.777 1.00 0.00 N ATOM 491 CA GLY A 5 -11.299 2.803 -1.781 1.00 0.00 C ATOM 492 C GLY A 5 -10.430 1.579 -1.989 1.00 0.00 C ATOM 493 O GLY A 5 -10.932 0.454 -2.066 1.00 0.00 O ATOM 0 H GLY A 5 -10.519 4.621 -1.108 1.00 0.00 H new ATOM 0 HA2 GLY A 5 -12.300 2.494 -1.479 1.00 0.00 H new ATOM 0 HA3 GLY A 5 -11.403 3.342 -2.723 1.00 0.00 H new ATOM 497 N LEU A 6 -9.116 1.788 -2.053 1.00 0.00 N ATOM 498 CA LEU A 6 -8.192 0.677 -2.221 1.00 0.00 C ATOM 499 C LEU A 6 -7.962 -0.005 -0.882 1.00 0.00 C ATOM 500 O LEU A 6 -7.949 -1.221 -0.797 1.00 0.00 O ATOM 501 CB LEU A 6 -6.854 1.141 -2.801 1.00 0.00 C ATOM 502 CG LEU A 6 -6.934 1.862 -4.146 1.00 0.00 C ATOM 503 CD1 LEU A 6 -5.543 2.107 -4.703 1.00 0.00 C ATOM 504 CD2 LEU A 6 -7.775 1.070 -5.138 1.00 0.00 C ATOM 0 H LEU A 6 -8.675 2.706 -1.992 1.00 0.00 H new ATOM 0 HA LEU A 6 -8.637 -0.027 -2.924 1.00 0.00 H new ATOM 0 HB2 LEU A 6 -6.376 1.805 -2.081 1.00 0.00 H new ATOM 0 HB3 LEU A 6 -6.205 0.272 -2.912 1.00 0.00 H new ATOM 0 HG LEU A 6 -7.417 2.826 -3.986 1.00 0.00 H new ATOM 0 HD11 LEU A 6 -5.620 2.621 -5.661 1.00 0.00 H new ATOM 0 HD12 LEU A 6 -4.975 2.722 -4.005 1.00 0.00 H new ATOM 0 HD13 LEU A 6 -5.034 1.153 -4.843 1.00 0.00 H new ATOM 0 HD21 LEU A 6 -7.817 1.604 -6.087 1.00 0.00 H new ATOM 0 HD22 LEU A 6 -7.327 0.089 -5.293 1.00 0.00 H new ATOM 0 HD23 LEU A 6 -8.784 0.950 -4.745 1.00 0.00 H new ATOM 516 N SER A 7 -7.787 0.808 0.155 1.00 0.00 N ATOM 517 CA SER A 7 -7.546 0.332 1.515 1.00 0.00 C ATOM 518 C SER A 7 -8.561 -0.735 1.924 1.00 0.00 C ATOM 519 O SER A 7 -8.192 -1.789 2.452 1.00 0.00 O ATOM 520 CB SER A 7 -7.607 1.520 2.485 1.00 0.00 C ATOM 521 OG SER A 7 -7.225 1.148 3.799 1.00 0.00 O ATOM 0 H SER A 7 -7.808 1.825 0.076 1.00 0.00 H new ATOM 0 HA SER A 7 -6.557 -0.125 1.551 1.00 0.00 H new ATOM 0 HB2 SER A 7 -6.952 2.315 2.128 1.00 0.00 H new ATOM 0 HB3 SER A 7 -8.619 1.924 2.502 1.00 0.00 H new ATOM 0 HG SER A 7 -7.275 1.930 4.388 1.00 0.00 H new ATOM 527 N SER A 8 -9.836 -0.467 1.666 1.00 0.00 N ATOM 528 CA SER A 8 -10.889 -1.408 2.003 1.00 0.00 C ATOM 529 C SER A 8 -10.710 -2.713 1.230 1.00 0.00 C ATOM 530 O SER A 8 -10.783 -3.792 1.804 1.00 0.00 O ATOM 531 CB SER A 8 -12.260 -0.791 1.719 1.00 0.00 C ATOM 532 OG SER A 8 -12.322 -0.269 0.404 1.00 0.00 O ATOM 0 H SER A 8 -10.162 0.393 1.225 1.00 0.00 H new ATOM 0 HA SER A 8 -10.827 -1.635 3.067 1.00 0.00 H new ATOM 0 HB2 SER A 8 -13.036 -1.545 1.851 1.00 0.00 H new ATOM 0 HB3 SER A 8 -12.461 0.003 2.438 1.00 0.00 H new ATOM 0 HG SER A 8 -11.923 0.626 0.388 1.00 0.00 H new ATOM 538 N SER A 9 -10.457 -2.603 -0.069 1.00 0.00 N ATOM 539 CA SER A 9 -10.251 -3.768 -0.925 1.00 0.00 C ATOM 540 C SER A 9 -8.958 -4.496 -0.566 1.00 0.00 C ATOM 541 O SER A 9 -8.919 -5.722 -0.574 1.00 0.00 O ATOM 542 CB SER A 9 -10.249 -3.334 -2.389 1.00 0.00 C ATOM 543 OG SER A 9 -11.453 -2.649 -2.702 1.00 0.00 O ATOM 0 H SER A 9 -10.389 -1.710 -0.557 1.00 0.00 H new ATOM 0 HA SER A 9 -11.070 -4.469 -0.766 1.00 0.00 H new ATOM 0 HB2 SER A 9 -9.394 -2.687 -2.582 1.00 0.00 H new ATOM 0 HB3 SER A 9 -10.141 -4.206 -3.034 1.00 0.00 H new ATOM 0 HG SER A 9 -11.342 -1.692 -2.521 1.00 0.00 H new ATOM 549 N CYS A 10 -7.915 -3.743 -0.239 1.00 0.00 N ATOM 550 CA CYS A 10 -6.633 -4.328 0.134 1.00 0.00 C ATOM 551 C CYS A 10 -6.784 -5.167 1.400 1.00 0.00 C ATOM 552 O CYS A 10 -6.189 -6.231 1.525 1.00 0.00 O ATOM 553 CB CYS A 10 -5.572 -3.242 0.357 1.00 0.00 C ATOM 554 SG CYS A 10 -5.140 -2.268 -1.125 1.00 0.00 S ATOM 0 H CYS A 10 -7.932 -2.723 -0.225 1.00 0.00 H new ATOM 0 HA CYS A 10 -6.305 -4.966 -0.687 1.00 0.00 H new ATOM 0 HB2 CYS A 10 -5.928 -2.561 1.130 1.00 0.00 H new ATOM 0 HB3 CYS A 10 -4.667 -3.713 0.740 1.00 0.00 H new ATOM 559 N CYS A 11 -7.579 -4.681 2.341 1.00 0.00 N ATOM 560 CA CYS A 11 -7.798 -5.398 3.589 1.00 0.00 C ATOM 561 C CYS A 11 -8.806 -6.524 3.385 1.00 0.00 C ATOM 562 O CYS A 11 -8.619 -7.642 3.863 1.00 0.00 O ATOM 563 CB CYS A 11 -8.293 -4.439 4.672 1.00 0.00 C ATOM 564 SG CYS A 11 -8.401 -5.183 6.331 1.00 0.00 S ATOM 0 H CYS A 11 -8.082 -3.797 2.265 1.00 0.00 H new ATOM 0 HA CYS A 11 -6.851 -5.831 3.910 1.00 0.00 H new ATOM 0 HB2 CYS A 11 -7.624 -3.579 4.714 1.00 0.00 H new ATOM 0 HB3 CYS A 11 -9.277 -4.065 4.389 1.00 0.00 H new ATOM 569 N LYS A 12 -9.874 -6.206 2.670 1.00 0.00 N ATOM 570 CA LYS A 12 -10.947 -7.149 2.374 1.00 0.00 C ATOM 571 C LYS A 12 -10.445 -8.328 1.557 1.00 0.00 C ATOM 572 O LYS A 12 -10.724 -9.481 1.878 1.00 0.00 O ATOM 573 CB LYS A 12 -12.036 -6.412 1.595 1.00 0.00 C ATOM 574 CG LYS A 12 -13.194 -7.259 1.103 1.00 0.00 C ATOM 575 CD LYS A 12 -14.213 -6.388 0.380 1.00 0.00 C ATOM 576 CE LYS A 12 -13.543 -5.506 -0.670 1.00 0.00 C ATOM 577 NZ LYS A 12 -14.487 -4.535 -1.290 1.00 0.00 N ATOM 0 H LYS A 12 -10.024 -5.278 2.274 1.00 0.00 H new ATOM 0 HA LYS A 12 -11.340 -7.541 3.312 1.00 0.00 H new ATOM 0 HB2 LYS A 12 -12.435 -5.620 2.229 1.00 0.00 H new ATOM 0 HB3 LYS A 12 -11.574 -5.929 0.734 1.00 0.00 H new ATOM 0 HG2 LYS A 12 -12.827 -8.035 0.432 1.00 0.00 H new ATOM 0 HG3 LYS A 12 -13.668 -7.764 1.945 1.00 0.00 H new ATOM 0 HD2 LYS A 12 -14.962 -7.020 -0.097 1.00 0.00 H new ATOM 0 HD3 LYS A 12 -14.738 -5.763 1.102 1.00 0.00 H new ATOM 0 HE2 LYS A 12 -12.719 -4.962 -0.209 1.00 0.00 H new ATOM 0 HE3 LYS A 12 -13.113 -6.137 -1.448 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 -13.982 -3.961 -1.995 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 -15.261 -5.052 -1.754 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 -14.878 -3.913 -0.554 1.00 0.00 H new ATOM 591 N TRP A 13 -9.730 -8.026 0.489 1.00 0.00 N ATOM 592 CA TRP A 13 -9.217 -9.052 -0.392 1.00 0.00 C ATOM 593 C TRP A 13 -7.693 -9.026 -0.456 1.00 0.00 C ATOM 594 O TRP A 13 -7.029 -10.017 -0.159 1.00 0.00 O ATOM 595 CB TRP A 13 -9.795 -8.850 -1.796 1.00 0.00 C ATOM 596 CG TRP A 13 -11.285 -8.995 -1.860 1.00 0.00 C ATOM 597 CD1 TRP A 13 -12.053 -9.872 -1.150 1.00 0.00 C ATOM 598 CD2 TRP A 13 -12.185 -8.236 -2.671 1.00 0.00 C ATOM 599 NE1 TRP A 13 -13.378 -9.698 -1.466 1.00 0.00 N ATOM 600 CE2 TRP A 13 -13.484 -8.701 -2.399 1.00 0.00 C ATOM 601 CE3 TRP A 13 -12.019 -7.205 -3.602 1.00 0.00 C ATOM 602 CZ2 TRP A 13 -14.609 -8.171 -3.021 1.00 0.00 C ATOM 603 CZ3 TRP A 13 -13.137 -6.681 -4.221 1.00 0.00 C ATOM 604 CH2 TRP A 13 -14.419 -7.164 -3.926 1.00 0.00 C ATOM 0 H TRP A 13 -9.492 -7.074 0.212 1.00 0.00 H new ATOM 0 HA TRP A 13 -9.519 -10.022 0.003 1.00 0.00 H new ATOM 0 HB2 TRP A 13 -9.520 -7.858 -2.153 1.00 0.00 H new ATOM 0 HB3 TRP A 13 -9.339 -9.571 -2.474 1.00 0.00 H new ATOM 0 HD1 TRP A 13 -11.674 -10.596 -0.444 1.00 0.00 H new ATOM 0 HE1 TRP A 13 -14.156 -10.225 -1.070 1.00 0.00 H new ATOM 0 HE3 TRP A 13 -11.034 -6.826 -3.833 1.00 0.00 H new ATOM 0 HZ2 TRP A 13 -15.598 -8.542 -2.797 1.00 0.00 H new ATOM 0 HZ3 TRP A 13 -13.021 -5.887 -4.944 1.00 0.00 H new ATOM 0 HH2 TRP A 13 -15.274 -6.732 -4.424 1.00 0.00 H new ATOM 615 N GLY A 14 -7.157 -7.885 -0.855 1.00 0.00 N ATOM 616 CA GLY A 14 -5.727 -7.722 -0.977 1.00 0.00 C ATOM 617 C GLY A 14 -5.383 -6.862 -2.173 1.00 0.00 C ATOM 618 O GLY A 14 -6.263 -6.527 -2.964 1.00 0.00 O ATOM 0 H GLY A 14 -7.698 -7.056 -1.100 1.00 0.00 H new ATOM 0 HA2 GLY A 14 -5.330 -7.266 -0.070 1.00 0.00 H new ATOM 0 HA3 GLY A 14 -5.253 -8.698 -1.077 1.00 0.00 H new ATOM 622 N CYS A 15 -4.117 -6.499 -2.304 1.00 0.00 N ATOM 623 CA CYS A 15 -3.672 -5.665 -3.411 1.00 0.00 C ATOM 624 C CYS A 15 -2.262 -6.056 -3.838 1.00 0.00 C ATOM 625 O CYS A 15 -1.436 -6.455 -3.004 1.00 0.00 O ATOM 626 CB CYS A 15 -3.718 -4.183 -3.018 1.00 0.00 C ATOM 627 SG CYS A 15 -5.395 -3.551 -2.675 1.00 0.00 S ATOM 0 H CYS A 15 -3.377 -6.769 -1.656 1.00 0.00 H new ATOM 0 HA CYS A 15 -4.346 -5.821 -4.253 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -3.098 -4.034 -2.134 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -3.276 -3.592 -3.820 1.00 0.00 H new ATOM 632 N SER A 16 -1.997 -5.954 -5.134 1.00 0.00 N ATOM 633 CA SER A 16 -0.701 -6.303 -5.684 1.00 0.00 C ATOM 634 C SER A 16 0.197 -5.082 -5.748 1.00 0.00 C ATOM 635 O SER A 16 -0.265 -3.946 -5.626 1.00 0.00 O ATOM 636 CB SER A 16 -0.859 -6.920 -7.074 1.00 0.00 C ATOM 637 OG SER A 16 -1.920 -7.855 -7.090 1.00 0.00 O ATOM 0 H SER A 16 -2.672 -5.629 -5.826 1.00 0.00 H new ATOM 0 HA SER A 16 -0.237 -7.039 -5.028 1.00 0.00 H new ATOM 0 HB2 SER A 16 -1.049 -6.135 -7.806 1.00 0.00 H new ATOM 0 HB3 SER A 16 0.069 -7.411 -7.367 1.00 0.00 H new ATOM 0 HG SER A 16 -2.773 -7.380 -7.178 1.00 0.00 H new ATOM 643 N LYS A 17 1.485 -5.331 -5.932 1.00 0.00 N ATOM 644 CA LYS A 17 2.484 -4.274 -6.012 1.00 0.00 C ATOM 645 C LYS A 17 2.107 -3.253 -7.079 1.00 0.00 C ATOM 646 O LYS A 17 2.347 -2.064 -6.912 1.00 0.00 O ATOM 647 CB LYS A 17 3.853 -4.903 -6.317 1.00 0.00 C ATOM 648 CG LYS A 17 5.057 -4.104 -5.834 1.00 0.00 C ATOM 649 CD LYS A 17 5.408 -2.949 -6.756 1.00 0.00 C ATOM 650 CE LYS A 17 6.647 -2.210 -6.271 1.00 0.00 C ATOM 651 NZ LYS A 17 6.839 -0.913 -6.977 1.00 0.00 N ATOM 0 H LYS A 17 1.868 -6.271 -6.030 1.00 0.00 H new ATOM 0 HA LYS A 17 2.532 -3.748 -5.058 1.00 0.00 H new ATOM 0 HB2 LYS A 17 3.889 -5.893 -5.863 1.00 0.00 H new ATOM 0 HB3 LYS A 17 3.939 -5.043 -7.395 1.00 0.00 H new ATOM 0 HG2 LYS A 17 4.853 -3.716 -4.836 1.00 0.00 H new ATOM 0 HG3 LYS A 17 5.917 -4.768 -5.748 1.00 0.00 H new ATOM 0 HD2 LYS A 17 5.578 -3.325 -7.765 1.00 0.00 H new ATOM 0 HD3 LYS A 17 4.568 -2.257 -6.811 1.00 0.00 H new ATOM 0 HE2 LYS A 17 6.565 -2.030 -5.199 1.00 0.00 H new ATOM 0 HE3 LYS A 17 7.525 -2.838 -6.422 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 7.376 -0.263 -6.369 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 7.363 -1.073 -7.861 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 5.912 -0.496 -7.195 1.00 0.00 H new ATOM 665 N SER A 18 1.510 -3.727 -8.159 1.00 0.00 N ATOM 666 CA SER A 18 1.091 -2.865 -9.254 1.00 0.00 C ATOM 667 C SER A 18 0.025 -1.861 -8.809 1.00 0.00 C ATOM 668 O SER A 18 0.165 -0.648 -9.015 1.00 0.00 O ATOM 669 CB SER A 18 0.562 -3.742 -10.386 1.00 0.00 C ATOM 670 OG SER A 18 0.109 -4.987 -9.871 1.00 0.00 O ATOM 0 H SER A 18 1.302 -4.715 -8.303 1.00 0.00 H new ATOM 0 HA SER A 18 1.948 -2.285 -9.596 1.00 0.00 H new ATOM 0 HB2 SER A 18 -0.254 -3.233 -10.899 1.00 0.00 H new ATOM 0 HB3 SER A 18 1.347 -3.909 -11.124 1.00 0.00 H new ATOM 0 HG SER A 18 -0.867 -5.037 -9.946 1.00 0.00 H new ATOM 676 N GLU A 19 -1.032 -2.373 -8.189 1.00 0.00 N ATOM 677 CA GLU A 19 -2.127 -1.540 -7.712 1.00 0.00 C ATOM 678 C GLU A 19 -1.631 -0.532 -6.697 1.00 0.00 C ATOM 679 O GLU A 19 -2.015 0.634 -6.723 1.00 0.00 O ATOM 680 CB GLU A 19 -3.235 -2.396 -7.094 1.00 0.00 C ATOM 681 CG GLU A 19 -3.921 -3.309 -8.092 1.00 0.00 C ATOM 682 CD GLU A 19 -3.222 -4.641 -8.217 1.00 0.00 C ATOM 683 OE1 GLU A 19 -3.444 -5.505 -7.346 1.00 0.00 O ATOM 684 OE2 GLU A 19 -2.407 -4.804 -9.150 1.00 0.00 O ATOM 0 H GLU A 19 -1.153 -3.369 -8.004 1.00 0.00 H new ATOM 0 HA GLU A 19 -2.535 -1.005 -8.570 1.00 0.00 H new ATOM 0 HB2 GLU A 19 -2.812 -3.000 -6.292 1.00 0.00 H new ATOM 0 HB3 GLU A 19 -3.979 -1.741 -6.641 1.00 0.00 H new ATOM 0 HG2 GLU A 19 -4.954 -3.470 -7.785 1.00 0.00 H new ATOM 0 HG3 GLU A 19 -3.950 -2.823 -9.067 1.00 0.00 H new ATOM 691 N ILE A 20 -0.771 -0.988 -5.805 1.00 0.00 N ATOM 692 CA ILE A 20 -0.228 -0.118 -4.782 1.00 0.00 C ATOM 693 C ILE A 20 0.718 0.921 -5.388 1.00 0.00 C ATOM 694 O ILE A 20 0.710 2.084 -4.991 1.00 0.00 O ATOM 695 CB ILE A 20 0.500 -0.929 -3.703 1.00 0.00 C ATOM 696 CG1 ILE A 20 -0.392 -2.070 -3.207 1.00 0.00 C ATOM 697 CG2 ILE A 20 0.884 -0.029 -2.543 1.00 0.00 C ATOM 698 CD1 ILE A 20 0.230 -2.903 -2.109 1.00 0.00 C ATOM 0 H ILE A 20 -0.436 -1.951 -5.769 1.00 0.00 H new ATOM 0 HA ILE A 20 -1.064 0.406 -4.318 1.00 0.00 H new ATOM 0 HB ILE A 20 1.406 -1.353 -4.136 1.00 0.00 H new ATOM 0 HG12 ILE A 20 -1.331 -1.652 -2.844 1.00 0.00 H new ATOM 0 HG13 ILE A 20 -0.636 -2.719 -4.048 1.00 0.00 H new ATOM 0 HG21 ILE A 20 1.400 -0.615 -1.783 1.00 0.00 H new ATOM 0 HG22 ILE A 20 1.543 0.763 -2.900 1.00 0.00 H new ATOM 0 HG23 ILE A 20 -0.015 0.413 -2.112 1.00 0.00 H new ATOM 0 HD11 ILE A 20 -0.463 -3.690 -1.812 1.00 0.00 H new ATOM 0 HD12 ILE A 20 1.154 -3.352 -2.472 1.00 0.00 H new ATOM 0 HD13 ILE A 20 0.448 -2.268 -1.250 1.00 0.00 H new ATOM 710 N SER A 21 1.521 0.501 -6.365 1.00 0.00 N ATOM 711 CA SER A 21 2.455 1.412 -7.022 1.00 0.00 C ATOM 712 C SER A 21 1.718 2.483 -7.814 1.00 0.00 C ATOM 713 O SER A 21 2.292 3.513 -8.158 1.00 0.00 O ATOM 714 CB SER A 21 3.411 0.658 -7.945 1.00 0.00 C ATOM 715 OG SER A 21 4.205 -0.250 -7.209 1.00 0.00 O ATOM 0 H SER A 21 1.543 -0.456 -6.716 1.00 0.00 H new ATOM 0 HA SER A 21 3.035 1.894 -6.235 1.00 0.00 H new ATOM 0 HB2 SER A 21 2.843 0.120 -8.704 1.00 0.00 H new ATOM 0 HB3 SER A 21 4.052 1.366 -8.470 1.00 0.00 H new ATOM 0 HG SER A 21 3.625 -0.837 -6.680 1.00 0.00 H new ATOM 721 N SER A 22 0.445 2.240 -8.094 1.00 0.00 N ATOM 722 CA SER A 22 -0.364 3.198 -8.833 1.00 0.00 C ATOM 723 C SER A 22 -0.590 4.459 -7.998 1.00 0.00 C ATOM 724 O SER A 22 -1.086 5.469 -8.492 1.00 0.00 O ATOM 725 CB SER A 22 -1.700 2.570 -9.234 1.00 0.00 C ATOM 726 OG SER A 22 -1.496 1.394 -10.004 1.00 0.00 O ATOM 0 H SER A 22 -0.048 1.390 -7.821 1.00 0.00 H new ATOM 0 HA SER A 22 0.170 3.478 -9.741 1.00 0.00 H new ATOM 0 HB2 SER A 22 -2.276 2.329 -8.341 1.00 0.00 H new ATOM 0 HB3 SER A 22 -2.286 3.288 -9.807 1.00 0.00 H new ATOM 0 HG SER A 22 -0.988 0.742 -9.477 1.00 0.00 H new ATOM 732 N LEU A 23 -0.214 4.379 -6.730 1.00 0.00 N ATOM 733 CA LEU A 23 -0.354 5.495 -5.805 1.00 0.00 C ATOM 734 C LEU A 23 1.000 6.144 -5.523 1.00 0.00 C ATOM 735 O LEU A 23 1.191 6.783 -4.486 1.00 0.00 O ATOM 736 CB LEU A 23 -0.956 4.997 -4.498 1.00 0.00 C ATOM 737 CG LEU A 23 -2.369 4.425 -4.600 1.00 0.00 C ATOM 738 CD1 LEU A 23 -2.796 3.839 -3.266 1.00 0.00 C ATOM 739 CD2 LEU A 23 -3.350 5.498 -5.052 1.00 0.00 C ATOM 0 H LEU A 23 0.195 3.542 -6.314 1.00 0.00 H new ATOM 0 HA LEU A 23 -1.008 6.240 -6.259 1.00 0.00 H new ATOM 0 HB2 LEU A 23 -0.301 4.229 -4.086 1.00 0.00 H new ATOM 0 HB3 LEU A 23 -0.967 5.822 -3.786 1.00 0.00 H new ATOM 0 HG LEU A 23 -2.368 3.629 -5.345 1.00 0.00 H new ATOM 0 HD11 LEU A 23 -3.805 3.435 -3.352 1.00 0.00 H new ATOM 0 HD12 LEU A 23 -2.109 3.042 -2.982 1.00 0.00 H new ATOM 0 HD13 LEU A 23 -2.782 4.619 -2.505 1.00 0.00 H new ATOM 0 HD21 LEU A 23 -4.351 5.071 -5.119 1.00 0.00 H new ATOM 0 HD22 LEU A 23 -3.352 6.316 -4.332 1.00 0.00 H new ATOM 0 HD23 LEU A 23 -3.051 5.876 -6.030 1.00 0.00 H new ATOM 751 N CYS A 24 1.935 5.966 -6.439 1.00 0.00 N ATOM 752 CA CYS A 24 3.272 6.525 -6.285 1.00 0.00 C ATOM 753 C CYS A 24 3.443 7.805 -7.092 1.00 0.00 C ATOM 754 O CYS A 24 2.557 8.116 -7.907 1.00 0.00 O ATOM 755 CB CYS A 24 4.325 5.501 -6.705 1.00 0.00 C ATOM 756 SG CYS A 24 4.354 4.013 -5.658 1.00 0.00 S ATOM 757 OXT CYS A 24 4.482 8.486 -6.904 1.00 0.00 O ATOM 0 H CYS A 24 1.795 5.438 -7.300 1.00 0.00 H new ATOM 0 HA CYS A 24 3.406 6.772 -5.232 1.00 0.00 H new ATOM 0 HB2 CYS A 24 4.140 5.205 -7.738 1.00 0.00 H new ATOM 0 HB3 CYS A 24 5.308 5.972 -6.680 1.00 0.00 H new