USER MOD reduce.3.24.130724 H: found=0, std=0, add=206, rem=0, adj=13 USER MOD reduce.3.24.130724 removed 203 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 11 SER OG : rot 180:sc= 0 USER MOD Set 1.2: A 18 SER OG : rot 33:sc= 1.24 USER MOD Set 2.1: A 12 CYS SG : rot -143:sc= -0.579 USER MOD Set 2.2: A 15 CYS SG : rot 180:sc= -2.4 USER MOD Set 2.3: A 28 HIS : +bothHN:sc= -3.32! C(o=-11!,f=-15!) USER MOD Set 2.4: A 32 ASN :FLIP amide:sc= -3.7! C(o=-14!,f=-11!) USER MOD Set 2.5: A 33 HIS : no HE2:sc= -1.3 K(o=-11,f=-12) USER MOD Single : A 10 TYR OH : rot 180:sc= 0 USER MOD Single : A 17 LYS NZ :NH3+ -177:sc= 0 (180deg=-0.00758) USER MOD Single : A 20 SER OG : rot 180:sc= 0 USER MOD Single : A 26 LYS NZ :NH3+ 156:sc= -0.085 (180deg=-0.432) USER MOD Single : A 27 SER OG : rot 180:sc= 0 USER MOD Single : A 30 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 31 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 101 N TYR A 10 -2.333 -7.840 -3.376 1.00 0.00 N ATOM 102 CA TYR A 10 -1.445 -6.687 -3.284 1.00 0.00 C ATOM 103 C TYR A 10 -0.236 -7.000 -2.408 1.00 0.00 C ATOM 104 O TYR A 10 -0.365 -7.200 -1.200 1.00 0.00 O ATOM 105 CB TYR A 10 -2.198 -5.481 -2.722 1.00 0.00 C ATOM 106 CG TYR A 10 -3.588 -5.314 -3.295 1.00 0.00 C ATOM 107 CD1 TYR A 10 -3.774 -4.881 -4.602 1.00 0.00 C ATOM 108 CD2 TYR A 10 -4.714 -5.589 -2.529 1.00 0.00 C ATOM 109 CE1 TYR A 10 -5.041 -4.726 -5.129 1.00 0.00 C ATOM 110 CE2 TYR A 10 -5.985 -5.438 -3.048 1.00 0.00 C ATOM 111 CZ TYR A 10 -6.144 -5.006 -4.349 1.00 0.00 C ATOM 112 OH TYR A 10 -7.408 -4.854 -4.871 1.00 0.00 O ATOM 0 HA TYR A 10 -1.092 -6.451 -4.288 1.00 0.00 H new ATOM 0 HB2 TYR A 10 -2.270 -5.581 -1.639 1.00 0.00 H new ATOM 0 HB3 TYR A 10 -1.621 -4.578 -2.921 1.00 0.00 H new ATOM 0 HD1 TYR A 10 -2.913 -4.662 -5.216 1.00 0.00 H new ATOM 0 HD2 TYR A 10 -4.593 -5.927 -1.510 1.00 0.00 H new ATOM 0 HE1 TYR A 10 -5.168 -4.387 -6.147 1.00 0.00 H new ATOM 0 HE2 TYR A 10 -6.850 -5.657 -2.439 1.00 0.00 H new ATOM 0 HH TYR A 10 -8.073 -5.094 -4.192 1.00 0.00 H new ATOM 122 N SER A 11 0.940 -7.038 -3.026 1.00 0.00 N ATOM 123 CA SER A 11 2.174 -7.329 -2.305 1.00 0.00 C ATOM 124 C SER A 11 3.162 -6.174 -2.431 1.00 0.00 C ATOM 125 O SER A 11 3.190 -5.472 -3.443 1.00 0.00 O ATOM 126 CB SER A 11 2.808 -8.617 -2.834 1.00 0.00 C ATOM 127 OG SER A 11 2.060 -9.754 -2.437 1.00 0.00 O ATOM 0 H SER A 11 1.064 -6.871 -4.024 1.00 0.00 H new ATOM 0 HA SER A 11 1.927 -7.460 -1.251 1.00 0.00 H new ATOM 0 HB2 SER A 11 2.866 -8.577 -3.922 1.00 0.00 H new ATOM 0 HB3 SER A 11 3.829 -8.702 -2.463 1.00 0.00 H new ATOM 0 HG SER A 11 2.485 -10.564 -2.789 1.00 0.00 H new ATOM 133 N CYS A 12 3.973 -5.982 -1.397 1.00 0.00 N ATOM 134 CA CYS A 12 4.964 -4.912 -1.389 1.00 0.00 C ATOM 135 C CYS A 12 6.318 -5.421 -1.875 1.00 0.00 C ATOM 136 O CYS A 12 6.986 -6.214 -1.210 1.00 0.00 O ATOM 137 CB CYS A 12 5.102 -4.326 0.018 1.00 0.00 C ATOM 138 SG CYS A 12 5.829 -2.656 0.059 1.00 0.00 S ATOM 0 H CYS A 12 3.964 -6.554 -0.552 1.00 0.00 H new ATOM 0 HA CYS A 12 4.624 -4.131 -2.069 1.00 0.00 H new ATOM 0 HB2 CYS A 12 4.118 -4.294 0.485 1.00 0.00 H new ATOM 0 HB3 CYS A 12 5.718 -4.994 0.620 1.00 0.00 H new ATOM 0 HG CYS A 12 6.595 -2.542 1.103 1.00 0.00 H new ATOM 143 N PRO A 13 6.734 -4.955 -3.061 1.00 0.00 N ATOM 144 CA PRO A 13 8.012 -5.349 -3.663 1.00 0.00 C ATOM 145 C PRO A 13 9.208 -4.777 -2.908 1.00 0.00 C ATOM 146 O PRO A 13 10.356 -4.972 -3.307 1.00 0.00 O ATOM 147 CB PRO A 13 7.937 -4.758 -5.073 1.00 0.00 C ATOM 148 CG PRO A 13 6.995 -3.611 -4.954 1.00 0.00 C ATOM 149 CD PRO A 13 5.990 -4.007 -3.908 1.00 0.00 C ATOM 0 HA PRO A 13 8.155 -6.429 -3.646 1.00 0.00 H new ATOM 0 HB2 PRO A 13 8.918 -4.430 -5.417 1.00 0.00 H new ATOM 0 HB3 PRO A 13 7.576 -5.494 -5.792 1.00 0.00 H new ATOM 0 HG2 PRO A 13 7.522 -2.702 -4.664 1.00 0.00 H new ATOM 0 HG3 PRO A 13 6.507 -3.407 -5.907 1.00 0.00 H new ATOM 0 HD2 PRO A 13 5.643 -3.145 -3.338 1.00 0.00 H new ATOM 0 HD3 PRO A 13 5.109 -4.471 -4.352 1.00 0.00 H new ATOM 157 N VAL A 14 8.931 -4.071 -1.817 1.00 0.00 N ATOM 158 CA VAL A 14 9.984 -3.472 -1.006 1.00 0.00 C ATOM 159 C VAL A 14 10.295 -4.333 0.214 1.00 0.00 C ATOM 160 O VAL A 14 11.448 -4.690 0.458 1.00 0.00 O ATOM 161 CB VAL A 14 9.596 -2.057 -0.537 1.00 0.00 C ATOM 162 CG1 VAL A 14 10.724 -1.434 0.271 1.00 0.00 C ATOM 163 CG2 VAL A 14 9.235 -1.182 -1.728 1.00 0.00 C ATOM 0 H VAL A 14 7.986 -3.900 -1.474 1.00 0.00 H new ATOM 0 HA VAL A 14 10.871 -3.407 -1.637 1.00 0.00 H new ATOM 0 HB VAL A 14 8.720 -2.134 0.107 1.00 0.00 H new ATOM 0 HG11 VAL A 14 10.432 -0.435 0.594 1.00 0.00 H new ATOM 0 HG12 VAL A 14 10.930 -2.052 1.145 1.00 0.00 H new ATOM 0 HG13 VAL A 14 11.620 -1.368 -0.346 1.00 0.00 H new ATOM 0 HG21 VAL A 14 8.963 -0.186 -1.379 1.00 0.00 H new ATOM 0 HG22 VAL A 14 10.091 -1.110 -2.399 1.00 0.00 H new ATOM 0 HG23 VAL A 14 8.392 -1.622 -2.261 1.00 0.00 H new ATOM 173 N CYS A 15 9.259 -4.663 0.977 1.00 0.00 N ATOM 174 CA CYS A 15 9.419 -5.482 2.173 1.00 0.00 C ATOM 175 C CYS A 15 8.609 -6.770 2.062 1.00 0.00 C ATOM 176 O CYS A 15 8.119 -7.294 3.062 1.00 0.00 O ATOM 177 CB CYS A 15 8.987 -4.699 3.414 1.00 0.00 C ATOM 178 SG CYS A 15 7.229 -4.221 3.416 1.00 0.00 S ATOM 0 H CYS A 15 8.299 -4.376 0.788 1.00 0.00 H new ATOM 0 HA CYS A 15 10.473 -5.744 2.266 1.00 0.00 H new ATOM 0 HB2 CYS A 15 9.190 -5.301 4.300 1.00 0.00 H new ATOM 0 HB3 CYS A 15 9.597 -3.799 3.494 1.00 0.00 H new ATOM 0 HG CYS A 15 6.959 -3.565 4.505 1.00 0.00 H new ATOM 183 N GLU A 16 8.475 -7.275 0.840 1.00 0.00 N ATOM 184 CA GLU A 16 7.724 -8.502 0.599 1.00 0.00 C ATOM 185 C GLU A 16 6.540 -8.612 1.555 1.00 0.00 C ATOM 186 O GLU A 16 6.229 -9.693 2.055 1.00 0.00 O ATOM 187 CB GLU A 16 8.634 -9.722 0.755 1.00 0.00 C ATOM 188 CG GLU A 16 7.975 -11.029 0.349 1.00 0.00 C ATOM 189 CD GLU A 16 8.982 -12.119 0.039 1.00 0.00 C ATOM 190 OE1 GLU A 16 9.983 -11.824 -0.647 1.00 0.00 O ATOM 191 OE2 GLU A 16 8.770 -13.267 0.482 1.00 0.00 O ATOM 0 H GLU A 16 8.876 -6.854 0.002 1.00 0.00 H new ATOM 0 HA GLU A 16 7.343 -8.470 -0.422 1.00 0.00 H new ATOM 0 HB2 GLU A 16 9.531 -9.575 0.153 1.00 0.00 H new ATOM 0 HB3 GLU A 16 8.955 -9.794 1.794 1.00 0.00 H new ATOM 0 HG2 GLU A 16 7.318 -11.364 1.151 1.00 0.00 H new ATOM 0 HG3 GLU A 16 7.348 -10.859 -0.527 1.00 0.00 H new ATOM 198 N LYS A 17 5.883 -7.484 1.806 1.00 0.00 N ATOM 199 CA LYS A 17 4.733 -7.451 2.701 1.00 0.00 C ATOM 200 C LYS A 17 3.435 -7.303 1.914 1.00 0.00 C ATOM 201 O LYS A 17 3.305 -6.412 1.075 1.00 0.00 O ATOM 202 CB LYS A 17 4.870 -6.299 3.699 1.00 0.00 C ATOM 203 CG LYS A 17 3.834 -6.330 4.809 1.00 0.00 C ATOM 204 CD LYS A 17 4.123 -5.280 5.870 1.00 0.00 C ATOM 205 CE LYS A 17 5.298 -5.683 6.747 1.00 0.00 C ATOM 206 NZ LYS A 17 4.916 -6.721 7.745 1.00 0.00 N ATOM 0 H LYS A 17 6.128 -6.580 1.402 1.00 0.00 H new ATOM 0 HA LYS A 17 4.702 -8.394 3.246 1.00 0.00 H new ATOM 0 HB2 LYS A 17 5.866 -6.329 4.142 1.00 0.00 H new ATOM 0 HB3 LYS A 17 4.788 -5.353 3.163 1.00 0.00 H new ATOM 0 HG2 LYS A 17 2.843 -6.160 4.388 1.00 0.00 H new ATOM 0 HG3 LYS A 17 3.820 -7.319 5.268 1.00 0.00 H new ATOM 0 HD2 LYS A 17 4.337 -4.325 5.390 1.00 0.00 H new ATOM 0 HD3 LYS A 17 3.238 -5.134 6.490 1.00 0.00 H new ATOM 0 HE2 LYS A 17 6.106 -6.062 6.120 1.00 0.00 H new ATOM 0 HE3 LYS A 17 5.682 -4.805 7.266 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 5.731 -6.932 8.356 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 4.128 -6.370 8.327 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 4.622 -7.587 7.250 1.00 0.00 H new ATOM 220 N SER A 18 2.477 -8.182 2.191 1.00 0.00 N ATOM 221 CA SER A 18 1.189 -8.151 1.507 1.00 0.00 C ATOM 222 C SER A 18 0.109 -7.561 2.408 1.00 0.00 C ATOM 223 O SER A 18 0.324 -7.359 3.604 1.00 0.00 O ATOM 224 CB SER A 18 0.788 -9.559 1.065 1.00 0.00 C ATOM 225 OG SER A 18 -0.275 -9.517 0.129 1.00 0.00 O ATOM 0 H SER A 18 2.568 -8.925 2.884 1.00 0.00 H new ATOM 0 HA SER A 18 1.289 -7.517 0.626 1.00 0.00 H new ATOM 0 HB2 SER A 18 1.647 -10.063 0.622 1.00 0.00 H new ATOM 0 HB3 SER A 18 0.488 -10.145 1.934 1.00 0.00 H new ATOM 0 HG SER A 18 -0.196 -8.709 -0.420 1.00 0.00 H new ATOM 231 N PHE A 19 -1.054 -7.286 1.826 1.00 0.00 N ATOM 232 CA PHE A 19 -2.168 -6.719 2.576 1.00 0.00 C ATOM 233 C PHE A 19 -3.501 -7.240 2.046 1.00 0.00 C ATOM 234 O PHE A 19 -3.570 -7.800 0.952 1.00 0.00 O ATOM 235 CB PHE A 19 -2.138 -5.191 2.497 1.00 0.00 C ATOM 236 CG PHE A 19 -1.015 -4.573 3.280 1.00 0.00 C ATOM 237 CD1 PHE A 19 0.297 -4.699 2.852 1.00 0.00 C ATOM 238 CD2 PHE A 19 -1.271 -3.865 4.443 1.00 0.00 C ATOM 239 CE1 PHE A 19 1.332 -4.132 3.571 1.00 0.00 C ATOM 240 CE2 PHE A 19 -0.240 -3.295 5.166 1.00 0.00 C ATOM 241 CZ PHE A 19 1.064 -3.428 4.729 1.00 0.00 C ATOM 0 H PHE A 19 -1.249 -7.447 0.838 1.00 0.00 H new ATOM 0 HA PHE A 19 -2.066 -7.025 3.617 1.00 0.00 H new ATOM 0 HB2 PHE A 19 -2.051 -4.891 1.453 1.00 0.00 H new ATOM 0 HB3 PHE A 19 -3.086 -4.797 2.864 1.00 0.00 H new ATOM 0 HD1 PHE A 19 0.513 -5.246 1.946 1.00 0.00 H new ATOM 0 HD2 PHE A 19 -2.288 -3.757 4.789 1.00 0.00 H new ATOM 0 HE1 PHE A 19 2.350 -4.239 3.228 1.00 0.00 H new ATOM 0 HE2 PHE A 19 -0.453 -2.746 6.071 1.00 0.00 H new ATOM 0 HZ PHE A 19 1.872 -2.983 5.291 1.00 0.00 H new ATOM 251 N SER A 20 -4.557 -7.051 2.831 1.00 0.00 N ATOM 252 CA SER A 20 -5.888 -7.506 2.444 1.00 0.00 C ATOM 253 C SER A 20 -6.544 -6.514 1.489 1.00 0.00 C ATOM 254 O SER A 20 -7.096 -6.900 0.459 1.00 0.00 O ATOM 255 CB SER A 20 -6.765 -7.695 3.683 1.00 0.00 C ATOM 256 OG SER A 20 -8.075 -8.099 3.323 1.00 0.00 O ATOM 0 H SER A 20 -4.517 -6.586 3.738 1.00 0.00 H new ATOM 0 HA SER A 20 -5.784 -8.463 1.932 1.00 0.00 H new ATOM 0 HB2 SER A 20 -6.318 -8.442 4.339 1.00 0.00 H new ATOM 0 HB3 SER A 20 -6.810 -6.763 4.246 1.00 0.00 H new ATOM 0 HG SER A 20 -8.616 -8.215 4.132 1.00 0.00 H new ATOM 262 N GLU A 21 -6.480 -5.233 1.839 1.00 0.00 N ATOM 263 CA GLU A 21 -7.069 -4.185 1.013 1.00 0.00 C ATOM 264 C GLU A 21 -6.001 -3.488 0.176 1.00 0.00 C ATOM 265 O GLU A 21 -4.806 -3.607 0.449 1.00 0.00 O ATOM 266 CB GLU A 21 -7.794 -3.162 1.889 1.00 0.00 C ATOM 267 CG GLU A 21 -8.965 -3.744 2.663 1.00 0.00 C ATOM 268 CD GLU A 21 -10.194 -3.944 1.797 1.00 0.00 C ATOM 269 OE1 GLU A 21 -10.170 -4.844 0.932 1.00 0.00 O ATOM 270 OE2 GLU A 21 -11.180 -3.200 1.984 1.00 0.00 O ATOM 0 H GLU A 21 -6.027 -4.896 2.688 1.00 0.00 H new ATOM 0 HA GLU A 21 -7.788 -4.650 0.339 1.00 0.00 H new ATOM 0 HB2 GLU A 21 -7.083 -2.730 2.593 1.00 0.00 H new ATOM 0 HB3 GLU A 21 -8.154 -2.348 1.260 1.00 0.00 H new ATOM 0 HG2 GLU A 21 -8.671 -4.700 3.096 1.00 0.00 H new ATOM 0 HG3 GLU A 21 -9.213 -3.081 3.492 1.00 0.00 H new ATOM 277 N ASP A 22 -6.440 -2.760 -0.845 1.00 0.00 N ATOM 278 CA ASP A 22 -5.523 -2.043 -1.723 1.00 0.00 C ATOM 279 C ASP A 22 -4.964 -0.804 -1.030 1.00 0.00 C ATOM 280 O ASP A 22 -3.773 -0.736 -0.725 1.00 0.00 O ATOM 281 CB ASP A 22 -6.231 -1.642 -3.018 1.00 0.00 C ATOM 282 CG ASP A 22 -7.671 -1.227 -2.786 1.00 0.00 C ATOM 283 OD1 ASP A 22 -7.907 -0.031 -2.517 1.00 0.00 O ATOM 284 OD2 ASP A 22 -8.561 -2.098 -2.872 1.00 0.00 O ATOM 0 H ASP A 22 -7.425 -2.651 -1.085 1.00 0.00 H new ATOM 0 HA ASP A 22 -4.694 -2.709 -1.963 1.00 0.00 H new ATOM 0 HB2 ASP A 22 -5.690 -0.819 -3.485 1.00 0.00 H new ATOM 0 HB3 ASP A 22 -6.205 -2.478 -3.717 1.00 0.00 H new ATOM 289 N ARG A 23 -5.831 0.173 -0.785 1.00 0.00 N ATOM 290 CA ARG A 23 -5.424 1.410 -0.130 1.00 0.00 C ATOM 291 C ARG A 23 -4.372 1.137 0.941 1.00 0.00 C ATOM 292 O ARG A 23 -3.481 1.955 1.174 1.00 0.00 O ATOM 293 CB ARG A 23 -6.635 2.104 0.495 1.00 0.00 C ATOM 294 CG ARG A 23 -7.272 1.315 1.628 1.00 0.00 C ATOM 295 CD ARG A 23 -8.575 1.950 2.085 1.00 0.00 C ATOM 296 NE ARG A 23 -8.357 3.237 2.740 1.00 0.00 N ATOM 297 CZ ARG A 23 -9.207 3.772 3.610 1.00 0.00 C ATOM 298 NH1 ARG A 23 -10.326 3.134 3.927 1.00 0.00 N ATOM 299 NH2 ARG A 23 -8.939 4.947 4.165 1.00 0.00 N ATOM 0 H ARG A 23 -6.820 0.132 -1.030 1.00 0.00 H new ATOM 0 HA ARG A 23 -4.988 2.065 -0.885 1.00 0.00 H new ATOM 0 HB2 ARG A 23 -6.330 3.081 0.871 1.00 0.00 H new ATOM 0 HB3 ARG A 23 -7.382 2.280 -0.279 1.00 0.00 H new ATOM 0 HG2 ARG A 23 -7.460 0.293 1.300 1.00 0.00 H new ATOM 0 HG3 ARG A 23 -6.579 1.258 2.468 1.00 0.00 H new ATOM 0 HD2 ARG A 23 -9.232 2.087 1.226 1.00 0.00 H new ATOM 0 HD3 ARG A 23 -9.085 1.275 2.772 1.00 0.00 H new ATOM 0 HE ARG A 23 -7.506 3.753 2.518 1.00 0.00 H new ATOM 0 HH11 ARG A 23 -10.536 2.230 3.503 1.00 0.00 H new ATOM 0 HH12 ARG A 23 -10.977 3.547 4.595 1.00 0.00 H new ATOM 0 HH21 ARG A 23 -8.080 5.441 3.924 1.00 0.00 H new ATOM 0 HH22 ARG A 23 -9.592 5.357 4.833 1.00 0.00 H new ATOM 313 N LEU A 24 -4.481 -0.018 1.590 1.00 0.00 N ATOM 314 CA LEU A 24 -3.540 -0.399 2.637 1.00 0.00 C ATOM 315 C LEU A 24 -2.103 -0.338 2.126 1.00 0.00 C ATOM 316 O LEU A 24 -1.285 0.427 2.637 1.00 0.00 O ATOM 317 CB LEU A 24 -3.854 -1.807 3.144 1.00 0.00 C ATOM 318 CG LEU A 24 -4.963 -1.912 4.192 1.00 0.00 C ATOM 319 CD1 LEU A 24 -5.235 -3.367 4.538 1.00 0.00 C ATOM 320 CD2 LEU A 24 -4.592 -1.125 5.441 1.00 0.00 C ATOM 0 H LEU A 24 -5.212 -0.706 1.409 1.00 0.00 H new ATOM 0 HA LEU A 24 -3.644 0.308 3.460 1.00 0.00 H new ATOM 0 HB2 LEU A 24 -4.129 -2.426 2.290 1.00 0.00 H new ATOM 0 HB3 LEU A 24 -2.943 -2.231 3.565 1.00 0.00 H new ATOM 0 HG LEU A 24 -5.874 -1.484 3.774 1.00 0.00 H new ATOM 0 HD11 LEU A 24 -6.027 -3.421 5.285 1.00 0.00 H new ATOM 0 HD12 LEU A 24 -5.545 -3.903 3.641 1.00 0.00 H new ATOM 0 HD13 LEU A 24 -4.328 -3.822 4.937 1.00 0.00 H new ATOM 0 HD21 LEU A 24 -5.392 -1.211 6.176 1.00 0.00 H new ATOM 0 HD22 LEU A 24 -3.669 -1.524 5.861 1.00 0.00 H new ATOM 0 HD23 LEU A 24 -4.449 -0.076 5.181 1.00 0.00 H new ATOM 332 N ILE A 25 -1.806 -1.148 1.116 1.00 0.00 N ATOM 333 CA ILE A 25 -0.470 -1.184 0.534 1.00 0.00 C ATOM 334 C ILE A 25 -0.057 0.191 0.019 1.00 0.00 C ATOM 335 O ILE A 25 1.131 0.494 -0.093 1.00 0.00 O ATOM 336 CB ILE A 25 -0.385 -2.199 -0.621 1.00 0.00 C ATOM 337 CG1 ILE A 25 1.073 -2.418 -1.031 1.00 0.00 C ATOM 338 CG2 ILE A 25 -1.209 -1.721 -1.807 1.00 0.00 C ATOM 339 CD1 ILE A 25 1.755 -3.530 -0.266 1.00 0.00 C ATOM 0 H ILE A 25 -2.472 -1.788 0.684 1.00 0.00 H new ATOM 0 HA ILE A 25 0.211 -1.492 1.328 1.00 0.00 H new ATOM 0 HB ILE A 25 -0.793 -3.151 -0.280 1.00 0.00 H new ATOM 0 HG12 ILE A 25 1.112 -2.644 -2.097 1.00 0.00 H new ATOM 0 HG13 ILE A 25 1.627 -1.492 -0.881 1.00 0.00 H new ATOM 0 HG21 ILE A 25 -1.139 -2.449 -2.615 1.00 0.00 H new ATOM 0 HG22 ILE A 25 -2.251 -1.612 -1.506 1.00 0.00 H new ATOM 0 HG23 ILE A 25 -0.828 -0.759 -2.151 1.00 0.00 H new ATOM 0 HD11 ILE A 25 2.785 -3.629 -0.609 1.00 0.00 H new ATOM 0 HD12 ILE A 25 1.748 -3.297 0.799 1.00 0.00 H new ATOM 0 HD13 ILE A 25 1.225 -4.467 -0.436 1.00 0.00 H new ATOM 351 N LYS A 26 -1.047 1.021 -0.292 1.00 0.00 N ATOM 352 CA LYS A 26 -0.789 2.366 -0.793 1.00 0.00 C ATOM 353 C LYS A 26 -0.309 3.281 0.328 1.00 0.00 C ATOM 354 O LYS A 26 0.633 4.054 0.152 1.00 0.00 O ATOM 355 CB LYS A 26 -2.053 2.945 -1.433 1.00 0.00 C ATOM 356 CG LYS A 26 -2.241 2.539 -2.884 1.00 0.00 C ATOM 357 CD LYS A 26 -3.385 3.300 -3.533 1.00 0.00 C ATOM 358 CE LYS A 26 -2.916 4.624 -4.114 1.00 0.00 C ATOM 359 NZ LYS A 26 -2.007 4.429 -5.278 1.00 0.00 N ATOM 0 H LYS A 26 -2.036 0.786 -0.206 1.00 0.00 H new ATOM 0 HA LYS A 26 -0.004 2.302 -1.547 1.00 0.00 H new ATOM 0 HB2 LYS A 26 -2.921 2.622 -0.859 1.00 0.00 H new ATOM 0 HB3 LYS A 26 -2.016 4.033 -1.371 1.00 0.00 H new ATOM 0 HG2 LYS A 26 -1.320 2.724 -3.437 1.00 0.00 H new ATOM 0 HG3 LYS A 26 -2.437 1.468 -2.941 1.00 0.00 H new ATOM 0 HD2 LYS A 26 -3.827 2.691 -4.322 1.00 0.00 H new ATOM 0 HD3 LYS A 26 -4.167 3.482 -2.796 1.00 0.00 H new ATOM 0 HE2 LYS A 26 -3.781 5.211 -4.423 1.00 0.00 H new ATOM 0 HE3 LYS A 26 -2.401 5.197 -3.343 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 -2.031 5.275 -5.883 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 -1.036 4.274 -4.938 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 -2.318 3.602 -5.827 1.00 0.00 H new ATOM 373 N SER A 27 -0.961 3.188 1.483 1.00 0.00 N ATOM 374 CA SER A 27 -0.602 4.010 2.632 1.00 0.00 C ATOM 375 C SER A 27 0.644 3.463 3.323 1.00 0.00 C ATOM 376 O SER A 27 1.483 4.223 3.807 1.00 0.00 O ATOM 377 CB SER A 27 -1.764 4.071 3.626 1.00 0.00 C ATOM 378 OG SER A 27 -2.642 5.140 3.319 1.00 0.00 O ATOM 0 H SER A 27 -1.741 2.551 1.647 1.00 0.00 H new ATOM 0 HA SER A 27 -0.386 5.017 2.274 1.00 0.00 H new ATOM 0 HB2 SER A 27 -2.312 3.129 3.607 1.00 0.00 H new ATOM 0 HB3 SER A 27 -1.376 4.194 4.637 1.00 0.00 H new ATOM 0 HG SER A 27 -3.377 5.156 3.967 1.00 0.00 H new ATOM 384 N HIS A 28 0.756 2.139 3.365 1.00 0.00 N ATOM 385 CA HIS A 28 1.900 1.489 3.995 1.00 0.00 C ATOM 386 C HIS A 28 3.209 1.988 3.392 1.00 0.00 C ATOM 387 O HIS A 28 4.094 2.457 4.109 1.00 0.00 O ATOM 388 CB HIS A 28 1.799 -0.029 3.840 1.00 0.00 C ATOM 389 CG HIS A 28 3.127 -0.722 3.855 1.00 0.00 C ATOM 390 ND1 HIS A 28 3.823 -0.990 5.014 1.00 0.00 N ATOM 391 CD2 HIS A 28 3.886 -1.203 2.842 1.00 0.00 C ATOM 392 CE1 HIS A 28 4.953 -1.605 4.714 1.00 0.00 C ATOM 393 NE2 HIS A 28 5.015 -1.747 3.403 1.00 0.00 N ATOM 0 H HIS A 28 0.069 1.496 2.971 1.00 0.00 H new ATOM 0 HA HIS A 28 1.891 1.740 5.056 1.00 0.00 H new ATOM 0 HB2 HIS A 28 1.181 -0.428 4.645 1.00 0.00 H new ATOM 0 HB3 HIS A 28 1.290 -0.257 2.904 1.00 0.00 H new ATOM 0 HD1 HIS A 28 3.514 -0.751 5.956 1.00 0.00 H new ATOM 0 HD2 HIS A 28 3.648 -1.166 1.789 1.00 0.00 H new ATOM 0 HE1 HIS A 28 5.699 -1.935 5.421 1.00 0.00 H new ATOM 0 HE2 HIS A 28 5.778 -2.189 2.890 1.00 0.00 H new ATOM 401 N ILE A 29 3.326 1.883 2.073 1.00 0.00 N ATOM 402 CA ILE A 29 4.527 2.325 1.375 1.00 0.00 C ATOM 403 C ILE A 29 4.746 3.823 1.551 1.00 0.00 C ATOM 404 O ILE A 29 5.824 4.343 1.264 1.00 0.00 O ATOM 405 CB ILE A 29 4.455 2.001 -0.129 1.00 0.00 C ATOM 406 CG1 ILE A 29 4.270 0.497 -0.341 1.00 0.00 C ATOM 407 CG2 ILE A 29 5.710 2.490 -0.836 1.00 0.00 C ATOM 408 CD1 ILE A 29 3.942 0.124 -1.770 1.00 0.00 C ATOM 0 H ILE A 29 2.604 1.496 1.466 1.00 0.00 H new ATOM 0 HA ILE A 29 5.365 1.784 1.815 1.00 0.00 H new ATOM 0 HB ILE A 29 3.595 2.517 -0.556 1.00 0.00 H new ATOM 0 HG12 ILE A 29 5.182 -0.019 -0.039 1.00 0.00 H new ATOM 0 HG13 ILE A 29 3.472 0.142 0.311 1.00 0.00 H new ATOM 0 HG21 ILE A 29 5.645 2.254 -1.898 1.00 0.00 H new ATOM 0 HG22 ILE A 29 5.802 3.569 -0.709 1.00 0.00 H new ATOM 0 HG23 ILE A 29 6.584 1.998 -0.408 1.00 0.00 H new ATOM 0 HD11 ILE A 29 3.825 -0.957 -1.846 1.00 0.00 H new ATOM 0 HD12 ILE A 29 3.014 0.612 -2.070 1.00 0.00 H new ATOM 0 HD13 ILE A 29 4.750 0.448 -2.425 1.00 0.00 H new ATOM 420 N LYS A 30 3.715 4.514 2.027 1.00 0.00 N ATOM 421 CA LYS A 30 3.794 5.954 2.245 1.00 0.00 C ATOM 422 C LYS A 30 4.559 6.269 3.526 1.00 0.00 C ATOM 423 O LYS A 30 5.377 7.189 3.563 1.00 0.00 O ATOM 424 CB LYS A 30 2.389 6.557 2.316 1.00 0.00 C ATOM 425 CG LYS A 30 2.351 8.046 2.017 1.00 0.00 C ATOM 426 CD LYS A 30 1.029 8.455 1.389 1.00 0.00 C ATOM 427 CE LYS A 30 1.198 9.651 0.465 1.00 0.00 C ATOM 428 NZ LYS A 30 -0.114 10.240 0.076 1.00 0.00 N ATOM 0 H LYS A 30 2.815 4.100 2.269 1.00 0.00 H new ATOM 0 HA LYS A 30 4.330 6.395 1.405 1.00 0.00 H new ATOM 0 HB2 LYS A 30 1.743 6.036 1.609 1.00 0.00 H new ATOM 0 HB3 LYS A 30 1.978 6.384 3.311 1.00 0.00 H new ATOM 0 HG2 LYS A 30 2.506 8.607 2.938 1.00 0.00 H new ATOM 0 HG3 LYS A 30 3.169 8.304 1.345 1.00 0.00 H new ATOM 0 HD2 LYS A 30 0.616 7.616 0.829 1.00 0.00 H new ATOM 0 HD3 LYS A 30 0.312 8.698 2.173 1.00 0.00 H new ATOM 0 HE2 LYS A 30 1.804 10.410 0.960 1.00 0.00 H new ATOM 0 HE3 LYS A 30 1.739 9.345 -0.431 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 0.043 11.053 -0.554 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 -0.683 9.524 -0.419 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 -0.619 10.555 0.928 1.00 0.00 H new ATOM 442 N THR A 31 4.290 5.499 4.576 1.00 0.00 N ATOM 443 CA THR A 31 4.954 5.695 5.858 1.00 0.00 C ATOM 444 C THR A 31 6.182 4.801 5.985 1.00 0.00 C ATOM 445 O THR A 31 7.259 5.260 6.362 1.00 0.00 O ATOM 446 CB THR A 31 4.000 5.408 7.034 1.00 0.00 C ATOM 447 OG1 THR A 31 4.669 5.648 8.277 1.00 0.00 O ATOM 448 CG2 THR A 31 3.503 3.971 6.989 1.00 0.00 C ATOM 0 H THR A 31 3.616 4.733 4.563 1.00 0.00 H new ATOM 0 HA THR A 31 5.264 6.739 5.897 1.00 0.00 H new ATOM 0 HB THR A 31 3.142 6.075 6.949 1.00 0.00 H new ATOM 0 HG1 THR A 31 4.056 5.465 9.019 1.00 0.00 H new ATOM 0 HG21 THR A 31 2.831 3.792 7.829 1.00 0.00 H new ATOM 0 HG22 THR A 31 2.969 3.800 6.054 1.00 0.00 H new ATOM 0 HG23 THR A 31 4.352 3.290 7.052 1.00 0.00 H new ATOM 456 N ASN A 32 6.012 3.522 5.666 1.00 0.00 N ATOM 457 CA ASN A 32 7.108 2.563 5.744 1.00 0.00 C ATOM 458 C ASN A 32 8.247 2.961 4.809 1.00 0.00 C ATOM 459 O ASN A 32 9.408 3.014 5.215 1.00 0.00 O ATOM 460 CB ASN A 32 6.612 1.159 5.392 1.00 0.00 C ATOM 461 CG ASN A 32 5.862 0.508 6.538 1.00 0.00 C ATOM 462 OD1 ASN A 32 4.626 0.942 6.759 1.00 0.00 O flip ATOM 463 ND2 ASN A 32 6.387 -0.375 7.216 1.00 0.00 N flip ATOM 0 H ASN A 32 5.126 3.126 5.351 1.00 0.00 H new ATOM 0 HA ASN A 32 7.484 2.562 6.767 1.00 0.00 H new ATOM 0 HB2 ASN A 32 5.961 1.215 4.520 1.00 0.00 H new ATOM 0 HB3 ASN A 32 7.462 0.535 5.116 1.00 0.00 H new ATOM 0 HD21 ASN A 32 7.339 -0.678 7.011 1.00 0.00 H new ATOM 0 HD22 ASN A 32 5.870 -0.804 7.983 1.00 0.00 H new ATOM 470 N HIS A 33 7.905 3.240 3.555 1.00 0.00 N ATOM 471 CA HIS A 33 8.898 3.635 2.562 1.00 0.00 C ATOM 472 C HIS A 33 8.573 5.009 1.985 1.00 0.00 C ATOM 473 O HIS A 33 8.057 5.137 0.875 1.00 0.00 O ATOM 474 CB HIS A 33 8.965 2.600 1.438 1.00 0.00 C ATOM 475 CG HIS A 33 8.642 1.208 1.886 1.00 0.00 C ATOM 476 ND1 HIS A 33 9.339 0.557 2.882 1.00 0.00 N ATOM 477 CD2 HIS A 33 7.689 0.342 1.469 1.00 0.00 C ATOM 478 CE1 HIS A 33 8.830 -0.650 3.056 1.00 0.00 C ATOM 479 NE2 HIS A 33 7.827 -0.805 2.211 1.00 0.00 N ATOM 0 H HIS A 33 6.949 3.200 3.203 1.00 0.00 H new ATOM 0 HA HIS A 33 9.868 3.688 3.056 1.00 0.00 H new ATOM 0 HB2 HIS A 33 8.272 2.889 0.648 1.00 0.00 H new ATOM 0 HB3 HIS A 33 9.965 2.611 1.005 1.00 0.00 H new ATOM 0 HD1 HIS A 33 10.125 0.946 3.403 1.00 0.00 H new ATOM 0 HD2 HIS A 33 6.956 0.520 0.696 1.00 0.00 H new ATOM 0 HE1 HIS A 33 9.175 -1.385 3.768 1.00 0.00 H new ATOM 487 N PRO A 34 8.881 6.063 2.756 1.00 0.00 N ATOM 488 CA PRO A 34 8.630 7.447 2.342 1.00 0.00 C ATOM 489 C PRO A 34 9.546 7.887 1.206 1.00 0.00 C ATOM 490 O PRO A 34 9.084 8.408 0.191 1.00 0.00 O ATOM 491 CB PRO A 34 8.923 8.254 3.609 1.00 0.00 C ATOM 492 CG PRO A 34 9.875 7.410 4.385 1.00 0.00 C ATOM 493 CD PRO A 34 9.497 5.984 4.091 1.00 0.00 C ATOM 0 HA PRO A 34 7.618 7.581 1.959 1.00 0.00 H new ATOM 0 HB2 PRO A 34 9.359 9.224 3.369 1.00 0.00 H new ATOM 0 HB3 PRO A 34 8.012 8.446 4.176 1.00 0.00 H new ATOM 0 HG2 PRO A 34 10.905 7.610 4.089 1.00 0.00 H new ATOM 0 HG3 PRO A 34 9.803 7.621 5.452 1.00 0.00 H new ATOM 0 HD2 PRO A 34 10.368 5.329 4.094 1.00 0.00 H new ATOM 0 HD3 PRO A 34 8.801 5.592 4.832 1.00 0.00 H new ATOM 501 N GLU A 35 10.846 7.673 1.383 1.00 0.00 N ATOM 502 CA GLU A 35 11.826 8.049 0.371 1.00 0.00 C ATOM 503 C GLU A 35 12.682 6.850 -0.030 1.00 0.00 C ATOM 504 O GLU A 35 13.823 7.005 -0.464 1.00 0.00 O ATOM 505 CB GLU A 35 12.721 9.177 0.889 1.00 0.00 C ATOM 506 CG GLU A 35 13.680 8.739 1.983 1.00 0.00 C ATOM 507 CD GLU A 35 12.976 8.446 3.294 1.00 0.00 C ATOM 508 OE1 GLU A 35 12.358 9.376 3.856 1.00 0.00 O ATOM 509 OE2 GLU A 35 13.042 7.289 3.758 1.00 0.00 O ATOM 0 H GLU A 35 11.245 7.242 2.217 1.00 0.00 H new ATOM 0 HA GLU A 35 11.285 8.399 -0.508 1.00 0.00 H new ATOM 0 HB2 GLU A 35 13.294 9.586 0.057 1.00 0.00 H new ATOM 0 HB3 GLU A 35 12.093 9.982 1.269 1.00 0.00 H new ATOM 0 HG2 GLU A 35 14.216 7.848 1.656 1.00 0.00 H new ATOM 0 HG3 GLU A 35 14.425 9.519 2.141 1.00 0.00 H new