USER MOD reduce.3.24.130724 H: found=0, std=0, add=450, rem=0, adj=13 USER MOD reduce.3.24.130724 removed 451 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 40 GLN : amide:sc= 0.882 K(o=2,f=-2.2) USER MOD Set 1.2: A 49 LYS NZ :NH3+ 160:sc= 1.1 (180deg=0) USER MOD Single : A 12 LYS NZ :NH3+ -174:sc= 0 (180deg=-0.0265) USER MOD Single : A 18 TYR OH : rot 180:sc= 0 USER MOD Single : A 28 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 30 SER OG : rot 180:sc= 0 USER MOD Single : A 32 SER OG : rot 180:sc= 0 USER MOD Single : A 35 SER OG : rot 180:sc= 0 USER MOD Single : A 38 TYR OH : rot 180:sc= 0 USER MOD Single : A 39 TYR OH : rot 180:sc= 0 USER MOD Single : A 46 SER OG : rot 180:sc= 0 USER MOD Single : A 48 SER OG : rot 180:sc= 0 USER MOD Single : A 51 TYR OH : rot 180:sc= 0 USER MOD Single : A 58 HIS : no HD1:sc= -0.109 X(o=-0.11,f=-0.18) USER MOD Single : A 59 SER OG : rot 180:sc= 0 USER MOD Single : A 64 LYS NZ :NH3+ -106:sc= 1.08 (180deg=-0.104) USER MOD ----------------------------------------------------------------- ATOM 92 N PHE A 7 -4.676 -5.286 -0.076 1.00 0.00 N ATOM 93 CA PHE A 7 -4.844 -3.894 0.356 1.00 0.00 C ATOM 94 C PHE A 7 -5.903 -3.142 -0.472 1.00 0.00 C ATOM 95 O PHE A 7 -5.723 -2.893 -1.669 1.00 0.00 O ATOM 96 CB PHE A 7 -3.480 -3.180 0.350 1.00 0.00 C ATOM 97 CG PHE A 7 -2.623 -3.532 1.555 1.00 0.00 C ATOM 98 CD1 PHE A 7 -3.120 -3.271 2.846 1.00 0.00 C ATOM 99 CD2 PHE A 7 -1.346 -4.110 1.410 1.00 0.00 C ATOM 100 CE1 PHE A 7 -2.361 -3.603 3.980 1.00 0.00 C ATOM 101 CE2 PHE A 7 -0.595 -4.454 2.553 1.00 0.00 C ATOM 102 CZ PHE A 7 -1.103 -4.197 3.836 1.00 0.00 C ATOM 0 HA PHE A 7 -5.226 -3.898 1.377 1.00 0.00 H new ATOM 0 HB2 PHE A 7 -2.942 -3.442 -0.561 1.00 0.00 H new ATOM 0 HB3 PHE A 7 -3.640 -2.102 0.327 1.00 0.00 H new ATOM 0 HD1 PHE A 7 -4.091 -2.813 2.965 1.00 0.00 H new ATOM 0 HD2 PHE A 7 -0.943 -4.289 0.424 1.00 0.00 H new ATOM 0 HE1 PHE A 7 -2.750 -3.399 4.967 1.00 0.00 H new ATOM 0 HE2 PHE A 7 0.374 -4.917 2.441 1.00 0.00 H new ATOM 0 HZ PHE A 7 -0.524 -4.457 4.710 1.00 0.00 H new ATOM 112 N ARG A 8 -7.018 -2.773 0.177 1.00 0.00 N ATOM 113 CA ARG A 8 -8.135 -1.991 -0.388 1.00 0.00 C ATOM 114 C ARG A 8 -7.906 -0.472 -0.319 1.00 0.00 C ATOM 115 O ARG A 8 -7.157 -0.011 0.543 1.00 0.00 O ATOM 116 CB ARG A 8 -9.431 -2.343 0.368 1.00 0.00 C ATOM 117 CG ARG A 8 -10.217 -3.449 -0.342 1.00 0.00 C ATOM 118 CD ARG A 8 -11.586 -3.601 0.328 1.00 0.00 C ATOM 119 NE ARG A 8 -12.361 -4.708 -0.259 1.00 0.00 N ATOM 120 CZ ARG A 8 -13.439 -5.273 0.253 1.00 0.00 C ATOM 121 NH1 ARG A 8 -13.968 -4.864 1.372 1.00 0.00 N ATOM 122 NH2 ARG A 8 -14.013 -6.270 -0.355 1.00 0.00 N ATOM 0 H ARG A 8 -7.175 -3.021 1.154 1.00 0.00 H new ATOM 0 HA ARG A 8 -8.209 -2.255 -1.443 1.00 0.00 H new ATOM 0 HB2 ARG A 8 -9.186 -2.663 1.381 1.00 0.00 H new ATOM 0 HB3 ARG A 8 -10.054 -1.453 0.457 1.00 0.00 H new ATOM 0 HG2 ARG A 8 -10.340 -3.205 -1.397 1.00 0.00 H new ATOM 0 HG3 ARG A 8 -9.669 -4.390 -0.294 1.00 0.00 H new ATOM 0 HD2 ARG A 8 -11.451 -3.777 1.395 1.00 0.00 H new ATOM 0 HD3 ARG A 8 -12.146 -2.671 0.227 1.00 0.00 H new ATOM 0 HE ARG A 8 -12.031 -5.075 -1.152 1.00 0.00 H new ATOM 0 HH11 ARG A 8 -13.549 -4.085 1.880 1.00 0.00 H new ATOM 0 HH12 ARG A 8 -14.801 -5.323 1.740 1.00 0.00 H new ATOM 0 HH21 ARG A 8 -13.630 -6.620 -1.233 1.00 0.00 H new ATOM 0 HH22 ARG A 8 -14.845 -6.701 0.047 1.00 0.00 H new ATOM 136 N PRO A 9 -8.588 0.326 -1.165 1.00 0.00 N ATOM 137 CA PRO A 9 -8.465 1.781 -1.162 1.00 0.00 C ATOM 138 C PRO A 9 -9.087 2.402 0.100 1.00 0.00 C ATOM 139 O PRO A 9 -10.196 2.049 0.508 1.00 0.00 O ATOM 140 CB PRO A 9 -9.158 2.250 -2.443 1.00 0.00 C ATOM 141 CG PRO A 9 -10.220 1.179 -2.683 1.00 0.00 C ATOM 142 CD PRO A 9 -9.544 -0.097 -2.183 1.00 0.00 C ATOM 0 HA PRO A 9 -7.422 2.098 -1.141 1.00 0.00 H new ATOM 0 HB2 PRO A 9 -9.603 3.237 -2.321 1.00 0.00 H new ATOM 0 HB3 PRO A 9 -8.459 2.317 -3.277 1.00 0.00 H new ATOM 0 HG2 PRO A 9 -11.138 1.391 -2.134 1.00 0.00 H new ATOM 0 HG3 PRO A 9 -10.489 1.107 -3.737 1.00 0.00 H new ATOM 0 HD2 PRO A 9 -10.276 -0.789 -1.767 1.00 0.00 H new ATOM 0 HD3 PRO A 9 -9.041 -0.617 -2.998 1.00 0.00 H new ATOM 150 N GLY A 10 -8.358 3.320 0.736 1.00 0.00 N ATOM 151 CA GLY A 10 -8.765 4.038 1.949 1.00 0.00 C ATOM 152 C GLY A 10 -8.479 3.289 3.258 1.00 0.00 C ATOM 153 O GLY A 10 -8.634 3.872 4.333 1.00 0.00 O ATOM 0 H GLY A 10 -7.432 3.596 0.409 1.00 0.00 H new ATOM 0 HA2 GLY A 10 -8.253 5.000 1.976 1.00 0.00 H new ATOM 0 HA3 GLY A 10 -9.833 4.247 1.891 1.00 0.00 H new ATOM 157 N ASP A 11 -8.053 2.021 3.199 1.00 0.00 N ATOM 158 CA ASP A 11 -7.646 1.239 4.373 1.00 0.00 C ATOM 159 C ASP A 11 -6.455 1.907 5.079 1.00 0.00 C ATOM 160 O ASP A 11 -5.455 2.260 4.445 1.00 0.00 O ATOM 161 CB ASP A 11 -7.277 -0.209 3.987 1.00 0.00 C ATOM 162 CG ASP A 11 -8.482 -1.166 3.896 1.00 0.00 C ATOM 163 OD1 ASP A 11 -9.587 -0.747 3.481 1.00 0.00 O ATOM 164 OD2 ASP A 11 -8.320 -2.357 4.260 1.00 0.00 O ATOM 0 H ASP A 11 -7.980 1.503 2.323 1.00 0.00 H new ATOM 0 HA ASP A 11 -8.496 1.206 5.054 1.00 0.00 H new ATOM 0 HB2 ASP A 11 -6.764 -0.197 3.026 1.00 0.00 H new ATOM 0 HB3 ASP A 11 -6.572 -0.600 4.720 1.00 0.00 H new ATOM 169 N LYS A 12 -6.572 2.086 6.399 1.00 0.00 N ATOM 170 CA LYS A 12 -5.506 2.607 7.264 1.00 0.00 C ATOM 171 C LYS A 12 -4.372 1.584 7.356 1.00 0.00 C ATOM 172 O LYS A 12 -4.534 0.505 7.931 1.00 0.00 O ATOM 173 CB LYS A 12 -6.069 2.959 8.654 1.00 0.00 C ATOM 174 CG LYS A 12 -6.436 4.445 8.747 1.00 0.00 C ATOM 175 CD LYS A 12 -7.022 4.780 10.130 1.00 0.00 C ATOM 176 CE LYS A 12 -6.875 6.271 10.464 1.00 0.00 C ATOM 177 NZ LYS A 12 -5.472 6.627 10.825 1.00 0.00 N ATOM 0 H LYS A 12 -7.429 1.868 6.908 1.00 0.00 H new ATOM 0 HA LYS A 12 -5.102 3.523 6.834 1.00 0.00 H new ATOM 0 HB2 LYS A 12 -6.951 2.351 8.856 1.00 0.00 H new ATOM 0 HB3 LYS A 12 -5.332 2.716 9.419 1.00 0.00 H new ATOM 0 HG2 LYS A 12 -5.551 5.054 8.565 1.00 0.00 H new ATOM 0 HG3 LYS A 12 -7.160 4.694 7.971 1.00 0.00 H new ATOM 0 HD2 LYS A 12 -8.076 4.504 10.155 1.00 0.00 H new ATOM 0 HD3 LYS A 12 -6.519 4.185 10.892 1.00 0.00 H new ATOM 0 HE2 LYS A 12 -7.192 6.867 9.608 1.00 0.00 H new ATOM 0 HE3 LYS A 12 -7.538 6.524 11.292 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 -5.435 7.617 11.141 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 -5.143 6.006 11.592 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 -4.858 6.506 9.994 1.00 0.00 H new ATOM 191 N VAL A 13 -3.223 1.923 6.782 1.00 0.00 N ATOM 192 CA VAL A 13 -2.018 1.083 6.762 1.00 0.00 C ATOM 193 C VAL A 13 -0.807 1.856 7.301 1.00 0.00 C ATOM 194 O VAL A 13 -0.783 3.087 7.268 1.00 0.00 O ATOM 195 CB VAL A 13 -1.773 0.505 5.362 1.00 0.00 C ATOM 196 CG1 VAL A 13 -2.937 -0.373 4.895 1.00 0.00 C ATOM 197 CG2 VAL A 13 -1.499 1.547 4.269 1.00 0.00 C ATOM 0 H VAL A 13 -3.094 2.814 6.302 1.00 0.00 H new ATOM 0 HA VAL A 13 -2.174 0.234 7.427 1.00 0.00 H new ATOM 0 HB VAL A 13 -0.866 -0.085 5.490 1.00 0.00 H new ATOM 0 HG11 VAL A 13 -2.723 -0.762 3.900 1.00 0.00 H new ATOM 0 HG12 VAL A 13 -3.067 -1.204 5.589 1.00 0.00 H new ATOM 0 HG13 VAL A 13 -3.851 0.221 4.864 1.00 0.00 H new ATOM 0 HG21 VAL A 13 -1.339 1.042 3.317 1.00 0.00 H new ATOM 0 HG22 VAL A 13 -2.353 2.218 4.184 1.00 0.00 H new ATOM 0 HG23 VAL A 13 -0.610 2.122 4.529 1.00 0.00 H new ATOM 207 N VAL A 14 0.207 1.152 7.806 1.00 0.00 N ATOM 208 CA VAL A 14 1.477 1.748 8.263 1.00 0.00 C ATOM 209 C VAL A 14 2.548 1.595 7.185 1.00 0.00 C ATOM 210 O VAL A 14 2.804 0.495 6.688 1.00 0.00 O ATOM 211 CB VAL A 14 1.943 1.204 9.631 1.00 0.00 C ATOM 212 CG1 VAL A 14 1.860 -0.317 9.737 1.00 0.00 C ATOM 213 CG2 VAL A 14 3.379 1.624 9.978 1.00 0.00 C ATOM 0 H VAL A 14 0.175 0.138 7.913 1.00 0.00 H new ATOM 0 HA VAL A 14 1.300 2.811 8.424 1.00 0.00 H new ATOM 0 HB VAL A 14 1.247 1.650 10.341 1.00 0.00 H new ATOM 0 HG11 VAL A 14 2.202 -0.632 10.723 1.00 0.00 H new ATOM 0 HG12 VAL A 14 0.828 -0.636 9.592 1.00 0.00 H new ATOM 0 HG13 VAL A 14 2.491 -0.770 8.972 1.00 0.00 H new ATOM 0 HG21 VAL A 14 3.653 1.214 10.950 1.00 0.00 H new ATOM 0 HG22 VAL A 14 4.063 1.245 9.218 1.00 0.00 H new ATOM 0 HG23 VAL A 14 3.442 2.712 10.013 1.00 0.00 H new ATOM 223 N LEU A 15 3.178 2.714 6.830 1.00 0.00 N ATOM 224 CA LEU A 15 4.292 2.769 5.890 1.00 0.00 C ATOM 225 C LEU A 15 5.339 3.798 6.364 1.00 0.00 C ATOM 226 O LEU A 15 5.109 5.003 6.232 1.00 0.00 O ATOM 227 CB LEU A 15 3.730 3.045 4.485 1.00 0.00 C ATOM 228 CG LEU A 15 4.755 2.980 3.337 1.00 0.00 C ATOM 229 CD1 LEU A 15 5.736 1.809 3.440 1.00 0.00 C ATOM 230 CD2 LEU A 15 4.006 2.802 2.016 1.00 0.00 C ATOM 0 H LEU A 15 2.920 3.629 7.199 1.00 0.00 H new ATOM 0 HA LEU A 15 4.822 1.818 5.845 1.00 0.00 H new ATOM 0 HB2 LEU A 15 2.937 2.325 4.282 1.00 0.00 H new ATOM 0 HB3 LEU A 15 3.271 4.034 4.484 1.00 0.00 H new ATOM 0 HG LEU A 15 5.324 3.908 3.394 1.00 0.00 H new ATOM 0 HD11 LEU A 15 6.424 1.835 2.595 1.00 0.00 H new ATOM 0 HD12 LEU A 15 6.300 1.888 4.369 1.00 0.00 H new ATOM 0 HD13 LEU A 15 5.183 0.869 3.430 1.00 0.00 H new ATOM 0 HD21 LEU A 15 4.722 2.755 1.195 1.00 0.00 H new ATOM 0 HD22 LEU A 15 3.428 1.878 2.047 1.00 0.00 H new ATOM 0 HD23 LEU A 15 3.333 3.646 1.863 1.00 0.00 H new ATOM 242 N PRO A 16 6.453 3.372 6.988 1.00 0.00 N ATOM 243 CA PRO A 16 7.520 4.283 7.408 1.00 0.00 C ATOM 244 C PRO A 16 8.290 4.883 6.206 1.00 0.00 C ATOM 245 O PRO A 16 8.247 4.322 5.106 1.00 0.00 O ATOM 246 CB PRO A 16 8.416 3.447 8.329 1.00 0.00 C ATOM 247 CG PRO A 16 8.214 2.015 7.841 1.00 0.00 C ATOM 248 CD PRO A 16 6.762 2.001 7.374 1.00 0.00 C ATOM 0 HA PRO A 16 7.124 5.157 7.926 1.00 0.00 H new ATOM 0 HB2 PRO A 16 9.460 3.751 8.253 1.00 0.00 H new ATOM 0 HB3 PRO A 16 8.127 3.557 9.374 1.00 0.00 H new ATOM 0 HG2 PRO A 16 8.899 1.767 7.030 1.00 0.00 H new ATOM 0 HG3 PRO A 16 8.387 1.291 8.637 1.00 0.00 H new ATOM 0 HD2 PRO A 16 6.628 1.319 6.534 1.00 0.00 H new ATOM 0 HD3 PRO A 16 6.099 1.660 8.169 1.00 0.00 H new ATOM 256 N PRO A 17 9.017 6.007 6.394 1.00 0.00 N ATOM 257 CA PRO A 17 9.176 6.761 7.646 1.00 0.00 C ATOM 258 C PRO A 17 7.954 7.621 8.033 1.00 0.00 C ATOM 259 O PRO A 17 7.910 8.146 9.147 1.00 0.00 O ATOM 260 CB PRO A 17 10.416 7.632 7.417 1.00 0.00 C ATOM 261 CG PRO A 17 10.361 7.927 5.921 1.00 0.00 C ATOM 262 CD PRO A 17 9.821 6.619 5.341 1.00 0.00 C ATOM 0 HA PRO A 17 9.278 6.075 8.487 1.00 0.00 H new ATOM 0 HB2 PRO A 17 10.381 8.546 8.010 1.00 0.00 H new ATOM 0 HB3 PRO A 17 11.332 7.109 7.691 1.00 0.00 H new ATOM 0 HG2 PRO A 17 9.707 8.770 5.698 1.00 0.00 H new ATOM 0 HG3 PRO A 17 11.344 8.172 5.520 1.00 0.00 H new ATOM 0 HD2 PRO A 17 9.219 6.807 4.452 1.00 0.00 H new ATOM 0 HD3 PRO A 17 10.636 5.960 5.041 1.00 0.00 H new ATOM 270 N TYR A 18 6.946 7.738 7.158 1.00 0.00 N ATOM 271 CA TYR A 18 5.699 8.484 7.402 1.00 0.00 C ATOM 272 C TYR A 18 4.925 7.954 8.626 1.00 0.00 C ATOM 273 O TYR A 18 4.390 8.731 9.420 1.00 0.00 O ATOM 274 CB TYR A 18 4.806 8.431 6.148 1.00 0.00 C ATOM 275 CG TYR A 18 5.534 8.610 4.824 1.00 0.00 C ATOM 276 CD1 TYR A 18 6.061 9.869 4.471 1.00 0.00 C ATOM 277 CD2 TYR A 18 5.691 7.513 3.950 1.00 0.00 C ATOM 278 CE1 TYR A 18 6.749 10.030 3.251 1.00 0.00 C ATOM 279 CE2 TYR A 18 6.363 7.675 2.724 1.00 0.00 C ATOM 280 CZ TYR A 18 6.900 8.931 2.375 1.00 0.00 C ATOM 281 OH TYR A 18 7.585 9.056 1.206 1.00 0.00 O ATOM 0 H TYR A 18 6.974 7.305 6.235 1.00 0.00 H new ATOM 0 HA TYR A 18 5.974 9.516 7.619 1.00 0.00 H new ATOM 0 HB2 TYR A 18 4.287 7.473 6.132 1.00 0.00 H new ATOM 0 HB3 TYR A 18 4.043 9.205 6.232 1.00 0.00 H new ATOM 0 HD1 TYR A 18 5.938 10.711 5.136 1.00 0.00 H new ATOM 0 HD2 TYR A 18 5.294 6.546 4.223 1.00 0.00 H new ATOM 0 HE1 TYR A 18 7.161 10.993 2.986 1.00 0.00 H new ATOM 0 HE2 TYR A 18 6.467 6.837 2.051 1.00 0.00 H new ATOM 0 HH TYR A 18 7.587 8.197 0.734 1.00 0.00 H new ATOM 291 N GLY A 19 4.870 6.626 8.778 1.00 0.00 N ATOM 292 CA GLY A 19 4.266 5.901 9.908 1.00 0.00 C ATOM 293 C GLY A 19 2.785 5.560 9.701 1.00 0.00 C ATOM 294 O GLY A 19 2.258 4.648 10.335 1.00 0.00 O ATOM 0 H GLY A 19 5.265 5.993 8.082 1.00 0.00 H new ATOM 0 HA2 GLY A 19 4.822 4.979 10.075 1.00 0.00 H new ATOM 0 HA3 GLY A 19 4.368 6.503 10.811 1.00 0.00 H new ATOM 298 N VAL A 20 2.100 6.290 8.822 1.00 0.00 N ATOM 299 CA VAL A 20 0.712 6.062 8.402 1.00 0.00 C ATOM 300 C VAL A 20 0.551 6.440 6.931 1.00 0.00 C ATOM 301 O VAL A 20 1.216 7.360 6.453 1.00 0.00 O ATOM 302 CB VAL A 20 -0.253 6.848 9.316 1.00 0.00 C ATOM 303 CG1 VAL A 20 -0.177 8.372 9.134 1.00 0.00 C ATOM 304 CG2 VAL A 20 -1.707 6.401 9.136 1.00 0.00 C ATOM 0 H VAL A 20 2.516 7.098 8.358 1.00 0.00 H new ATOM 0 HA VAL A 20 0.463 5.005 8.501 1.00 0.00 H new ATOM 0 HB VAL A 20 0.082 6.615 10.327 1.00 0.00 H new ATOM 0 HG11 VAL A 20 -0.883 8.855 9.809 1.00 0.00 H new ATOM 0 HG12 VAL A 20 0.833 8.715 9.359 1.00 0.00 H new ATOM 0 HG13 VAL A 20 -0.426 8.628 8.104 1.00 0.00 H new ATOM 0 HG21 VAL A 20 -2.350 6.980 9.798 1.00 0.00 H new ATOM 0 HG22 VAL A 20 -2.012 6.562 8.102 1.00 0.00 H new ATOM 0 HG23 VAL A 20 -1.795 5.342 9.380 1.00 0.00 H new ATOM 314 N GLY A 21 -0.340 5.758 6.221 1.00 0.00 N ATOM 315 CA GLY A 21 -0.704 6.027 4.833 1.00 0.00 C ATOM 316 C GLY A 21 -2.052 5.401 4.480 1.00 0.00 C ATOM 317 O GLY A 21 -2.598 4.595 5.240 1.00 0.00 O ATOM 0 H GLY A 21 -0.851 4.968 6.613 1.00 0.00 H new ATOM 0 HA2 GLY A 21 -0.747 7.104 4.668 1.00 0.00 H new ATOM 0 HA3 GLY A 21 0.067 5.633 4.170 1.00 0.00 H new ATOM 321 N VAL A 22 -2.587 5.762 3.313 1.00 0.00 N ATOM 322 CA VAL A 22 -3.820 5.194 2.759 1.00 0.00 C ATOM 323 C VAL A 22 -3.599 4.816 1.298 1.00 0.00 C ATOM 324 O VAL A 22 -3.002 5.565 0.520 1.00 0.00 O ATOM 325 CB VAL A 22 -5.030 6.134 2.936 1.00 0.00 C ATOM 326 CG1 VAL A 22 -5.276 6.469 4.414 1.00 0.00 C ATOM 327 CG2 VAL A 22 -4.950 7.434 2.126 1.00 0.00 C ATOM 0 H VAL A 22 -2.168 6.472 2.713 1.00 0.00 H new ATOM 0 HA VAL A 22 -4.063 4.291 3.320 1.00 0.00 H new ATOM 0 HB VAL A 22 -5.871 5.566 2.538 1.00 0.00 H new ATOM 0 HG11 VAL A 22 -6.136 7.133 4.498 1.00 0.00 H new ATOM 0 HG12 VAL A 22 -5.471 5.551 4.968 1.00 0.00 H new ATOM 0 HG13 VAL A 22 -4.396 6.961 4.827 1.00 0.00 H new ATOM 0 HG21 VAL A 22 -5.841 8.033 2.311 1.00 0.00 H new ATOM 0 HG22 VAL A 22 -4.066 7.996 2.427 1.00 0.00 H new ATOM 0 HG23 VAL A 22 -4.886 7.198 1.064 1.00 0.00 H new ATOM 337 N VAL A 23 -4.046 3.618 0.931 1.00 0.00 N ATOM 338 CA VAL A 23 -3.980 3.113 -0.448 1.00 0.00 C ATOM 339 C VAL A 23 -5.012 3.859 -1.307 1.00 0.00 C ATOM 340 O VAL A 23 -6.138 4.079 -0.861 1.00 0.00 O ATOM 341 CB VAL A 23 -4.237 1.592 -0.455 1.00 0.00 C ATOM 342 CG1 VAL A 23 -4.131 1.024 -1.876 1.00 0.00 C ATOM 343 CG2 VAL A 23 -3.291 0.823 0.496 1.00 0.00 C ATOM 0 H VAL A 23 -4.469 2.960 1.585 1.00 0.00 H new ATOM 0 HA VAL A 23 -2.990 3.289 -0.868 1.00 0.00 H new ATOM 0 HB VAL A 23 -5.253 1.450 -0.087 1.00 0.00 H new ATOM 0 HG11 VAL A 23 -4.316 -0.050 -1.853 1.00 0.00 H new ATOM 0 HG12 VAL A 23 -4.869 1.506 -2.517 1.00 0.00 H new ATOM 0 HG13 VAL A 23 -3.132 1.211 -2.269 1.00 0.00 H new ATOM 0 HG21 VAL A 23 -3.517 -0.242 0.451 1.00 0.00 H new ATOM 0 HG22 VAL A 23 -2.257 0.988 0.193 1.00 0.00 H new ATOM 0 HG23 VAL A 23 -3.431 1.180 1.516 1.00 0.00 H new ATOM 353 N ALA A 24 -4.660 4.244 -2.535 1.00 0.00 N ATOM 354 CA ALA A 24 -5.547 4.937 -3.478 1.00 0.00 C ATOM 355 C ALA A 24 -6.137 3.999 -4.550 1.00 0.00 C ATOM 356 O ALA A 24 -7.317 4.111 -4.890 1.00 0.00 O ATOM 357 CB ALA A 24 -4.762 6.086 -4.123 1.00 0.00 C ATOM 0 H ALA A 24 -3.727 4.079 -2.913 1.00 0.00 H new ATOM 0 HA ALA A 24 -6.403 5.324 -2.925 1.00 0.00 H new ATOM 0 HB1 ALA A 24 -5.404 6.614 -4.828 1.00 0.00 H new ATOM 0 HB2 ALA A 24 -4.427 6.777 -3.349 1.00 0.00 H new ATOM 0 HB3 ALA A 24 -3.897 5.684 -4.651 1.00 0.00 H new ATOM 363 N GLY A 25 -5.334 3.066 -5.076 1.00 0.00 N ATOM 364 CA GLY A 25 -5.743 2.088 -6.090 1.00 0.00 C ATOM 365 C GLY A 25 -4.571 1.319 -6.705 1.00 0.00 C ATOM 366 O GLY A 25 -3.404 1.598 -6.418 1.00 0.00 O ATOM 0 H GLY A 25 -4.357 2.968 -4.801 1.00 0.00 H new ATOM 0 HA2 GLY A 25 -6.437 1.378 -5.640 1.00 0.00 H new ATOM 0 HA3 GLY A 25 -6.285 2.604 -6.883 1.00 0.00 H new ATOM 370 N ILE A 26 -4.885 0.339 -7.555 1.00 0.00 N ATOM 371 CA ILE A 26 -3.913 -0.502 -8.262 1.00 0.00 C ATOM 372 C ILE A 26 -3.466 0.211 -9.546 1.00 0.00 C ATOM 373 O ILE A 26 -4.217 0.284 -10.523 1.00 0.00 O ATOM 374 CB ILE A 26 -4.476 -1.918 -8.557 1.00 0.00 C ATOM 375 CG1 ILE A 26 -4.760 -2.757 -7.289 1.00 0.00 C ATOM 376 CG2 ILE A 26 -3.431 -2.696 -9.374 1.00 0.00 C ATOM 377 CD1 ILE A 26 -6.009 -2.355 -6.498 1.00 0.00 C ATOM 0 H ILE A 26 -5.851 0.100 -7.778 1.00 0.00 H new ATOM 0 HA ILE A 26 -3.046 -0.650 -7.619 1.00 0.00 H new ATOM 0 HB ILE A 26 -5.419 -1.769 -9.083 1.00 0.00 H new ATOM 0 HG12 ILE A 26 -4.857 -3.803 -7.581 1.00 0.00 H new ATOM 0 HG13 ILE A 26 -3.896 -2.689 -6.629 1.00 0.00 H new ATOM 0 HG21 ILE A 26 -3.809 -3.695 -9.591 1.00 0.00 H new ATOM 0 HG22 ILE A 26 -3.235 -2.171 -10.309 1.00 0.00 H new ATOM 0 HG23 ILE A 26 -2.507 -2.775 -8.802 1.00 0.00 H new ATOM 0 HD11 ILE A 26 -6.115 -3.006 -5.630 1.00 0.00 H new ATOM 0 HD12 ILE A 26 -5.913 -1.321 -6.167 1.00 0.00 H new ATOM 0 HD13 ILE A 26 -6.889 -2.452 -7.134 1.00 0.00 H new ATOM 389 N ALA A 27 -2.243 0.739 -9.545 1.00 0.00 N ATOM 390 CA ALA A 27 -1.607 1.361 -10.704 1.00 0.00 C ATOM 391 C ALA A 27 -0.575 0.401 -11.325 1.00 0.00 C ATOM 392 O ALA A 27 0.425 0.057 -10.693 1.00 0.00 O ATOM 393 CB ALA A 27 -0.959 2.675 -10.241 1.00 0.00 C ATOM 0 H ALA A 27 -1.651 0.746 -8.714 1.00 0.00 H new ATOM 0 HA ALA A 27 -2.342 1.578 -11.479 1.00 0.00 H new ATOM 0 HB1 ALA A 27 -0.476 3.161 -11.089 1.00 0.00 H new ATOM 0 HB2 ALA A 27 -1.725 3.334 -9.833 1.00 0.00 H new ATOM 0 HB3 ALA A 27 -0.216 2.463 -9.472 1.00 0.00 H new ATOM 399 N GLN A 28 -0.798 -0.045 -12.564 1.00 0.00 N ATOM 400 CA GLN A 28 0.161 -0.878 -13.297 1.00 0.00 C ATOM 401 C GLN A 28 1.289 -0.036 -13.928 1.00 0.00 C ATOM 402 O GLN A 28 1.040 0.767 -14.832 1.00 0.00 O ATOM 403 CB GLN A 28 -0.544 -1.769 -14.333 1.00 0.00 C ATOM 404 CG GLN A 28 -1.651 -2.635 -13.703 1.00 0.00 C ATOM 405 CD GLN A 28 -1.809 -3.977 -14.414 1.00 0.00 C ATOM 406 OE1 GLN A 28 -2.557 -4.130 -15.369 1.00 0.00 O ATOM 407 NE2 GLN A 28 -1.107 -5.003 -13.974 1.00 0.00 N ATOM 0 H GLN A 28 -1.649 0.161 -13.088 1.00 0.00 H new ATOM 0 HA GLN A 28 0.634 -1.541 -12.573 1.00 0.00 H new ATOM 0 HB2 GLN A 28 -0.976 -1.143 -15.114 1.00 0.00 H new ATOM 0 HB3 GLN A 28 0.191 -2.415 -14.813 1.00 0.00 H new ATOM 0 HG2 GLN A 28 -1.421 -2.808 -12.652 1.00 0.00 H new ATOM 0 HG3 GLN A 28 -2.597 -2.094 -13.737 1.00 0.00 H new ATOM 0 HE21 GLN A 28 -0.480 -4.888 -13.178 1.00 0.00 H new ATOM 0 HE22 GLN A 28 -1.191 -5.912 -14.430 1.00 0.00 H new ATOM 416 N ARG A 29 2.528 -0.200 -13.441 1.00 0.00 N ATOM 417 CA ARG A 29 3.753 0.432 -13.977 1.00 0.00 C ATOM 418 C ARG A 29 4.460 -0.491 -14.974 1.00 0.00 C ATOM 419 O ARG A 29 4.406 -1.716 -14.847 1.00 0.00 O ATOM 420 CB ARG A 29 4.718 0.773 -12.827 1.00 0.00 C ATOM 421 CG ARG A 29 4.347 2.044 -12.043 1.00 0.00 C ATOM 422 CD ARG A 29 4.784 3.330 -12.773 1.00 0.00 C ATOM 423 NE ARG A 29 3.654 4.071 -13.370 1.00 0.00 N ATOM 424 CZ ARG A 29 3.733 5.063 -14.243 1.00 0.00 C ATOM 425 NH1 ARG A 29 4.865 5.431 -14.777 1.00 0.00 N ATOM 426 NH2 ARG A 29 2.667 5.721 -14.599 1.00 0.00 N ATOM 0 H ARG A 29 2.716 -0.796 -12.635 1.00 0.00 H new ATOM 0 HA ARG A 29 3.459 1.345 -14.495 1.00 0.00 H new ATOM 0 HB2 ARG A 29 4.752 -0.069 -12.136 1.00 0.00 H new ATOM 0 HB3 ARG A 29 5.722 0.892 -13.234 1.00 0.00 H new ATOM 0 HG2 ARG A 29 3.269 2.068 -11.883 1.00 0.00 H new ATOM 0 HG3 ARG A 29 4.814 2.011 -11.059 1.00 0.00 H new ATOM 0 HD2 ARG A 29 5.306 3.980 -12.070 1.00 0.00 H new ATOM 0 HD3 ARG A 29 5.496 3.071 -13.557 1.00 0.00 H new ATOM 0 HE ARG A 29 2.717 3.790 -13.080 1.00 0.00 H new ATOM 0 HH11 ARG A 29 5.728 4.949 -14.525 1.00 0.00 H new ATOM 0 HH12 ARG A 29 4.887 6.200 -15.446 1.00 0.00 H new ATOM 0 HH21 ARG A 29 1.760 5.474 -14.204 1.00 0.00 H new ATOM 0 HH22 ARG A 29 2.740 6.484 -15.272 1.00 0.00 H new ATOM 440 N SER A 30 5.171 0.109 -15.927 1.00 0.00 N ATOM 441 CA SER A 30 5.884 -0.572 -17.018 1.00 0.00 C ATOM 442 C SER A 30 7.384 -0.670 -16.698 1.00 0.00 C ATOM 443 O SER A 30 8.134 0.289 -16.902 1.00 0.00 O ATOM 444 CB SER A 30 5.641 0.146 -18.362 1.00 0.00 C ATOM 445 OG SER A 30 4.296 0.595 -18.489 1.00 0.00 O ATOM 0 H SER A 30 5.273 1.123 -15.966 1.00 0.00 H new ATOM 0 HA SER A 30 5.493 -1.585 -17.111 1.00 0.00 H new ATOM 0 HB2 SER A 30 6.317 0.997 -18.446 1.00 0.00 H new ATOM 0 HB3 SER A 30 5.877 -0.531 -19.183 1.00 0.00 H new ATOM 0 HG SER A 30 4.182 1.046 -19.352 1.00 0.00 H new ATOM 451 N VAL A 31 7.828 -1.809 -16.151 1.00 0.00 N ATOM 452 CA VAL A 31 9.218 -2.052 -15.699 1.00 0.00 C ATOM 453 C VAL A 31 9.699 -3.418 -16.195 1.00 0.00 C ATOM 454 O VAL A 31 8.920 -4.365 -16.254 1.00 0.00 O ATOM 455 CB VAL A 31 9.326 -1.963 -14.157 1.00 0.00 C ATOM 456 CG1 VAL A 31 10.785 -2.055 -13.682 1.00 0.00 C ATOM 457 CG2 VAL A 31 8.750 -0.646 -13.614 1.00 0.00 C ATOM 0 H VAL A 31 7.219 -2.614 -16.003 1.00 0.00 H new ATOM 0 HA VAL A 31 9.858 -1.278 -16.122 1.00 0.00 H new ATOM 0 HB VAL A 31 8.750 -2.807 -13.777 1.00 0.00 H new ATOM 0 HG11 VAL A 31 10.818 -1.989 -12.595 1.00 0.00 H new ATOM 0 HG12 VAL A 31 11.212 -3.006 -14.001 1.00 0.00 H new ATOM 0 HG13 VAL A 31 11.360 -1.236 -14.113 1.00 0.00 H new ATOM 0 HG21 VAL A 31 8.847 -0.627 -12.528 1.00 0.00 H new ATOM 0 HG22 VAL A 31 9.297 0.194 -14.042 1.00 0.00 H new ATOM 0 HG23 VAL A 31 7.697 -0.570 -13.886 1.00 0.00 H new ATOM 467 N SER A 32 10.979 -3.553 -16.560 1.00 0.00 N ATOM 468 CA SER A 32 11.576 -4.805 -17.075 1.00 0.00 C ATOM 469 C SER A 32 10.842 -5.401 -18.301 1.00 0.00 C ATOM 470 O SER A 32 10.884 -6.608 -18.551 1.00 0.00 O ATOM 471 CB SER A 32 11.703 -5.818 -15.917 1.00 0.00 C ATOM 472 OG SER A 32 12.952 -6.490 -15.949 1.00 0.00 O ATOM 0 H SER A 32 11.647 -2.784 -16.507 1.00 0.00 H new ATOM 0 HA SER A 32 12.568 -4.562 -17.457 1.00 0.00 H new ATOM 0 HB2 SER A 32 11.592 -5.299 -14.965 1.00 0.00 H new ATOM 0 HB3 SER A 32 10.895 -6.547 -15.979 1.00 0.00 H new ATOM 0 HG SER A 32 13.002 -7.123 -15.203 1.00 0.00 H new ATOM 478 N GLY A 33 10.144 -4.558 -19.075 1.00 0.00 N ATOM 479 CA GLY A 33 9.309 -4.956 -20.217 1.00 0.00 C ATOM 480 C GLY A 33 7.982 -5.646 -19.852 1.00 0.00 C ATOM 481 O GLY A 33 7.350 -6.241 -20.728 1.00 0.00 O ATOM 0 H GLY A 33 10.145 -3.550 -18.919 1.00 0.00 H new ATOM 0 HA2 GLY A 33 9.087 -4.069 -20.811 1.00 0.00 H new ATOM 0 HA3 GLY A 33 9.887 -5.628 -20.852 1.00 0.00 H new ATOM 485 N VAL A 34 7.550 -5.585 -18.586 1.00 0.00 N ATOM 486 CA VAL A 34 6.341 -6.238 -18.054 1.00 0.00 C ATOM 487 C VAL A 34 5.505 -5.274 -17.201 1.00 0.00 C ATOM 488 O VAL A 34 6.024 -4.556 -16.345 1.00 0.00 O ATOM 489 CB VAL A 34 6.713 -7.536 -17.296 1.00 0.00 C ATOM 490 CG1 VAL A 34 7.743 -7.357 -16.171 1.00 0.00 C ATOM 491 CG2 VAL A 34 5.487 -8.242 -16.705 1.00 0.00 C ATOM 0 H VAL A 34 8.053 -5.058 -17.872 1.00 0.00 H new ATOM 0 HA VAL A 34 5.708 -6.524 -18.894 1.00 0.00 H new ATOM 0 HB VAL A 34 7.170 -8.148 -18.074 1.00 0.00 H new ATOM 0 HG11 VAL A 34 7.939 -8.320 -15.700 1.00 0.00 H new ATOM 0 HG12 VAL A 34 8.670 -6.961 -16.586 1.00 0.00 H new ATOM 0 HG13 VAL A 34 7.353 -6.662 -15.427 1.00 0.00 H new ATOM 0 HG21 VAL A 34 5.803 -9.146 -16.184 1.00 0.00 H new ATOM 0 HG22 VAL A 34 4.986 -7.575 -16.003 1.00 0.00 H new ATOM 0 HG23 VAL A 34 4.798 -8.508 -17.507 1.00 0.00 H new ATOM 501 N SER A 35 4.194 -5.222 -17.447 1.00 0.00 N ATOM 502 CA SER A 35 3.273 -4.421 -16.630 1.00 0.00 C ATOM 503 C SER A 35 3.081 -5.120 -15.282 1.00 0.00 C ATOM 504 O SER A 35 2.584 -6.249 -15.238 1.00 0.00 O ATOM 505 CB SER A 35 1.911 -4.276 -17.320 1.00 0.00 C ATOM 506 OG SER A 35 2.013 -3.462 -18.478 1.00 0.00 O ATOM 0 H SER A 35 3.742 -5.727 -18.209 1.00 0.00 H new ATOM 0 HA SER A 35 3.697 -3.426 -16.493 1.00 0.00 H new ATOM 0 HB2 SER A 35 1.532 -5.260 -17.595 1.00 0.00 H new ATOM 0 HB3 SER A 35 1.192 -3.840 -16.626 1.00 0.00 H new ATOM 0 HG SER A 35 1.133 -3.385 -18.902 1.00 0.00 H new ATOM 512 N ARG A 36 3.433 -4.453 -14.176 1.00 0.00 N ATOM 513 CA ARG A 36 3.228 -4.956 -12.806 1.00 0.00 C ATOM 514 C ARG A 36 2.335 -4.006 -12.031 1.00 0.00 C ATOM 515 O ARG A 36 2.521 -2.792 -12.080 1.00 0.00 O ATOM 516 CB ARG A 36 4.559 -5.153 -12.065 1.00 0.00 C ATOM 517 CG ARG A 36 5.559 -5.983 -12.867 1.00 0.00 C ATOM 518 CD ARG A 36 6.737 -6.445 -11.999 1.00 0.00 C ATOM 519 NE ARG A 36 7.380 -7.648 -12.564 1.00 0.00 N ATOM 520 CZ ARG A 36 8.228 -8.459 -11.957 1.00 0.00 C ATOM 521 NH1 ARG A 36 8.700 -8.204 -10.769 1.00 0.00 N ATOM 522 NH2 ARG A 36 8.617 -9.560 -12.533 1.00 0.00 N ATOM 0 H ARG A 36 3.875 -3.534 -14.205 1.00 0.00 H new ATOM 0 HA ARG A 36 2.744 -5.930 -12.880 1.00 0.00 H new ATOM 0 HB2 ARG A 36 4.995 -4.179 -11.844 1.00 0.00 H new ATOM 0 HB3 ARG A 36 4.370 -5.642 -11.109 1.00 0.00 H new ATOM 0 HG2 ARG A 36 5.055 -6.852 -13.289 1.00 0.00 H new ATOM 0 HG3 ARG A 36 5.933 -5.394 -13.704 1.00 0.00 H new ATOM 0 HD2 ARG A 36 7.470 -5.642 -11.919 1.00 0.00 H new ATOM 0 HD3 ARG A 36 6.386 -6.658 -10.989 1.00 0.00 H new ATOM 0 HE ARG A 36 7.143 -7.878 -13.529 1.00 0.00 H new ATOM 0 HH11 ARG A 36 8.416 -7.356 -10.279 1.00 0.00 H new ATOM 0 HH12 ARG A 36 9.353 -8.853 -10.330 1.00 0.00 H new ATOM 0 HH21 ARG A 36 8.267 -9.802 -13.460 1.00 0.00 H new ATOM 0 HH22 ARG A 36 9.272 -10.181 -12.057 1.00 0.00 H new ATOM 536 N ALA A 37 1.358 -4.563 -11.329 1.00 0.00 N ATOM 537 CA ALA A 37 0.468 -3.820 -10.451 1.00 0.00 C ATOM 538 C ALA A 37 1.193 -3.360 -9.176 1.00 0.00 C ATOM 539 O ALA A 37 1.903 -4.132 -8.524 1.00 0.00 O ATOM 540 CB ALA A 37 -0.746 -4.703 -10.159 1.00 0.00 C ATOM 0 H ALA A 37 1.159 -5.563 -11.355 1.00 0.00 H new ATOM 0 HA ALA A 37 0.131 -2.903 -10.935 1.00 0.00 H new ATOM 0 HB1 ALA A 37 -1.433 -4.171 -9.501 1.00 0.00 H new ATOM 0 HB2 ALA A 37 -1.253 -4.945 -11.093 1.00 0.00 H new ATOM 0 HB3 ALA A 37 -0.419 -5.623 -9.674 1.00 0.00 H new ATOM 546 N TYR A 38 0.967 -2.099 -8.812 1.00 0.00 N ATOM 547 CA TYR A 38 1.505 -1.452 -7.625 1.00 0.00 C ATOM 548 C TYR A 38 0.430 -0.623 -6.921 1.00 0.00 C ATOM 549 O TYR A 38 -0.236 0.203 -7.548 1.00 0.00 O ATOM 550 CB TYR A 38 2.685 -0.562 -8.030 1.00 0.00 C ATOM 551 CG TYR A 38 3.940 -1.331 -8.410 1.00 0.00 C ATOM 552 CD1 TYR A 38 4.750 -1.877 -7.400 1.00 0.00 C ATOM 553 CD2 TYR A 38 4.302 -1.516 -9.756 1.00 0.00 C ATOM 554 CE1 TYR A 38 5.901 -2.620 -7.720 1.00 0.00 C ATOM 555 CE2 TYR A 38 5.478 -2.214 -10.085 1.00 0.00 C ATOM 556 CZ TYR A 38 6.264 -2.799 -9.071 1.00 0.00 C ATOM 557 OH TYR A 38 7.353 -3.548 -9.402 1.00 0.00 O ATOM 0 H TYR A 38 0.377 -1.476 -9.364 1.00 0.00 H new ATOM 0 HA TYR A 38 1.846 -2.216 -6.927 1.00 0.00 H new ATOM 0 HB2 TYR A 38 2.384 0.061 -8.873 1.00 0.00 H new ATOM 0 HB3 TYR A 38 2.920 0.110 -7.205 1.00 0.00 H new ATOM 0 HD1 TYR A 38 4.485 -1.724 -6.364 1.00 0.00 H new ATOM 0 HD2 TYR A 38 3.674 -1.120 -10.541 1.00 0.00 H new ATOM 0 HE1 TYR A 38 6.504 -3.051 -6.935 1.00 0.00 H new ATOM 0 HE2 TYR A 38 5.780 -2.302 -11.118 1.00 0.00 H new ATOM 0 HH TYR A 38 7.454 -3.565 -10.377 1.00 0.00 H new ATOM 567 N TYR A 39 0.235 -0.841 -5.619 1.00 0.00 N ATOM 568 CA TYR A 39 -0.687 -0.035 -4.821 1.00 0.00 C ATOM 569 C TYR A 39 -0.145 1.395 -4.713 1.00 0.00 C ATOM 570 O TYR A 39 0.916 1.610 -4.125 1.00 0.00 O ATOM 571 CB TYR A 39 -0.872 -0.639 -3.420 1.00 0.00 C ATOM 572 CG TYR A 39 -1.317 -2.087 -3.376 1.00 0.00 C ATOM 573 CD1 TYR A 39 -2.414 -2.527 -4.145 1.00 0.00 C ATOM 574 CD2 TYR A 39 -0.623 -2.998 -2.558 1.00 0.00 C ATOM 575 CE1 TYR A 39 -2.788 -3.886 -4.132 1.00 0.00 C ATOM 576 CE2 TYR A 39 -1.013 -4.346 -2.522 1.00 0.00 C ATOM 577 CZ TYR A 39 -2.086 -4.798 -3.310 1.00 0.00 C ATOM 578 OH TYR A 39 -2.372 -6.128 -3.319 1.00 0.00 O ATOM 0 H TYR A 39 0.708 -1.575 -5.093 1.00 0.00 H new ATOM 0 HA TYR A 39 -1.660 -0.022 -5.312 1.00 0.00 H new ATOM 0 HB2 TYR A 39 0.071 -0.553 -2.881 1.00 0.00 H new ATOM 0 HB3 TYR A 39 -1.604 -0.038 -2.880 1.00 0.00 H new ATOM 0 HD1 TYR A 39 -2.969 -1.821 -4.745 1.00 0.00 H new ATOM 0 HD2 TYR A 39 0.209 -2.660 -1.958 1.00 0.00 H new ATOM 0 HE1 TYR A 39 -3.607 -4.229 -4.747 1.00 0.00 H new ATOM 0 HE2 TYR A 39 -0.485 -5.040 -1.885 1.00 0.00 H new ATOM 0 HH TYR A 39 -1.783 -6.593 -2.689 1.00 0.00 H new ATOM 588 N GLN A 40 -0.827 2.364 -5.325 1.00 0.00 N ATOM 589 CA GLN A 40 -0.494 3.783 -5.224 1.00 0.00 C ATOM 590 C GLN A 40 -0.859 4.263 -3.811 1.00 0.00 C ATOM 591 O GLN A 40 -2.037 4.458 -3.515 1.00 0.00 O ATOM 592 CB GLN A 40 -1.259 4.557 -6.319 1.00 0.00 C ATOM 593 CG GLN A 40 -0.957 6.063 -6.286 1.00 0.00 C ATOM 594 CD GLN A 40 -1.702 6.839 -7.371 1.00 0.00 C ATOM 595 OE1 GLN A 40 -1.135 7.262 -8.368 1.00 0.00 O ATOM 596 NE2 GLN A 40 -2.977 7.115 -7.209 1.00 0.00 N ATOM 0 H GLN A 40 -1.639 2.180 -5.914 1.00 0.00 H new ATOM 0 HA GLN A 40 0.571 3.957 -5.381 1.00 0.00 H new ATOM 0 HB2 GLN A 40 -0.993 4.157 -7.297 1.00 0.00 H new ATOM 0 HB3 GLN A 40 -2.330 4.400 -6.191 1.00 0.00 H new ATOM 0 HG2 GLN A 40 -1.228 6.462 -5.309 1.00 0.00 H new ATOM 0 HG3 GLN A 40 0.115 6.217 -6.407 1.00 0.00 H new ATOM 0 HE21 GLN A 40 -3.472 6.773 -6.385 1.00 0.00 H new ATOM 0 HE22 GLN A 40 -3.471 7.671 -7.907 1.00 0.00 H new ATOM 605 N VAL A 41 0.118 4.424 -2.918 1.00 0.00 N ATOM 606 CA VAL A 41 -0.109 4.979 -1.568 1.00 0.00 C ATOM 607 C VAL A 41 0.000 6.508 -1.599 1.00 0.00 C ATOM 608 O VAL A 41 0.763 7.056 -2.392 1.00 0.00 O ATOM 609 CB VAL A 41 0.887 4.389 -0.547 1.00 0.00 C ATOM 610 CG1 VAL A 41 0.467 4.732 0.890 1.00 0.00 C ATOM 611 CG2 VAL A 41 0.967 2.857 -0.635 1.00 0.00 C ATOM 0 H VAL A 41 1.090 4.176 -3.102 1.00 0.00 H new ATOM 0 HA VAL A 41 -1.115 4.702 -1.253 1.00 0.00 H new ATOM 0 HB VAL A 41 1.856 4.826 -0.789 1.00 0.00 H new ATOM 0 HG11 VAL A 41 1.185 4.305 1.591 1.00 0.00 H new ATOM 0 HG12 VAL A 41 0.440 5.815 1.013 1.00 0.00 H new ATOM 0 HG13 VAL A 41 -0.522 4.320 1.088 1.00 0.00 H new ATOM 0 HG21 VAL A 41 1.680 2.487 0.102 1.00 0.00 H new ATOM 0 HG22 VAL A 41 -0.016 2.429 -0.436 1.00 0.00 H new ATOM 0 HG23 VAL A 41 1.293 2.566 -1.634 1.00 0.00 H new ATOM 621 N ASP A 42 -0.734 7.201 -0.729 1.00 0.00 N ATOM 622 CA ASP A 42 -0.681 8.656 -0.544 1.00 0.00 C ATOM 623 C ASP A 42 -0.596 9.011 0.954 1.00 0.00 C ATOM 624 O ASP A 42 -1.186 8.330 1.801 1.00 0.00 O ATOM 625 CB ASP A 42 -1.912 9.283 -1.219 1.00 0.00 C ATOM 626 CG ASP A 42 -1.873 10.820 -1.196 1.00 0.00 C ATOM 627 OD1 ASP A 42 -1.138 11.417 -2.018 1.00 0.00 O ATOM 628 OD2 ASP A 42 -2.591 11.431 -0.369 1.00 0.00 O ATOM 0 H ASP A 42 -1.408 6.751 -0.110 1.00 0.00 H new ATOM 0 HA ASP A 42 0.217 9.062 -1.011 1.00 0.00 H new ATOM 0 HB2 ASP A 42 -1.972 8.939 -2.252 1.00 0.00 H new ATOM 0 HB3 ASP A 42 -2.815 8.937 -0.715 1.00 0.00 H new ATOM 633 N PHE A 43 0.144 10.077 1.279 1.00 0.00 N ATOM 634 CA PHE A 43 0.423 10.532 2.651 1.00 0.00 C ATOM 635 C PHE A 43 0.110 12.034 2.804 1.00 0.00 C ATOM 636 O PHE A 43 0.370 12.799 1.869 1.00 0.00 O ATOM 637 CB PHE A 43 1.899 10.270 3.009 1.00 0.00 C ATOM 638 CG PHE A 43 2.457 8.951 2.510 1.00 0.00 C ATOM 639 CD1 PHE A 43 2.217 7.763 3.218 1.00 0.00 C ATOM 640 CD2 PHE A 43 3.183 8.908 1.307 1.00 0.00 C ATOM 641 CE1 PHE A 43 2.694 6.539 2.729 1.00 0.00 C ATOM 642 CE2 PHE A 43 3.658 7.684 0.806 1.00 0.00 C ATOM 643 CZ PHE A 43 3.415 6.500 1.521 1.00 0.00 C ATOM 0 H PHE A 43 0.581 10.668 0.572 1.00 0.00 H new ATOM 0 HA PHE A 43 -0.217 9.971 3.331 1.00 0.00 H new ATOM 0 HB2 PHE A 43 2.505 11.080 2.603 1.00 0.00 H new ATOM 0 HB3 PHE A 43 2.006 10.305 4.093 1.00 0.00 H new ATOM 0 HD1 PHE A 43 1.662 7.792 4.144 1.00 0.00 H new ATOM 0 HD2 PHE A 43 3.377 9.821 0.764 1.00 0.00 H new ATOM 0 HE1 PHE A 43 2.509 5.628 3.278 1.00 0.00 H new ATOM 0 HE2 PHE A 43 4.207 7.654 -0.124 1.00 0.00 H new ATOM 0 HZ PHE A 43 3.782 5.557 1.143 1.00 0.00 H new ATOM 653 N PRO A 44 -0.400 12.495 3.963 1.00 0.00 N ATOM 654 CA PRO A 44 -0.683 13.913 4.191 1.00 0.00 C ATOM 655 C PRO A 44 0.598 14.765 4.296 1.00 0.00 C ATOM 656 O PRO A 44 1.700 14.257 4.523 1.00 0.00 O ATOM 657 CB PRO A 44 -1.522 13.949 5.473 1.00 0.00 C ATOM 658 CG PRO A 44 -1.058 12.711 6.240 1.00 0.00 C ATOM 659 CD PRO A 44 -0.769 11.703 5.129 1.00 0.00 C ATOM 0 HA PRO A 44 -1.218 14.354 3.350 1.00 0.00 H new ATOM 0 HB2 PRO A 44 -1.347 14.862 6.042 1.00 0.00 H new ATOM 0 HB3 PRO A 44 -2.589 13.909 5.255 1.00 0.00 H new ATOM 0 HG2 PRO A 44 -0.171 12.917 6.838 1.00 0.00 H new ATOM 0 HG3 PRO A 44 -1.826 12.349 6.923 1.00 0.00 H new ATOM 0 HD2 PRO A 44 0.037 11.027 5.414 1.00 0.00 H new ATOM 0 HD3 PRO A 44 -1.644 11.087 4.922 1.00 0.00 H new ATOM 667 N GLY A 45 0.449 16.083 4.130 1.00 0.00 N ATOM 668 CA GLY A 45 1.526 17.087 4.203 1.00 0.00 C ATOM 669 C GLY A 45 2.360 17.265 2.920 1.00 0.00 C ATOM 670 O GLY A 45 2.992 18.311 2.751 1.00 0.00 O ATOM 0 H GLY A 45 -0.460 16.501 3.933 1.00 0.00 H new ATOM 0 HA2 GLY A 45 1.084 18.049 4.464 1.00 0.00 H new ATOM 0 HA3 GLY A 45 2.198 16.814 5.017 1.00 0.00 H new ATOM 674 N SER A 46 2.347 16.283 2.011 1.00 0.00 N ATOM 675 CA SER A 46 3.079 16.268 0.726 1.00 0.00 C ATOM 676 C SER A 46 2.286 15.515 -0.362 1.00 0.00 C ATOM 677 O SER A 46 1.146 15.102 -0.132 1.00 0.00 O ATOM 678 CB SER A 46 4.459 15.592 0.887 1.00 0.00 C ATOM 679 OG SER A 46 5.147 15.958 2.074 1.00 0.00 O ATOM 0 H SER A 46 1.801 15.433 2.152 1.00 0.00 H new ATOM 0 HA SER A 46 3.210 17.307 0.422 1.00 0.00 H new ATOM 0 HB2 SER A 46 4.326 14.510 0.876 1.00 0.00 H new ATOM 0 HB3 SER A 46 5.079 15.846 0.027 1.00 0.00 H new ATOM 0 HG SER A 46 6.009 15.493 2.109 1.00 0.00 H new ATOM 685 N ARG A 47 2.881 15.324 -1.552 1.00 0.00 N ATOM 686 CA ARG A 47 2.317 14.535 -2.671 1.00 0.00 C ATOM 687 C ARG A 47 3.140 13.266 -2.961 1.00 0.00 C ATOM 688 O ARG A 47 2.961 12.634 -4.001 1.00 0.00 O ATOM 689 CB ARG A 47 2.115 15.407 -3.928 1.00 0.00 C ATOM 690 CG ARG A 47 0.909 14.911 -4.754 1.00 0.00 C ATOM 691 CD ARG A 47 0.919 15.420 -6.201 1.00 0.00 C ATOM 692 NE ARG A 47 0.776 16.886 -6.287 1.00 0.00 N ATOM 693 CZ ARG A 47 -0.341 17.592 -6.255 1.00 0.00 C ATOM 694 NH1 ARG A 47 -1.512 17.038 -6.107 1.00 0.00 N ATOM 695 NH2 ARG A 47 -0.302 18.887 -6.376 1.00 0.00 N ATOM 0 H ARG A 47 3.793 15.724 -1.772 1.00 0.00 H new ATOM 0 HA ARG A 47 1.331 14.191 -2.360 1.00 0.00 H new ATOM 0 HB2 ARG A 47 1.958 16.445 -3.634 1.00 0.00 H new ATOM 0 HB3 ARG A 47 3.016 15.382 -4.541 1.00 0.00 H new ATOM 0 HG2 ARG A 47 0.903 13.821 -4.759 1.00 0.00 H new ATOM 0 HG3 ARG A 47 -0.013 15.232 -4.269 1.00 0.00 H new ATOM 0 HD2 ARG A 47 1.851 15.121 -6.681 1.00 0.00 H new ATOM 0 HD3 ARG A 47 0.108 14.946 -6.755 1.00 0.00 H new ATOM 0 HE ARG A 47 1.641 17.417 -6.382 1.00 0.00 H new ATOM 0 HH11 ARG A 47 -1.589 16.025 -6.011 1.00 0.00 H new ATOM 0 HH12 ARG A 47 -2.351 17.617 -6.087 1.00 0.00 H new ATOM 0 HH21 ARG A 47 0.593 19.361 -6.496 1.00 0.00 H new ATOM 0 HH22 ARG A 47 -1.166 19.428 -6.351 1.00 0.00 H new ATOM 709 N SER A 48 4.065 12.899 -2.066 1.00 0.00 N ATOM 710 CA SER A 48 4.856 11.662 -2.145 1.00 0.00 C ATOM 711 C SER A 48 3.947 10.440 -2.290 1.00 0.00 C ATOM 712 O SER A 48 2.919 10.339 -1.615 1.00 0.00 O ATOM 713 CB SER A 48 5.718 11.490 -0.885 1.00 0.00 C ATOM 714 OG SER A 48 6.871 12.312 -0.962 1.00 0.00 O ATOM 0 H SER A 48 4.290 13.465 -1.248 1.00 0.00 H new ATOM 0 HA SER A 48 5.499 11.740 -3.022 1.00 0.00 H new ATOM 0 HB2 SER A 48 5.137 11.749 -0.000 1.00 0.00 H new ATOM 0 HB3 SER A 48 6.014 10.446 -0.778 1.00 0.00 H new ATOM 0 HG SER A 48 7.411 12.195 -0.153 1.00 0.00 H new ATOM 720 N LYS A 49 4.346 9.503 -3.156 1.00 0.00 N ATOM 721 CA LYS A 49 3.657 8.224 -3.379 1.00 0.00 C ATOM 722 C LYS A 49 4.658 7.078 -3.331 1.00 0.00 C ATOM 723 O LYS A 49 5.776 7.198 -3.837 1.00 0.00 O ATOM 724 CB LYS A 49 2.856 8.239 -4.702 1.00 0.00 C ATOM 725 CG LYS A 49 1.945 9.476 -4.804 1.00 0.00 C ATOM 726 CD LYS A 49 0.830 9.410 -5.854 1.00 0.00 C ATOM 727 CE LYS A 49 1.375 9.305 -7.286 1.00 0.00 C ATOM 728 NZ LYS A 49 0.346 9.680 -8.291 1.00 0.00 N ATOM 0 H LYS A 49 5.177 9.614 -3.737 1.00 0.00 H new ATOM 0 HA LYS A 49 2.933 8.073 -2.579 1.00 0.00 H new ATOM 0 HB2 LYS A 49 3.547 8.225 -5.545 1.00 0.00 H new ATOM 0 HB3 LYS A 49 2.251 7.335 -4.771 1.00 0.00 H new ATOM 0 HG2 LYS A 49 1.488 9.646 -3.829 1.00 0.00 H new ATOM 0 HG3 LYS A 49 2.568 10.344 -5.020 1.00 0.00 H new ATOM 0 HD2 LYS A 49 0.192 8.551 -5.648 1.00 0.00 H new ATOM 0 HD3 LYS A 49 0.204 10.299 -5.771 1.00 0.00 H new ATOM 0 HE2 LYS A 49 2.244 9.954 -7.394 1.00 0.00 H new ATOM 0 HE3 LYS A 49 1.713 8.286 -7.474 1.00 0.00 H new ATOM 0 HZ1 LYS A 49 0.811 9.927 -9.188 1.00 0.00 H new ATOM 0 HZ2 LYS A 49 -0.298 8.878 -8.444 1.00 0.00 H new ATOM 0 HZ3 LYS A 49 -0.196 10.498 -7.945 1.00 0.00 H new ATOM 742 N ALA A 50 4.246 5.967 -2.730 1.00 0.00 N ATOM 743 CA ALA A 50 5.031 4.744 -2.609 1.00 0.00 C ATOM 744 C ALA A 50 4.326 3.624 -3.381 1.00 0.00 C ATOM 745 O ALA A 50 3.159 3.335 -3.118 1.00 0.00 O ATOM 746 CB ALA A 50 5.210 4.410 -1.126 1.00 0.00 C ATOM 0 H ALA A 50 3.325 5.891 -2.299 1.00 0.00 H new ATOM 0 HA ALA A 50 6.025 4.869 -3.040 1.00 0.00 H new ATOM 0 HB1 ALA A 50 5.796 3.496 -1.027 1.00 0.00 H new ATOM 0 HB2 ALA A 50 5.729 5.230 -0.628 1.00 0.00 H new ATOM 0 HB3 ALA A 50 4.233 4.266 -0.665 1.00 0.00 H new ATOM 752 N TYR A 51 5.005 3.028 -4.361 1.00 0.00 N ATOM 753 CA TYR A 51 4.474 1.945 -5.191 1.00 0.00 C ATOM 754 C TYR A 51 4.762 0.575 -4.558 1.00 0.00 C ATOM 755 O TYR A 51 5.876 0.055 -4.655 1.00 0.00 O ATOM 756 CB TYR A 51 5.101 2.046 -6.594 1.00 0.00 C ATOM 757 CG TYR A 51 4.703 3.278 -7.383 1.00 0.00 C ATOM 758 CD1 TYR A 51 3.375 3.437 -7.827 1.00 0.00 C ATOM 759 CD2 TYR A 51 5.667 4.260 -7.686 1.00 0.00 C ATOM 760 CE1 TYR A 51 3.011 4.572 -8.577 1.00 0.00 C ATOM 761 CE2 TYR A 51 5.305 5.399 -8.429 1.00 0.00 C ATOM 762 CZ TYR A 51 3.979 5.556 -8.883 1.00 0.00 C ATOM 763 OH TYR A 51 3.641 6.653 -9.616 1.00 0.00 O ATOM 0 H TYR A 51 5.960 3.290 -4.606 1.00 0.00 H new ATOM 0 HA TYR A 51 3.391 2.043 -5.268 1.00 0.00 H new ATOM 0 HB2 TYR A 51 6.186 2.032 -6.493 1.00 0.00 H new ATOM 0 HB3 TYR A 51 4.822 1.161 -7.165 1.00 0.00 H new ATOM 0 HD1 TYR A 51 2.635 2.687 -7.592 1.00 0.00 H new ATOM 0 HD2 TYR A 51 6.685 4.138 -7.347 1.00 0.00 H new ATOM 0 HE1 TYR A 51 1.993 4.691 -8.918 1.00 0.00 H new ATOM 0 HE2 TYR A 51 6.044 6.154 -8.652 1.00 0.00 H new ATOM 0 HH TYR A 51 4.428 7.225 -9.731 1.00 0.00 H new ATOM 773 N VAL A 52 3.769 -0.011 -3.883 1.00 0.00 N ATOM 774 CA VAL A 52 3.922 -1.295 -3.169 1.00 0.00 C ATOM 775 C VAL A 52 3.554 -2.480 -4.079 1.00 0.00 C ATOM 776 O VAL A 52 2.456 -2.472 -4.640 1.00 0.00 O ATOM 777 CB VAL A 52 3.061 -1.320 -1.899 1.00 0.00 C ATOM 778 CG1 VAL A 52 3.144 -2.688 -1.203 1.00 0.00 C ATOM 779 CG2 VAL A 52 3.477 -0.199 -0.928 1.00 0.00 C ATOM 0 H VAL A 52 2.833 0.387 -3.812 1.00 0.00 H new ATOM 0 HA VAL A 52 4.969 -1.391 -2.883 1.00 0.00 H new ATOM 0 HB VAL A 52 2.027 -1.150 -2.198 1.00 0.00 H new ATOM 0 HG11 VAL A 52 2.525 -2.678 -0.306 1.00 0.00 H new ATOM 0 HG12 VAL A 52 2.788 -3.463 -1.881 1.00 0.00 H new ATOM 0 HG13 VAL A 52 4.178 -2.894 -0.927 1.00 0.00 H new ATOM 0 HG21 VAL A 52 2.851 -0.239 -0.036 1.00 0.00 H new ATOM 0 HG22 VAL A 52 4.521 -0.332 -0.645 1.00 0.00 H new ATOM 0 HG23 VAL A 52 3.353 0.768 -1.415 1.00 0.00 H new ATOM 789 N PRO A 53 4.421 -3.503 -4.237 1.00 0.00 N ATOM 790 CA PRO A 53 4.159 -4.657 -5.102 1.00 0.00 C ATOM 791 C PRO A 53 2.998 -5.513 -4.585 1.00 0.00 C ATOM 792 O PRO A 53 2.974 -5.900 -3.417 1.00 0.00 O ATOM 793 CB PRO A 53 5.466 -5.462 -5.119 1.00 0.00 C ATOM 794 CG PRO A 53 6.127 -5.102 -3.790 1.00 0.00 C ATOM 795 CD PRO A 53 5.723 -3.644 -3.595 1.00 0.00 C ATOM 0 HA PRO A 53 3.862 -4.335 -6.100 1.00 0.00 H new ATOM 0 HB2 PRO A 53 5.276 -6.533 -5.195 1.00 0.00 H new ATOM 0 HB3 PRO A 53 6.094 -5.188 -5.966 1.00 0.00 H new ATOM 0 HG2 PRO A 53 5.769 -5.733 -2.976 1.00 0.00 H new ATOM 0 HG3 PRO A 53 7.210 -5.219 -3.832 1.00 0.00 H new ATOM 0 HD2 PRO A 53 5.666 -3.392 -2.536 1.00 0.00 H new ATOM 0 HD3 PRO A 53 6.455 -2.972 -4.043 1.00 0.00 H new ATOM 803 N VAL A 54 2.059 -5.872 -5.466 1.00 0.00 N ATOM 804 CA VAL A 54 0.929 -6.759 -5.124 1.00 0.00 C ATOM 805 C VAL A 54 1.334 -8.207 -4.802 1.00 0.00 C ATOM 806 O VAL A 54 0.600 -8.914 -4.111 1.00 0.00 O ATOM 807 CB VAL A 54 -0.140 -6.764 -6.233 1.00 0.00 C ATOM 808 CG1 VAL A 54 -0.727 -5.365 -6.456 1.00 0.00 C ATOM 809 CG2 VAL A 54 0.389 -7.274 -7.578 1.00 0.00 C ATOM 0 H VAL A 54 2.056 -5.559 -6.437 1.00 0.00 H new ATOM 0 HA VAL A 54 0.516 -6.334 -4.209 1.00 0.00 H new ATOM 0 HB VAL A 54 -0.910 -7.448 -5.877 1.00 0.00 H new ATOM 0 HG11 VAL A 54 -1.478 -5.407 -7.245 1.00 0.00 H new ATOM 0 HG12 VAL A 54 -1.189 -5.013 -5.534 1.00 0.00 H new ATOM 0 HG13 VAL A 54 0.068 -4.679 -6.748 1.00 0.00 H new ATOM 0 HG21 VAL A 54 -0.413 -7.252 -8.316 1.00 0.00 H new ATOM 0 HG22 VAL A 54 1.207 -6.636 -7.912 1.00 0.00 H new ATOM 0 HG23 VAL A 54 0.749 -8.296 -7.463 1.00 0.00 H new ATOM 819 N GLU A 55 2.498 -8.661 -5.281 1.00 0.00 N ATOM 820 CA GLU A 55 3.001 -10.034 -5.092 1.00 0.00 C ATOM 821 C GLU A 55 3.522 -10.270 -3.668 1.00 0.00 C ATOM 822 O GLU A 55 3.184 -11.272 -3.033 1.00 0.00 O ATOM 823 CB GLU A 55 4.138 -10.323 -6.090 1.00 0.00 C ATOM 824 CG GLU A 55 3.730 -10.236 -7.567 1.00 0.00 C ATOM 825 CD GLU A 55 2.951 -11.476 -8.061 1.00 0.00 C ATOM 826 OE1 GLU A 55 1.892 -11.821 -7.485 1.00 0.00 O ATOM 827 OE2 GLU A 55 3.390 -12.113 -9.050 1.00 0.00 O ATOM 0 H GLU A 55 3.133 -8.075 -5.823 1.00 0.00 H new ATOM 0 HA GLU A 55 2.161 -10.707 -5.265 1.00 0.00 H new ATOM 0 HB2 GLU A 55 4.950 -9.619 -5.909 1.00 0.00 H new ATOM 0 HB3 GLU A 55 4.531 -11.320 -5.894 1.00 0.00 H new ATOM 0 HG2 GLU A 55 3.116 -9.347 -7.715 1.00 0.00 H new ATOM 0 HG3 GLU A 55 4.625 -10.111 -8.177 1.00 0.00 H new ATOM 834 N ALA A 56 4.338 -9.338 -3.167 1.00 0.00 N ATOM 835 CA ALA A 56 4.898 -9.361 -1.815 1.00 0.00 C ATOM 836 C ALA A 56 4.793 -7.978 -1.134 1.00 0.00 C ATOM 837 O ALA A 56 5.814 -7.333 -0.875 1.00 0.00 O ATOM 838 CB ALA A 56 6.339 -9.889 -1.910 1.00 0.00 C ATOM 0 H ALA A 56 4.635 -8.525 -3.707 1.00 0.00 H new ATOM 0 HA ALA A 56 4.325 -10.030 -1.173 1.00 0.00 H new ATOM 0 HB1 ALA A 56 6.783 -9.917 -0.915 1.00 0.00 H new ATOM 0 HB2 ALA A 56 6.331 -10.894 -2.332 1.00 0.00 H new ATOM 0 HB3 ALA A 56 6.926 -9.231 -2.550 1.00 0.00 H new ATOM 844 N PRO A 57 3.580 -7.526 -0.757 1.00 0.00 N ATOM 845 CA PRO A 57 3.386 -6.202 -0.158 1.00 0.00 C ATOM 846 C PRO A 57 3.990 -6.109 1.251 1.00 0.00 C ATOM 847 O PRO A 57 4.440 -5.046 1.672 1.00 0.00 O ATOM 848 CB PRO A 57 1.873 -5.971 -0.184 1.00 0.00 C ATOM 849 CG PRO A 57 1.284 -7.381 -0.142 1.00 0.00 C ATOM 850 CD PRO A 57 2.299 -8.194 -0.944 1.00 0.00 C ATOM 0 HA PRO A 57 3.908 -5.422 -0.713 1.00 0.00 H new ATOM 0 HB2 PRO A 57 1.545 -5.376 0.668 1.00 0.00 H new ATOM 0 HB3 PRO A 57 1.566 -5.437 -1.083 1.00 0.00 H new ATOM 0 HG2 PRO A 57 1.187 -7.749 0.879 1.00 0.00 H new ATOM 0 HG3 PRO A 57 0.291 -7.418 -0.590 1.00 0.00 H new ATOM 0 HD2 PRO A 57 2.340 -9.225 -0.592 1.00 0.00 H new ATOM 0 HD3 PRO A 57 2.026 -8.229 -1.999 1.00 0.00 H new ATOM 858 N HIS A 58 4.068 -7.233 1.971 1.00 0.00 N ATOM 859 CA HIS A 58 4.714 -7.323 3.287 1.00 0.00 C ATOM 860 C HIS A 58 6.250 -7.217 3.212 1.00 0.00 C ATOM 861 O HIS A 58 6.876 -6.829 4.194 1.00 0.00 O ATOM 862 CB HIS A 58 4.271 -8.624 3.981 1.00 0.00 C ATOM 863 CG HIS A 58 4.595 -9.884 3.208 1.00 0.00 C ATOM 864 ND1 HIS A 58 5.837 -10.491 3.119 1.00 0.00 N ATOM 865 CD2 HIS A 58 3.705 -10.625 2.478 1.00 0.00 C ATOM 866 CE1 HIS A 58 5.705 -11.575 2.327 1.00 0.00 C ATOM 867 NE2 HIS A 58 4.419 -11.678 1.929 1.00 0.00 N ATOM 0 H HIS A 58 3.678 -8.120 1.652 1.00 0.00 H new ATOM 0 HA HIS A 58 4.392 -6.466 3.879 1.00 0.00 H new ATOM 0 HB2 HIS A 58 4.747 -8.680 4.960 1.00 0.00 H new ATOM 0 HB3 HIS A 58 3.195 -8.583 4.151 1.00 0.00 H new ATOM 0 HD2 HIS A 58 2.651 -10.427 2.354 1.00 0.00 H new ATOM 0 HE1 HIS A 58 6.501 -12.252 2.055 1.00 0.00 H new ATOM 0 HE2 HIS A 58 4.038 -12.407 1.326 1.00 0.00 H new ATOM 876 N SER A 59 6.867 -7.532 2.062 1.00 0.00 N ATOM 877 CA SER A 59 8.333 -7.546 1.871 1.00 0.00 C ATOM 878 C SER A 59 8.968 -6.160 2.055 1.00 0.00 C ATOM 879 O SER A 59 10.021 -6.032 2.683 1.00 0.00 O ATOM 880 CB SER A 59 8.676 -8.121 0.489 1.00 0.00 C ATOM 881 OG SER A 59 10.076 -8.272 0.321 1.00 0.00 O ATOM 0 H SER A 59 6.353 -7.790 1.219 1.00 0.00 H new ATOM 0 HA SER A 59 8.755 -8.186 2.646 1.00 0.00 H new ATOM 0 HB2 SER A 59 8.187 -9.087 0.365 1.00 0.00 H new ATOM 0 HB3 SER A 59 8.284 -7.463 -0.287 1.00 0.00 H new ATOM 0 HG SER A 59 10.261 -8.641 -0.568 1.00 0.00 H new ATOM 887 N VAL A 60 8.302 -5.104 1.567 1.00 0.00 N ATOM 888 CA VAL A 60 8.722 -3.699 1.755 1.00 0.00 C ATOM 889 C VAL A 60 8.527 -3.204 3.206 1.00 0.00 C ATOM 890 O VAL A 60 9.089 -2.179 3.596 1.00 0.00 O ATOM 891 CB VAL A 60 8.008 -2.793 0.722 1.00 0.00 C ATOM 892 CG1 VAL A 60 6.484 -2.771 0.891 1.00 0.00 C ATOM 893 CG2 VAL A 60 8.541 -1.357 0.690 1.00 0.00 C ATOM 0 H VAL A 60 7.444 -5.198 1.023 1.00 0.00 H new ATOM 0 HA VAL A 60 9.796 -3.644 1.577 1.00 0.00 H new ATOM 0 HB VAL A 60 8.242 -3.257 -0.236 1.00 0.00 H new ATOM 0 HG11 VAL A 60 6.044 -2.118 0.137 1.00 0.00 H new ATOM 0 HG12 VAL A 60 6.090 -3.780 0.772 1.00 0.00 H new ATOM 0 HG13 VAL A 60 6.233 -2.399 1.884 1.00 0.00 H new ATOM 0 HG21 VAL A 60 7.993 -0.782 -0.057 1.00 0.00 H new ATOM 0 HG22 VAL A 60 8.409 -0.898 1.670 1.00 0.00 H new ATOM 0 HG23 VAL A 60 9.600 -1.368 0.434 1.00 0.00 H new ATOM 903 N GLY A 61 7.763 -3.936 4.028 1.00 0.00 N ATOM 904 CA GLY A 61 7.427 -3.596 5.418 1.00 0.00 C ATOM 905 C GLY A 61 6.017 -3.015 5.623 1.00 0.00 C ATOM 906 O GLY A 61 5.748 -2.444 6.681 1.00 0.00 O ATOM 0 H GLY A 61 7.345 -4.818 3.731 1.00 0.00 H new ATOM 0 HA2 GLY A 61 7.527 -4.493 6.030 1.00 0.00 H new ATOM 0 HA3 GLY A 61 8.157 -2.876 5.787 1.00 0.00 H new ATOM 910 N LEU A 62 5.116 -3.131 4.636 1.00 0.00 N ATOM 911 CA LEU A 62 3.723 -2.671 4.735 1.00 0.00 C ATOM 912 C LEU A 62 2.902 -3.611 5.651 1.00 0.00 C ATOM 913 O LEU A 62 2.884 -4.827 5.438 1.00 0.00 O ATOM 914 CB LEU A 62 3.112 -2.583 3.316 1.00 0.00 C ATOM 915 CG LEU A 62 2.071 -1.461 3.122 1.00 0.00 C ATOM 916 CD1 LEU A 62 1.362 -1.590 1.776 1.00 0.00 C ATOM 917 CD2 LEU A 62 1.004 -1.425 4.196 1.00 0.00 C ATOM 0 H LEU A 62 5.338 -3.553 3.734 1.00 0.00 H new ATOM 0 HA LEU A 62 3.697 -1.679 5.186 1.00 0.00 H new ATOM 0 HB2 LEU A 62 3.919 -2.437 2.598 1.00 0.00 H new ATOM 0 HB3 LEU A 62 2.643 -3.538 3.079 1.00 0.00 H new ATOM 0 HG LEU A 62 2.649 -0.539 3.177 1.00 0.00 H new ATOM 0 HD11 LEU A 62 0.635 -0.785 1.669 1.00 0.00 H new ATOM 0 HD12 LEU A 62 2.095 -1.526 0.971 1.00 0.00 H new ATOM 0 HD13 LEU A 62 0.850 -2.551 1.725 1.00 0.00 H new ATOM 0 HD21 LEU A 62 0.309 -0.610 3.991 1.00 0.00 H new ATOM 0 HD22 LEU A 62 0.462 -2.371 4.203 1.00 0.00 H new ATOM 0 HD23 LEU A 62 1.471 -1.268 5.168 1.00 0.00 H new ATOM 929 N ARG A 63 2.208 -3.055 6.653 1.00 0.00 N ATOM 930 CA ARG A 63 1.282 -3.752 7.576 1.00 0.00 C ATOM 931 C ARG A 63 -0.023 -2.964 7.760 1.00 0.00 C ATOM 932 O ARG A 63 -0.052 -1.747 7.559 1.00 0.00 O ATOM 933 CB ARG A 63 1.973 -3.944 8.945 1.00 0.00 C ATOM 934 CG ARG A 63 3.027 -5.060 8.954 1.00 0.00 C ATOM 935 CD ARG A 63 3.837 -5.031 10.258 1.00 0.00 C ATOM 936 NE ARG A 63 5.060 -5.850 10.144 1.00 0.00 N ATOM 937 CZ ARG A 63 6.190 -5.697 10.812 1.00 0.00 C ATOM 938 NH1 ARG A 63 6.313 -4.840 11.787 1.00 0.00 N ATOM 939 NH2 ARG A 63 7.236 -6.410 10.507 1.00 0.00 N ATOM 0 H ARG A 63 2.276 -2.058 6.858 1.00 0.00 H new ATOM 0 HA ARG A 63 1.031 -4.721 7.144 1.00 0.00 H new ATOM 0 HB2 ARG A 63 2.447 -3.007 9.237 1.00 0.00 H new ATOM 0 HB3 ARG A 63 1.215 -4.166 9.696 1.00 0.00 H new ATOM 0 HG2 ARG A 63 2.539 -6.029 8.845 1.00 0.00 H new ATOM 0 HG3 ARG A 63 3.696 -4.942 8.102 1.00 0.00 H new ATOM 0 HD2 ARG A 63 4.106 -4.003 10.500 1.00 0.00 H new ATOM 0 HD3 ARG A 63 3.223 -5.401 11.079 1.00 0.00 H new ATOM 0 HE ARG A 63 5.029 -6.620 9.475 1.00 0.00 H new ATOM 0 HH11 ARG A 63 5.520 -4.258 12.058 1.00 0.00 H new ATOM 0 HH12 ARG A 63 7.202 -4.751 12.279 1.00 0.00 H new ATOM 0 HH21 ARG A 63 7.186 -7.091 9.749 1.00 0.00 H new ATOM 0 HH22 ARG A 63 8.106 -6.288 11.026 1.00 0.00 H new ATOM 953 N LYS A 64 -1.108 -3.640 8.155 1.00 0.00 N ATOM 954 CA LYS A 64 -2.393 -2.986 8.472 1.00 0.00 C ATOM 955 C LYS A 64 -2.282 -2.266 9.820 1.00 0.00 C ATOM 956 O LYS A 64 -1.801 -2.849 10.795 1.00 0.00 O ATOM 957 CB LYS A 64 -3.565 -3.992 8.506 1.00 0.00 C ATOM 958 CG LYS A 64 -4.232 -4.126 7.129 1.00 0.00 C ATOM 959 CD LYS A 64 -5.684 -4.622 7.200 1.00 0.00 C ATOM 960 CE LYS A 64 -6.316 -4.441 5.812 1.00 0.00 C ATOM 961 NZ LYS A 64 -7.789 -4.630 5.823 1.00 0.00 N ATOM 0 H LYS A 64 -1.125 -4.654 8.265 1.00 0.00 H new ATOM 0 HA LYS A 64 -2.605 -2.267 7.681 1.00 0.00 H new ATOM 0 HB2 LYS A 64 -3.200 -4.966 8.831 1.00 0.00 H new ATOM 0 HB3 LYS A 64 -4.303 -3.667 9.239 1.00 0.00 H new ATOM 0 HG2 LYS A 64 -4.211 -3.158 6.627 1.00 0.00 H new ATOM 0 HG3 LYS A 64 -3.650 -4.815 6.517 1.00 0.00 H new ATOM 0 HD2 LYS A 64 -5.715 -5.670 7.499 1.00 0.00 H new ATOM 0 HD3 LYS A 64 -6.242 -4.060 7.949 1.00 0.00 H new ATOM 0 HE2 LYS A 64 -6.085 -3.443 5.440 1.00 0.00 H new ATOM 0 HE3 LYS A 64 -5.868 -5.152 5.118 1.00 0.00 H new ATOM 0 HZ1 LYS A 64 -8.025 -5.544 5.387 1.00 0.00 H new ATOM 0 HZ2 LYS A 64 -8.134 -4.615 6.804 1.00 0.00 H new ATOM 0 HZ3 LYS A 64 -8.241 -3.863 5.285 1.00 0.00 H new ATOM 975 N ALA A 65 -2.704 -1.003 9.872 1.00 0.00 N ATOM 976 CA ALA A 65 -2.753 -0.240 11.118 1.00 0.00 C ATOM 977 C ALA A 65 -3.949 -0.702 11.980 1.00 0.00 C ATOM 978 O ALA A 65 -4.828 -1.433 11.510 1.00 0.00 O ATOM 979 CB ALA A 65 -2.836 1.252 10.781 1.00 0.00 C ATOM 0 H ALA A 65 -3.020 -0.482 9.054 1.00 0.00 H new ATOM 0 HA ALA A 65 -1.850 -0.414 11.703 1.00 0.00 H new ATOM 0 HB1 ALA A 65 -2.873 1.832 11.703 1.00 0.00 H new ATOM 0 HB2 ALA A 65 -1.959 1.544 10.204 1.00 0.00 H new ATOM 0 HB3 ALA A 65 -3.735 1.443 10.196 1.00 0.00 H new