USER MOD reduce.3.24.130724 H: found=0, std=0, add=490, rem=0, adj=17 USER MOD reduce.3.24.130724 removed 490 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 39 HIS :FLIP no HD1:sc= -3.67! F(o=-5.5,f=-3.7!) USER MOD Set 1.2: A 43 ASN :FLIP amide:sc= 0.0128 X(o=-3.7,f=-3.7) USER MOD Set 2.1: A 37 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Set 2.2: A 38 TYR OH : rot 180:sc= 0 USER MOD Set 3.1: A 28 LYS NZ :NH3+ -149:sc= 1.22 (180deg=0) USER MOD Set 3.2: A 59 TYR OH : rot 180:sc= 1.05 USER MOD Single : A 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 13 TYR OH : rot 120:sc= 0 USER MOD Single : A 21 THR OG1 : rot 180:sc= 0 USER MOD Single : A 23 THR OG1 : rot 180:sc= 0 USER MOD Single : A 29 LYS NZ :NH3+ -140:sc= 1.19 (180deg=0.787) USER MOD Single : A 31 TYR OH : rot 180:sc= 0 USER MOD Single : A 33 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 34 CYS SG : rot 83:sc= 0.195 USER MOD Single : A 42 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 45 SER OG : rot 180:sc= 0 USER MOD Single : A 51 LYS NZ :NH3+ -113:sc= -0.841 (180deg=-2.95!) USER MOD Single : A 53 LYS NZ :NH3+ -171:sc= 0 (180deg=-0.0608) USER MOD Single : A 56 SER OG : rot -14:sc= 1.03 USER MOD Single : A 63 SER OG : rot -29:sc= 0.254 USER MOD Single : A 67 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 71 TYR OH : rot -157:sc= 0.776 USER MOD ----------------------------------------------------------------- ATOM 147 N LYS A 11 -1.541 -6.511 -1.265 1.00 0.00 N ATOM 148 CA LYS A 11 -0.730 -5.311 -1.095 1.00 0.00 C ATOM 149 C LYS A 11 -1.022 -4.646 0.225 1.00 0.00 C ATOM 150 O LYS A 11 -0.123 -4.148 0.883 1.00 0.00 O ATOM 151 CB LYS A 11 -1.006 -4.322 -2.219 1.00 0.00 C ATOM 152 CG LYS A 11 -0.495 -4.763 -3.580 1.00 0.00 C ATOM 153 CD LYS A 11 -0.947 -3.810 -4.677 1.00 0.00 C ATOM 154 CE LYS A 11 -0.342 -2.426 -4.506 1.00 0.00 C ATOM 155 NZ LYS A 11 -0.778 -1.497 -5.575 1.00 0.00 N ATOM 0 HA LYS A 11 0.317 -5.613 -1.119 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -2.081 -4.155 -2.284 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -0.550 -3.365 -1.965 1.00 0.00 H new ATOM 0 HG2 LYS A 11 0.594 -4.811 -3.564 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -0.856 -5.768 -3.798 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -0.663 -4.213 -5.649 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -2.034 -3.735 -4.668 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -0.628 -2.022 -3.535 1.00 0.00 H new ATOM 0 HE3 LYS A 11 0.745 -2.502 -4.512 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -0.344 -0.564 -5.423 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 -0.483 -1.869 -6.500 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -1.814 -1.404 -5.553 1.00 0.00 H new ATOM 169 N PHE A 12 -2.272 -4.663 0.624 1.00 0.00 N ATOM 170 CA PHE A 12 -2.662 -4.033 1.861 1.00 0.00 C ATOM 171 C PHE A 12 -2.121 -4.796 3.066 1.00 0.00 C ATOM 172 O PHE A 12 -1.837 -4.200 4.108 1.00 0.00 O ATOM 173 CB PHE A 12 -4.168 -3.840 1.946 1.00 0.00 C ATOM 174 CG PHE A 12 -4.662 -2.671 1.133 1.00 0.00 C ATOM 175 CD1 PHE A 12 -4.111 -1.410 1.315 1.00 0.00 C ATOM 176 CD2 PHE A 12 -5.689 -2.817 0.222 1.00 0.00 C ATOM 177 CE1 PHE A 12 -4.573 -0.325 0.608 1.00 0.00 C ATOM 178 CE2 PHE A 12 -6.154 -1.730 -0.497 1.00 0.00 C ATOM 179 CZ PHE A 12 -5.593 -0.482 -0.299 1.00 0.00 C ATOM 0 H PHE A 12 -3.034 -5.106 0.111 1.00 0.00 H new ATOM 0 HA PHE A 12 -2.214 -3.039 1.876 1.00 0.00 H new ATOM 0 HB2 PHE A 12 -4.664 -4.748 1.604 1.00 0.00 H new ATOM 0 HB3 PHE A 12 -4.451 -3.695 2.989 1.00 0.00 H new ATOM 0 HD1 PHE A 12 -3.306 -1.279 2.023 1.00 0.00 H new ATOM 0 HD2 PHE A 12 -6.134 -3.789 0.069 1.00 0.00 H new ATOM 0 HE1 PHE A 12 -4.135 0.649 0.765 1.00 0.00 H new ATOM 0 HE2 PHE A 12 -6.954 -1.856 -1.212 1.00 0.00 H new ATOM 0 HZ PHE A 12 -5.956 0.369 -0.857 1.00 0.00 H new ATOM 189 N TYR A 13 -1.960 -6.114 2.918 1.00 0.00 N ATOM 190 CA TYR A 13 -1.395 -6.912 3.993 1.00 0.00 C ATOM 191 C TYR A 13 0.082 -6.570 4.119 1.00 0.00 C ATOM 192 O TYR A 13 0.599 -6.375 5.218 1.00 0.00 O ATOM 193 CB TYR A 13 -1.556 -8.414 3.727 1.00 0.00 C ATOM 194 CG TYR A 13 -2.988 -8.897 3.652 1.00 0.00 C ATOM 195 CD1 TYR A 13 -3.584 -9.142 2.432 1.00 0.00 C ATOM 196 CD2 TYR A 13 -3.735 -9.120 4.800 1.00 0.00 C ATOM 197 CE1 TYR A 13 -4.880 -9.596 2.345 1.00 0.00 C ATOM 198 CE2 TYR A 13 -5.038 -9.573 4.724 1.00 0.00 C ATOM 199 CZ TYR A 13 -5.604 -9.810 3.491 1.00 0.00 C ATOM 200 OH TYR A 13 -6.898 -10.259 3.404 1.00 0.00 O ATOM 0 H TYR A 13 -2.210 -6.637 2.079 1.00 0.00 H new ATOM 0 HA TYR A 13 -1.926 -6.684 4.917 1.00 0.00 H new ATOM 0 HB2 TYR A 13 -1.056 -8.658 2.790 1.00 0.00 H new ATOM 0 HB3 TYR A 13 -1.043 -8.965 4.515 1.00 0.00 H new ATOM 0 HD1 TYR A 13 -3.021 -8.974 1.526 1.00 0.00 H new ATOM 0 HD2 TYR A 13 -3.291 -8.937 5.767 1.00 0.00 H new ATOM 0 HE1 TYR A 13 -5.325 -9.783 1.379 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -5.609 -9.740 5.625 1.00 0.00 H new ATOM 0 HH TYR A 13 -6.978 -11.119 3.867 1.00 0.00 H new ATOM 210 N ASP A 14 0.745 -6.473 2.962 1.00 0.00 N ATOM 211 CA ASP A 14 2.156 -6.086 2.896 1.00 0.00 C ATOM 212 C ASP A 14 2.373 -4.714 3.477 1.00 0.00 C ATOM 213 O ASP A 14 3.313 -4.494 4.241 1.00 0.00 O ATOM 214 CB ASP A 14 2.641 -6.066 1.445 1.00 0.00 C ATOM 215 CG ASP A 14 2.793 -7.437 0.827 1.00 0.00 C ATOM 216 OD1 ASP A 14 3.735 -8.165 1.198 1.00 0.00 O ATOM 217 OD2 ASP A 14 1.985 -7.786 -0.049 1.00 0.00 O ATOM 0 H ASP A 14 0.322 -6.659 2.053 1.00 0.00 H new ATOM 0 HA ASP A 14 2.716 -6.822 3.473 1.00 0.00 H new ATOM 0 HB2 ASP A 14 1.939 -5.485 0.846 1.00 0.00 H new ATOM 0 HB3 ASP A 14 3.600 -5.551 1.401 1.00 0.00 H new ATOM 222 N ILE A 15 1.499 -3.791 3.117 1.00 0.00 N ATOM 223 CA ILE A 15 1.596 -2.424 3.588 1.00 0.00 C ATOM 224 C ILE A 15 1.472 -2.330 5.117 1.00 0.00 C ATOM 225 O ILE A 15 2.314 -1.707 5.771 1.00 0.00 O ATOM 226 CB ILE A 15 0.539 -1.535 2.890 1.00 0.00 C ATOM 227 CG1 ILE A 15 0.905 -1.335 1.412 1.00 0.00 C ATOM 228 CG2 ILE A 15 0.372 -0.193 3.598 1.00 0.00 C ATOM 229 CD1 ILE A 15 -0.191 -0.675 0.598 1.00 0.00 C ATOM 0 H ILE A 15 0.709 -3.967 2.496 1.00 0.00 H new ATOM 0 HA ILE A 15 2.588 -2.056 3.327 1.00 0.00 H new ATOM 0 HB ILE A 15 -0.421 -2.049 2.946 1.00 0.00 H new ATOM 0 HG12 ILE A 15 1.808 -0.728 1.349 1.00 0.00 H new ATOM 0 HG13 ILE A 15 1.141 -2.303 0.971 1.00 0.00 H new ATOM 0 HG21 ILE A 15 -0.379 0.402 3.078 1.00 0.00 H new ATOM 0 HG22 ILE A 15 0.052 -0.361 4.626 1.00 0.00 H new ATOM 0 HG23 ILE A 15 1.323 0.340 3.596 1.00 0.00 H new ATOM 0 HD11 ILE A 15 0.138 -0.566 -0.435 1.00 0.00 H new ATOM 0 HD12 ILE A 15 -1.089 -1.292 0.630 1.00 0.00 H new ATOM 0 HD13 ILE A 15 -0.411 0.308 1.014 1.00 0.00 H new ATOM 241 N LEU A 16 0.443 -2.958 5.681 1.00 0.00 N ATOM 242 CA LEU A 16 0.274 -2.973 7.138 1.00 0.00 C ATOM 243 C LEU A 16 1.349 -3.795 7.855 1.00 0.00 C ATOM 244 O LEU A 16 1.663 -3.532 9.019 1.00 0.00 O ATOM 245 CB LEU A 16 -1.125 -3.450 7.554 1.00 0.00 C ATOM 246 CG LEU A 16 -2.297 -2.521 7.210 1.00 0.00 C ATOM 247 CD1 LEU A 16 -3.605 -3.145 7.657 1.00 0.00 C ATOM 248 CD2 LEU A 16 -2.110 -1.157 7.862 1.00 0.00 C ATOM 0 H LEU A 16 -0.279 -3.458 5.163 1.00 0.00 H new ATOM 0 HA LEU A 16 0.390 -1.936 7.453 1.00 0.00 H new ATOM 0 HB2 LEU A 16 -1.308 -4.417 7.087 1.00 0.00 H new ATOM 0 HB3 LEU A 16 -1.123 -3.612 8.632 1.00 0.00 H new ATOM 0 HG LEU A 16 -2.324 -2.382 6.129 1.00 0.00 H new ATOM 0 HD11 LEU A 16 -4.430 -2.478 7.408 1.00 0.00 H new ATOM 0 HD12 LEU A 16 -3.745 -4.100 7.150 1.00 0.00 H new ATOM 0 HD13 LEU A 16 -3.581 -3.307 8.735 1.00 0.00 H new ATOM 0 HD21 LEU A 16 -2.951 -0.513 7.606 1.00 0.00 H new ATOM 0 HD22 LEU A 16 -2.060 -1.275 8.944 1.00 0.00 H new ATOM 0 HD23 LEU A 16 -1.185 -0.706 7.503 1.00 0.00 H new ATOM 260 N GLY A 17 1.916 -4.774 7.170 1.00 0.00 N ATOM 261 CA GLY A 17 2.915 -5.619 7.800 1.00 0.00 C ATOM 262 C GLY A 17 2.294 -6.856 8.410 1.00 0.00 C ATOM 263 O GLY A 17 2.893 -7.523 9.252 1.00 0.00 O ATOM 0 H GLY A 17 1.707 -5.000 6.198 1.00 0.00 H new ATOM 0 HA2 GLY A 17 3.662 -5.912 7.062 1.00 0.00 H new ATOM 0 HA3 GLY A 17 3.435 -5.054 8.573 1.00 0.00 H new ATOM 267 N VAL A 18 1.088 -7.145 7.984 1.00 0.00 N ATOM 268 CA VAL A 18 0.353 -8.300 8.457 1.00 0.00 C ATOM 269 C VAL A 18 0.337 -9.381 7.392 1.00 0.00 C ATOM 270 O VAL A 18 0.472 -9.086 6.206 1.00 0.00 O ATOM 271 CB VAL A 18 -1.102 -7.939 8.840 1.00 0.00 C ATOM 272 CG1 VAL A 18 -1.113 -6.996 10.015 1.00 0.00 C ATOM 273 CG2 VAL A 18 -1.841 -7.324 7.659 1.00 0.00 C ATOM 0 H VAL A 18 0.584 -6.585 7.296 1.00 0.00 H new ATOM 0 HA VAL A 18 0.860 -8.664 9.350 1.00 0.00 H new ATOM 0 HB VAL A 18 -1.618 -8.857 9.120 1.00 0.00 H new ATOM 0 HG11 VAL A 18 -2.143 -6.750 10.274 1.00 0.00 H new ATOM 0 HG12 VAL A 18 -0.628 -7.471 10.867 1.00 0.00 H new ATOM 0 HG13 VAL A 18 -0.577 -6.084 9.754 1.00 0.00 H new ATOM 0 HG21 VAL A 18 -2.861 -7.080 7.955 1.00 0.00 H new ATOM 0 HG22 VAL A 18 -1.328 -6.416 7.342 1.00 0.00 H new ATOM 0 HG23 VAL A 18 -1.864 -8.035 6.833 1.00 0.00 H new ATOM 283 N PRO A 19 0.198 -10.645 7.789 1.00 0.00 N ATOM 284 CA PRO A 19 0.121 -11.753 6.841 1.00 0.00 C ATOM 285 C PRO A 19 -1.188 -11.727 6.087 1.00 0.00 C ATOM 286 O PRO A 19 -2.128 -11.061 6.497 1.00 0.00 O ATOM 287 CB PRO A 19 0.169 -12.991 7.738 1.00 0.00 C ATOM 288 CG PRO A 19 -0.378 -12.525 9.035 1.00 0.00 C ATOM 289 CD PRO A 19 0.092 -11.107 9.191 1.00 0.00 C ATOM 0 HA PRO A 19 0.914 -11.719 6.094 1.00 0.00 H new ATOM 0 HB2 PRO A 19 -0.426 -13.805 7.325 1.00 0.00 H new ATOM 0 HB3 PRO A 19 1.187 -13.364 7.847 1.00 0.00 H new ATOM 0 HG2 PRO A 19 -1.467 -12.579 9.042 1.00 0.00 H new ATOM 0 HG3 PRO A 19 -0.022 -13.148 9.856 1.00 0.00 H new ATOM 0 HD2 PRO A 19 -0.615 -10.506 9.763 1.00 0.00 H new ATOM 0 HD3 PRO A 19 1.049 -11.052 9.709 1.00 0.00 H new ATOM 297 N VAL A 20 -1.253 -12.432 4.986 1.00 0.00 N ATOM 298 CA VAL A 20 -2.489 -12.542 4.236 1.00 0.00 C ATOM 299 C VAL A 20 -3.539 -13.199 5.135 1.00 0.00 C ATOM 300 O VAL A 20 -4.720 -12.862 5.108 1.00 0.00 O ATOM 301 CB VAL A 20 -2.293 -13.394 2.964 1.00 0.00 C ATOM 302 CG1 VAL A 20 -3.604 -13.560 2.208 1.00 0.00 C ATOM 303 CG2 VAL A 20 -1.223 -12.789 2.073 1.00 0.00 C ATOM 0 H VAL A 20 -0.466 -12.941 4.584 1.00 0.00 H new ATOM 0 HA VAL A 20 -2.811 -11.547 3.928 1.00 0.00 H new ATOM 0 HB VAL A 20 -1.959 -14.386 3.270 1.00 0.00 H new ATOM 0 HG11 VAL A 20 -3.436 -14.164 1.317 1.00 0.00 H new ATOM 0 HG12 VAL A 20 -4.334 -14.054 2.849 1.00 0.00 H new ATOM 0 HG13 VAL A 20 -3.982 -12.580 1.916 1.00 0.00 H new ATOM 0 HG21 VAL A 20 -1.100 -13.405 1.182 1.00 0.00 H new ATOM 0 HG22 VAL A 20 -1.520 -11.782 1.780 1.00 0.00 H new ATOM 0 HG23 VAL A 20 -0.279 -12.745 2.616 1.00 0.00 H new ATOM 313 N THR A 21 -3.061 -14.125 5.950 1.00 0.00 N ATOM 314 CA THR A 21 -3.890 -14.876 6.874 1.00 0.00 C ATOM 315 C THR A 21 -4.044 -14.108 8.213 1.00 0.00 C ATOM 316 O THR A 21 -4.360 -14.695 9.254 1.00 0.00 O ATOM 317 CB THR A 21 -3.243 -16.249 7.141 1.00 0.00 C ATOM 318 OG1 THR A 21 -2.744 -16.779 5.902 1.00 0.00 O ATOM 319 CG2 THR A 21 -4.253 -17.230 7.722 1.00 0.00 C ATOM 0 H THR A 21 -2.074 -14.378 5.988 1.00 0.00 H new ATOM 0 HA THR A 21 -4.877 -15.011 6.432 1.00 0.00 H new ATOM 0 HB THR A 21 -2.435 -16.115 7.860 1.00 0.00 H new ATOM 0 HG1 THR A 21 -2.329 -17.652 6.063 1.00 0.00 H new ATOM 0 HG21 THR A 21 -3.767 -18.190 7.900 1.00 0.00 H new ATOM 0 HG22 THR A 21 -4.640 -16.839 8.663 1.00 0.00 H new ATOM 0 HG23 THR A 21 -5.075 -17.364 7.019 1.00 0.00 H new ATOM 327 N ALA A 22 -3.827 -12.797 8.171 1.00 0.00 N ATOM 328 CA ALA A 22 -3.891 -11.959 9.364 1.00 0.00 C ATOM 329 C ALA A 22 -5.251 -11.969 10.014 1.00 0.00 C ATOM 330 O ALA A 22 -6.285 -12.105 9.352 1.00 0.00 O ATOM 331 CB ALA A 22 -3.507 -10.530 9.038 1.00 0.00 C ATOM 0 H ALA A 22 -3.603 -12.288 7.316 1.00 0.00 H new ATOM 0 HA ALA A 22 -3.180 -12.385 10.071 1.00 0.00 H new ATOM 0 HB1 ALA A 22 -3.562 -9.923 9.942 1.00 0.00 H new ATOM 0 HB2 ALA A 22 -2.490 -10.507 8.646 1.00 0.00 H new ATOM 0 HB3 ALA A 22 -4.193 -10.130 8.291 1.00 0.00 H new ATOM 337 N THR A 23 -5.238 -11.838 11.313 1.00 0.00 N ATOM 338 CA THR A 23 -6.441 -11.744 12.083 1.00 0.00 C ATOM 339 C THR A 23 -6.798 -10.282 12.279 1.00 0.00 C ATOM 340 O THR A 23 -5.970 -9.400 12.017 1.00 0.00 O ATOM 341 CB THR A 23 -6.272 -12.427 13.457 1.00 0.00 C ATOM 342 OG1 THR A 23 -5.191 -11.810 14.181 1.00 0.00 O ATOM 343 CG2 THR A 23 -5.988 -13.911 13.288 1.00 0.00 C ATOM 0 H THR A 23 -4.383 -11.794 11.868 1.00 0.00 H new ATOM 0 HA THR A 23 -7.240 -12.253 11.545 1.00 0.00 H new ATOM 0 HB THR A 23 -7.200 -12.309 14.016 1.00 0.00 H new ATOM 0 HG1 THR A 23 -5.090 -12.247 15.053 1.00 0.00 H new ATOM 0 HG21 THR A 23 -5.872 -14.373 14.268 1.00 0.00 H new ATOM 0 HG22 THR A 23 -6.817 -14.382 12.760 1.00 0.00 H new ATOM 0 HG23 THR A 23 -5.071 -14.043 12.714 1.00 0.00 H new ATOM 351 N ASP A 24 -8.007 -10.020 12.750 1.00 0.00 N ATOM 352 CA ASP A 24 -8.455 -8.667 13.013 1.00 0.00 C ATOM 353 C ASP A 24 -7.520 -7.994 14.004 1.00 0.00 C ATOM 354 O ASP A 24 -7.237 -6.807 13.884 1.00 0.00 O ATOM 355 CB ASP A 24 -9.875 -8.680 13.586 1.00 0.00 C ATOM 356 CG ASP A 24 -10.932 -9.113 12.587 1.00 0.00 C ATOM 357 OD1 ASP A 24 -10.832 -10.237 12.043 1.00 0.00 O ATOM 358 OD2 ASP A 24 -11.891 -8.349 12.377 1.00 0.00 O ATOM 0 H ASP A 24 -8.701 -10.738 12.959 1.00 0.00 H new ATOM 0 HA ASP A 24 -8.452 -8.113 12.075 1.00 0.00 H new ATOM 0 HB2 ASP A 24 -9.904 -9.350 14.446 1.00 0.00 H new ATOM 0 HB3 ASP A 24 -10.119 -7.682 13.951 1.00 0.00 H new ATOM 363 N VAL A 25 -7.028 -8.765 14.974 1.00 0.00 N ATOM 364 CA VAL A 25 -6.120 -8.239 15.987 1.00 0.00 C ATOM 365 C VAL A 25 -4.835 -7.704 15.347 1.00 0.00 C ATOM 366 O VAL A 25 -4.417 -6.581 15.635 1.00 0.00 O ATOM 367 CB VAL A 25 -5.764 -9.321 17.036 1.00 0.00 C ATOM 368 CG1 VAL A 25 -4.654 -8.841 17.962 1.00 0.00 C ATOM 369 CG2 VAL A 25 -6.995 -9.701 17.843 1.00 0.00 C ATOM 0 H VAL A 25 -7.245 -9.756 15.077 1.00 0.00 H new ATOM 0 HA VAL A 25 -6.635 -7.420 16.489 1.00 0.00 H new ATOM 0 HB VAL A 25 -5.405 -10.202 16.504 1.00 0.00 H new ATOM 0 HG11 VAL A 25 -4.424 -9.620 18.689 1.00 0.00 H new ATOM 0 HG12 VAL A 25 -3.763 -8.617 17.376 1.00 0.00 H new ATOM 0 HG13 VAL A 25 -4.980 -7.942 18.485 1.00 0.00 H new ATOM 0 HG21 VAL A 25 -6.729 -10.462 18.576 1.00 0.00 H new ATOM 0 HG22 VAL A 25 -7.379 -8.820 18.358 1.00 0.00 H new ATOM 0 HG23 VAL A 25 -7.761 -10.093 17.175 1.00 0.00 H new ATOM 379 N GLU A 26 -4.224 -8.498 14.455 1.00 0.00 N ATOM 380 CA GLU A 26 -3.018 -8.063 13.745 1.00 0.00 C ATOM 381 C GLU A 26 -3.311 -6.846 12.910 1.00 0.00 C ATOM 382 O GLU A 26 -2.503 -5.931 12.823 1.00 0.00 O ATOM 383 CB GLU A 26 -2.457 -9.185 12.870 1.00 0.00 C ATOM 384 CG GLU A 26 -1.854 -10.314 13.668 1.00 0.00 C ATOM 385 CD GLU A 26 -0.751 -9.831 14.589 1.00 0.00 C ATOM 386 OE1 GLU A 26 0.204 -9.181 14.102 1.00 0.00 O ATOM 387 OE2 GLU A 26 -0.835 -10.090 15.800 1.00 0.00 O ATOM 0 H GLU A 26 -4.543 -9.436 14.212 1.00 0.00 H new ATOM 0 HA GLU A 26 -2.264 -7.806 14.489 1.00 0.00 H new ATOM 0 HB2 GLU A 26 -3.254 -9.579 12.240 1.00 0.00 H new ATOM 0 HB3 GLU A 26 -1.699 -8.773 12.204 1.00 0.00 H new ATOM 0 HG2 GLU A 26 -2.633 -10.798 14.257 1.00 0.00 H new ATOM 0 HG3 GLU A 26 -1.455 -11.066 12.988 1.00 0.00 H new ATOM 394 N ILE A 27 -4.474 -6.841 12.324 1.00 0.00 N ATOM 395 CA ILE A 27 -4.917 -5.751 11.498 1.00 0.00 C ATOM 396 C ILE A 27 -5.033 -4.447 12.317 1.00 0.00 C ATOM 397 O ILE A 27 -4.588 -3.383 11.877 1.00 0.00 O ATOM 398 CB ILE A 27 -6.256 -6.121 10.822 1.00 0.00 C ATOM 399 CG1 ILE A 27 -6.004 -7.232 9.790 1.00 0.00 C ATOM 400 CG2 ILE A 27 -6.894 -4.901 10.167 1.00 0.00 C ATOM 401 CD1 ILE A 27 -7.256 -7.888 9.264 1.00 0.00 C ATOM 0 H ILE A 27 -5.149 -7.601 12.406 1.00 0.00 H new ATOM 0 HA ILE A 27 -4.177 -5.572 10.718 1.00 0.00 H new ATOM 0 HB ILE A 27 -6.953 -6.482 11.578 1.00 0.00 H new ATOM 0 HG12 ILE A 27 -5.448 -6.813 8.951 1.00 0.00 H new ATOM 0 HG13 ILE A 27 -5.371 -7.995 10.243 1.00 0.00 H new ATOM 0 HG21 ILE A 27 -7.835 -5.190 9.699 1.00 0.00 H new ATOM 0 HG22 ILE A 27 -7.084 -4.139 10.923 1.00 0.00 H new ATOM 0 HG23 ILE A 27 -6.220 -4.500 9.410 1.00 0.00 H new ATOM 0 HD11 ILE A 27 -6.987 -8.659 8.542 1.00 0.00 H new ATOM 0 HD12 ILE A 27 -7.805 -8.340 10.090 1.00 0.00 H new ATOM 0 HD13 ILE A 27 -7.883 -7.140 8.779 1.00 0.00 H new ATOM 413 N LYS A 28 -5.613 -4.550 13.512 1.00 0.00 N ATOM 414 CA LYS A 28 -5.775 -3.403 14.408 1.00 0.00 C ATOM 415 C LYS A 28 -4.412 -2.838 14.815 1.00 0.00 C ATOM 416 O LYS A 28 -4.161 -1.647 14.680 1.00 0.00 O ATOM 417 CB LYS A 28 -6.506 -3.851 15.691 1.00 0.00 C ATOM 418 CG LYS A 28 -7.945 -4.308 15.495 1.00 0.00 C ATOM 419 CD LYS A 28 -8.878 -3.157 15.186 1.00 0.00 C ATOM 420 CE LYS A 28 -9.095 -2.269 16.404 1.00 0.00 C ATOM 421 NZ LYS A 28 -10.113 -1.221 16.147 1.00 0.00 N ATOM 0 H LYS A 28 -5.982 -5.424 13.886 1.00 0.00 H new ATOM 0 HA LYS A 28 -6.347 -2.639 13.881 1.00 0.00 H new ATOM 0 HB2 LYS A 28 -5.942 -4.666 16.145 1.00 0.00 H new ATOM 0 HB3 LYS A 28 -6.498 -3.024 16.401 1.00 0.00 H new ATOM 0 HG2 LYS A 28 -7.986 -5.033 14.683 1.00 0.00 H new ATOM 0 HG3 LYS A 28 -8.287 -4.818 16.395 1.00 0.00 H new ATOM 0 HD2 LYS A 28 -8.466 -2.563 14.370 1.00 0.00 H new ATOM 0 HD3 LYS A 28 -9.837 -3.547 14.844 1.00 0.00 H new ATOM 0 HE2 LYS A 28 -9.409 -2.882 17.249 1.00 0.00 H new ATOM 0 HE3 LYS A 28 -8.152 -1.799 16.684 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 -9.887 -0.373 16.706 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 -10.114 -0.979 15.136 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 -11.052 -1.575 16.419 1.00 0.00 H new ATOM 435 N LYS A 29 -3.528 -3.723 15.268 1.00 0.00 N ATOM 436 CA LYS A 29 -2.208 -3.322 15.758 1.00 0.00 C ATOM 437 C LYS A 29 -1.317 -2.812 14.643 1.00 0.00 C ATOM 438 O LYS A 29 -0.532 -1.895 14.842 1.00 0.00 O ATOM 439 CB LYS A 29 -1.540 -4.465 16.548 1.00 0.00 C ATOM 440 CG LYS A 29 -1.439 -5.779 15.791 1.00 0.00 C ATOM 441 CD LYS A 29 -1.026 -6.925 16.706 1.00 0.00 C ATOM 442 CE LYS A 29 0.466 -6.934 16.992 1.00 0.00 C ATOM 443 NZ LYS A 29 1.256 -7.302 15.789 1.00 0.00 N ATOM 0 H LYS A 29 -3.701 -4.727 15.307 1.00 0.00 H new ATOM 0 HA LYS A 29 -2.355 -2.488 16.444 1.00 0.00 H new ATOM 0 HB2 LYS A 29 -0.538 -4.151 16.840 1.00 0.00 H new ATOM 0 HB3 LYS A 29 -2.102 -4.632 17.467 1.00 0.00 H new ATOM 0 HG2 LYS A 29 -2.400 -6.009 15.331 1.00 0.00 H new ATOM 0 HG3 LYS A 29 -0.714 -5.679 14.983 1.00 0.00 H new ATOM 0 HD2 LYS A 29 -1.572 -6.850 17.646 1.00 0.00 H new ATOM 0 HD3 LYS A 29 -1.310 -7.872 16.247 1.00 0.00 H new ATOM 0 HE2 LYS A 29 0.775 -5.949 17.342 1.00 0.00 H new ATOM 0 HE3 LYS A 29 0.678 -7.639 17.796 1.00 0.00 H new ATOM 0 HZ1 LYS A 29 2.040 -7.926 16.066 1.00 0.00 H new ATOM 0 HZ2 LYS A 29 0.644 -7.797 15.109 1.00 0.00 H new ATOM 0 HZ3 LYS A 29 1.638 -6.441 15.348 1.00 0.00 H new ATOM 457 N ALA A 30 -1.432 -3.409 13.483 1.00 0.00 N ATOM 458 CA ALA A 30 -0.687 -2.969 12.326 1.00 0.00 C ATOM 459 C ALA A 30 -1.100 -1.579 11.942 1.00 0.00 C ATOM 460 O ALA A 30 -0.270 -0.746 11.602 1.00 0.00 O ATOM 461 CB ALA A 30 -0.877 -3.910 11.168 1.00 0.00 C ATOM 0 H ALA A 30 -2.041 -4.210 13.313 1.00 0.00 H new ATOM 0 HA ALA A 30 0.372 -2.965 12.586 1.00 0.00 H new ATOM 0 HB1 ALA A 30 -0.305 -3.553 10.312 1.00 0.00 H new ATOM 0 HB2 ALA A 30 -0.530 -4.905 11.447 1.00 0.00 H new ATOM 0 HB3 ALA A 30 -1.934 -3.954 10.905 1.00 0.00 H new ATOM 467 N TYR A 31 -2.399 -1.333 11.995 1.00 0.00 N ATOM 468 CA TYR A 31 -2.931 -0.021 11.742 1.00 0.00 C ATOM 469 C TYR A 31 -2.404 0.943 12.776 1.00 0.00 C ATOM 470 O TYR A 31 -1.944 2.037 12.450 1.00 0.00 O ATOM 471 CB TYR A 31 -4.458 -0.038 11.755 1.00 0.00 C ATOM 472 CG TYR A 31 -5.071 1.347 11.695 1.00 0.00 C ATOM 473 CD1 TYR A 31 -5.077 2.076 10.515 1.00 0.00 C ATOM 474 CD2 TYR A 31 -5.640 1.923 12.825 1.00 0.00 C ATOM 475 CE1 TYR A 31 -5.632 3.341 10.461 1.00 0.00 C ATOM 476 CE2 TYR A 31 -6.196 3.184 12.778 1.00 0.00 C ATOM 477 CZ TYR A 31 -6.189 3.889 11.594 1.00 0.00 C ATOM 478 OH TYR A 31 -6.741 5.150 11.546 1.00 0.00 O ATOM 0 H TYR A 31 -3.103 -2.038 12.214 1.00 0.00 H new ATOM 0 HA TYR A 31 -2.611 0.303 10.752 1.00 0.00 H new ATOM 0 HB2 TYR A 31 -4.816 -0.624 10.908 1.00 0.00 H new ATOM 0 HB3 TYR A 31 -4.802 -0.542 12.659 1.00 0.00 H new ATOM 0 HD1 TYR A 31 -4.641 1.649 9.624 1.00 0.00 H new ATOM 0 HD2 TYR A 31 -5.647 1.374 13.755 1.00 0.00 H new ATOM 0 HE1 TYR A 31 -5.629 3.896 9.535 1.00 0.00 H new ATOM 0 HE2 TYR A 31 -6.635 3.617 13.665 1.00 0.00 H new ATOM 0 HH TYR A 31 -7.092 5.387 12.430 1.00 0.00 H new ATOM 488 N ARG A 32 -2.464 0.511 14.027 1.00 0.00 N ATOM 489 CA ARG A 32 -2.018 1.317 15.147 1.00 0.00 C ATOM 490 C ARG A 32 -0.563 1.684 15.002 1.00 0.00 C ATOM 491 O ARG A 32 -0.200 2.837 15.158 1.00 0.00 O ATOM 492 CB ARG A 32 -2.184 0.524 16.439 1.00 0.00 C ATOM 493 CG ARG A 32 -3.616 0.270 16.830 1.00 0.00 C ATOM 494 CD ARG A 32 -4.273 1.536 17.335 1.00 0.00 C ATOM 495 NE ARG A 32 -5.665 1.319 17.731 1.00 0.00 N ATOM 496 CZ ARG A 32 -6.074 1.041 18.974 1.00 0.00 C ATOM 497 NH1 ARG A 32 -5.201 0.984 19.977 1.00 0.00 N ATOM 498 NH2 ARG A 32 -7.361 0.839 19.214 1.00 0.00 N ATOM 0 H ARG A 32 -2.823 -0.407 14.291 1.00 0.00 H new ATOM 0 HA ARG A 32 -2.618 2.227 15.170 1.00 0.00 H new ATOM 0 HB2 ARG A 32 -1.673 -0.433 16.332 1.00 0.00 H new ATOM 0 HB3 ARG A 32 -1.689 1.061 17.248 1.00 0.00 H new ATOM 0 HG2 ARG A 32 -4.168 -0.113 15.972 1.00 0.00 H new ATOM 0 HG3 ARG A 32 -3.655 -0.497 17.603 1.00 0.00 H new ATOM 0 HD2 ARG A 32 -3.711 1.920 18.186 1.00 0.00 H new ATOM 0 HD3 ARG A 32 -4.233 2.299 16.557 1.00 0.00 H new ATOM 0 HE ARG A 32 -6.377 1.385 17.004 1.00 0.00 H new ATOM 0 HH11 ARG A 32 -4.211 1.153 19.801 1.00 0.00 H new ATOM 0 HH12 ARG A 32 -5.522 0.771 20.921 1.00 0.00 H new ATOM 0 HH21 ARG A 32 -8.037 0.896 18.452 1.00 0.00 H new ATOM 0 HH22 ARG A 32 -7.676 0.627 20.161 1.00 0.00 H new ATOM 512 N LYS A 33 0.262 0.718 14.662 1.00 0.00 N ATOM 513 CA LYS A 33 1.674 0.986 14.538 1.00 0.00 C ATOM 514 C LYS A 33 1.950 1.821 13.305 1.00 0.00 C ATOM 515 O LYS A 33 2.680 2.774 13.376 1.00 0.00 O ATOM 516 CB LYS A 33 2.495 -0.312 14.531 1.00 0.00 C ATOM 517 CG LYS A 33 2.433 -1.096 13.239 1.00 0.00 C ATOM 518 CD LYS A 33 3.221 -2.388 13.330 1.00 0.00 C ATOM 519 CE LYS A 33 3.173 -3.163 12.022 1.00 0.00 C ATOM 520 NZ LYS A 33 3.939 -4.430 12.102 1.00 0.00 N ATOM 0 H LYS A 33 -0.016 -0.244 14.470 1.00 0.00 H new ATOM 0 HA LYS A 33 1.986 1.558 15.412 1.00 0.00 H new ATOM 0 HB2 LYS A 33 3.536 -0.068 14.741 1.00 0.00 H new ATOM 0 HB3 LYS A 33 2.147 -0.950 15.343 1.00 0.00 H new ATOM 0 HG2 LYS A 33 1.394 -1.320 12.998 1.00 0.00 H new ATOM 0 HG3 LYS A 33 2.825 -0.487 12.424 1.00 0.00 H new ATOM 0 HD2 LYS A 33 4.257 -2.166 13.585 1.00 0.00 H new ATOM 0 HD3 LYS A 33 2.820 -3.004 14.134 1.00 0.00 H new ATOM 0 HE2 LYS A 33 2.136 -3.381 11.767 1.00 0.00 H new ATOM 0 HE3 LYS A 33 3.575 -2.545 11.219 1.00 0.00 H new ATOM 0 HZ1 LYS A 33 3.882 -4.928 11.191 1.00 0.00 H new ATOM 0 HZ2 LYS A 33 4.934 -4.221 12.320 1.00 0.00 H new ATOM 0 HZ3 LYS A 33 3.539 -5.031 12.851 1.00 0.00 H new ATOM 534 N CYS A 34 1.317 1.494 12.189 1.00 0.00 N ATOM 535 CA CYS A 34 1.567 2.240 10.958 1.00 0.00 C ATOM 536 C CYS A 34 1.164 3.706 11.105 1.00 0.00 C ATOM 537 O CYS A 34 1.918 4.610 10.732 1.00 0.00 O ATOM 538 CB CYS A 34 0.828 1.604 9.783 1.00 0.00 C ATOM 539 SG CYS A 34 1.486 -0.006 9.288 1.00 0.00 S ATOM 0 H CYS A 34 0.641 0.735 12.106 1.00 0.00 H new ATOM 0 HA CYS A 34 2.638 2.202 10.761 1.00 0.00 H new ATOM 0 HB2 CYS A 34 -0.224 1.490 10.047 1.00 0.00 H new ATOM 0 HB3 CYS A 34 0.871 2.281 8.930 1.00 0.00 H new ATOM 0 HG CYS A 34 0.989 -0.932 10.054 1.00 0.00 H new ATOM 545 N ALA A 35 -0.008 3.936 11.674 1.00 0.00 N ATOM 546 CA ALA A 35 -0.498 5.288 11.861 1.00 0.00 C ATOM 547 C ALA A 35 0.303 6.037 12.926 1.00 0.00 C ATOM 548 O ALA A 35 0.707 7.156 12.714 1.00 0.00 O ATOM 549 CB ALA A 35 -1.969 5.259 12.239 1.00 0.00 C ATOM 0 H ALA A 35 -0.634 3.206 12.013 1.00 0.00 H new ATOM 0 HA ALA A 35 -0.375 5.821 10.918 1.00 0.00 H new ATOM 0 HB1 ALA A 35 -2.329 6.278 12.378 1.00 0.00 H new ATOM 0 HB2 ALA A 35 -2.539 4.777 11.445 1.00 0.00 H new ATOM 0 HB3 ALA A 35 -2.095 4.700 13.166 1.00 0.00 H new ATOM 555 N LEU A 36 0.531 5.398 14.066 1.00 0.00 N ATOM 556 CA LEU A 36 1.274 6.030 15.154 1.00 0.00 C ATOM 557 C LEU A 36 2.720 6.307 14.775 1.00 0.00 C ATOM 558 O LEU A 36 3.273 7.336 15.132 1.00 0.00 O ATOM 559 CB LEU A 36 1.206 5.195 16.431 1.00 0.00 C ATOM 560 CG LEU A 36 -0.163 5.135 17.118 1.00 0.00 C ATOM 561 CD1 LEU A 36 -0.141 4.139 18.264 1.00 0.00 C ATOM 562 CD2 LEU A 36 -0.574 6.515 17.619 1.00 0.00 C ATOM 0 H LEU A 36 0.215 4.448 14.263 1.00 0.00 H new ATOM 0 HA LEU A 36 0.794 6.990 15.344 1.00 0.00 H new ATOM 0 HB2 LEU A 36 1.517 4.178 16.194 1.00 0.00 H new ATOM 0 HB3 LEU A 36 1.931 5.593 17.141 1.00 0.00 H new ATOM 0 HG LEU A 36 -0.899 4.802 16.386 1.00 0.00 H new ATOM 0 HD11 LEU A 36 -1.121 4.110 18.740 1.00 0.00 H new ATOM 0 HD12 LEU A 36 0.106 3.149 17.881 1.00 0.00 H new ATOM 0 HD13 LEU A 36 0.608 4.442 18.995 1.00 0.00 H new ATOM 0 HD21 LEU A 36 -1.548 6.451 18.103 1.00 0.00 H new ATOM 0 HD22 LEU A 36 0.164 6.877 18.335 1.00 0.00 H new ATOM 0 HD23 LEU A 36 -0.632 7.205 16.777 1.00 0.00 H new ATOM 574 N LYS A 37 3.325 5.386 14.069 1.00 0.00 N ATOM 575 CA LYS A 37 4.705 5.539 13.649 1.00 0.00 C ATOM 576 C LYS A 37 4.890 6.683 12.644 1.00 0.00 C ATOM 577 O LYS A 37 5.884 7.388 12.697 1.00 0.00 O ATOM 578 CB LYS A 37 5.236 4.231 13.051 1.00 0.00 C ATOM 579 CG LYS A 37 5.437 3.110 14.069 1.00 0.00 C ATOM 580 CD LYS A 37 5.772 1.795 13.388 1.00 0.00 C ATOM 581 CE LYS A 37 7.101 1.879 12.641 1.00 0.00 C ATOM 582 NZ LYS A 37 7.474 0.592 12.009 1.00 0.00 N ATOM 0 H LYS A 37 2.885 4.516 13.769 1.00 0.00 H new ATOM 0 HA LYS A 37 5.277 5.791 14.542 1.00 0.00 H new ATOM 0 HB2 LYS A 37 4.542 3.888 12.283 1.00 0.00 H new ATOM 0 HB3 LYS A 37 6.186 4.431 12.556 1.00 0.00 H new ATOM 0 HG2 LYS A 37 6.239 3.380 14.756 1.00 0.00 H new ATOM 0 HG3 LYS A 37 4.532 2.992 14.666 1.00 0.00 H new ATOM 0 HD2 LYS A 37 5.820 1.000 14.132 1.00 0.00 H new ATOM 0 HD3 LYS A 37 4.977 1.531 12.691 1.00 0.00 H new ATOM 0 HE2 LYS A 37 7.036 2.652 11.875 1.00 0.00 H new ATOM 0 HE3 LYS A 37 7.886 2.182 13.334 1.00 0.00 H new ATOM 0 HZ1 LYS A 37 8.383 0.699 11.514 1.00 0.00 H new ATOM 0 HZ2 LYS A 37 7.562 -0.141 12.741 1.00 0.00 H new ATOM 0 HZ3 LYS A 37 6.739 0.314 11.327 1.00 0.00 H new ATOM 596 N TYR A 38 3.943 6.835 11.707 1.00 0.00 N ATOM 597 CA TYR A 38 4.098 7.819 10.627 1.00 0.00 C ATOM 598 C TYR A 38 3.017 8.918 10.604 1.00 0.00 C ATOM 599 O TYR A 38 2.847 9.586 9.589 1.00 0.00 O ATOM 600 CB TYR A 38 4.088 7.059 9.313 1.00 0.00 C ATOM 601 CG TYR A 38 5.149 5.983 9.252 1.00 0.00 C ATOM 602 CD1 TYR A 38 4.826 4.660 9.540 1.00 0.00 C ATOM 603 CD2 TYR A 38 6.465 6.280 8.926 1.00 0.00 C ATOM 604 CE1 TYR A 38 5.778 3.667 9.502 1.00 0.00 C ATOM 605 CE2 TYR A 38 7.428 5.288 8.884 1.00 0.00 C ATOM 606 CZ TYR A 38 7.075 3.980 9.174 1.00 0.00 C ATOM 607 OH TYR A 38 8.023 2.983 9.136 1.00 0.00 O ATOM 0 H TYR A 38 3.076 6.299 11.674 1.00 0.00 H new ATOM 0 HA TYR A 38 5.037 8.347 10.795 1.00 0.00 H new ATOM 0 HB2 TYR A 38 3.108 6.605 9.168 1.00 0.00 H new ATOM 0 HB3 TYR A 38 4.239 7.760 8.492 1.00 0.00 H new ATOM 0 HD1 TYR A 38 3.808 4.408 9.798 1.00 0.00 H new ATOM 0 HD2 TYR A 38 6.741 7.300 8.702 1.00 0.00 H new ATOM 0 HE1 TYR A 38 5.507 2.647 9.729 1.00 0.00 H new ATOM 0 HE2 TYR A 38 8.448 5.531 8.627 1.00 0.00 H new ATOM 0 HH TYR A 38 8.890 3.366 8.887 1.00 0.00 H new ATOM 617 N HIS A 39 2.303 9.112 11.692 1.00 0.00 N ATOM 618 CA HIS A 39 1.244 10.140 11.722 1.00 0.00 C ATOM 619 C HIS A 39 1.819 11.556 11.593 1.00 0.00 C ATOM 620 O HIS A 39 2.831 11.871 12.195 1.00 0.00 O ATOM 621 CB HIS A 39 0.406 10.029 13.015 1.00 0.00 C ATOM 622 CG HIS A 39 1.190 10.211 14.291 1.00 0.00 C ATOM 623 ND1 HIS A 39 2.511 10.085 14.545 1.00 0.00 N flip ATOM 624 CD2 HIS A 39 0.606 10.528 15.496 1.00 0.00 C flip ATOM 625 CE1 HIS A 39 2.701 10.318 15.875 1.00 0.00 C flip ATOM 626 NE2 HIS A 39 1.539 10.587 16.428 1.00 0.00 N flip ATOM 0 H HIS A 39 2.420 8.590 12.561 1.00 0.00 H new ATOM 0 HA HIS A 39 0.599 9.958 10.862 1.00 0.00 H new ATOM 0 HB2 HIS A 39 -0.388 10.775 12.983 1.00 0.00 H new ATOM 0 HB3 HIS A 39 -0.076 9.052 13.037 1.00 0.00 H new ATOM 0 HD2 HIS A 39 -0.448 10.701 15.654 1.00 0.00 H new ATOM 0 HE1 HIS A 39 3.650 10.287 16.390 1.00 0.00 H new ATOM 0 HE2 HIS A 39 1.384 10.805 17.412 1.00 0.00 H new ATOM 634 N PRO A 40 1.132 12.442 10.847 1.00 0.00 N ATOM 635 CA PRO A 40 1.582 13.835 10.635 1.00 0.00 C ATOM 636 C PRO A 40 1.578 14.650 11.926 1.00 0.00 C ATOM 637 O PRO A 40 2.181 15.717 12.002 1.00 0.00 O ATOM 638 CB PRO A 40 0.554 14.395 9.645 1.00 0.00 C ATOM 639 CG PRO A 40 -0.648 13.537 9.827 1.00 0.00 C ATOM 640 CD PRO A 40 -0.126 12.163 10.134 1.00 0.00 C ATOM 0 HA PRO A 40 2.610 13.880 10.274 1.00 0.00 H new ATOM 0 HB2 PRO A 40 0.330 15.441 9.855 1.00 0.00 H new ATOM 0 HB3 PRO A 40 0.923 14.348 8.621 1.00 0.00 H new ATOM 0 HG2 PRO A 40 -1.274 13.908 10.638 1.00 0.00 H new ATOM 0 HG3 PRO A 40 -1.263 13.530 8.927 1.00 0.00 H new ATOM 0 HD2 PRO A 40 -0.822 11.594 10.750 1.00 0.00 H new ATOM 0 HD3 PRO A 40 0.044 11.583 9.227 1.00 0.00 H new ATOM 648 N ASP A 41 0.890 14.134 12.938 1.00 0.00 N ATOM 649 CA ASP A 41 0.801 14.795 14.239 1.00 0.00 C ATOM 650 C ASP A 41 2.170 14.903 14.903 1.00 0.00 C ATOM 651 O ASP A 41 2.414 15.810 15.696 1.00 0.00 O ATOM 652 CB ASP A 41 -0.173 14.058 15.163 1.00 0.00 C ATOM 653 CG ASP A 41 -1.612 14.144 14.694 1.00 0.00 C ATOM 654 OD1 ASP A 41 -2.107 15.269 14.478 1.00 0.00 O ATOM 655 OD2 ASP A 41 -2.257 13.084 14.548 1.00 0.00 O ATOM 0 H ASP A 41 0.381 13.252 12.883 1.00 0.00 H new ATOM 0 HA ASP A 41 0.424 15.803 14.065 1.00 0.00 H new ATOM 0 HB2 ASP A 41 0.120 13.010 15.230 1.00 0.00 H new ATOM 0 HB3 ASP A 41 -0.098 14.474 16.168 1.00 0.00 H new ATOM 660 N LYS A 42 3.069 13.979 14.570 1.00 0.00 N ATOM 661 CA LYS A 42 4.415 13.995 15.136 1.00 0.00 C ATOM 662 C LYS A 42 5.466 13.827 14.047 1.00 0.00 C ATOM 663 O LYS A 42 6.582 14.338 14.161 1.00 0.00 O ATOM 664 CB LYS A 42 4.602 12.952 16.248 1.00 0.00 C ATOM 665 CG LYS A 42 3.771 13.234 17.499 1.00 0.00 C ATOM 666 CD LYS A 42 4.413 12.641 18.753 1.00 0.00 C ATOM 667 CE LYS A 42 4.531 11.132 18.689 1.00 0.00 C ATOM 668 NZ LYS A 42 5.152 10.574 19.918 1.00 0.00 N ATOM 0 H LYS A 42 2.892 13.216 13.917 1.00 0.00 H new ATOM 0 HA LYS A 42 4.549 14.973 15.599 1.00 0.00 H new ATOM 0 HB2 LYS A 42 4.337 11.968 15.860 1.00 0.00 H new ATOM 0 HB3 LYS A 42 5.656 12.912 16.524 1.00 0.00 H new ATOM 0 HG2 LYS A 42 3.656 14.311 17.624 1.00 0.00 H new ATOM 0 HG3 LYS A 42 2.771 12.819 17.372 1.00 0.00 H new ATOM 0 HD2 LYS A 42 5.404 13.074 18.889 1.00 0.00 H new ATOM 0 HD3 LYS A 42 3.822 12.919 19.626 1.00 0.00 H new ATOM 0 HE2 LYS A 42 3.542 10.696 18.552 1.00 0.00 H new ATOM 0 HE3 LYS A 42 5.127 10.851 17.821 1.00 0.00 H new ATOM 0 HZ1 LYS A 42 5.215 9.539 19.836 1.00 0.00 H new ATOM 0 HZ2 LYS A 42 6.106 10.971 20.036 1.00 0.00 H new ATOM 0 HZ3 LYS A 42 4.570 10.821 20.744 1.00 0.00 H new ATOM 682 N ASN A 43 5.094 13.130 12.988 1.00 0.00 N ATOM 683 CA ASN A 43 5.964 12.919 11.847 1.00 0.00 C ATOM 684 C ASN A 43 5.672 13.984 10.806 1.00 0.00 C ATOM 685 O ASN A 43 4.599 13.999 10.212 1.00 0.00 O ATOM 686 CB ASN A 43 5.720 11.532 11.254 1.00 0.00 C ATOM 687 CG ASN A 43 6.011 10.424 12.238 1.00 0.00 C ATOM 688 OD1 ASN A 43 7.187 9.834 12.135 1.00 0.00 O flip ATOM 689 ND2 ASN A 43 5.176 10.092 13.080 1.00 0.00 N flip ATOM 0 H ASN A 43 4.177 12.693 12.896 1.00 0.00 H new ATOM 0 HA ASN A 43 7.006 12.985 12.161 1.00 0.00 H new ATOM 0 HB2 ASN A 43 4.684 11.458 10.925 1.00 0.00 H new ATOM 0 HB3 ASN A 43 6.345 11.403 10.371 1.00 0.00 H new ATOM 0 HD21 ASN A 43 4.278 10.574 13.126 1.00 0.00 H new ATOM 0 HD22 ASN A 43 5.382 9.335 13.732 1.00 0.00 H new ATOM 696 N PRO A 44 6.621 14.890 10.575 1.00 0.00 N ATOM 697 CA PRO A 44 6.436 16.010 9.651 1.00 0.00 C ATOM 698 C PRO A 44 6.600 15.622 8.182 1.00 0.00 C ATOM 699 O PRO A 44 6.484 16.468 7.293 1.00 0.00 O ATOM 700 CB PRO A 44 7.533 16.981 10.074 1.00 0.00 C ATOM 701 CG PRO A 44 8.631 16.100 10.564 1.00 0.00 C ATOM 702 CD PRO A 44 7.961 14.911 11.204 1.00 0.00 C ATOM 0 HA PRO A 44 5.426 16.415 9.707 1.00 0.00 H new ATOM 0 HB2 PRO A 44 7.861 17.600 9.239 1.00 0.00 H new ATOM 0 HB3 PRO A 44 7.187 17.658 10.855 1.00 0.00 H new ATOM 0 HG2 PRO A 44 9.276 15.788 9.743 1.00 0.00 H new ATOM 0 HG3 PRO A 44 9.261 16.625 11.282 1.00 0.00 H new ATOM 0 HD2 PRO A 44 8.510 13.989 11.011 1.00 0.00 H new ATOM 0 HD3 PRO A 44 7.895 15.022 12.286 1.00 0.00 H new ATOM 710 N SER A 45 6.894 14.365 7.924 1.00 0.00 N ATOM 711 CA SER A 45 7.106 13.921 6.570 1.00 0.00 C ATOM 712 C SER A 45 5.786 13.709 5.856 1.00 0.00 C ATOM 713 O SER A 45 4.879 13.043 6.363 1.00 0.00 O ATOM 714 CB SER A 45 7.881 12.638 6.558 1.00 0.00 C ATOM 715 OG SER A 45 8.801 12.587 7.643 1.00 0.00 O ATOM 0 H SER A 45 6.990 13.638 8.633 1.00 0.00 H new ATOM 0 HA SER A 45 7.670 14.696 6.051 1.00 0.00 H new ATOM 0 HB2 SER A 45 7.194 11.794 6.619 1.00 0.00 H new ATOM 0 HB3 SER A 45 8.420 12.543 5.615 1.00 0.00 H new ATOM 0 HG SER A 45 9.293 11.740 7.615 1.00 0.00 H new ATOM 721 N GLU A 46 5.700 14.264 4.684 1.00 0.00 N ATOM 722 CA GLU A 46 4.516 14.150 3.851 1.00 0.00 C ATOM 723 C GLU A 46 4.302 12.711 3.437 1.00 0.00 C ATOM 724 O GLU A 46 3.186 12.231 3.400 1.00 0.00 O ATOM 725 CB GLU A 46 4.633 15.040 2.620 1.00 0.00 C ATOM 726 CG GLU A 46 4.602 16.521 2.933 1.00 0.00 C ATOM 727 CD GLU A 46 4.736 17.371 1.697 1.00 0.00 C ATOM 728 OE1 GLU A 46 3.703 17.854 1.195 1.00 0.00 O ATOM 729 OE2 GLU A 46 5.874 17.554 1.215 1.00 0.00 O ATOM 0 H GLU A 46 6.450 14.815 4.266 1.00 0.00 H new ATOM 0 HA GLU A 46 3.656 14.481 4.433 1.00 0.00 H new ATOM 0 HB2 GLU A 46 5.563 14.807 2.101 1.00 0.00 H new ATOM 0 HB3 GLU A 46 3.818 14.806 1.935 1.00 0.00 H new ATOM 0 HG2 GLU A 46 3.667 16.764 3.438 1.00 0.00 H new ATOM 0 HG3 GLU A 46 5.409 16.761 3.625 1.00 0.00 H new ATOM 736 N GLU A 47 5.401 12.030 3.155 1.00 0.00 N ATOM 737 CA GLU A 47 5.389 10.628 2.757 1.00 0.00 C ATOM 738 C GLU A 47 4.772 9.784 3.862 1.00 0.00 C ATOM 739 O GLU A 47 4.027 8.843 3.603 1.00 0.00 O ATOM 740 CB GLU A 47 6.816 10.175 2.539 1.00 0.00 C ATOM 741 CG GLU A 47 7.510 10.849 1.369 1.00 0.00 C ATOM 742 CD GLU A 47 8.956 10.426 1.235 1.00 0.00 C ATOM 743 OE1 GLU A 47 9.729 10.603 2.206 1.00 0.00 O ATOM 744 OE2 GLU A 47 9.334 9.923 0.159 1.00 0.00 O ATOM 0 H GLU A 47 6.336 12.437 3.196 1.00 0.00 H new ATOM 0 HA GLU A 47 4.806 10.513 1.843 1.00 0.00 H new ATOM 0 HB2 GLU A 47 7.389 10.366 3.446 1.00 0.00 H new ATOM 0 HB3 GLU A 47 6.823 9.097 2.379 1.00 0.00 H new ATOM 0 HG2 GLU A 47 6.978 10.611 0.448 1.00 0.00 H new ATOM 0 HG3 GLU A 47 7.461 11.931 1.495 1.00 0.00 H new ATOM 751 N ALA A 48 5.103 10.133 5.090 1.00 0.00 N ATOM 752 CA ALA A 48 4.571 9.457 6.265 1.00 0.00 C ATOM 753 C ALA A 48 3.073 9.636 6.317 1.00 0.00 C ATOM 754 O ALA A 48 2.321 8.716 6.638 1.00 0.00 O ATOM 755 CB ALA A 48 5.231 10.002 7.524 1.00 0.00 C ATOM 0 H ALA A 48 5.748 10.893 5.305 1.00 0.00 H new ATOM 0 HA ALA A 48 4.790 8.391 6.203 1.00 0.00 H new ATOM 0 HB1 ALA A 48 4.827 9.490 8.397 1.00 0.00 H new ATOM 0 HB2 ALA A 48 6.307 9.836 7.472 1.00 0.00 H new ATOM 0 HB3 ALA A 48 5.033 11.071 7.605 1.00 0.00 H new ATOM 761 N ALA A 49 2.658 10.817 5.983 1.00 0.00 N ATOM 762 CA ALA A 49 1.246 11.139 5.908 1.00 0.00 C ATOM 763 C ALA A 49 0.581 10.325 4.794 1.00 0.00 C ATOM 764 O ALA A 49 -0.551 9.845 4.938 1.00 0.00 O ATOM 765 CB ALA A 49 1.042 12.632 5.687 1.00 0.00 C ATOM 0 H ALA A 49 3.279 11.593 5.752 1.00 0.00 H new ATOM 0 HA ALA A 49 0.777 10.877 6.857 1.00 0.00 H new ATOM 0 HB1 ALA A 49 -0.025 12.850 5.634 1.00 0.00 H new ATOM 0 HB2 ALA A 49 1.485 13.186 6.515 1.00 0.00 H new ATOM 0 HB3 ALA A 49 1.520 12.930 4.754 1.00 0.00 H new ATOM 771 N GLU A 50 1.302 10.179 3.681 1.00 0.00 N ATOM 772 CA GLU A 50 0.811 9.441 2.520 1.00 0.00 C ATOM 773 C GLU A 50 0.625 7.969 2.865 1.00 0.00 C ATOM 774 O GLU A 50 -0.394 7.351 2.523 1.00 0.00 O ATOM 775 CB GLU A 50 1.821 9.542 1.379 1.00 0.00 C ATOM 776 CG GLU A 50 2.143 10.957 0.968 1.00 0.00 C ATOM 777 CD GLU A 50 2.948 11.023 -0.308 1.00 0.00 C ATOM 778 OE1 GLU A 50 3.954 10.288 -0.425 1.00 0.00 O ATOM 779 OE2 GLU A 50 2.583 11.816 -1.203 1.00 0.00 O ATOM 0 H GLU A 50 2.237 10.567 3.561 1.00 0.00 H new ATOM 0 HA GLU A 50 -0.144 9.872 2.221 1.00 0.00 H new ATOM 0 HB2 GLU A 50 2.743 9.043 1.678 1.00 0.00 H new ATOM 0 HB3 GLU A 50 1.433 9.003 0.515 1.00 0.00 H new ATOM 0 HG2 GLU A 50 1.215 11.513 0.837 1.00 0.00 H new ATOM 0 HG3 GLU A 50 2.697 11.447 1.769 1.00 0.00 H new ATOM 786 N LYS A 51 1.611 7.416 3.552 1.00 0.00 N ATOM 787 CA LYS A 51 1.564 6.020 3.958 1.00 0.00 C ATOM 788 C LYS A 51 0.478 5.785 5.006 1.00 0.00 C ATOM 789 O LYS A 51 -0.106 4.710 5.079 1.00 0.00 O ATOM 790 CB LYS A 51 2.936 5.518 4.407 1.00 0.00 C ATOM 791 CG LYS A 51 3.573 6.294 5.508 1.00 0.00 C ATOM 792 CD LYS A 51 5.015 5.857 5.740 1.00 0.00 C ATOM 793 CE LYS A 51 5.110 4.415 6.247 1.00 0.00 C ATOM 794 NZ LYS A 51 4.993 3.399 5.165 1.00 0.00 N ATOM 0 H LYS A 51 2.454 7.912 3.841 1.00 0.00 H new ATOM 0 HA LYS A 51 1.291 5.426 3.086 1.00 0.00 H new ATOM 0 HB2 LYS A 51 2.837 4.481 4.727 1.00 0.00 H new ATOM 0 HB3 LYS A 51 3.605 5.524 3.547 1.00 0.00 H new ATOM 0 HG2 LYS A 51 3.548 7.357 5.267 1.00 0.00 H new ATOM 0 HG3 LYS A 51 3.000 6.162 6.426 1.00 0.00 H new ATOM 0 HD2 LYS A 51 5.575 5.950 4.810 1.00 0.00 H new ATOM 0 HD3 LYS A 51 5.483 6.526 6.462 1.00 0.00 H new ATOM 0 HE2 LYS A 51 6.062 4.280 6.760 1.00 0.00 H new ATOM 0 HE3 LYS A 51 4.324 4.244 6.983 1.00 0.00 H new ATOM 0 HZ1 LYS A 51 4.110 2.864 5.286 1.00 0.00 H new ATOM 0 HZ2 LYS A 51 4.986 3.876 4.241 1.00 0.00 H new ATOM 0 HZ3 LYS A 51 5.802 2.747 5.212 1.00 0.00 H new ATOM 808 N PHE A 52 0.217 6.804 5.808 1.00 0.00 N ATOM 809 CA PHE A 52 -0.896 6.790 6.732 1.00 0.00 C ATOM 810 C PHE A 52 -2.216 6.586 5.969 1.00 0.00 C ATOM 811 O PHE A 52 -3.058 5.771 6.362 1.00 0.00 O ATOM 812 CB PHE A 52 -0.936 8.101 7.531 1.00 0.00 C ATOM 813 CG PHE A 52 -2.176 8.263 8.371 1.00 0.00 C ATOM 814 CD1 PHE A 52 -2.293 7.639 9.595 1.00 0.00 C ATOM 815 CD2 PHE A 52 -3.232 9.038 7.917 1.00 0.00 C ATOM 816 CE1 PHE A 52 -3.439 7.785 10.356 1.00 0.00 C ATOM 817 CE2 PHE A 52 -4.376 9.186 8.672 1.00 0.00 C ATOM 818 CZ PHE A 52 -4.480 8.558 9.892 1.00 0.00 C ATOM 0 H PHE A 52 0.771 7.660 5.834 1.00 0.00 H new ATOM 0 HA PHE A 52 -0.766 5.962 7.429 1.00 0.00 H new ATOM 0 HB2 PHE A 52 -0.061 8.148 8.179 1.00 0.00 H new ATOM 0 HB3 PHE A 52 -0.865 8.940 6.839 1.00 0.00 H new ATOM 0 HD1 PHE A 52 -1.481 7.030 9.964 1.00 0.00 H new ATOM 0 HD2 PHE A 52 -3.158 9.532 6.960 1.00 0.00 H new ATOM 0 HE1 PHE A 52 -3.517 7.293 11.314 1.00 0.00 H new ATOM 0 HE2 PHE A 52 -5.190 9.794 8.306 1.00 0.00 H new ATOM 0 HZ PHE A 52 -5.376 8.671 10.484 1.00 0.00 H new ATOM 828 N LYS A 53 -2.391 7.331 4.879 1.00 0.00 N ATOM 829 CA LYS A 53 -3.624 7.260 4.087 1.00 0.00 C ATOM 830 C LYS A 53 -3.842 5.858 3.500 1.00 0.00 C ATOM 831 O LYS A 53 -4.949 5.322 3.548 1.00 0.00 O ATOM 832 CB LYS A 53 -3.584 8.275 2.946 1.00 0.00 C ATOM 833 CG LYS A 53 -3.540 9.728 3.385 1.00 0.00 C ATOM 834 CD LYS A 53 -4.766 10.123 4.191 1.00 0.00 C ATOM 835 CE LYS A 53 -4.812 11.629 4.415 1.00 0.00 C ATOM 836 NZ LYS A 53 -3.609 12.128 5.129 1.00 0.00 N ATOM 0 H LYS A 53 -1.699 7.990 4.522 1.00 0.00 H new ATOM 0 HA LYS A 53 -4.451 7.489 4.760 1.00 0.00 H new ATOM 0 HB2 LYS A 53 -2.710 8.071 2.328 1.00 0.00 H new ATOM 0 HB3 LYS A 53 -4.461 8.127 2.316 1.00 0.00 H new ATOM 0 HG2 LYS A 53 -2.644 9.898 3.983 1.00 0.00 H new ATOM 0 HG3 LYS A 53 -3.463 10.369 2.507 1.00 0.00 H new ATOM 0 HD2 LYS A 53 -5.667 9.802 3.669 1.00 0.00 H new ATOM 0 HD3 LYS A 53 -4.754 9.609 5.152 1.00 0.00 H new ATOM 0 HE2 LYS A 53 -4.897 12.135 3.453 1.00 0.00 H new ATOM 0 HE3 LYS A 53 -5.704 11.882 4.989 1.00 0.00 H new ATOM 0 HZ1 LYS A 53 -3.751 13.124 5.394 1.00 0.00 H new ATOM 0 HZ2 LYS A 53 -3.454 11.560 5.986 1.00 0.00 H new ATOM 0 HZ3 LYS A 53 -2.779 12.050 4.507 1.00 0.00 H new ATOM 850 N GLU A 54 -2.792 5.262 2.962 1.00 0.00 N ATOM 851 CA GLU A 54 -2.920 3.927 2.387 1.00 0.00 C ATOM 852 C GLU A 54 -3.098 2.869 3.479 1.00 0.00 C ATOM 853 O GLU A 54 -3.819 1.886 3.293 1.00 0.00 O ATOM 854 CB GLU A 54 -1.733 3.604 1.473 1.00 0.00 C ATOM 855 CG GLU A 54 -0.390 3.641 2.162 1.00 0.00 C ATOM 856 CD GLU A 54 0.761 3.536 1.193 1.00 0.00 C ATOM 857 OE1 GLU A 54 1.023 4.514 0.469 1.00 0.00 O ATOM 858 OE2 GLU A 54 1.411 2.475 1.146 1.00 0.00 O ATOM 0 H GLU A 54 -1.858 5.668 2.909 1.00 0.00 H new ATOM 0 HA GLU A 54 -3.819 3.911 1.771 1.00 0.00 H new ATOM 0 HB2 GLU A 54 -1.880 2.614 1.042 1.00 0.00 H new ATOM 0 HB3 GLU A 54 -1.723 4.313 0.645 1.00 0.00 H new ATOM 0 HG2 GLU A 54 -0.301 4.569 2.727 1.00 0.00 H new ATOM 0 HG3 GLU A 54 -0.331 2.823 2.880 1.00 0.00 H new ATOM 865 N ALA A 55 -2.463 3.096 4.626 1.00 0.00 N ATOM 866 CA ALA A 55 -2.580 2.193 5.762 1.00 0.00 C ATOM 867 C ALA A 55 -4.008 2.177 6.289 1.00 0.00 C ATOM 868 O ALA A 55 -4.544 1.126 6.645 1.00 0.00 O ATOM 869 CB ALA A 55 -1.612 2.590 6.866 1.00 0.00 C ATOM 0 H ALA A 55 -1.860 3.902 4.791 1.00 0.00 H new ATOM 0 HA ALA A 55 -2.325 1.188 5.425 1.00 0.00 H new ATOM 0 HB1 ALA A 55 -1.716 1.902 7.705 1.00 0.00 H new ATOM 0 HB2 ALA A 55 -0.591 2.548 6.487 1.00 0.00 H new ATOM 0 HB3 ALA A 55 -1.835 3.604 7.198 1.00 0.00 H new ATOM 875 N SER A 56 -4.626 3.351 6.322 1.00 0.00 N ATOM 876 CA SER A 56 -5.975 3.482 6.811 1.00 0.00 C ATOM 877 C SER A 56 -6.978 2.797 5.878 1.00 0.00 C ATOM 878 O SER A 56 -7.932 2.187 6.336 1.00 0.00 O ATOM 879 CB SER A 56 -6.321 4.957 7.049 1.00 0.00 C ATOM 880 OG SER A 56 -6.195 5.719 5.865 1.00 0.00 O ATOM 0 H SER A 56 -4.203 4.226 6.012 1.00 0.00 H new ATOM 0 HA SER A 56 -6.042 2.970 7.771 1.00 0.00 H new ATOM 0 HB2 SER A 56 -7.341 5.036 7.426 1.00 0.00 H new ATOM 0 HB3 SER A 56 -5.665 5.366 7.817 1.00 0.00 H new ATOM 0 HG SER A 56 -5.700 5.203 5.195 1.00 0.00 H new ATOM 886 N ALA A 57 -6.737 2.880 4.565 1.00 0.00 N ATOM 887 CA ALA A 57 -7.606 2.221 3.579 1.00 0.00 C ATOM 888 C ALA A 57 -7.550 0.703 3.758 1.00 0.00 C ATOM 889 O ALA A 57 -8.568 -0.010 3.632 1.00 0.00 O ATOM 890 CB ALA A 57 -7.199 2.611 2.166 1.00 0.00 C ATOM 0 H ALA A 57 -5.953 3.393 4.161 1.00 0.00 H new ATOM 0 HA ALA A 57 -8.632 2.551 3.741 1.00 0.00 H new ATOM 0 HB1 ALA A 57 -7.853 2.114 1.449 1.00 0.00 H new ATOM 0 HB2 ALA A 57 -7.285 3.691 2.048 1.00 0.00 H new ATOM 0 HB3 ALA A 57 -6.167 2.307 1.988 1.00 0.00 H new ATOM 896 N ALA A 58 -6.351 0.218 4.043 1.00 0.00 N ATOM 897 CA ALA A 58 -6.123 -1.185 4.304 1.00 0.00 C ATOM 898 C ALA A 58 -6.932 -1.593 5.498 1.00 0.00 C ATOM 899 O ALA A 58 -7.610 -2.596 5.480 1.00 0.00 O ATOM 900 CB ALA A 58 -4.650 -1.430 4.578 1.00 0.00 C ATOM 0 H ALA A 58 -5.510 0.792 4.099 1.00 0.00 H new ATOM 0 HA ALA A 58 -6.421 -1.771 3.435 1.00 0.00 H new ATOM 0 HB1 ALA A 58 -4.488 -2.490 4.774 1.00 0.00 H new ATOM 0 HB2 ALA A 58 -4.063 -1.127 3.711 1.00 0.00 H new ATOM 0 HB3 ALA A 58 -4.340 -0.849 5.447 1.00 0.00 H new ATOM 906 N TYR A 59 -6.892 -0.760 6.514 1.00 0.00 N ATOM 907 CA TYR A 59 -7.658 -0.956 7.723 1.00 0.00 C ATOM 908 C TYR A 59 -9.139 -0.967 7.415 1.00 0.00 C ATOM 909 O TYR A 59 -9.876 -1.745 7.967 1.00 0.00 O ATOM 910 CB TYR A 59 -7.317 0.138 8.728 1.00 0.00 C ATOM 911 CG TYR A 59 -8.065 0.077 10.032 1.00 0.00 C ATOM 912 CD1 TYR A 59 -7.705 -0.832 11.007 1.00 0.00 C ATOM 913 CD2 TYR A 59 -9.107 0.954 10.302 1.00 0.00 C ATOM 914 CE1 TYR A 59 -8.356 -0.873 12.214 1.00 0.00 C ATOM 915 CE2 TYR A 59 -9.771 0.916 11.509 1.00 0.00 C ATOM 916 CZ TYR A 59 -9.388 0.000 12.464 1.00 0.00 C ATOM 917 OH TYR A 59 -10.035 -0.036 13.676 1.00 0.00 O ATOM 0 H TYR A 59 -6.319 0.084 6.523 1.00 0.00 H new ATOM 0 HA TYR A 59 -7.401 -1.922 8.158 1.00 0.00 H new ATOM 0 HB2 TYR A 59 -6.249 0.092 8.940 1.00 0.00 H new ATOM 0 HB3 TYR A 59 -7.509 1.106 8.264 1.00 0.00 H new ATOM 0 HD1 TYR A 59 -6.897 -1.523 10.816 1.00 0.00 H new ATOM 0 HD2 TYR A 59 -9.401 1.676 9.555 1.00 0.00 H new ATOM 0 HE1 TYR A 59 -8.058 -1.589 12.966 1.00 0.00 H new ATOM 0 HE2 TYR A 59 -10.585 1.599 11.705 1.00 0.00 H new ATOM 0 HH TYR A 59 -10.738 0.646 13.692 1.00 0.00 H new ATOM 927 N GLU A 60 -9.555 -0.121 6.504 1.00 0.00 N ATOM 928 CA GLU A 60 -10.959 -0.005 6.165 1.00 0.00 C ATOM 929 C GLU A 60 -11.529 -1.339 5.687 1.00 0.00 C ATOM 930 O GLU A 60 -12.633 -1.714 6.069 1.00 0.00 O ATOM 931 CB GLU A 60 -11.162 1.047 5.078 1.00 0.00 C ATOM 932 CG GLU A 60 -10.886 2.458 5.540 1.00 0.00 C ATOM 933 CD GLU A 60 -11.755 2.854 6.712 1.00 0.00 C ATOM 934 OE1 GLU A 60 -12.994 2.689 6.624 1.00 0.00 O ATOM 935 OE2 GLU A 60 -11.217 3.341 7.717 1.00 0.00 O ATOM 0 H GLU A 60 -8.940 0.502 5.980 1.00 0.00 H new ATOM 0 HA GLU A 60 -11.488 0.297 7.069 1.00 0.00 H new ATOM 0 HB2 GLU A 60 -10.511 0.816 4.235 1.00 0.00 H new ATOM 0 HB3 GLU A 60 -12.188 0.987 4.714 1.00 0.00 H new ATOM 0 HG2 GLU A 60 -9.837 2.548 5.821 1.00 0.00 H new ATOM 0 HG3 GLU A 60 -11.055 3.149 4.714 1.00 0.00 H new ATOM 942 N ILE A 61 -10.776 -2.060 4.878 1.00 0.00 N ATOM 943 CA ILE A 61 -11.254 -3.345 4.384 1.00 0.00 C ATOM 944 C ILE A 61 -10.828 -4.486 5.284 1.00 0.00 C ATOM 945 O ILE A 61 -11.622 -5.341 5.628 1.00 0.00 O ATOM 946 CB ILE A 61 -10.807 -3.610 2.931 1.00 0.00 C ATOM 947 CG1 ILE A 61 -9.303 -3.372 2.767 1.00 0.00 C ATOM 948 CG2 ILE A 61 -11.606 -2.750 1.961 1.00 0.00 C ATOM 949 CD1 ILE A 61 -8.773 -3.746 1.407 1.00 0.00 C ATOM 0 H ILE A 61 -9.848 -1.789 4.552 1.00 0.00 H new ATOM 0 HA ILE A 61 -12.343 -3.292 4.394 1.00 0.00 H new ATOM 0 HB ILE A 61 -11.004 -4.657 2.699 1.00 0.00 H new ATOM 0 HG12 ILE A 61 -9.089 -2.320 2.953 1.00 0.00 H new ATOM 0 HG13 ILE A 61 -8.769 -3.945 3.525 1.00 0.00 H new ATOM 0 HG21 ILE A 61 -11.277 -2.950 0.941 1.00 0.00 H new ATOM 0 HG22 ILE A 61 -12.666 -2.986 2.053 1.00 0.00 H new ATOM 0 HG23 ILE A 61 -11.448 -1.697 2.193 1.00 0.00 H new ATOM 0 HD11 ILE A 61 -7.702 -3.549 1.367 1.00 0.00 H new ATOM 0 HD12 ILE A 61 -8.955 -4.805 1.224 1.00 0.00 H new ATOM 0 HD13 ILE A 61 -9.279 -3.154 0.644 1.00 0.00 H new ATOM 961 N LEU A 62 -9.581 -4.480 5.662 1.00 0.00 N ATOM 962 CA LEU A 62 -9.019 -5.534 6.485 1.00 0.00 C ATOM 963 C LEU A 62 -9.663 -5.617 7.881 1.00 0.00 C ATOM 964 O LEU A 62 -9.912 -6.711 8.383 1.00 0.00 O ATOM 965 CB LEU A 62 -7.518 -5.343 6.578 1.00 0.00 C ATOM 966 CG LEU A 62 -6.770 -5.460 5.244 1.00 0.00 C ATOM 967 CD1 LEU A 62 -5.280 -5.266 5.435 1.00 0.00 C ATOM 968 CD2 LEU A 62 -7.063 -6.783 4.563 1.00 0.00 C ATOM 0 H LEU A 62 -8.918 -3.747 5.412 1.00 0.00 H new ATOM 0 HA LEU A 62 -9.239 -6.488 6.006 1.00 0.00 H new ATOM 0 HB2 LEU A 62 -7.317 -4.361 7.006 1.00 0.00 H new ATOM 0 HB3 LEU A 62 -7.114 -6.081 7.271 1.00 0.00 H new ATOM 0 HG LEU A 62 -7.131 -4.664 4.593 1.00 0.00 H new ATOM 0 HD11 LEU A 62 -4.775 -5.354 4.473 1.00 0.00 H new ATOM 0 HD12 LEU A 62 -5.093 -4.277 5.854 1.00 0.00 H new ATOM 0 HD13 LEU A 62 -4.898 -6.027 6.116 1.00 0.00 H new ATOM 0 HD21 LEU A 62 -6.518 -6.835 3.620 1.00 0.00 H new ATOM 0 HD22 LEU A 62 -6.749 -7.602 5.210 1.00 0.00 H new ATOM 0 HD23 LEU A 62 -8.133 -6.863 4.369 1.00 0.00 H new ATOM 980 N SER A 63 -9.955 -4.468 8.484 1.00 0.00 N ATOM 981 CA SER A 63 -10.585 -4.417 9.820 1.00 0.00 C ATOM 982 C SER A 63 -11.993 -5.012 9.788 1.00 0.00 C ATOM 983 O SER A 63 -12.607 -5.247 10.835 1.00 0.00 O ATOM 984 CB SER A 63 -10.630 -2.973 10.341 1.00 0.00 C ATOM 985 OG SER A 63 -11.201 -2.896 11.639 1.00 0.00 O ATOM 0 H SER A 63 -9.769 -3.552 8.076 1.00 0.00 H new ATOM 0 HA SER A 63 -9.978 -5.016 10.499 1.00 0.00 H new ATOM 0 HB2 SER A 63 -9.620 -2.564 10.364 1.00 0.00 H new ATOM 0 HB3 SER A 63 -11.208 -2.357 9.653 1.00 0.00 H new ATOM 0 HG SER A 63 -11.842 -3.628 11.758 1.00 0.00 H new ATOM 991 N ASP A 64 -12.499 -5.243 8.596 1.00 0.00 N ATOM 992 CA ASP A 64 -13.788 -5.858 8.425 1.00 0.00 C ATOM 993 C ASP A 64 -13.587 -7.190 7.746 1.00 0.00 C ATOM 994 O ASP A 64 -13.341 -7.247 6.571 1.00 0.00 O ATOM 995 CB ASP A 64 -14.754 -4.969 7.626 1.00 0.00 C ATOM 996 CG ASP A 64 -15.084 -3.668 8.332 1.00 0.00 C ATOM 997 OD1 ASP A 64 -15.361 -3.696 9.552 1.00 0.00 O ATOM 998 OD2 ASP A 64 -15.093 -2.608 7.672 1.00 0.00 O ATOM 0 H ASP A 64 -12.026 -5.009 7.723 1.00 0.00 H new ATOM 0 HA ASP A 64 -14.248 -5.999 9.403 1.00 0.00 H new ATOM 0 HB2 ASP A 64 -14.314 -4.747 6.654 1.00 0.00 H new ATOM 0 HB3 ASP A 64 -15.676 -5.519 7.441 1.00 0.00 H new ATOM 1003 N PRO A 65 -13.693 -8.279 8.503 1.00 0.00 N ATOM 1004 CA PRO A 65 -13.409 -9.651 8.024 1.00 0.00 C ATOM 1005 C PRO A 65 -14.121 -10.003 6.731 1.00 0.00 C ATOM 1006 O PRO A 65 -13.592 -10.742 5.904 1.00 0.00 O ATOM 1007 CB PRO A 65 -13.933 -10.513 9.154 1.00 0.00 C ATOM 1008 CG PRO A 65 -13.778 -9.663 10.355 1.00 0.00 C ATOM 1009 CD PRO A 65 -14.082 -8.268 9.909 1.00 0.00 C ATOM 0 HA PRO A 65 -12.351 -9.783 7.796 1.00 0.00 H new ATOM 0 HB2 PRO A 65 -14.975 -10.791 8.994 1.00 0.00 H new ATOM 0 HB3 PRO A 65 -13.366 -11.440 9.245 1.00 0.00 H new ATOM 0 HG2 PRO A 65 -14.458 -9.977 11.147 1.00 0.00 H new ATOM 0 HG3 PRO A 65 -12.767 -9.734 10.756 1.00 0.00 H new ATOM 0 HD2 PRO A 65 -15.137 -8.026 10.034 1.00 0.00 H new ATOM 0 HD3 PRO A 65 -13.516 -7.530 10.478 1.00 0.00 H new ATOM 1017 N GLU A 66 -15.296 -9.457 6.547 1.00 0.00 N ATOM 1018 CA GLU A 66 -16.052 -9.746 5.354 1.00 0.00 C ATOM 1019 C GLU A 66 -15.418 -9.048 4.182 1.00 0.00 C ATOM 1020 O GLU A 66 -15.321 -9.594 3.097 1.00 0.00 O ATOM 1021 CB GLU A 66 -17.521 -9.388 5.512 1.00 0.00 C ATOM 1022 CG GLU A 66 -18.216 -10.257 6.543 1.00 0.00 C ATOM 1023 CD GLU A 66 -18.107 -11.738 6.219 1.00 0.00 C ATOM 1024 OE1 GLU A 66 -18.778 -12.197 5.279 1.00 0.00 O ATOM 1025 OE2 GLU A 66 -17.326 -12.449 6.904 1.00 0.00 O ATOM 0 H GLU A 66 -15.747 -8.816 7.200 1.00 0.00 H new ATOM 0 HA GLU A 66 -16.028 -10.820 5.172 1.00 0.00 H new ATOM 0 HB2 GLU A 66 -17.609 -8.341 5.803 1.00 0.00 H new ATOM 0 HB3 GLU A 66 -18.024 -9.495 4.551 1.00 0.00 H new ATOM 0 HG2 GLU A 66 -17.781 -10.070 7.525 1.00 0.00 H new ATOM 0 HG3 GLU A 66 -19.268 -9.977 6.601 1.00 0.00 H new ATOM 1032 N LYS A 67 -14.924 -7.850 4.440 1.00 0.00 N ATOM 1033 CA LYS A 67 -14.272 -7.042 3.453 1.00 0.00 C ATOM 1034 C LYS A 67 -12.887 -7.586 3.214 1.00 0.00 C ATOM 1035 O LYS A 67 -12.317 -7.442 2.146 1.00 0.00 O ATOM 1036 CB LYS A 67 -14.187 -5.616 3.967 1.00 0.00 C ATOM 1037 CG LYS A 67 -15.530 -4.923 4.111 1.00 0.00 C ATOM 1038 CD LYS A 67 -16.210 -4.753 2.766 1.00 0.00 C ATOM 1039 CE LYS A 67 -17.517 -3.997 2.902 1.00 0.00 C ATOM 1040 NZ LYS A 67 -18.204 -3.848 1.597 1.00 0.00 N ATOM 0 H LYS A 67 -14.971 -7.414 5.361 1.00 0.00 H new ATOM 0 HA LYS A 67 -14.832 -7.057 2.518 1.00 0.00 H new ATOM 0 HB2 LYS A 67 -13.688 -5.621 4.936 1.00 0.00 H new ATOM 0 HB3 LYS A 67 -13.562 -5.034 3.289 1.00 0.00 H new ATOM 0 HG2 LYS A 67 -16.172 -5.503 4.774 1.00 0.00 H new ATOM 0 HG3 LYS A 67 -15.390 -3.947 4.576 1.00 0.00 H new ATOM 0 HD2 LYS A 67 -15.547 -4.218 2.086 1.00 0.00 H new ATOM 0 HD3 LYS A 67 -16.398 -5.732 2.325 1.00 0.00 H new ATOM 0 HE2 LYS A 67 -18.170 -4.522 3.599 1.00 0.00 H new ATOM 0 HE3 LYS A 67 -17.325 -3.012 3.326 1.00 0.00 H new ATOM 0 HZ1 LYS A 67 -19.094 -3.326 1.731 1.00 0.00 H new ATOM 0 HZ2 LYS A 67 -17.591 -3.325 0.940 1.00 0.00 H new ATOM 0 HZ3 LYS A 67 -18.410 -4.788 1.204 1.00 0.00 H new ATOM 1054 N ARG A 68 -12.366 -8.204 4.245 1.00 0.00 N ATOM 1055 CA ARG A 68 -11.065 -8.802 4.241 1.00 0.00 C ATOM 1056 C ARG A 68 -11.086 -10.014 3.308 1.00 0.00 C ATOM 1057 O ARG A 68 -10.154 -10.244 2.543 1.00 0.00 O ATOM 1058 CB ARG A 68 -10.732 -9.200 5.690 1.00 0.00 C ATOM 1059 CG ARG A 68 -9.247 -9.338 6.003 1.00 0.00 C ATOM 1060 CD ARG A 68 -8.768 -10.783 5.900 1.00 0.00 C ATOM 1061 NE ARG A 68 -9.409 -11.654 6.891 1.00 0.00 N ATOM 1062 CZ ARG A 68 -9.231 -12.981 6.959 1.00 0.00 C ATOM 1063 NH1 ARG A 68 -8.368 -13.587 6.146 1.00 0.00 N ATOM 1064 NH2 ARG A 68 -9.897 -13.694 7.854 1.00 0.00 N ATOM 0 H ARG A 68 -12.855 -8.305 5.134 1.00 0.00 H new ATOM 0 HA ARG A 68 -10.300 -8.116 3.879 1.00 0.00 H new ATOM 0 HB2 ARG A 68 -11.160 -8.456 6.361 1.00 0.00 H new ATOM 0 HB3 ARG A 68 -11.223 -10.148 5.911 1.00 0.00 H new ATOM 0 HG2 ARG A 68 -8.673 -8.717 5.315 1.00 0.00 H new ATOM 0 HG3 ARG A 68 -9.053 -8.963 7.008 1.00 0.00 H new ATOM 0 HD2 ARG A 68 -8.975 -11.162 4.899 1.00 0.00 H new ATOM 0 HD3 ARG A 68 -7.687 -10.816 6.036 1.00 0.00 H new ATOM 0 HE ARG A 68 -10.031 -11.221 7.574 1.00 0.00 H new ATOM 0 HH11 ARG A 68 -7.838 -13.041 5.467 1.00 0.00 H new ATOM 0 HH12 ARG A 68 -8.237 -14.597 6.203 1.00 0.00 H new ATOM 0 HH21 ARG A 68 -10.546 -13.234 8.492 1.00 0.00 H new ATOM 0 HH22 ARG A 68 -9.761 -14.704 7.905 1.00 0.00 H new ATOM 1078 N ASP A 69 -12.176 -10.780 3.383 1.00 0.00 N ATOM 1079 CA ASP A 69 -12.392 -11.926 2.501 1.00 0.00 C ATOM 1080 C ASP A 69 -12.694 -11.459 1.104 1.00 0.00 C ATOM 1081 O ASP A 69 -12.271 -12.065 0.124 1.00 0.00 O ATOM 1082 CB ASP A 69 -13.507 -12.832 3.021 1.00 0.00 C ATOM 1083 CG ASP A 69 -13.101 -13.598 4.263 1.00 0.00 C ATOM 1084 OD1 ASP A 69 -11.883 -13.815 4.465 1.00 0.00 O ATOM 1085 OD2 ASP A 69 -13.992 -13.990 5.041 1.00 0.00 O ATOM 0 H ASP A 69 -12.929 -10.624 4.053 1.00 0.00 H new ATOM 0 HA ASP A 69 -11.474 -12.514 2.484 1.00 0.00 H new ATOM 0 HB2 ASP A 69 -14.387 -12.229 3.242 1.00 0.00 H new ATOM 0 HB3 ASP A 69 -13.792 -13.537 2.240 1.00 0.00 H new ATOM 1090 N ILE A 70 -13.445 -10.376 1.019 1.00 0.00 N ATOM 1091 CA ILE A 70 -13.757 -9.752 -0.249 1.00 0.00 C ATOM 1092 C ILE A 70 -12.470 -9.303 -0.936 1.00 0.00 C ATOM 1093 O ILE A 70 -12.257 -9.580 -2.108 1.00 0.00 O ATOM 1094 CB ILE A 70 -14.708 -8.546 -0.042 1.00 0.00 C ATOM 1095 CG1 ILE A 70 -16.121 -9.019 0.342 1.00 0.00 C ATOM 1096 CG2 ILE A 70 -14.749 -7.628 -1.260 1.00 0.00 C ATOM 1097 CD1 ILE A 70 -16.799 -9.873 -0.713 1.00 0.00 C ATOM 0 H ILE A 70 -13.854 -9.907 1.827 1.00 0.00 H new ATOM 0 HA ILE A 70 -14.262 -10.480 -0.884 1.00 0.00 H new ATOM 0 HB ILE A 70 -14.306 -7.960 0.785 1.00 0.00 H new ATOM 0 HG12 ILE A 70 -16.062 -9.587 1.270 1.00 0.00 H new ATOM 0 HG13 ILE A 70 -16.743 -8.146 0.541 1.00 0.00 H new ATOM 0 HG21 ILE A 70 -15.429 -6.798 -1.067 1.00 0.00 H new ATOM 0 HG22 ILE A 70 -13.750 -7.240 -1.457 1.00 0.00 H new ATOM 0 HG23 ILE A 70 -15.098 -8.189 -2.127 1.00 0.00 H new ATOM 0 HD11 ILE A 70 -17.790 -10.164 -0.364 1.00 0.00 H new ATOM 0 HD12 ILE A 70 -16.893 -9.303 -1.637 1.00 0.00 H new ATOM 0 HD13 ILE A 70 -16.202 -10.766 -0.897 1.00 0.00 H new ATOM 1109 N TYR A 71 -11.605 -8.651 -0.184 1.00 0.00 N ATOM 1110 CA TYR A 71 -10.309 -8.216 -0.700 1.00 0.00 C ATOM 1111 C TYR A 71 -9.483 -9.407 -1.180 1.00 0.00 C ATOM 1112 O TYR A 71 -8.859 -9.351 -2.225 1.00 0.00 O ATOM 1113 CB TYR A 71 -9.543 -7.399 0.342 1.00 0.00 C ATOM 1114 CG TYR A 71 -8.161 -6.981 -0.111 1.00 0.00 C ATOM 1115 CD1 TYR A 71 -7.991 -6.081 -1.157 1.00 0.00 C ATOM 1116 CD2 TYR A 71 -7.027 -7.481 0.510 1.00 0.00 C ATOM 1117 CE1 TYR A 71 -6.730 -5.697 -1.570 1.00 0.00 C ATOM 1118 CE2 TYR A 71 -5.764 -7.102 0.105 1.00 0.00 C ATOM 1119 CZ TYR A 71 -5.621 -6.212 -0.935 1.00 0.00 C ATOM 1120 OH TYR A 71 -4.361 -5.831 -1.339 1.00 0.00 O ATOM 0 H TYR A 71 -11.772 -8.407 0.792 1.00 0.00 H new ATOM 0 HA TYR A 71 -10.493 -7.569 -1.557 1.00 0.00 H new ATOM 0 HB2 TYR A 71 -10.120 -6.508 0.589 1.00 0.00 H new ATOM 0 HB3 TYR A 71 -9.454 -7.985 1.257 1.00 0.00 H new ATOM 0 HD1 TYR A 71 -8.859 -5.675 -1.655 1.00 0.00 H new ATOM 0 HD2 TYR A 71 -7.134 -8.180 1.326 1.00 0.00 H new ATOM 0 HE1 TYR A 71 -6.614 -4.998 -2.385 1.00 0.00 H new ATOM 0 HE2 TYR A 71 -4.892 -7.502 0.601 1.00 0.00 H new ATOM 0 HH TYR A 71 -3.712 -6.515 -1.074 1.00 0.00 H new