USER MOD reduce.3.24.130724 H: found=0, std=0, add=342, rem=0, adj=14 USER MOD reduce.3.24.130724 removed 343 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 56 ASN :FLIP amide:sc= -0.683 F(o=-2.4,f=-0.68) USER MOD Set 1.2: A 57 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Set 2.1: A 46 THR OG1 : rot 180:sc= 0 USER MOD Set 2.2: A 48 SER OG : rot 180:sc= 0.0852 USER MOD Single : A 13 GLN :FLIP amide:sc= -1.67 F(o=-2.5!,f=-1.7) USER MOD Single : A 15 THR OG1 : rot 180:sc= 0 USER MOD Single : A 19 ASN : amide:sc= -1.04 K(o=-1,f=-1.6!) USER MOD Single : A 21 TYR OH : rot 30:sc= -2.35 USER MOD Single : A 23 TYR OH : rot 180:sc= 0 USER MOD Single : A 24 SER OG : rot 111:sc= 1.23 USER MOD Single : A 25 HIS : no HD1:sc= -0.287 X(o=-0.29,f=0.026) USER MOD Single : A 27 SER OG : rot 180:sc= 0 USER MOD Single : A 28 ASN : amide:sc= -0.121 X(o=-0.12,f=0) USER MOD Single : A 30 TYR OH : rot 180:sc= 0 USER MOD Single : A 32 SER OG : rot 180:sc= 0.0144 USER MOD Single : A 36 LYS NZ :NH3+ -137:sc= -1.8 (180deg=-2.44!) USER MOD Single : A 41 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 42 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 43 CYS SG : rot -150:sc= -1.69! USER MOD Single : A 49 GLN : amide:sc= -0.397 X(o=-0.4,f=-0.4) USER MOD Single : A 51 SER OG : rot 180:sc= -0.244 USER MOD Single : A 52 ASN : amide:sc= -3.14 K(o=-3.1,f=-5.8!) USER MOD ----------------------------------------------------------------- ATOM 186 N GLN A 13 7.319 -1.430 -3.707 1.00 15.00 N ATOM 187 CA GLN A 13 6.294 -2.468 -3.774 1.00 15.00 C ATOM 188 C GLN A 13 4.921 -1.911 -4.150 1.00 15.00 C ATOM 189 O GLN A 13 3.962 -2.668 -4.291 1.00 15.00 O ATOM 190 CB GLN A 13 6.208 -3.215 -2.442 1.00 15.00 C ATOM 191 CG GLN A 13 7.182 -4.378 -2.335 1.00 15.00 C ATOM 192 CD GLN A 13 7.056 -5.356 -3.489 1.00 15.00 C ATOM 193 OE1 GLN A 13 7.746 -5.069 -4.589 1.00 15.00 O flip ATOM 194 NE2 GLN A 13 6.349 -6.358 -3.393 1.00 15.00 N flip ATOM 0 HA GLN A 13 6.591 -3.159 -4.563 1.00 15.00 H new ATOM 0 HB2 GLN A 13 6.400 -2.515 -1.629 1.00 15.00 H new ATOM 0 HB3 GLN A 13 5.193 -3.588 -2.309 1.00 15.00 H new ATOM 0 HG2 GLN A 13 8.201 -3.991 -2.301 1.00 15.00 H new ATOM 0 HG3 GLN A 13 7.010 -4.905 -1.397 1.00 15.00 H new ATOM 0 HE21 GLN A 13 5.836 -6.540 -2.530 1.00 15.00 H new ATOM 0 HE22 GLN A 13 6.275 -7.007 -4.176 1.00 15.00 H new ATOM 203 N ALA A 14 4.820 -0.598 -4.323 1.00 15.00 N ATOM 204 CA ALA A 14 3.546 0.009 -4.695 1.00 15.00 C ATOM 205 C ALA A 14 3.058 -0.565 -6.019 1.00 15.00 C ATOM 206 O ALA A 14 1.915 -0.999 -6.139 1.00 15.00 O ATOM 207 CB ALA A 14 3.674 1.520 -4.782 1.00 15.00 C ATOM 0 H ALA A 14 5.592 0.059 -4.214 1.00 15.00 H new ATOM 0 HA ALA A 14 2.813 -0.224 -3.922 1.00 15.00 H new ATOM 0 HB1 ALA A 14 2.712 1.951 -5.061 1.00 15.00 H new ATOM 0 HB2 ALA A 14 3.982 1.915 -3.814 1.00 15.00 H new ATOM 0 HB3 ALA A 14 4.419 1.779 -5.534 1.00 15.00 H new ATOM 213 N THR A 15 3.945 -0.589 -7.006 1.00 15.00 N ATOM 214 CA THR A 15 3.614 -1.139 -8.315 1.00 15.00 C ATOM 215 C THR A 15 3.092 -2.564 -8.160 1.00 15.00 C ATOM 216 O THR A 15 2.312 -3.044 -8.982 1.00 15.00 O ATOM 217 CB THR A 15 4.855 -1.121 -9.211 1.00 15.00 C ATOM 218 OG1 THR A 15 5.044 0.162 -9.780 1.00 15.00 O ATOM 219 CG2 THR A 15 4.813 -2.124 -10.347 1.00 15.00 C ATOM 0 H THR A 15 4.898 -0.235 -6.925 1.00 15.00 H new ATOM 0 HA THR A 15 2.837 -0.530 -8.778 1.00 15.00 H new ATOM 0 HB THR A 15 5.678 -1.393 -8.550 1.00 15.00 H new ATOM 0 HG1 THR A 15 5.843 0.154 -10.348 1.00 15.00 H new ATOM 0 HG21 THR A 15 5.728 -2.047 -10.934 1.00 15.00 H new ATOM 0 HG22 THR A 15 4.726 -3.131 -9.940 1.00 15.00 H new ATOM 0 HG23 THR A 15 3.954 -1.915 -10.985 1.00 15.00 H new ATOM 227 N GLU A 16 3.505 -3.221 -7.079 1.00 15.00 N ATOM 228 CA GLU A 16 3.054 -4.573 -6.793 1.00 15.00 C ATOM 229 C GLU A 16 1.679 -4.492 -6.163 1.00 15.00 C ATOM 230 O GLU A 16 0.811 -5.331 -6.400 1.00 15.00 O ATOM 231 CB GLU A 16 4.032 -5.291 -5.861 1.00 15.00 C ATOM 232 CG GLU A 16 5.137 -6.029 -6.594 1.00 15.00 C ATOM 233 CD GLU A 16 4.645 -7.295 -7.270 1.00 15.00 C ATOM 234 OE1 GLU A 16 3.634 -7.223 -7.999 1.00 15.00 O ATOM 235 OE2 GLU A 16 5.273 -8.356 -7.069 1.00 15.00 O ATOM 0 H GLU A 16 4.151 -2.836 -6.389 1.00 15.00 H new ATOM 0 HA GLU A 16 3.007 -5.147 -7.718 1.00 15.00 H new ATOM 0 HB2 GLU A 16 4.479 -4.562 -5.185 1.00 15.00 H new ATOM 0 HB3 GLU A 16 3.480 -6.000 -5.244 1.00 15.00 H new ATOM 0 HG2 GLU A 16 5.575 -5.369 -7.342 1.00 15.00 H new ATOM 0 HG3 GLU A 16 5.929 -6.282 -5.889 1.00 15.00 H new ATOM 242 N ILE A 17 1.487 -3.432 -5.390 1.00 15.00 N ATOM 243 CA ILE A 17 0.222 -3.162 -4.747 1.00 15.00 C ATOM 244 C ILE A 17 -0.809 -2.859 -5.820 1.00 15.00 C ATOM 245 O ILE A 17 -1.877 -3.465 -5.882 1.00 15.00 O ATOM 246 CB ILE A 17 0.354 -1.941 -3.810 1.00 15.00 C ATOM 247 CG1 ILE A 17 1.084 -2.307 -2.515 1.00 15.00 C ATOM 248 CG2 ILE A 17 -1.010 -1.342 -3.506 1.00 15.00 C ATOM 249 CD1 ILE A 17 0.709 -3.660 -1.964 1.00 15.00 C ATOM 0 H ILE A 17 2.209 -2.738 -5.195 1.00 15.00 H new ATOM 0 HA ILE A 17 -0.082 -4.028 -4.159 1.00 15.00 H new ATOM 0 HB ILE A 17 0.951 -1.191 -4.329 1.00 15.00 H new ATOM 0 HG12 ILE A 17 2.159 -2.284 -2.696 1.00 15.00 H new ATOM 0 HG13 ILE A 17 0.872 -1.547 -1.763 1.00 15.00 H new ATOM 0 HG21 ILE A 17 -0.891 -0.484 -2.845 1.00 15.00 H new ATOM 0 HG22 ILE A 17 -1.482 -1.022 -4.435 1.00 15.00 H new ATOM 0 HG23 ILE A 17 -1.636 -2.091 -3.020 1.00 15.00 H new ATOM 0 HD11 ILE A 17 1.268 -3.847 -1.047 1.00 15.00 H new ATOM 0 HD12 ILE A 17 -0.359 -3.682 -1.749 1.00 15.00 H new ATOM 0 HD13 ILE A 17 0.948 -4.430 -2.697 1.00 15.00 H new ATOM 261 N LEU A 18 -0.442 -1.916 -6.671 1.00 15.00 N ATOM 262 CA LEU A 18 -1.271 -1.490 -7.782 1.00 15.00 C ATOM 263 C LEU A 18 -1.486 -2.640 -8.752 1.00 15.00 C ATOM 264 O LEU A 18 -2.601 -2.887 -9.210 1.00 15.00 O ATOM 265 CB LEU A 18 -0.567 -0.346 -8.498 1.00 15.00 C ATOM 266 CG LEU A 18 -0.191 0.842 -7.609 1.00 15.00 C ATOM 267 CD1 LEU A 18 0.564 1.891 -8.408 1.00 15.00 C ATOM 268 CD2 LEU A 18 -1.433 1.447 -6.966 1.00 15.00 C ATOM 0 H LEU A 18 0.448 -1.421 -6.608 1.00 15.00 H new ATOM 0 HA LEU A 18 -2.242 -1.165 -7.409 1.00 15.00 H new ATOM 0 HB2 LEU A 18 0.339 -0.732 -8.964 1.00 15.00 H new ATOM 0 HB3 LEU A 18 -1.211 0.011 -9.301 1.00 15.00 H new ATOM 0 HG LEU A 18 0.463 0.481 -6.815 1.00 15.00 H new ATOM 0 HD11 LEU A 18 0.822 2.727 -7.758 1.00 15.00 H new ATOM 0 HD12 LEU A 18 1.475 1.452 -8.815 1.00 15.00 H new ATOM 0 HD13 LEU A 18 -0.063 2.247 -9.225 1.00 15.00 H new ATOM 0 HD21 LEU A 18 -1.144 2.290 -6.338 1.00 15.00 H new ATOM 0 HD22 LEU A 18 -2.115 1.791 -7.744 1.00 15.00 H new ATOM 0 HD23 LEU A 18 -1.930 0.693 -6.355 1.00 15.00 H new ATOM 280 N ASN A 19 -0.401 -3.342 -9.055 1.00 15.00 N ATOM 281 CA ASN A 19 -0.457 -4.476 -9.966 1.00 15.00 C ATOM 282 C ASN A 19 -1.304 -5.581 -9.362 1.00 15.00 C ATOM 283 O ASN A 19 -2.252 -6.062 -9.983 1.00 15.00 O ATOM 284 CB ASN A 19 0.951 -4.996 -10.265 1.00 15.00 C ATOM 285 CG ASN A 19 0.942 -6.175 -11.220 1.00 15.00 C ATOM 286 OD1 ASN A 19 0.865 -6.004 -12.436 1.00 15.00 O ATOM 287 ND2 ASN A 19 1.022 -7.382 -10.670 1.00 15.00 N ATOM 0 H ASN A 19 0.528 -3.145 -8.683 1.00 15.00 H new ATOM 0 HA ASN A 19 -0.910 -4.150 -10.902 1.00 15.00 H new ATOM 0 HB2 ASN A 19 1.550 -4.191 -10.692 1.00 15.00 H new ATOM 0 HB3 ASN A 19 1.432 -5.291 -9.332 1.00 15.00 H new ATOM 0 HD21 ASN A 19 1.021 -8.213 -11.261 1.00 15.00 H new ATOM 0 HD22 ASN A 19 1.084 -7.477 -9.656 1.00 15.00 H new ATOM 294 N GLU A 20 -0.969 -5.967 -8.138 1.00 15.00 N ATOM 295 CA GLU A 20 -1.712 -7.001 -7.441 1.00 15.00 C ATOM 296 C GLU A 20 -3.139 -6.538 -7.186 1.00 15.00 C ATOM 297 O GLU A 20 -4.056 -7.353 -7.088 1.00 15.00 O ATOM 298 CB GLU A 20 -1.032 -7.355 -6.117 1.00 15.00 C ATOM 299 CG GLU A 20 0.320 -8.031 -6.286 1.00 15.00 C ATOM 300 CD GLU A 20 0.349 -9.433 -5.710 1.00 15.00 C ATOM 301 OE1 GLU A 20 -0.363 -10.309 -6.241 1.00 15.00 O ATOM 302 OE2 GLU A 20 1.086 -9.654 -4.726 1.00 15.00 O ATOM 0 H GLU A 20 -0.188 -5.578 -7.610 1.00 15.00 H new ATOM 0 HA GLU A 20 -1.733 -7.892 -8.068 1.00 15.00 H new ATOM 0 HB2 GLU A 20 -0.903 -6.445 -5.530 1.00 15.00 H new ATOM 0 HB3 GLU A 20 -1.688 -8.012 -5.546 1.00 15.00 H new ATOM 0 HG2 GLU A 20 0.571 -8.073 -7.346 1.00 15.00 H new ATOM 0 HG3 GLU A 20 1.087 -7.427 -5.801 1.00 15.00 H new ATOM 309 N TYR A 21 -3.325 -5.222 -7.085 1.00 15.00 N ATOM 310 CA TYR A 21 -4.653 -4.668 -6.846 1.00 15.00 C ATOM 311 C TYR A 21 -5.461 -4.603 -8.139 1.00 15.00 C ATOM 312 O TYR A 21 -6.652 -4.904 -8.152 1.00 15.00 O ATOM 313 CB TYR A 21 -4.554 -3.273 -6.229 1.00 15.00 C ATOM 314 CG TYR A 21 -5.889 -2.572 -6.128 1.00 15.00 C ATOM 315 CD1 TYR A 21 -7.010 -3.247 -5.666 1.00 15.00 C ATOM 316 CD2 TYR A 21 -6.031 -1.243 -6.503 1.00 15.00 C ATOM 317 CE1 TYR A 21 -8.236 -2.617 -5.578 1.00 15.00 C ATOM 318 CE2 TYR A 21 -7.252 -0.604 -6.417 1.00 15.00 C ATOM 319 CZ TYR A 21 -8.353 -1.296 -5.953 1.00 15.00 C ATOM 320 OH TYR A 21 -9.572 -0.664 -5.867 1.00 15.00 O ATOM 0 H TYR A 21 -2.581 -4.529 -7.164 1.00 15.00 H new ATOM 0 HA TYR A 21 -5.165 -5.330 -6.148 1.00 15.00 H new ATOM 0 HB2 TYR A 21 -4.116 -3.353 -5.234 1.00 15.00 H new ATOM 0 HB3 TYR A 21 -3.876 -2.665 -6.828 1.00 15.00 H new ATOM 0 HD1 TYR A 21 -6.922 -4.282 -5.370 1.00 15.00 H new ATOM 0 HD2 TYR A 21 -5.172 -0.700 -6.868 1.00 15.00 H new ATOM 0 HE1 TYR A 21 -9.099 -3.157 -5.217 1.00 15.00 H new ATOM 0 HE2 TYR A 21 -7.345 0.431 -6.711 1.00 15.00 H new ATOM 0 HH TYR A 21 -10.093 -1.056 -5.136 1.00 15.00 H new ATOM 330 N PHE A 22 -4.805 -4.194 -9.217 1.00 15.00 N ATOM 331 CA PHE A 22 -5.459 -4.070 -10.515 1.00 15.00 C ATOM 332 C PHE A 22 -5.644 -5.432 -11.176 1.00 15.00 C ATOM 333 O PHE A 22 -6.765 -5.829 -11.495 1.00 15.00 O ATOM 334 CB PHE A 22 -4.636 -3.152 -11.420 1.00 15.00 C ATOM 335 CG PHE A 22 -5.088 -3.136 -12.853 1.00 15.00 C ATOM 336 CD1 PHE A 22 -6.428 -2.987 -13.171 1.00 15.00 C ATOM 337 CD2 PHE A 22 -4.168 -3.267 -13.882 1.00 15.00 C ATOM 338 CE1 PHE A 22 -6.844 -2.970 -14.489 1.00 15.00 C ATOM 339 CE2 PHE A 22 -4.578 -3.252 -15.202 1.00 15.00 C ATOM 340 CZ PHE A 22 -5.917 -3.102 -15.506 1.00 15.00 C ATOM 0 H PHE A 22 -3.817 -3.941 -9.219 1.00 15.00 H new ATOM 0 HA PHE A 22 -6.448 -3.638 -10.360 1.00 15.00 H new ATOM 0 HB2 PHE A 22 -4.679 -2.137 -11.025 1.00 15.00 H new ATOM 0 HB3 PHE A 22 -3.592 -3.464 -11.383 1.00 15.00 H new ATOM 0 HD1 PHE A 22 -7.156 -2.883 -12.380 1.00 15.00 H new ATOM 0 HD2 PHE A 22 -3.120 -3.382 -13.650 1.00 15.00 H new ATOM 0 HE1 PHE A 22 -7.892 -2.854 -14.724 1.00 15.00 H new ATOM 0 HE2 PHE A 22 -3.852 -3.357 -15.995 1.00 15.00 H new ATOM 0 HZ PHE A 22 -6.239 -3.088 -16.537 1.00 15.00 H new ATOM 350 N TYR A 23 -4.540 -6.139 -11.384 1.00 15.00 N ATOM 351 CA TYR A 23 -4.583 -7.453 -12.015 1.00 15.00 C ATOM 352 C TYR A 23 -5.635 -8.342 -11.355 1.00 15.00 C ATOM 353 O TYR A 23 -6.638 -8.690 -11.970 1.00 15.00 O ATOM 354 CB TYR A 23 -3.212 -8.127 -11.934 1.00 15.00 C ATOM 355 CG TYR A 23 -2.244 -7.665 -13.000 1.00 15.00 C ATOM 356 CD1 TYR A 23 -2.181 -6.329 -13.377 1.00 15.00 C ATOM 357 CD2 TYR A 23 -1.393 -8.565 -13.629 1.00 15.00 C ATOM 358 CE1 TYR A 23 -1.297 -5.904 -14.351 1.00 15.00 C ATOM 359 CE2 TYR A 23 -0.506 -8.147 -14.602 1.00 15.00 C ATOM 360 CZ TYR A 23 -0.462 -6.816 -14.959 1.00 15.00 C ATOM 361 OH TYR A 23 0.420 -6.396 -15.929 1.00 15.00 O ATOM 0 H TYR A 23 -3.605 -5.825 -11.125 1.00 15.00 H new ATOM 0 HA TYR A 23 -4.853 -7.314 -13.062 1.00 15.00 H new ATOM 0 HB2 TYR A 23 -2.779 -7.932 -10.953 1.00 15.00 H new ATOM 0 HB3 TYR A 23 -3.342 -9.206 -12.017 1.00 15.00 H new ATOM 0 HD1 TYR A 23 -2.833 -5.611 -12.901 1.00 15.00 H new ATOM 0 HD2 TYR A 23 -1.425 -9.609 -13.353 1.00 15.00 H new ATOM 0 HE1 TYR A 23 -1.261 -4.862 -14.634 1.00 15.00 H new ATOM 0 HE2 TYR A 23 0.150 -8.859 -15.081 1.00 15.00 H new ATOM 0 HH TYR A 23 0.936 -7.162 -16.256 1.00 15.00 H new ATOM 371 N SER A 24 -5.399 -8.683 -10.087 1.00 15.00 N ATOM 372 CA SER A 24 -6.324 -9.499 -9.302 1.00 15.00 C ATOM 373 C SER A 24 -7.758 -9.119 -9.616 1.00 15.00 C ATOM 374 O SER A 24 -8.664 -9.950 -9.642 1.00 15.00 O ATOM 375 CB SER A 24 -6.051 -9.323 -7.807 1.00 15.00 C ATOM 376 OG SER A 24 -4.779 -9.842 -7.456 1.00 15.00 O ATOM 0 H SER A 24 -4.562 -8.401 -9.577 1.00 15.00 H new ATOM 0 HA SER A 24 -6.172 -10.545 -9.566 1.00 15.00 H new ATOM 0 HB2 SER A 24 -6.100 -8.266 -7.547 1.00 15.00 H new ATOM 0 HB3 SER A 24 -6.825 -9.829 -7.231 1.00 15.00 H new ATOM 0 HG SER A 24 -4.180 -9.105 -7.216 1.00 15.00 H new ATOM 382 N HIS A 25 -7.929 -7.824 -9.813 1.00 15.00 N ATOM 383 CA HIS A 25 -9.214 -7.229 -10.086 1.00 15.00 C ATOM 384 C HIS A 25 -9.330 -6.785 -11.539 1.00 15.00 C ATOM 385 O HIS A 25 -9.987 -5.790 -11.845 1.00 15.00 O ATOM 386 CB HIS A 25 -9.366 -6.035 -9.167 1.00 15.00 C ATOM 387 CG HIS A 25 -9.639 -6.416 -7.748 1.00 15.00 C ATOM 388 ND1 HIS A 25 -10.739 -7.149 -7.367 1.00 15.00 N ATOM 389 CD2 HIS A 25 -8.931 -6.185 -6.618 1.00 15.00 C ATOM 390 CE1 HIS A 25 -10.697 -7.353 -6.065 1.00 15.00 C ATOM 391 NE2 HIS A 25 -9.611 -6.777 -5.585 1.00 15.00 N ATOM 0 H HIS A 25 -7.164 -7.150 -9.786 1.00 15.00 H new ATOM 0 HA HIS A 25 -10.001 -7.963 -9.913 1.00 15.00 H new ATOM 0 HB2 HIS A 25 -8.456 -5.436 -9.207 1.00 15.00 H new ATOM 0 HB3 HIS A 25 -10.179 -5.406 -9.530 1.00 15.00 H new ATOM 0 HD2 HIS A 25 -8.004 -5.637 -6.544 1.00 15.00 H new ATOM 0 HE1 HIS A 25 -11.428 -7.900 -5.488 1.00 15.00 H new ATOM 0 HE2 HIS A 25 -9.324 -6.773 -4.606 1.00 15.00 H new ATOM 400 N LEU A 26 -8.684 -7.524 -12.424 1.00 15.00 N ATOM 401 CA LEU A 26 -8.701 -7.214 -13.845 1.00 15.00 C ATOM 402 C LEU A 26 -10.083 -7.467 -14.443 1.00 15.00 C ATOM 403 O LEU A 26 -10.452 -6.867 -15.453 1.00 15.00 O ATOM 404 CB LEU A 26 -7.638 -8.046 -14.562 1.00 15.00 C ATOM 405 CG LEU A 26 -7.769 -8.120 -16.081 1.00 15.00 C ATOM 406 CD1 LEU A 26 -7.755 -6.726 -16.689 1.00 15.00 C ATOM 407 CD2 LEU A 26 -6.650 -8.971 -16.657 1.00 15.00 C ATOM 0 H LEU A 26 -8.137 -8.350 -12.182 1.00 15.00 H new ATOM 0 HA LEU A 26 -8.474 -6.156 -13.978 1.00 15.00 H new ATOM 0 HB2 LEU A 26 -6.658 -7.636 -14.320 1.00 15.00 H new ATOM 0 HB3 LEU A 26 -7.667 -9.060 -14.163 1.00 15.00 H new ATOM 0 HG LEU A 26 -8.723 -8.585 -16.329 1.00 15.00 H new ATOM 0 HD11 LEU A 26 -7.849 -6.801 -17.772 1.00 15.00 H new ATOM 0 HD12 LEU A 26 -8.588 -6.147 -16.291 1.00 15.00 H new ATOM 0 HD13 LEU A 26 -6.817 -6.230 -16.440 1.00 15.00 H new ATOM 0 HD21 LEU A 26 -6.751 -9.019 -17.741 1.00 15.00 H new ATOM 0 HD22 LEU A 26 -5.687 -8.528 -16.401 1.00 15.00 H new ATOM 0 HD23 LEU A 26 -6.708 -9.977 -16.242 1.00 15.00 H new ATOM 419 N SER A 27 -10.846 -8.352 -13.811 1.00 15.00 N ATOM 420 CA SER A 27 -12.188 -8.675 -14.280 1.00 15.00 C ATOM 421 C SER A 27 -13.125 -7.487 -14.081 1.00 15.00 C ATOM 422 O SER A 27 -14.081 -7.303 -14.833 1.00 15.00 O ATOM 423 CB SER A 27 -12.729 -9.900 -13.540 1.00 15.00 C ATOM 424 OG SER A 27 -13.188 -10.885 -14.450 1.00 15.00 O ATOM 0 H SER A 27 -10.558 -8.858 -12.973 1.00 15.00 H new ATOM 0 HA SER A 27 -12.134 -8.902 -15.345 1.00 15.00 H new ATOM 0 HB2 SER A 27 -11.947 -10.321 -12.907 1.00 15.00 H new ATOM 0 HB3 SER A 27 -13.545 -9.600 -12.882 1.00 15.00 H new ATOM 0 HG SER A 27 -13.527 -11.658 -13.952 1.00 15.00 H new ATOM 430 N ASN A 28 -12.838 -6.682 -13.062 1.00 15.00 N ATOM 431 CA ASN A 28 -13.649 -5.509 -12.759 1.00 15.00 C ATOM 432 C ASN A 28 -12.939 -4.610 -11.748 1.00 15.00 C ATOM 433 O ASN A 28 -13.373 -4.484 -10.602 1.00 15.00 O ATOM 434 CB ASN A 28 -15.016 -5.933 -12.218 1.00 15.00 C ATOM 435 CG ASN A 28 -16.107 -4.936 -12.558 1.00 15.00 C ATOM 436 OD1 ASN A 28 -16.768 -4.395 -11.672 1.00 15.00 O ATOM 437 ND2 ASN A 28 -16.303 -4.690 -13.848 1.00 15.00 N ATOM 0 H ASN A 28 -12.048 -6.822 -12.432 1.00 15.00 H new ATOM 0 HA ASN A 28 -13.795 -4.946 -13.681 1.00 15.00 H new ATOM 0 HB2 ASN A 28 -15.279 -6.909 -12.627 1.00 15.00 H new ATOM 0 HB3 ASN A 28 -14.956 -6.047 -11.136 1.00 15.00 H new ATOM 0 HD21 ASN A 28 -17.025 -4.030 -14.137 1.00 15.00 H new ATOM 0 HD22 ASN A 28 -15.732 -5.161 -14.550 1.00 15.00 H new ATOM 444 N PRO A 29 -11.832 -3.969 -12.162 1.00 15.00 N ATOM 445 CA PRO A 29 -11.065 -3.083 -11.293 1.00 15.00 C ATOM 446 C PRO A 29 -11.674 -1.686 -11.205 1.00 15.00 C ATOM 447 O PRO A 29 -12.321 -1.346 -10.215 1.00 15.00 O ATOM 448 CB PRO A 29 -9.686 -3.042 -11.954 1.00 15.00 C ATOM 449 CG PRO A 29 -9.908 -3.381 -13.395 1.00 15.00 C ATOM 450 CD PRO A 29 -11.250 -4.064 -13.510 1.00 15.00 C ATOM 0 HA PRO A 29 -11.040 -3.438 -10.263 1.00 15.00 H new ATOM 0 HB2 PRO A 29 -9.233 -2.056 -11.851 1.00 15.00 H new ATOM 0 HB3 PRO A 29 -9.008 -3.755 -11.486 1.00 15.00 H new ATOM 0 HG2 PRO A 29 -9.885 -2.479 -14.007 1.00 15.00 H new ATOM 0 HG3 PRO A 29 -9.115 -4.034 -13.760 1.00 15.00 H new ATOM 0 HD2 PRO A 29 -11.882 -3.573 -14.250 1.00 15.00 H new ATOM 0 HD3 PRO A 29 -11.141 -5.103 -13.822 1.00 15.00 H new ATOM 458 N TYR A 30 -11.471 -0.883 -12.250 1.00 15.00 N ATOM 459 CA TYR A 30 -12.004 0.475 -12.304 1.00 15.00 C ATOM 460 C TYR A 30 -11.905 1.171 -10.947 1.00 15.00 C ATOM 461 O TYR A 30 -12.919 1.461 -10.312 1.00 15.00 O ATOM 462 CB TYR A 30 -13.454 0.433 -12.777 1.00 15.00 C ATOM 463 CG TYR A 30 -13.609 0.212 -14.269 1.00 15.00 C ATOM 464 CD1 TYR A 30 -12.516 -0.120 -15.066 1.00 15.00 C ATOM 465 CD2 TYR A 30 -14.852 0.330 -14.879 1.00 15.00 C ATOM 466 CE1 TYR A 30 -12.661 -0.324 -16.424 1.00 15.00 C ATOM 467 CE2 TYR A 30 -15.003 0.126 -16.237 1.00 15.00 C ATOM 468 CZ TYR A 30 -13.905 -0.201 -17.005 1.00 15.00 C ATOM 469 OH TYR A 30 -14.052 -0.405 -18.357 1.00 15.00 O ATOM 0 H TYR A 30 -10.937 -1.154 -13.076 1.00 15.00 H new ATOM 0 HA TYR A 30 -11.406 1.052 -13.010 1.00 15.00 H new ATOM 0 HB2 TYR A 30 -13.976 -0.363 -12.246 1.00 15.00 H new ATOM 0 HB3 TYR A 30 -13.941 1.370 -12.506 1.00 15.00 H new ATOM 0 HD1 TYR A 30 -11.540 -0.219 -14.615 1.00 15.00 H new ATOM 0 HD2 TYR A 30 -15.715 0.585 -14.281 1.00 15.00 H new ATOM 0 HE1 TYR A 30 -11.803 -0.579 -17.029 1.00 15.00 H new ATOM 0 HE2 TYR A 30 -15.976 0.222 -16.695 1.00 15.00 H new ATOM 0 HH TYR A 30 -14.992 -0.281 -18.606 1.00 15.00 H new ATOM 479 N PRO A 31 -10.674 1.448 -10.487 1.00 15.00 N ATOM 480 CA PRO A 31 -10.442 2.109 -9.200 1.00 15.00 C ATOM 481 C PRO A 31 -11.240 3.399 -9.060 1.00 15.00 C ATOM 482 O PRO A 31 -10.775 4.473 -9.444 1.00 15.00 O ATOM 483 CB PRO A 31 -8.943 2.412 -9.216 1.00 15.00 C ATOM 484 CG PRO A 31 -8.359 1.409 -10.147 1.00 15.00 C ATOM 485 CD PRO A 31 -9.413 1.134 -11.184 1.00 15.00 C ATOM 0 HA PRO A 31 -10.755 1.485 -8.363 1.00 15.00 H new ATOM 0 HB2 PRO A 31 -8.749 3.429 -9.558 1.00 15.00 H new ATOM 0 HB3 PRO A 31 -8.512 2.324 -8.219 1.00 15.00 H new ATOM 0 HG2 PRO A 31 -7.449 1.791 -10.609 1.00 15.00 H new ATOM 0 HG3 PRO A 31 -8.088 0.496 -9.616 1.00 15.00 H new ATOM 0 HD2 PRO A 31 -9.278 1.757 -12.068 1.00 15.00 H new ATOM 0 HD3 PRO A 31 -9.387 0.097 -11.518 1.00 15.00 H new ATOM 493 N SER A 32 -12.441 3.290 -8.502 1.00 15.00 N ATOM 494 CA SER A 32 -13.298 4.453 -8.308 1.00 15.00 C ATOM 495 C SER A 32 -12.589 5.503 -7.461 1.00 15.00 C ATOM 496 O SER A 32 -11.388 5.404 -7.210 1.00 15.00 O ATOM 497 CB SER A 32 -14.611 4.042 -7.642 1.00 15.00 C ATOM 498 OG SER A 32 -15.070 2.799 -8.142 1.00 15.00 O ATOM 0 H SER A 32 -12.842 2.410 -8.177 1.00 15.00 H new ATOM 0 HA SER A 32 -13.519 4.883 -9.285 1.00 15.00 H new ATOM 0 HB2 SER A 32 -14.469 3.973 -6.563 1.00 15.00 H new ATOM 0 HB3 SER A 32 -15.366 4.809 -7.816 1.00 15.00 H new ATOM 0 HG SER A 32 -15.910 2.558 -7.699 1.00 15.00 H new ATOM 504 N GLU A 33 -13.336 6.508 -7.019 1.00 15.00 N ATOM 505 CA GLU A 33 -12.769 7.570 -6.199 1.00 15.00 C ATOM 506 C GLU A 33 -12.164 7.003 -4.919 1.00 15.00 C ATOM 507 O GLU A 33 -11.185 7.532 -4.397 1.00 15.00 O ATOM 508 CB GLU A 33 -13.839 8.611 -5.858 1.00 15.00 C ATOM 509 CG GLU A 33 -15.006 8.052 -5.060 1.00 15.00 C ATOM 510 CD GLU A 33 -16.134 7.558 -5.945 1.00 15.00 C ATOM 511 OE1 GLU A 33 -16.454 8.245 -6.938 1.00 15.00 O ATOM 512 OE2 GLU A 33 -16.697 6.484 -5.647 1.00 15.00 O ATOM 0 H GLU A 33 -14.332 6.609 -7.214 1.00 15.00 H new ATOM 0 HA GLU A 33 -11.977 8.053 -6.771 1.00 15.00 H new ATOM 0 HB2 GLU A 33 -13.378 9.420 -5.292 1.00 15.00 H new ATOM 0 HB3 GLU A 33 -14.218 9.045 -6.783 1.00 15.00 H new ATOM 0 HG2 GLU A 33 -14.654 7.232 -4.435 1.00 15.00 H new ATOM 0 HG3 GLU A 33 -15.386 8.823 -4.390 1.00 15.00 H new ATOM 519 N GLU A 34 -12.755 5.923 -4.417 1.00 15.00 N ATOM 520 CA GLU A 34 -12.276 5.283 -3.196 1.00 15.00 C ATOM 521 C GLU A 34 -10.947 4.567 -3.424 1.00 15.00 C ATOM 522 O GLU A 34 -9.965 4.831 -2.731 1.00 15.00 O ATOM 523 CB GLU A 34 -13.318 4.292 -2.674 1.00 15.00 C ATOM 524 CG GLU A 34 -13.282 4.108 -1.166 1.00 15.00 C ATOM 525 CD GLU A 34 -14.066 2.894 -0.709 1.00 15.00 C ATOM 526 OE1 GLU A 34 -13.570 1.762 -0.896 1.00 15.00 O ATOM 527 OE2 GLU A 34 -15.176 3.074 -0.165 1.00 15.00 O ATOM 0 H GLU A 34 -13.568 5.472 -4.837 1.00 15.00 H new ATOM 0 HA GLU A 34 -12.116 6.064 -2.453 1.00 15.00 H new ATOM 0 HB2 GLU A 34 -14.311 4.634 -2.966 1.00 15.00 H new ATOM 0 HB3 GLU A 34 -13.160 3.326 -3.153 1.00 15.00 H new ATOM 0 HG2 GLU A 34 -12.246 4.011 -0.840 1.00 15.00 H new ATOM 0 HG3 GLU A 34 -13.686 4.999 -0.685 1.00 15.00 H new ATOM 534 N ALA A 35 -10.924 3.659 -4.395 1.00 15.00 N ATOM 535 CA ALA A 35 -9.715 2.903 -4.707 1.00 15.00 C ATOM 536 C ALA A 35 -8.529 3.834 -4.931 1.00 15.00 C ATOM 537 O ALA A 35 -7.457 3.639 -4.360 1.00 15.00 O ATOM 538 CB ALA A 35 -9.942 2.032 -5.933 1.00 15.00 C ATOM 0 H ALA A 35 -11.728 3.429 -4.979 1.00 15.00 H new ATOM 0 HA ALA A 35 -9.485 2.263 -3.855 1.00 15.00 H new ATOM 0 HB1 ALA A 35 -9.033 1.473 -6.156 1.00 15.00 H new ATOM 0 HB2 ALA A 35 -10.758 1.336 -5.739 1.00 15.00 H new ATOM 0 HB3 ALA A 35 -10.198 2.662 -6.785 1.00 15.00 H new ATOM 544 N LYS A 36 -8.735 4.851 -5.756 1.00 15.00 N ATOM 545 CA LYS A 36 -7.690 5.824 -6.051 1.00 15.00 C ATOM 546 C LYS A 36 -7.222 6.501 -4.767 1.00 15.00 C ATOM 547 O LYS A 36 -6.092 6.296 -4.323 1.00 15.00 O ATOM 548 CB LYS A 36 -8.220 6.856 -7.055 1.00 15.00 C ATOM 549 CG LYS A 36 -7.452 8.165 -7.069 1.00 15.00 C ATOM 550 CD LYS A 36 -8.132 9.222 -6.212 1.00 15.00 C ATOM 551 CE LYS A 36 -8.319 10.528 -6.970 1.00 15.00 C ATOM 552 NZ LYS A 36 -7.436 11.607 -6.448 1.00 15.00 N ATOM 0 H LYS A 36 -9.619 5.025 -6.235 1.00 15.00 H new ATOM 0 HA LYS A 36 -6.834 5.315 -6.493 1.00 15.00 H new ATOM 0 HB2 LYS A 36 -8.192 6.421 -8.054 1.00 15.00 H new ATOM 0 HB3 LYS A 36 -9.265 7.064 -6.827 1.00 15.00 H new ATOM 0 HG2 LYS A 36 -6.439 7.997 -6.705 1.00 15.00 H new ATOM 0 HG3 LYS A 36 -7.366 8.526 -8.094 1.00 15.00 H new ATOM 0 HD2 LYS A 36 -9.102 8.852 -5.880 1.00 15.00 H new ATOM 0 HD3 LYS A 36 -7.537 9.403 -5.317 1.00 15.00 H new ATOM 0 HE2 LYS A 36 -8.108 10.367 -8.027 1.00 15.00 H new ATOM 0 HE3 LYS A 36 -9.360 10.844 -6.897 1.00 15.00 H new ATOM 0 HZ1 LYS A 36 -7.974 12.494 -6.382 1.00 15.00 H new ATOM 0 HZ2 LYS A 36 -7.086 11.343 -5.505 1.00 15.00 H new ATOM 0 HZ3 LYS A 36 -6.630 11.738 -7.092 1.00 15.00 H new ATOM 566 N GLU A 37 -8.098 7.301 -4.169 1.00 15.00 N ATOM 567 CA GLU A 37 -7.772 7.997 -2.928 1.00 15.00 C ATOM 568 C GLU A 37 -7.186 7.029 -1.900 1.00 15.00 C ATOM 569 O GLU A 37 -6.441 7.434 -1.011 1.00 15.00 O ATOM 570 CB GLU A 37 -9.014 8.683 -2.355 1.00 15.00 C ATOM 571 CG GLU A 37 -8.859 10.187 -2.202 1.00 15.00 C ATOM 572 CD GLU A 37 -9.663 10.739 -1.041 1.00 15.00 C ATOM 573 OE1 GLU A 37 -10.850 10.371 -0.912 1.00 15.00 O ATOM 574 OE2 GLU A 37 -9.106 11.539 -0.260 1.00 15.00 O ATOM 0 H GLU A 37 -9.037 7.484 -4.522 1.00 15.00 H new ATOM 0 HA GLU A 37 -7.024 8.757 -3.154 1.00 15.00 H new ATOM 0 HB2 GLU A 37 -9.865 8.478 -3.004 1.00 15.00 H new ATOM 0 HB3 GLU A 37 -9.243 8.248 -1.382 1.00 15.00 H new ATOM 0 HG2 GLU A 37 -7.806 10.427 -2.057 1.00 15.00 H new ATOM 0 HG3 GLU A 37 -9.174 10.677 -3.123 1.00 15.00 H new ATOM 581 N GLU A 38 -7.523 5.749 -2.030 1.00 15.00 N ATOM 582 CA GLU A 38 -7.019 4.734 -1.113 1.00 15.00 C ATOM 583 C GLU A 38 -5.545 4.451 -1.383 1.00 15.00 C ATOM 584 O GLU A 38 -4.692 4.691 -0.529 1.00 15.00 O ATOM 585 CB GLU A 38 -7.826 3.443 -1.248 1.00 15.00 C ATOM 586 CG GLU A 38 -9.054 3.396 -0.353 1.00 15.00 C ATOM 587 CD GLU A 38 -8.830 2.571 0.899 1.00 15.00 C ATOM 588 OE1 GLU A 38 -8.241 3.104 1.863 1.00 15.00 O ATOM 589 OE2 GLU A 38 -9.243 1.393 0.915 1.00 15.00 O ATOM 0 H GLU A 38 -8.141 5.392 -2.759 1.00 15.00 H new ATOM 0 HA GLU A 38 -7.124 5.113 -0.097 1.00 15.00 H new ATOM 0 HB2 GLU A 38 -8.138 3.327 -2.286 1.00 15.00 H new ATOM 0 HB3 GLU A 38 -7.182 2.596 -1.012 1.00 15.00 H new ATOM 0 HG2 GLU A 38 -9.332 4.411 -0.070 1.00 15.00 H new ATOM 0 HG3 GLU A 38 -9.892 2.980 -0.913 1.00 15.00 H new ATOM 596 N LEU A 39 -5.249 3.946 -2.580 1.00 15.00 N ATOM 597 CA LEU A 39 -3.873 3.640 -2.962 1.00 15.00 C ATOM 598 C LEU A 39 -2.969 4.829 -2.679 1.00 15.00 C ATOM 599 O LEU A 39 -1.844 4.675 -2.208 1.00 15.00 O ATOM 600 CB LEU A 39 -3.793 3.285 -4.444 1.00 15.00 C ATOM 601 CG LEU A 39 -4.724 2.160 -4.893 1.00 15.00 C ATOM 602 CD1 LEU A 39 -4.827 2.127 -6.409 1.00 15.00 C ATOM 603 CD2 LEU A 39 -4.232 0.823 -4.357 1.00 15.00 C ATOM 0 H LEU A 39 -5.942 3.741 -3.300 1.00 15.00 H new ATOM 0 HA LEU A 39 -3.541 2.785 -2.373 1.00 15.00 H new ATOM 0 HB2 LEU A 39 -4.019 4.177 -5.028 1.00 15.00 H new ATOM 0 HB3 LEU A 39 -2.767 3.002 -4.679 1.00 15.00 H new ATOM 0 HG LEU A 39 -5.719 2.348 -4.489 1.00 15.00 H new ATOM 0 HD11 LEU A 39 -5.494 1.320 -6.711 1.00 15.00 H new ATOM 0 HD12 LEU A 39 -5.222 3.077 -6.768 1.00 15.00 H new ATOM 0 HD13 LEU A 39 -3.839 1.960 -6.837 1.00 15.00 H new ATOM 0 HD21 LEU A 39 -4.904 0.030 -4.684 1.00 15.00 H new ATOM 0 HD22 LEU A 39 -3.229 0.627 -4.735 1.00 15.00 H new ATOM 0 HD23 LEU A 39 -4.210 0.854 -3.268 1.00 15.00 H new ATOM 615 N ALA A 40 -3.473 6.019 -2.979 1.00 15.00 N ATOM 616 CA ALA A 40 -2.715 7.240 -2.759 1.00 15.00 C ATOM 617 C ALA A 40 -2.111 7.268 -1.355 1.00 15.00 C ATOM 618 O ALA A 40 -0.899 7.418 -1.192 1.00 15.00 O ATOM 619 CB ALA A 40 -3.603 8.451 -2.984 1.00 15.00 C ATOM 0 H ALA A 40 -4.402 6.163 -3.375 1.00 15.00 H new ATOM 0 HA ALA A 40 -1.893 7.268 -3.474 1.00 15.00 H new ATOM 0 HB1 ALA A 40 -3.027 9.361 -2.817 1.00 15.00 H new ATOM 0 HB2 ALA A 40 -3.978 8.442 -4.007 1.00 15.00 H new ATOM 0 HB3 ALA A 40 -4.443 8.421 -2.289 1.00 15.00 H new ATOM 625 N LYS A 41 -2.967 7.117 -0.346 1.00 15.00 N ATOM 626 CA LYS A 41 -2.529 7.118 1.045 1.00 15.00 C ATOM 627 C LYS A 41 -1.644 5.912 1.351 1.00 15.00 C ATOM 628 O LYS A 41 -0.814 5.963 2.258 1.00 15.00 O ATOM 629 CB LYS A 41 -3.741 7.120 1.988 1.00 15.00 C ATOM 630 CG LYS A 41 -4.651 8.350 1.910 1.00 15.00 C ATOM 631 CD LYS A 41 -4.008 9.538 1.207 1.00 15.00 C ATOM 632 CE LYS A 41 -4.369 9.567 -0.263 1.00 15.00 C ATOM 633 NZ LYS A 41 -5.329 10.659 -0.583 1.00 15.00 N ATOM 0 H LYS A 41 -3.972 6.992 -0.469 1.00 15.00 H new ATOM 0 HA LYS A 41 -1.944 8.024 1.205 1.00 15.00 H new ATOM 0 HB2 LYS A 41 -4.341 6.235 1.778 1.00 15.00 H new ATOM 0 HB3 LYS A 41 -3.380 7.024 3.012 1.00 15.00 H new ATOM 0 HG2 LYS A 41 -5.568 8.081 1.386 1.00 15.00 H new ATOM 0 HG3 LYS A 41 -4.936 8.646 2.920 1.00 15.00 H new ATOM 0 HD2 LYS A 41 -4.333 10.464 1.682 1.00 15.00 H new ATOM 0 HD3 LYS A 41 -2.925 9.486 1.317 1.00 15.00 H new ATOM 0 HE2 LYS A 41 -3.463 9.696 -0.856 1.00 15.00 H new ATOM 0 HE3 LYS A 41 -4.803 8.609 -0.548 1.00 15.00 H new ATOM 0 HZ1 LYS A 41 -5.548 10.642 -1.599 1.00 15.00 H new ATOM 0 HZ2 LYS A 41 -6.204 10.523 -0.038 1.00 15.00 H new ATOM 0 HZ3 LYS A 41 -4.906 11.576 -0.336 1.00 15.00 H new ATOM 647 N LYS A 42 -1.815 4.826 0.595 1.00 15.00 N ATOM 648 CA LYS A 42 -1.017 3.625 0.806 1.00 15.00 C ATOM 649 C LYS A 42 0.458 3.982 0.908 1.00 15.00 C ATOM 650 O LYS A 42 1.082 3.819 1.956 1.00 15.00 O ATOM 651 CB LYS A 42 -1.234 2.633 -0.341 1.00 15.00 C ATOM 652 CG LYS A 42 -1.549 1.225 0.126 1.00 15.00 C ATOM 653 CD LYS A 42 -3.004 1.102 0.540 1.00 15.00 C ATOM 654 CE LYS A 42 -3.892 0.737 -0.640 1.00 15.00 C ATOM 655 NZ LYS A 42 -4.710 -0.477 -0.367 1.00 15.00 N ATOM 0 H LYS A 42 -2.495 4.757 -0.162 1.00 15.00 H new ATOM 0 HA LYS A 42 -1.334 3.160 1.740 1.00 15.00 H new ATOM 0 HB2 LYS A 42 -2.050 2.990 -0.969 1.00 15.00 H new ATOM 0 HB3 LYS A 42 -0.340 2.609 -0.964 1.00 15.00 H new ATOM 0 HG2 LYS A 42 -1.334 0.516 -0.673 1.00 15.00 H new ATOM 0 HG3 LYS A 42 -0.905 0.964 0.966 1.00 15.00 H new ATOM 0 HD2 LYS A 42 -3.099 0.343 1.316 1.00 15.00 H new ATOM 0 HD3 LYS A 42 -3.341 2.044 0.972 1.00 15.00 H new ATOM 0 HE2 LYS A 42 -4.551 1.574 -0.871 1.00 15.00 H new ATOM 0 HE3 LYS A 42 -3.273 0.567 -1.521 1.00 15.00 H new ATOM 0 HZ1 LYS A 42 -5.301 -0.691 -1.196 1.00 15.00 H new ATOM 0 HZ2 LYS A 42 -4.082 -1.282 -0.172 1.00 15.00 H new ATOM 0 HZ3 LYS A 42 -5.320 -0.306 0.458 1.00 15.00 H new ATOM 669 N CYS A 43 1.003 4.478 -0.193 1.00 15.00 N ATOM 670 CA CYS A 43 2.407 4.872 -0.239 1.00 15.00 C ATOM 671 C CYS A 43 2.577 6.359 0.062 1.00 15.00 C ATOM 672 O CYS A 43 3.609 6.781 0.583 1.00 15.00 O ATOM 673 CB CYS A 43 3.008 4.540 -1.606 1.00 15.00 C ATOM 674 SG CYS A 43 4.132 3.126 -1.581 1.00 15.00 S ATOM 0 H CYS A 43 0.496 4.618 -1.067 1.00 15.00 H new ATOM 0 HA CYS A 43 2.937 4.309 0.530 1.00 15.00 H new ATOM 0 HB2 CYS A 43 2.200 4.338 -2.309 1.00 15.00 H new ATOM 0 HB3 CYS A 43 3.544 5.413 -1.979 1.00 15.00 H new ATOM 0 HG CYS A 43 5.036 3.274 -2.503 1.00 15.00 H new ATOM 680 N GLY A 44 1.566 7.149 -0.282 1.00 15.00 N ATOM 681 CA GLY A 44 1.633 8.582 -0.054 1.00 15.00 C ATOM 682 C GLY A 44 2.278 9.305 -1.220 1.00 15.00 C ATOM 683 O GLY A 44 3.113 10.189 -1.032 1.00 15.00 O ATOM 0 H GLY A 44 0.701 6.824 -0.714 1.00 15.00 H new ATOM 0 HA2 GLY A 44 0.628 8.973 0.106 1.00 15.00 H new ATOM 0 HA3 GLY A 44 2.200 8.780 0.856 1.00 15.00 H new ATOM 687 N ILE A 45 1.892 8.911 -2.427 1.00 15.00 N ATOM 688 CA ILE A 45 2.429 9.498 -3.646 1.00 15.00 C ATOM 689 C ILE A 45 1.475 10.551 -4.223 1.00 15.00 C ATOM 690 O ILE A 45 1.021 11.448 -3.513 1.00 15.00 O ATOM 691 CB ILE A 45 2.724 8.384 -4.681 1.00 15.00 C ATOM 692 CG1 ILE A 45 1.479 7.519 -4.916 1.00 15.00 C ATOM 693 CG2 ILE A 45 3.877 7.518 -4.204 1.00 15.00 C ATOM 694 CD1 ILE A 45 1.708 6.382 -5.888 1.00 15.00 C ATOM 0 H ILE A 45 1.201 8.178 -2.587 1.00 15.00 H new ATOM 0 HA ILE A 45 3.363 10.006 -3.405 1.00 15.00 H new ATOM 0 HB ILE A 45 3.000 8.856 -5.624 1.00 15.00 H new ATOM 0 HG12 ILE A 45 1.146 7.110 -3.962 1.00 15.00 H new ATOM 0 HG13 ILE A 45 0.673 8.150 -5.291 1.00 15.00 H new ATOM 0 HG21 ILE A 45 4.075 6.738 -4.940 1.00 15.00 H new ATOM 0 HG22 ILE A 45 4.767 8.134 -4.079 1.00 15.00 H new ATOM 0 HG23 ILE A 45 3.617 7.059 -3.250 1.00 15.00 H new ATOM 0 HD11 ILE A 45 0.786 5.813 -6.006 1.00 15.00 H new ATOM 0 HD12 ILE A 45 2.012 6.785 -6.854 1.00 15.00 H new ATOM 0 HD13 ILE A 45 2.491 5.728 -5.505 1.00 15.00 H new ATOM 706 N THR A 46 1.156 10.409 -5.495 1.00 15.00 N ATOM 707 CA THR A 46 0.250 11.280 -6.190 1.00 15.00 C ATOM 708 C THR A 46 -0.630 10.395 -7.014 1.00 15.00 C ATOM 709 O THR A 46 -0.160 9.455 -7.651 1.00 15.00 O ATOM 710 CB THR A 46 0.976 12.281 -7.079 1.00 15.00 C ATOM 711 OG1 THR A 46 1.822 11.617 -8.001 1.00 15.00 O ATOM 712 CG2 THR A 46 1.818 13.274 -6.307 1.00 15.00 C ATOM 0 H THR A 46 1.533 9.664 -6.081 1.00 15.00 H new ATOM 0 HA THR A 46 -0.320 11.874 -5.476 1.00 15.00 H new ATOM 0 HB THR A 46 0.187 12.829 -7.595 1.00 15.00 H new ATOM 0 HG1 THR A 46 2.277 12.279 -8.563 1.00 15.00 H new ATOM 0 HG21 THR A 46 2.306 13.956 -7.003 1.00 15.00 H new ATOM 0 HG22 THR A 46 1.181 13.842 -5.629 1.00 15.00 H new ATOM 0 HG23 THR A 46 2.574 12.740 -5.732 1.00 15.00 H new ATOM 720 N VAL A 47 -1.899 10.646 -6.957 1.00 15.00 N ATOM 721 CA VAL A 47 -2.836 9.832 -7.645 1.00 15.00 C ATOM 722 C VAL A 47 -2.518 9.667 -9.101 1.00 15.00 C ATOM 723 O VAL A 47 -2.724 8.595 -9.640 1.00 15.00 O ATOM 724 CB VAL A 47 -4.240 10.344 -7.402 1.00 15.00 C ATOM 725 CG1 VAL A 47 -5.129 10.212 -8.615 1.00 15.00 C ATOM 726 CG2 VAL A 47 -4.751 9.555 -6.253 1.00 15.00 C ATOM 0 H VAL A 47 -2.309 11.419 -6.433 1.00 15.00 H new ATOM 0 HA VAL A 47 -2.767 8.824 -7.236 1.00 15.00 H new ATOM 0 HB VAL A 47 -4.234 11.413 -7.190 1.00 15.00 H new ATOM 0 HG11 VAL A 47 -6.122 10.595 -8.381 1.00 15.00 H new ATOM 0 HG12 VAL A 47 -4.705 10.783 -9.441 1.00 15.00 H new ATOM 0 HG13 VAL A 47 -5.202 9.162 -8.900 1.00 15.00 H new ATOM 0 HG21 VAL A 47 -5.767 9.871 -6.018 1.00 15.00 H new ATOM 0 HG22 VAL A 47 -4.751 8.496 -6.510 1.00 15.00 H new ATOM 0 HG23 VAL A 47 -4.111 9.718 -5.386 1.00 15.00 H new ATOM 736 N SER A 48 -1.982 10.677 -9.741 1.00 15.00 N ATOM 737 CA SER A 48 -1.635 10.501 -11.139 1.00 15.00 C ATOM 738 C SER A 48 -0.678 9.321 -11.246 1.00 15.00 C ATOM 739 O SER A 48 -0.692 8.583 -12.230 1.00 15.00 O ATOM 740 CB SER A 48 -1.028 11.771 -11.737 1.00 15.00 C ATOM 741 OG SER A 48 -0.622 12.671 -10.719 1.00 15.00 O ATOM 0 H SER A 48 -1.781 11.594 -9.343 1.00 15.00 H new ATOM 0 HA SER A 48 -2.538 10.298 -11.715 1.00 15.00 H new ATOM 0 HB2 SER A 48 -0.172 11.510 -12.359 1.00 15.00 H new ATOM 0 HB3 SER A 48 -1.757 12.256 -12.386 1.00 15.00 H new ATOM 0 HG SER A 48 -0.236 13.474 -11.127 1.00 15.00 H new ATOM 747 N GLN A 49 0.099 9.099 -10.179 1.00 15.00 N ATOM 748 CA GLN A 49 0.988 7.950 -10.123 1.00 15.00 C ATOM 749 C GLN A 49 0.111 6.716 -10.271 1.00 15.00 C ATOM 750 O GLN A 49 0.416 5.789 -11.018 1.00 15.00 O ATOM 751 CB GLN A 49 1.745 7.919 -8.791 1.00 15.00 C ATOM 752 CG GLN A 49 3.159 7.379 -8.901 1.00 15.00 C ATOM 753 CD GLN A 49 3.989 8.124 -9.929 1.00 15.00 C ATOM 754 OE1 GLN A 49 4.201 9.332 -9.816 1.00 15.00 O ATOM 755 NE2 GLN A 49 4.462 7.406 -10.942 1.00 15.00 N ATOM 0 H GLN A 49 0.125 9.698 -9.354 1.00 15.00 H new ATOM 0 HA GLN A 49 1.737 7.994 -10.914 1.00 15.00 H new ATOM 0 HB2 GLN A 49 1.783 8.929 -8.382 1.00 15.00 H new ATOM 0 HB3 GLN A 49 1.187 7.308 -8.081 1.00 15.00 H new ATOM 0 HG2 GLN A 49 3.646 7.446 -7.928 1.00 15.00 H new ATOM 0 HG3 GLN A 49 3.121 6.323 -9.167 1.00 15.00 H new ATOM 0 HE21 GLN A 49 4.262 6.407 -10.996 1.00 15.00 H new ATOM 0 HE22 GLN A 49 5.025 7.854 -11.665 1.00 15.00 H new ATOM 764 N VAL A 50 -1.027 6.774 -9.579 1.00 15.00 N ATOM 765 CA VAL A 50 -2.041 5.739 -9.631 1.00 15.00 C ATOM 766 C VAL A 50 -2.964 6.031 -10.813 1.00 15.00 C ATOM 767 O VAL A 50 -3.056 5.242 -11.751 1.00 15.00 O ATOM 768 CB VAL A 50 -2.859 5.705 -8.318 1.00 15.00 C ATOM 769 CG1 VAL A 50 -4.107 4.840 -8.453 1.00 15.00 C ATOM 770 CG2 VAL A 50 -1.991 5.220 -7.167 1.00 15.00 C ATOM 0 H VAL A 50 -1.266 7.551 -8.963 1.00 15.00 H new ATOM 0 HA VAL A 50 -1.564 4.767 -9.753 1.00 15.00 H new ATOM 0 HB VAL A 50 -3.189 6.722 -8.106 1.00 15.00 H new ATOM 0 HG11 VAL A 50 -4.654 4.841 -7.510 1.00 15.00 H new ATOM 0 HG12 VAL A 50 -4.743 5.240 -9.243 1.00 15.00 H new ATOM 0 HG13 VAL A 50 -3.817 3.819 -8.703 1.00 15.00 H new ATOM 0 HG21 VAL A 50 -2.580 5.201 -6.250 1.00 15.00 H new ATOM 0 HG22 VAL A 50 -1.626 4.216 -7.384 1.00 15.00 H new ATOM 0 HG23 VAL A 50 -1.144 5.894 -7.041 1.00 15.00 H new ATOM 780 N SER A 51 -3.631 7.193 -10.767 1.00 15.00 N ATOM 781 CA SER A 51 -4.533 7.616 -11.834 1.00 15.00 C ATOM 782 C SER A 51 -4.005 7.216 -13.213 1.00 15.00 C ATOM 783 O SER A 51 -4.746 6.691 -14.045 1.00 15.00 O ATOM 784 CB SER A 51 -4.759 9.133 -11.770 1.00 15.00 C ATOM 785 OG SER A 51 -4.453 9.763 -13.005 1.00 15.00 O ATOM 0 H SER A 51 -3.558 7.856 -9.995 1.00 15.00 H new ATOM 0 HA SER A 51 -5.485 7.106 -11.684 1.00 15.00 H new ATOM 0 HB2 SER A 51 -5.797 9.335 -11.506 1.00 15.00 H new ATOM 0 HB3 SER A 51 -4.140 9.560 -10.981 1.00 15.00 H new ATOM 0 HG SER A 51 -4.610 10.727 -12.928 1.00 15.00 H new ATOM 791 N ASN A 52 -2.725 7.474 -13.446 1.00 15.00 N ATOM 792 CA ASN A 52 -2.092 7.147 -14.725 1.00 15.00 C ATOM 793 C ASN A 52 -1.786 5.653 -14.855 1.00 15.00 C ATOM 794 O ASN A 52 -1.976 5.064 -15.919 1.00 15.00 O ATOM 795 CB ASN A 52 -0.803 7.953 -14.901 1.00 15.00 C ATOM 796 CG ASN A 52 -1.040 9.448 -14.820 1.00 15.00 C ATOM 797 OD1 ASN A 52 -0.338 10.162 -14.104 1.00 15.00 O ATOM 798 ND2 ASN A 52 -2.032 9.931 -15.559 1.00 15.00 N ATOM 0 H ASN A 52 -2.100 7.909 -12.767 1.00 15.00 H new ATOM 0 HA ASN A 52 -2.802 7.410 -15.509 1.00 15.00 H new ATOM 0 HB2 ASN A 52 -0.087 7.659 -14.134 1.00 15.00 H new ATOM 0 HB3 ASN A 52 -0.355 7.711 -15.865 1.00 15.00 H new ATOM 0 HD21 ASN A 52 -2.237 10.930 -15.547 1.00 15.00 H new ATOM 0 HD22 ASN A 52 -2.589 9.303 -16.138 1.00 15.00 H new ATOM 805 N TRP A 53 -1.290 5.052 -13.777 1.00 15.00 N ATOM 806 CA TRP A 53 -0.927 3.634 -13.777 1.00 15.00 C ATOM 807 C TRP A 53 -2.049 2.744 -14.300 1.00 15.00 C ATOM 808 O TRP A 53 -1.847 1.947 -15.217 1.00 15.00 O ATOM 809 CB TRP A 53 -0.565 3.182 -12.365 1.00 15.00 C ATOM 810 CG TRP A 53 0.023 1.806 -12.313 1.00 15.00 C ATOM 811 CD1 TRP A 53 1.346 1.473 -12.250 1.00 15.00 C ATOM 812 CD2 TRP A 53 -0.700 0.573 -12.322 1.00 15.00 C ATOM 813 NE1 TRP A 53 1.487 0.106 -12.218 1.00 15.00 N ATOM 814 CE2 TRP A 53 0.243 -0.469 -12.262 1.00 15.00 C ATOM 815 CE3 TRP A 53 -2.057 0.252 -12.374 1.00 15.00 C ATOM 816 CZ2 TRP A 53 -0.134 -1.811 -12.253 1.00 15.00 C ATOM 817 CZ3 TRP A 53 -2.428 -1.075 -12.365 1.00 15.00 C ATOM 818 CH2 TRP A 53 -1.470 -2.094 -12.306 1.00 15.00 C ATOM 0 H TRP A 53 -1.129 5.525 -12.888 1.00 15.00 H new ATOM 0 HA TRP A 53 -0.071 3.532 -14.444 1.00 15.00 H new ATOM 0 HB2 TRP A 53 0.145 3.889 -11.936 1.00 15.00 H new ATOM 0 HB3 TRP A 53 -1.459 3.211 -11.742 1.00 15.00 H new ATOM 0 HD1 TRP A 53 2.162 2.180 -12.228 1.00 15.00 H new ATOM 0 HE1 TRP A 53 2.372 -0.398 -12.169 1.00 15.00 H new ATOM 0 HE3 TRP A 53 -2.804 1.031 -12.421 1.00 15.00 H new ATOM 0 HZ2 TRP A 53 0.603 -2.599 -12.206 1.00 15.00 H new ATOM 0 HZ3 TRP A 53 -3.476 -1.333 -12.404 1.00 15.00 H new ATOM 0 HH2 TRP A 53 -1.793 -3.125 -12.302 1.00 15.00 H new ATOM 829 N PHE A 54 -3.220 2.862 -13.690 1.00 15.00 N ATOM 830 CA PHE A 54 -4.361 2.041 -14.071 1.00 15.00 C ATOM 831 C PHE A 54 -4.879 2.421 -15.450 1.00 15.00 C ATOM 832 O PHE A 54 -5.324 1.565 -16.215 1.00 15.00 O ATOM 833 CB PHE A 54 -5.474 2.153 -13.024 1.00 15.00 C ATOM 834 CG PHE A 54 -5.023 1.738 -11.653 1.00 15.00 C ATOM 835 CD1 PHE A 54 -4.152 2.537 -10.936 1.00 15.00 C ATOM 836 CD2 PHE A 54 -5.447 0.545 -11.091 1.00 15.00 C ATOM 837 CE1 PHE A 54 -3.708 2.166 -9.689 1.00 15.00 C ATOM 838 CE2 PHE A 54 -5.010 0.165 -9.834 1.00 15.00 C ATOM 839 CZ PHE A 54 -4.137 0.976 -9.132 1.00 15.00 C ATOM 0 H PHE A 54 -3.405 3.517 -12.930 1.00 15.00 H new ATOM 0 HA PHE A 54 -4.029 1.004 -14.116 1.00 15.00 H new ATOM 0 HB2 PHE A 54 -5.832 3.182 -12.988 1.00 15.00 H new ATOM 0 HB3 PHE A 54 -6.317 1.533 -13.328 1.00 15.00 H new ATOM 0 HD1 PHE A 54 -3.814 3.470 -11.363 1.00 15.00 H new ATOM 0 HD2 PHE A 54 -6.124 -0.094 -11.638 1.00 15.00 H new ATOM 0 HE1 PHE A 54 -3.026 2.803 -9.146 1.00 15.00 H new ATOM 0 HE2 PHE A 54 -5.350 -0.764 -9.402 1.00 15.00 H new ATOM 0 HZ PHE A 54 -3.792 0.681 -8.152 1.00 15.00 H new ATOM 849 N GLY A 55 -4.810 3.705 -15.766 1.00 15.00 N ATOM 850 CA GLY A 55 -5.266 4.171 -17.062 1.00 15.00 C ATOM 851 C GLY A 55 -4.327 3.762 -18.183 1.00 15.00 C ATOM 852 O GLY A 55 -4.723 3.713 -19.348 1.00 15.00 O ATOM 0 H GLY A 55 -4.447 4.433 -15.151 1.00 15.00 H new ATOM 0 HA2 GLY A 55 -6.261 3.772 -17.260 1.00 15.00 H new ATOM 0 HA3 GLY A 55 -5.356 5.257 -17.044 1.00 15.00 H new ATOM 856 N ASN A 56 -3.081 3.466 -17.826 1.00 15.00 N ATOM 857 CA ASN A 56 -2.075 3.057 -18.798 1.00 15.00 C ATOM 858 C ASN A 56 -1.957 1.540 -18.859 1.00 15.00 C ATOM 859 O ASN A 56 -1.454 0.998 -19.827 1.00 15.00 O ATOM 860 CB ASN A 56 -0.722 3.680 -18.449 1.00 15.00 C ATOM 861 CG ASN A 56 0.405 3.159 -19.320 1.00 15.00 C ATOM 862 OD1 ASN A 56 0.867 1.949 -19.025 1.00 15.00 O flip ATOM 863 ND2 ASN A 56 0.856 3.835 -20.245 1.00 15.00 N flip ATOM 0 H ASN A 56 -2.743 3.502 -16.864 1.00 15.00 H new ATOM 0 HA ASN A 56 -2.387 3.411 -19.780 1.00 15.00 H new ATOM 0 HB2 ASN A 56 -0.787 4.763 -18.556 1.00 15.00 H new ATOM 0 HB3 ASN A 56 -0.492 3.476 -17.403 1.00 15.00 H new ATOM 0 HD21 ASN A 56 0.471 4.760 -20.436 1.00 15.00 H new ATOM 0 HD22 ASN A 56 1.615 3.470 -20.820 1.00 15.00 H new ATOM 870 N LYS A 57 -2.403 0.855 -17.819 1.00 15.00 N ATOM 871 CA LYS A 57 -2.333 -0.601 -17.790 1.00 15.00 C ATOM 872 C LYS A 57 -3.518 -1.228 -18.518 1.00 15.00 C ATOM 873 O LYS A 57 -3.380 -2.250 -19.187 1.00 15.00 O ATOM 874 CB LYS A 57 -2.260 -1.096 -16.348 1.00 15.00 C ATOM 875 CG LYS A 57 -1.216 -2.180 -16.127 1.00 15.00 C ATOM 876 CD LYS A 57 -0.096 -1.697 -15.221 1.00 15.00 C ATOM 877 CE LYS A 57 1.061 -1.126 -16.022 1.00 15.00 C ATOM 878 NZ LYS A 57 1.008 0.361 -16.093 1.00 15.00 N ATOM 0 H LYS A 57 -2.815 1.278 -16.987 1.00 15.00 H new ATOM 0 HA LYS A 57 -1.427 -0.908 -18.312 1.00 15.00 H new ATOM 0 HB2 LYS A 57 -2.039 -0.252 -15.694 1.00 15.00 H new ATOM 0 HB3 LYS A 57 -3.237 -1.480 -16.055 1.00 15.00 H new ATOM 0 HG2 LYS A 57 -1.689 -3.058 -15.687 1.00 15.00 H new ATOM 0 HG3 LYS A 57 -0.802 -2.489 -17.087 1.00 15.00 H new ATOM 0 HD2 LYS A 57 -0.479 -0.936 -14.541 1.00 15.00 H new ATOM 0 HD3 LYS A 57 0.259 -2.524 -14.607 1.00 15.00 H new ATOM 0 HE2 LYS A 57 2.003 -1.434 -15.569 1.00 15.00 H new ATOM 0 HE3 LYS A 57 1.042 -1.538 -17.031 1.00 15.00 H new ATOM 0 HZ1 LYS A 57 1.815 0.711 -16.648 1.00 15.00 H new ATOM 0 HZ2 LYS A 57 0.121 0.655 -16.548 1.00 15.00 H new ATOM 0 HZ3 LYS A 57 1.052 0.756 -15.132 1.00 15.00 H new