USER MOD reduce.3.24.130724 H: found=0, std=0, add=464, rem=0, adj=14 USER MOD reduce.3.24.130724 removed 467 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 25 GLN : amide:sc= -0.329 K(o=-1.1,f=-5.1!) USER MOD Set 1.2: A 44 SER OG : rot 47:sc= 0.0532 USER MOD Set 1.3: A 47 SER OG : rot 180:sc= -0.809 USER MOD Set 2.1: A 27 GLN : amide:sc= 0.879 K(o=1.8,f=1.1) USER MOD Set 2.2: A 42 SER OG : rot -38:sc= 0.944 USER MOD Single : A 31 GLN :FLIP amide:sc= 0 F(o=-0.86,f=0) USER MOD Single : A 38 THR OG1 : rot 24:sc= 0.319 USER MOD Single : A 50 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 51 THR OG1 : rot 180:sc= 0 USER MOD Single : A 53 MET CE :methyl -151:sc= -0.772 (180deg=-1.37) USER MOD Single : A 54 SER OG : rot 75:sc= 0.401 USER MOD Single : A 55 HIS : no HD1:sc= -0.0209 X(o=-0.021,f=-0.021) USER MOD Single : A 56 TYR OH : rot 180:sc= -0.116 USER MOD Single : A 68 SER OG : rot 180:sc= 0 USER MOD Single : A 74 THR OG1 : rot 180:sc= 0 USER MOD Single : A 75 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 77 SER OG : rot 180:sc= 0 USER MOD Single : A 87 MET CE :methyl -157:sc= -1.06 (180deg=-1.65) USER MOD Single : A 89 SER OG : rot 180:sc= 0.013 USER MOD ----------------------------------------------------------------- ATOM 72 N GLN A 25 -4.608 2.091 10.948 1.00 0.00 N ATOM 73 CA GLN A 25 -4.143 2.293 9.558 1.00 0.00 C ATOM 74 C GLN A 25 -5.103 1.625 8.562 1.00 0.00 C ATOM 75 O GLN A 25 -5.824 0.674 8.907 1.00 0.00 O ATOM 76 CB GLN A 25 -2.684 1.759 9.370 1.00 0.00 C ATOM 77 CG GLN A 25 -1.666 2.162 10.479 1.00 0.00 C ATOM 78 CD GLN A 25 -1.468 3.679 10.722 1.00 0.00 C ATOM 79 OE1 GLN A 25 -2.361 4.508 10.522 1.00 0.00 O ATOM 80 NE2 GLN A 25 -0.287 4.055 11.187 1.00 0.00 N ATOM 0 HA GLN A 25 -4.135 3.364 9.357 1.00 0.00 H new ATOM 0 HB2 GLN A 25 -2.720 0.671 9.314 1.00 0.00 H new ATOM 0 HB3 GLN A 25 -2.308 2.115 8.411 1.00 0.00 H new ATOM 0 HG2 GLN A 25 -1.985 1.706 11.416 1.00 0.00 H new ATOM 0 HG3 GLN A 25 -0.698 1.728 10.227 1.00 0.00 H new ATOM 0 HE21 GLN A 25 0.442 3.360 11.348 1.00 0.00 H new ATOM 0 HE22 GLN A 25 -0.106 5.039 11.384 1.00 0.00 H new ATOM 89 N LEU A 26 -5.078 2.127 7.322 1.00 0.00 N ATOM 90 CA LEU A 26 -6.001 1.712 6.260 1.00 0.00 C ATOM 91 C LEU A 26 -5.378 0.550 5.458 1.00 0.00 C ATOM 92 O LEU A 26 -4.215 0.622 5.040 1.00 0.00 O ATOM 93 CB LEU A 26 -6.340 2.920 5.339 1.00 0.00 C ATOM 94 CG LEU A 26 -7.007 4.155 6.043 1.00 0.00 C ATOM 95 CD1 LEU A 26 -7.318 5.286 5.040 1.00 0.00 C ATOM 96 CD2 LEU A 26 -8.274 3.742 6.828 1.00 0.00 C ATOM 0 H LEU A 26 -4.411 2.839 7.025 1.00 0.00 H new ATOM 0 HA LEU A 26 -6.933 1.362 6.703 1.00 0.00 H new ATOM 0 HB2 LEU A 26 -5.421 3.254 4.858 1.00 0.00 H new ATOM 0 HB3 LEU A 26 -7.006 2.574 4.549 1.00 0.00 H new ATOM 0 HG LEU A 26 -6.284 4.544 6.760 1.00 0.00 H new ATOM 0 HD11 LEU A 26 -7.779 6.122 5.566 1.00 0.00 H new ATOM 0 HD12 LEU A 26 -6.393 5.619 4.569 1.00 0.00 H new ATOM 0 HD13 LEU A 26 -8.002 4.917 4.276 1.00 0.00 H new ATOM 0 HD21 LEU A 26 -8.710 4.621 7.303 1.00 0.00 H new ATOM 0 HD22 LEU A 26 -8.999 3.302 6.143 1.00 0.00 H new ATOM 0 HD23 LEU A 26 -8.007 3.012 7.592 1.00 0.00 H new ATOM 108 N GLN A 27 -6.149 -0.530 5.278 1.00 0.00 N ATOM 109 CA GLN A 27 -5.724 -1.703 4.505 1.00 0.00 C ATOM 110 C GLN A 27 -6.112 -1.496 3.040 1.00 0.00 C ATOM 111 O GLN A 27 -7.289 -1.626 2.675 1.00 0.00 O ATOM 112 CB GLN A 27 -6.390 -2.987 5.081 1.00 0.00 C ATOM 113 CG GLN A 27 -6.080 -3.229 6.573 1.00 0.00 C ATOM 114 CD GLN A 27 -4.593 -3.471 6.841 1.00 0.00 C ATOM 115 OE1 GLN A 27 -3.882 -4.050 6.016 1.00 0.00 O ATOM 116 NE2 GLN A 27 -4.105 -3.010 7.977 1.00 0.00 N ATOM 0 H GLN A 27 -7.088 -0.615 5.666 1.00 0.00 H new ATOM 0 HA GLN A 27 -4.643 -1.825 4.573 1.00 0.00 H new ATOM 0 HB2 GLN A 27 -7.470 -2.916 4.950 1.00 0.00 H new ATOM 0 HB3 GLN A 27 -6.055 -3.849 4.505 1.00 0.00 H new ATOM 0 HG2 GLN A 27 -6.413 -2.368 7.152 1.00 0.00 H new ATOM 0 HG3 GLN A 27 -6.652 -4.089 6.923 1.00 0.00 H new ATOM 0 HE21 GLN A 27 -4.718 -2.535 8.640 1.00 0.00 H new ATOM 0 HE22 GLN A 27 -3.115 -3.128 8.192 1.00 0.00 H new ATOM 125 N LEU A 28 -5.130 -1.143 2.203 1.00 0.00 N ATOM 126 CA LEU A 28 -5.355 -0.945 0.768 1.00 0.00 C ATOM 127 C LEU A 28 -4.755 -2.127 0.005 1.00 0.00 C ATOM 128 O LEU A 28 -3.554 -2.418 0.122 1.00 0.00 O ATOM 129 CB LEU A 28 -4.753 0.395 0.259 1.00 0.00 C ATOM 130 CG LEU A 28 -5.365 1.719 0.840 1.00 0.00 C ATOM 131 CD1 LEU A 28 -6.891 1.631 0.991 1.00 0.00 C ATOM 132 CD2 LEU A 28 -4.702 2.143 2.154 1.00 0.00 C ATOM 0 H LEU A 28 -4.166 -0.988 2.498 1.00 0.00 H new ATOM 0 HA LEU A 28 -6.429 -0.892 0.592 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -3.685 0.391 0.478 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -4.856 0.422 -0.826 1.00 0.00 H new ATOM 0 HG LEU A 28 -5.152 2.498 0.108 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -7.271 2.569 1.396 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -7.343 1.447 0.016 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -7.143 0.815 1.668 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -5.162 3.064 2.513 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -4.834 1.357 2.898 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -3.638 2.310 1.987 1.00 0.00 H new ATOM 144 N ARG A 29 -5.607 -2.808 -0.762 1.00 0.00 N ATOM 145 CA ARG A 29 -5.228 -3.982 -1.544 1.00 0.00 C ATOM 146 C ARG A 29 -4.763 -3.536 -2.937 1.00 0.00 C ATOM 147 O ARG A 29 -5.475 -2.817 -3.640 1.00 0.00 O ATOM 148 CB ARG A 29 -6.427 -4.961 -1.620 1.00 0.00 C ATOM 149 CG ARG A 29 -6.921 -5.430 -0.226 1.00 0.00 C ATOM 150 CD ARG A 29 -8.144 -6.349 -0.303 1.00 0.00 C ATOM 151 NE ARG A 29 -8.626 -6.731 1.042 1.00 0.00 N ATOM 152 CZ ARG A 29 -9.778 -6.322 1.608 1.00 0.00 C ATOM 153 NH1 ARG A 29 -10.595 -5.483 0.972 1.00 0.00 N ATOM 154 NH2 ARG A 29 -10.104 -6.751 2.820 1.00 0.00 N ATOM 0 H ARG A 29 -6.591 -2.556 -0.858 1.00 0.00 H new ATOM 0 HA ARG A 29 -4.400 -4.506 -1.066 1.00 0.00 H new ATOM 0 HB2 ARG A 29 -7.250 -4.478 -2.146 1.00 0.00 H new ATOM 0 HB3 ARG A 29 -6.140 -5.832 -2.209 1.00 0.00 H new ATOM 0 HG2 ARG A 29 -6.112 -5.953 0.283 1.00 0.00 H new ATOM 0 HG3 ARG A 29 -7.167 -4.557 0.379 1.00 0.00 H new ATOM 0 HD2 ARG A 29 -8.944 -5.846 -0.847 1.00 0.00 H new ATOM 0 HD3 ARG A 29 -7.890 -7.246 -0.867 1.00 0.00 H new ATOM 0 HE ARG A 29 -8.035 -7.358 1.588 1.00 0.00 H new ATOM 0 HH11 ARG A 29 -10.352 -5.141 0.042 1.00 0.00 H new ATOM 0 HH12 ARG A 29 -11.464 -5.183 1.415 1.00 0.00 H new ATOM 0 HH21 ARG A 29 -9.483 -7.388 3.320 1.00 0.00 H new ATOM 0 HH22 ARG A 29 -10.975 -6.444 3.252 1.00 0.00 H new ATOM 168 N VAL A 30 -3.545 -3.939 -3.291 1.00 0.00 N ATOM 169 CA VAL A 30 -2.910 -3.621 -4.580 1.00 0.00 C ATOM 170 C VAL A 30 -2.978 -4.852 -5.506 1.00 0.00 C ATOM 171 O VAL A 30 -2.405 -5.905 -5.214 1.00 0.00 O ATOM 172 CB VAL A 30 -1.414 -3.113 -4.395 1.00 0.00 C ATOM 173 CG1 VAL A 30 -1.364 -1.582 -4.198 1.00 0.00 C ATOM 174 CG2 VAL A 30 -0.704 -3.817 -3.209 1.00 0.00 C ATOM 0 H VAL A 30 -2.955 -4.507 -2.682 1.00 0.00 H new ATOM 0 HA VAL A 30 -3.459 -2.800 -5.042 1.00 0.00 H new ATOM 0 HB VAL A 30 -0.882 -3.371 -5.311 1.00 0.00 H new ATOM 0 HG11 VAL A 30 -0.329 -1.265 -4.074 1.00 0.00 H new ATOM 0 HG12 VAL A 30 -1.793 -1.089 -5.070 1.00 0.00 H new ATOM 0 HG13 VAL A 30 -1.935 -1.311 -3.310 1.00 0.00 H new ATOM 0 HG21 VAL A 30 0.315 -3.440 -3.119 1.00 0.00 H new ATOM 0 HG22 VAL A 30 -1.249 -3.614 -2.287 1.00 0.00 H new ATOM 0 HG23 VAL A 30 -0.679 -4.892 -3.387 1.00 0.00 H new ATOM 184 N GLN A 31 -3.687 -4.696 -6.632 1.00 0.00 N ATOM 185 CA GLN A 31 -3.902 -5.764 -7.624 1.00 0.00 C ATOM 186 C GLN A 31 -3.484 -5.242 -9.001 1.00 0.00 C ATOM 187 O GLN A 31 -3.895 -4.147 -9.408 1.00 0.00 O ATOM 188 CB GLN A 31 -5.379 -6.263 -7.646 1.00 0.00 C ATOM 189 CG GLN A 31 -5.755 -7.218 -6.486 1.00 0.00 C ATOM 190 CD GLN A 31 -7.156 -7.824 -6.639 1.00 0.00 C ATOM 191 OE1 GLN A 31 -8.152 -7.229 -6.004 1.00 0.00 O flip ATOM 192 NE2 GLN A 31 -7.331 -8.848 -7.296 1.00 0.00 N flip ATOM 0 H GLN A 31 -4.134 -3.815 -6.885 1.00 0.00 H new ATOM 0 HA GLN A 31 -3.293 -6.624 -7.347 1.00 0.00 H new ATOM 0 HB2 GLN A 31 -6.041 -5.398 -7.616 1.00 0.00 H new ATOM 0 HB3 GLN A 31 -5.563 -6.772 -8.592 1.00 0.00 H new ATOM 0 HG2 GLN A 31 -5.021 -8.022 -6.432 1.00 0.00 H new ATOM 0 HG3 GLN A 31 -5.701 -6.674 -5.543 1.00 0.00 H new ATOM 0 HE21 GLN A 31 -6.545 -9.287 -7.776 1.00 0.00 H new ATOM 0 HE22 GLN A 31 -8.262 -9.259 -7.361 1.00 0.00 H new ATOM 201 N GLY A 32 -2.672 -6.040 -9.705 1.00 0.00 N ATOM 202 CA GLY A 32 -2.069 -5.630 -10.969 1.00 0.00 C ATOM 203 C GLY A 32 -2.876 -6.033 -12.184 1.00 0.00 C ATOM 204 O GLY A 32 -3.835 -6.805 -12.077 1.00 0.00 O ATOM 0 H GLY A 32 -2.418 -6.983 -9.412 1.00 0.00 H new ATOM 0 HA2 GLY A 32 -1.945 -4.547 -10.968 1.00 0.00 H new ATOM 0 HA3 GLY A 32 -1.072 -6.065 -11.045 1.00 0.00 H new ATOM 302 N THR A 38 -2.710 -10.763 -6.465 1.00 0.00 N ATOM 303 CA THR A 38 -3.410 -10.261 -5.290 1.00 0.00 C ATOM 304 C THR A 38 -2.376 -10.039 -4.173 1.00 0.00 C ATOM 305 O THR A 38 -1.828 -11.003 -3.616 1.00 0.00 O ATOM 306 CB THR A 38 -4.513 -11.281 -4.844 1.00 0.00 C ATOM 307 OG1 THR A 38 -5.240 -11.728 -6.002 1.00 0.00 O ATOM 308 CG2 THR A 38 -5.505 -10.663 -3.840 1.00 0.00 C ATOM 0 HA THR A 38 -3.907 -9.318 -5.516 1.00 0.00 H new ATOM 0 HB THR A 38 -4.012 -12.114 -4.351 1.00 0.00 H new ATOM 0 HG1 THR A 38 -4.681 -11.622 -6.800 1.00 0.00 H new ATOM 0 HG21 THR A 38 -6.251 -11.407 -3.560 1.00 0.00 H new ATOM 0 HG22 THR A 38 -4.966 -10.337 -2.950 1.00 0.00 H new ATOM 0 HG23 THR A 38 -6.001 -9.807 -4.298 1.00 0.00 H new ATOM 316 N LEU A 39 -2.093 -8.767 -3.890 1.00 0.00 N ATOM 317 CA LEU A 39 -1.108 -8.348 -2.878 1.00 0.00 C ATOM 318 C LEU A 39 -1.793 -7.290 -2.005 1.00 0.00 C ATOM 319 O LEU A 39 -2.537 -6.462 -2.516 1.00 0.00 O ATOM 320 CB LEU A 39 0.173 -7.797 -3.604 1.00 0.00 C ATOM 321 CG LEU A 39 1.541 -7.755 -2.819 1.00 0.00 C ATOM 322 CD1 LEU A 39 1.637 -6.612 -1.791 1.00 0.00 C ATOM 323 CD2 LEU A 39 1.870 -9.124 -2.178 1.00 0.00 C ATOM 0 H LEU A 39 -2.545 -7.983 -4.361 1.00 0.00 H new ATOM 0 HA LEU A 39 -0.780 -9.173 -2.246 1.00 0.00 H new ATOM 0 HB2 LEU A 39 0.327 -8.398 -4.500 1.00 0.00 H new ATOM 0 HB3 LEU A 39 -0.048 -6.782 -3.935 1.00 0.00 H new ATOM 0 HG LEU A 39 2.301 -7.537 -3.569 1.00 0.00 H new ATOM 0 HD11 LEU A 39 2.606 -6.651 -1.293 1.00 0.00 H new ATOM 0 HD12 LEU A 39 1.529 -5.654 -2.300 1.00 0.00 H new ATOM 0 HD13 LEU A 39 0.844 -6.721 -1.051 1.00 0.00 H new ATOM 0 HD21 LEU A 39 2.819 -9.058 -1.646 1.00 0.00 H new ATOM 0 HD22 LEU A 39 1.080 -9.398 -1.479 1.00 0.00 H new ATOM 0 HD23 LEU A 39 1.943 -9.882 -2.957 1.00 0.00 H new ATOM 335 N GLU A 40 -1.606 -7.357 -0.687 1.00 0.00 N ATOM 336 CA GLU A 40 -2.179 -6.374 0.249 1.00 0.00 C ATOM 337 C GLU A 40 -1.102 -5.895 1.224 1.00 0.00 C ATOM 338 O GLU A 40 -0.238 -6.674 1.657 1.00 0.00 O ATOM 339 CB GLU A 40 -3.395 -6.963 1.013 1.00 0.00 C ATOM 340 CG GLU A 40 -3.083 -8.236 1.813 1.00 0.00 C ATOM 341 CD GLU A 40 -4.272 -8.737 2.641 1.00 0.00 C ATOM 342 OE1 GLU A 40 -5.101 -9.504 2.112 1.00 0.00 O ATOM 343 OE2 GLU A 40 -4.388 -8.358 3.826 1.00 0.00 O ATOM 0 H GLU A 40 -1.057 -8.088 -0.234 1.00 0.00 H new ATOM 0 HA GLU A 40 -2.539 -5.521 -0.326 1.00 0.00 H new ATOM 0 HB2 GLU A 40 -3.782 -6.206 1.694 1.00 0.00 H new ATOM 0 HB3 GLU A 40 -4.187 -7.183 0.297 1.00 0.00 H new ATOM 0 HG2 GLU A 40 -2.771 -9.022 1.125 1.00 0.00 H new ATOM 0 HG3 GLU A 40 -2.242 -8.042 2.478 1.00 0.00 H new ATOM 350 N VAL A 41 -1.154 -4.600 1.534 1.00 0.00 N ATOM 351 CA VAL A 41 -0.243 -3.942 2.480 1.00 0.00 C ATOM 352 C VAL A 41 -1.027 -2.921 3.341 1.00 0.00 C ATOM 353 O VAL A 41 -2.060 -2.378 2.911 1.00 0.00 O ATOM 354 CB VAL A 41 0.970 -3.275 1.699 1.00 0.00 C ATOM 355 CG1 VAL A 41 0.476 -2.463 0.479 1.00 0.00 C ATOM 356 CG2 VAL A 41 1.864 -2.407 2.624 1.00 0.00 C ATOM 0 H VAL A 41 -1.841 -3.964 1.129 1.00 0.00 H new ATOM 0 HA VAL A 41 0.183 -4.681 3.159 1.00 0.00 H new ATOM 0 HB VAL A 41 1.592 -4.091 1.332 1.00 0.00 H new ATOM 0 HG11 VAL A 41 1.330 -2.020 -0.033 1.00 0.00 H new ATOM 0 HG12 VAL A 41 -0.056 -3.123 -0.206 1.00 0.00 H new ATOM 0 HG13 VAL A 41 -0.195 -1.673 0.815 1.00 0.00 H new ATOM 0 HG21 VAL A 41 2.678 -1.974 2.042 1.00 0.00 H new ATOM 0 HG22 VAL A 41 1.266 -1.608 3.062 1.00 0.00 H new ATOM 0 HG23 VAL A 41 2.277 -3.029 3.419 1.00 0.00 H new ATOM 366 N SER A 42 -0.518 -2.681 4.560 1.00 0.00 N ATOM 367 CA SER A 42 -1.109 -1.741 5.511 1.00 0.00 C ATOM 368 C SER A 42 -0.456 -0.366 5.302 1.00 0.00 C ATOM 369 O SER A 42 0.743 -0.195 5.553 1.00 0.00 O ATOM 370 CB SER A 42 -0.877 -2.249 6.950 1.00 0.00 C ATOM 371 OG SER A 42 -1.292 -3.599 7.084 1.00 0.00 O ATOM 0 H SER A 42 0.322 -3.140 4.911 1.00 0.00 H new ATOM 0 HA SER A 42 -2.184 -1.656 5.351 1.00 0.00 H new ATOM 0 HB2 SER A 42 0.179 -2.162 7.205 1.00 0.00 H new ATOM 0 HB3 SER A 42 -1.427 -1.624 7.654 1.00 0.00 H new ATOM 0 HG SER A 42 -2.112 -3.742 6.567 1.00 0.00 H new ATOM 377 N LEU A 43 -1.247 0.577 4.782 1.00 0.00 N ATOM 378 CA LEU A 43 -0.825 1.975 4.588 1.00 0.00 C ATOM 379 C LEU A 43 -1.431 2.859 5.687 1.00 0.00 C ATOM 380 O LEU A 43 -2.607 2.723 6.019 1.00 0.00 O ATOM 381 CB LEU A 43 -1.245 2.466 3.177 1.00 0.00 C ATOM 382 CG LEU A 43 -1.009 3.979 2.845 1.00 0.00 C ATOM 383 CD1 LEU A 43 0.449 4.395 3.082 1.00 0.00 C ATOM 384 CD2 LEU A 43 -1.437 4.310 1.403 1.00 0.00 C ATOM 0 H LEU A 43 -2.204 0.395 4.481 1.00 0.00 H new ATOM 0 HA LEU A 43 0.261 2.040 4.658 1.00 0.00 H new ATOM 0 HB2 LEU A 43 -0.708 1.871 2.439 1.00 0.00 H new ATOM 0 HB3 LEU A 43 -2.306 2.253 3.047 1.00 0.00 H new ATOM 0 HG LEU A 43 -1.634 4.554 3.528 1.00 0.00 H new ATOM 0 HD11 LEU A 43 0.570 5.451 2.840 1.00 0.00 H new ATOM 0 HD12 LEU A 43 0.709 4.230 4.128 1.00 0.00 H new ATOM 0 HD13 LEU A 43 1.105 3.800 2.447 1.00 0.00 H new ATOM 0 HD21 LEU A 43 -1.260 5.367 1.205 1.00 0.00 H new ATOM 0 HD22 LEU A 43 -0.857 3.708 0.704 1.00 0.00 H new ATOM 0 HD23 LEU A 43 -2.497 4.090 1.279 1.00 0.00 H new ATOM 396 N SER A 44 -0.612 3.770 6.240 1.00 0.00 N ATOM 397 CA SER A 44 -1.052 4.723 7.261 1.00 0.00 C ATOM 398 C SER A 44 -1.862 5.838 6.599 1.00 0.00 C ATOM 399 O SER A 44 -1.541 6.271 5.483 1.00 0.00 O ATOM 400 CB SER A 44 0.156 5.307 8.024 1.00 0.00 C ATOM 401 OG SER A 44 -0.241 6.312 8.949 1.00 0.00 O ATOM 0 H SER A 44 0.372 3.862 5.989 1.00 0.00 H new ATOM 0 HA SER A 44 -1.681 4.204 7.984 1.00 0.00 H new ATOM 0 HB2 SER A 44 0.672 4.507 8.555 1.00 0.00 H new ATOM 0 HB3 SER A 44 0.867 5.728 7.313 1.00 0.00 H new ATOM 0 HG SER A 44 -1.008 5.994 9.469 1.00 0.00 H new ATOM 407 N ARG A 45 -2.890 6.301 7.315 1.00 0.00 N ATOM 408 CA ARG A 45 -3.848 7.307 6.825 1.00 0.00 C ATOM 409 C ARG A 45 -3.174 8.653 6.465 1.00 0.00 C ATOM 410 O ARG A 45 -3.656 9.377 5.583 1.00 0.00 O ATOM 411 CB ARG A 45 -4.948 7.519 7.882 1.00 0.00 C ATOM 412 CG ARG A 45 -4.411 7.933 9.278 1.00 0.00 C ATOM 413 CD ARG A 45 -5.527 8.298 10.261 1.00 0.00 C ATOM 414 NE ARG A 45 -6.307 9.462 9.789 1.00 0.00 N ATOM 415 CZ ARG A 45 -7.641 9.502 9.634 1.00 0.00 C ATOM 416 NH1 ARG A 45 -8.399 8.447 9.915 1.00 0.00 N ATOM 417 NH2 ARG A 45 -8.210 10.608 9.180 1.00 0.00 N ATOM 0 H ARG A 45 -3.087 5.986 8.265 1.00 0.00 H new ATOM 0 HA ARG A 45 -4.284 6.926 5.902 1.00 0.00 H new ATOM 0 HB2 ARG A 45 -5.636 8.286 7.527 1.00 0.00 H new ATOM 0 HB3 ARG A 45 -5.522 6.598 7.983 1.00 0.00 H new ATOM 0 HG2 ARG A 45 -3.822 7.115 9.692 1.00 0.00 H new ATOM 0 HG3 ARG A 45 -3.740 8.784 9.166 1.00 0.00 H new ATOM 0 HD2 ARG A 45 -6.191 7.443 10.393 1.00 0.00 H new ATOM 0 HD3 ARG A 45 -5.095 8.520 11.237 1.00 0.00 H new ATOM 0 HE ARG A 45 -5.787 10.309 9.561 1.00 0.00 H new ATOM 0 HH11 ARG A 45 -7.970 7.587 10.255 1.00 0.00 H new ATOM 0 HH12 ARG A 45 -9.410 8.498 9.791 1.00 0.00 H new ATOM 0 HH21 ARG A 45 -7.636 11.420 8.951 1.00 0.00 H new ATOM 0 HH22 ARG A 45 -9.222 10.648 9.059 1.00 0.00 H new ATOM 431 N ASP A 46 -2.066 8.972 7.153 1.00 0.00 N ATOM 432 CA ASP A 46 -1.315 10.232 6.955 1.00 0.00 C ATOM 433 C ASP A 46 0.053 9.989 6.299 1.00 0.00 C ATOM 434 O ASP A 46 0.830 10.938 6.124 1.00 0.00 O ATOM 435 CB ASP A 46 -1.162 10.977 8.310 1.00 0.00 C ATOM 436 CG ASP A 46 -2.461 11.678 8.740 1.00 0.00 C ATOM 437 OD1 ASP A 46 -2.747 12.780 8.213 1.00 0.00 O ATOM 438 OD2 ASP A 46 -3.212 11.131 9.575 1.00 0.00 O ATOM 0 H ASP A 46 -1.661 8.365 7.865 1.00 0.00 H new ATOM 0 HA ASP A 46 -1.885 10.859 6.270 1.00 0.00 H new ATOM 0 HB2 ASP A 46 -0.863 10.267 9.081 1.00 0.00 H new ATOM 0 HB3 ASP A 46 -0.364 11.714 8.229 1.00 0.00 H new ATOM 443 N SER A 47 0.353 8.727 5.944 1.00 0.00 N ATOM 444 CA SER A 47 1.522 8.383 5.132 1.00 0.00 C ATOM 445 C SER A 47 1.095 8.334 3.657 1.00 0.00 C ATOM 446 O SER A 47 0.044 7.762 3.344 1.00 0.00 O ATOM 447 CB SER A 47 2.123 7.039 5.579 1.00 0.00 C ATOM 448 OG SER A 47 2.578 7.118 6.923 1.00 0.00 O ATOM 0 H SER A 47 -0.211 7.921 6.214 1.00 0.00 H new ATOM 0 HA SER A 47 2.296 9.140 5.262 1.00 0.00 H new ATOM 0 HB2 SER A 47 1.375 6.252 5.488 1.00 0.00 H new ATOM 0 HB3 SER A 47 2.951 6.769 4.924 1.00 0.00 H new ATOM 0 HG SER A 47 2.956 6.255 7.192 1.00 0.00 H new ATOM 454 N PRO A 48 1.892 8.957 2.739 1.00 0.00 N ATOM 455 CA PRO A 48 1.549 9.036 1.310 1.00 0.00 C ATOM 456 C PRO A 48 1.549 7.664 0.622 1.00 0.00 C ATOM 457 O PRO A 48 2.240 6.753 1.055 1.00 0.00 O ATOM 458 CB PRO A 48 2.626 9.964 0.685 1.00 0.00 C ATOM 459 CG PRO A 48 3.449 10.491 1.819 1.00 0.00 C ATOM 460 CD PRO A 48 3.174 9.629 3.035 1.00 0.00 C ATOM 0 HA PRO A 48 0.537 9.418 1.179 1.00 0.00 H new ATOM 0 HB2 PRO A 48 3.248 9.414 -0.022 1.00 0.00 H new ATOM 0 HB3 PRO A 48 2.160 10.780 0.132 1.00 0.00 H new ATOM 0 HG2 PRO A 48 4.509 10.466 1.565 1.00 0.00 H new ATOM 0 HG3 PRO A 48 3.195 11.531 2.023 1.00 0.00 H new ATOM 0 HD2 PRO A 48 3.973 8.905 3.195 1.00 0.00 H new ATOM 0 HD3 PRO A 48 3.105 10.232 3.940 1.00 0.00 H new ATOM 468 N LEU A 49 0.792 7.571 -0.472 1.00 0.00 N ATOM 469 CA LEU A 49 0.688 6.378 -1.327 1.00 0.00 C ATOM 470 C LEU A 49 2.064 5.876 -1.800 1.00 0.00 C ATOM 471 O LEU A 49 2.223 4.682 -2.020 1.00 0.00 O ATOM 472 CB LEU A 49 -0.265 6.689 -2.534 1.00 0.00 C ATOM 473 CG LEU A 49 -1.799 6.487 -2.282 1.00 0.00 C ATOM 474 CD1 LEU A 49 -2.144 4.992 -2.190 1.00 0.00 C ATOM 475 CD2 LEU A 49 -2.287 7.233 -1.030 1.00 0.00 C ATOM 0 H LEU A 49 0.215 8.345 -0.801 1.00 0.00 H new ATOM 0 HA LEU A 49 0.263 5.566 -0.738 1.00 0.00 H new ATOM 0 HB2 LEU A 49 -0.102 7.722 -2.840 1.00 0.00 H new ATOM 0 HB3 LEU A 49 0.029 6.058 -3.373 1.00 0.00 H new ATOM 0 HG LEU A 49 -2.322 6.916 -3.137 1.00 0.00 H new ATOM 0 HD11 LEU A 49 -3.214 4.876 -2.015 1.00 0.00 H new ATOM 0 HD12 LEU A 49 -1.873 4.498 -3.123 1.00 0.00 H new ATOM 0 HD13 LEU A 49 -1.590 4.541 -1.367 1.00 0.00 H new ATOM 0 HD21 LEU A 49 -3.355 7.062 -0.898 1.00 0.00 H new ATOM 0 HD22 LEU A 49 -1.750 6.866 -0.155 1.00 0.00 H new ATOM 0 HD23 LEU A 49 -2.102 8.301 -1.147 1.00 0.00 H new ATOM 487 N LYS A 50 3.051 6.793 -1.903 1.00 0.00 N ATOM 488 CA LYS A 50 4.426 6.473 -2.332 1.00 0.00 C ATOM 489 C LYS A 50 5.104 5.404 -1.439 1.00 0.00 C ATOM 490 O LYS A 50 5.841 4.555 -1.951 1.00 0.00 O ATOM 491 CB LYS A 50 5.274 7.787 -2.416 1.00 0.00 C ATOM 492 CG LYS A 50 5.575 8.535 -1.078 1.00 0.00 C ATOM 493 CD LYS A 50 6.865 8.052 -0.363 1.00 0.00 C ATOM 494 CE LYS A 50 7.145 8.802 0.949 1.00 0.00 C ATOM 495 NZ LYS A 50 8.371 8.299 1.621 1.00 0.00 N ATOM 0 H LYS A 50 2.913 7.781 -1.689 1.00 0.00 H new ATOM 0 HA LYS A 50 4.368 6.027 -3.325 1.00 0.00 H new ATOM 0 HB2 LYS A 50 6.226 7.544 -2.888 1.00 0.00 H new ATOM 0 HB3 LYS A 50 4.757 8.480 -3.080 1.00 0.00 H new ATOM 0 HG2 LYS A 50 5.662 9.602 -1.282 1.00 0.00 H new ATOM 0 HG3 LYS A 50 4.728 8.407 -0.404 1.00 0.00 H new ATOM 0 HD2 LYS A 50 6.779 6.986 -0.154 1.00 0.00 H new ATOM 0 HD3 LYS A 50 7.714 8.178 -1.035 1.00 0.00 H new ATOM 0 HE2 LYS A 50 7.254 9.867 0.743 1.00 0.00 H new ATOM 0 HE3 LYS A 50 6.292 8.693 1.619 1.00 0.00 H new ATOM 0 HZ1 LYS A 50 8.526 8.829 2.502 1.00 0.00 H new ATOM 0 HZ2 LYS A 50 8.257 7.289 1.840 1.00 0.00 H new ATOM 0 HZ3 LYS A 50 9.189 8.426 0.991 1.00 0.00 H new ATOM 509 N THR A 51 4.853 5.456 -0.106 1.00 0.00 N ATOM 510 CA THR A 51 5.470 4.511 0.850 1.00 0.00 C ATOM 511 C THR A 51 4.929 3.070 0.613 1.00 0.00 C ATOM 512 O THR A 51 5.659 2.078 0.744 1.00 0.00 O ATOM 513 CB THR A 51 5.275 4.978 2.346 1.00 0.00 C ATOM 514 OG1 THR A 51 6.136 4.244 3.222 1.00 0.00 O ATOM 515 CG2 THR A 51 3.841 4.828 2.849 1.00 0.00 C ATOM 0 H THR A 51 4.231 6.139 0.326 1.00 0.00 H new ATOM 0 HA THR A 51 6.545 4.500 0.670 1.00 0.00 H new ATOM 0 HB THR A 51 5.525 6.039 2.353 1.00 0.00 H new ATOM 0 HG1 THR A 51 6.002 4.549 4.144 1.00 0.00 H new ATOM 0 HG21 THR A 51 3.781 5.167 3.883 1.00 0.00 H new ATOM 0 HG22 THR A 51 3.174 5.428 2.231 1.00 0.00 H new ATOM 0 HG23 THR A 51 3.543 3.781 2.793 1.00 0.00 H new ATOM 523 N LEU A 52 3.648 3.004 0.200 1.00 0.00 N ATOM 524 CA LEU A 52 2.945 1.764 -0.179 1.00 0.00 C ATOM 525 C LEU A 52 3.462 1.245 -1.536 1.00 0.00 C ATOM 526 O LEU A 52 3.630 0.033 -1.721 1.00 0.00 O ATOM 527 CB LEU A 52 1.399 2.042 -0.196 1.00 0.00 C ATOM 528 CG LEU A 52 0.466 1.000 -0.937 1.00 0.00 C ATOM 529 CD1 LEU A 52 -0.900 0.851 -0.230 1.00 0.00 C ATOM 530 CD2 LEU A 52 0.249 1.375 -2.432 1.00 0.00 C ATOM 0 H LEU A 52 3.059 3.833 0.119 1.00 0.00 H new ATOM 0 HA LEU A 52 3.143 0.979 0.551 1.00 0.00 H new ATOM 0 HB2 LEU A 52 1.062 2.117 0.838 1.00 0.00 H new ATOM 0 HB3 LEU A 52 1.240 3.018 -0.654 1.00 0.00 H new ATOM 0 HG LEU A 52 0.984 0.042 -0.895 1.00 0.00 H new ATOM 0 HD11 LEU A 52 -1.512 0.127 -0.769 1.00 0.00 H new ATOM 0 HD12 LEU A 52 -0.745 0.506 0.792 1.00 0.00 H new ATOM 0 HD13 LEU A 52 -1.408 1.815 -0.214 1.00 0.00 H new ATOM 0 HD21 LEU A 52 -0.397 0.634 -2.903 1.00 0.00 H new ATOM 0 HD22 LEU A 52 -0.219 2.357 -2.496 1.00 0.00 H new ATOM 0 HD23 LEU A 52 1.211 1.397 -2.945 1.00 0.00 H new ATOM 542 N MET A 53 3.684 2.189 -2.483 1.00 0.00 N ATOM 543 CA MET A 53 4.245 1.898 -3.831 1.00 0.00 C ATOM 544 C MET A 53 5.581 1.158 -3.719 1.00 0.00 C ATOM 545 O MET A 53 5.816 0.161 -4.412 1.00 0.00 O ATOM 546 CB MET A 53 4.451 3.202 -4.649 1.00 0.00 C ATOM 547 CG MET A 53 3.178 3.993 -4.931 1.00 0.00 C ATOM 548 SD MET A 53 3.522 5.551 -5.772 1.00 0.00 S ATOM 549 CE MET A 53 1.887 6.273 -5.886 1.00 0.00 C ATOM 0 H MET A 53 3.479 3.177 -2.336 1.00 0.00 H new ATOM 0 HA MET A 53 3.525 1.265 -4.349 1.00 0.00 H new ATOM 0 HB2 MET A 53 5.148 3.844 -4.111 1.00 0.00 H new ATOM 0 HB3 MET A 53 4.920 2.947 -5.599 1.00 0.00 H new ATOM 0 HG2 MET A 53 2.506 3.392 -5.543 1.00 0.00 H new ATOM 0 HG3 MET A 53 2.661 4.194 -3.993 1.00 0.00 H new ATOM 0 HE1 MET A 53 1.833 6.914 -6.766 1.00 0.00 H new ATOM 0 HE2 MET A 53 1.144 5.480 -5.969 1.00 0.00 H new ATOM 0 HE3 MET A 53 1.688 6.865 -4.993 1.00 0.00 H new ATOM 559 N SER A 54 6.411 1.661 -2.788 1.00 0.00 N ATOM 560 CA SER A 54 7.742 1.125 -2.499 1.00 0.00 C ATOM 561 C SER A 54 7.639 -0.279 -1.874 1.00 0.00 C ATOM 562 O SER A 54 8.441 -1.152 -2.182 1.00 0.00 O ATOM 563 CB SER A 54 8.503 2.095 -1.566 1.00 0.00 C ATOM 564 OG SER A 54 8.624 3.377 -2.162 1.00 0.00 O ATOM 0 H SER A 54 6.167 2.464 -2.209 1.00 0.00 H new ATOM 0 HA SER A 54 8.298 1.031 -3.432 1.00 0.00 H new ATOM 0 HB2 SER A 54 7.977 2.179 -0.615 1.00 0.00 H new ATOM 0 HB3 SER A 54 9.493 1.695 -1.348 1.00 0.00 H new ATOM 0 HG SER A 54 7.761 3.839 -2.123 1.00 0.00 H new ATOM 570 N HIS A 55 6.597 -0.497 -1.051 1.00 0.00 N ATOM 571 CA HIS A 55 6.413 -1.755 -0.310 1.00 0.00 C ATOM 572 C HIS A 55 6.008 -2.904 -1.269 1.00 0.00 C ATOM 573 O HIS A 55 6.557 -4.014 -1.183 1.00 0.00 O ATOM 574 CB HIS A 55 5.346 -1.564 0.803 1.00 0.00 C ATOM 575 CG HIS A 55 5.425 -2.600 1.901 1.00 0.00 C ATOM 576 ND1 HIS A 55 5.952 -2.332 3.145 1.00 0.00 N ATOM 577 CD2 HIS A 55 5.047 -3.900 1.936 1.00 0.00 C ATOM 578 CE1 HIS A 55 5.894 -3.416 3.890 1.00 0.00 C ATOM 579 NE2 HIS A 55 5.348 -4.381 3.184 1.00 0.00 N ATOM 0 H HIS A 55 5.863 0.191 -0.883 1.00 0.00 H new ATOM 0 HA HIS A 55 7.360 -2.027 0.157 1.00 0.00 H new ATOM 0 HB2 HIS A 55 5.463 -0.573 1.241 1.00 0.00 H new ATOM 0 HB3 HIS A 55 4.354 -1.598 0.353 1.00 0.00 H new ATOM 0 HD2 HIS A 55 4.592 -4.456 1.129 1.00 0.00 H new ATOM 0 HE1 HIS A 55 6.238 -3.499 4.911 1.00 0.00 H new ATOM 0 HE2 HIS A 55 5.176 -5.332 3.511 1.00 0.00 H new ATOM 588 N TYR A 56 5.024 -2.621 -2.161 1.00 0.00 N ATOM 589 CA TYR A 56 4.552 -3.571 -3.199 1.00 0.00 C ATOM 590 C TYR A 56 5.720 -4.094 -4.072 1.00 0.00 C ATOM 591 O TYR A 56 5.916 -5.313 -4.194 1.00 0.00 O ATOM 592 CB TYR A 56 3.463 -2.899 -4.103 1.00 0.00 C ATOM 593 CG TYR A 56 3.053 -3.746 -5.333 1.00 0.00 C ATOM 594 CD1 TYR A 56 2.054 -4.718 -5.245 1.00 0.00 C ATOM 595 CD2 TYR A 56 3.712 -3.608 -6.562 1.00 0.00 C ATOM 596 CE1 TYR A 56 1.725 -5.508 -6.333 1.00 0.00 C ATOM 597 CE2 TYR A 56 3.400 -4.404 -7.638 1.00 0.00 C ATOM 598 CZ TYR A 56 2.407 -5.351 -7.523 1.00 0.00 C ATOM 599 OH TYR A 56 2.107 -6.150 -8.605 1.00 0.00 O ATOM 0 H TYR A 56 4.535 -1.726 -2.180 1.00 0.00 H new ATOM 0 HA TYR A 56 4.112 -4.425 -2.684 1.00 0.00 H new ATOM 0 HB2 TYR A 56 2.577 -2.701 -3.500 1.00 0.00 H new ATOM 0 HB3 TYR A 56 3.836 -1.935 -4.447 1.00 0.00 H new ATOM 0 HD1 TYR A 56 1.529 -4.856 -4.311 1.00 0.00 H new ATOM 0 HD2 TYR A 56 4.483 -2.859 -6.666 1.00 0.00 H new ATOM 0 HE1 TYR A 56 0.939 -6.244 -6.251 1.00 0.00 H new ATOM 0 HE2 TYR A 56 3.932 -4.287 -8.571 1.00 0.00 H new ATOM 0 HH TYR A 56 2.680 -5.905 -9.361 1.00 0.00 H new ATOM 609 N GLU A 57 6.446 -3.145 -4.709 1.00 0.00 N ATOM 610 CA GLU A 57 7.555 -3.480 -5.632 1.00 0.00 C ATOM 611 C GLU A 57 8.671 -4.280 -4.921 1.00 0.00 C ATOM 612 O GLU A 57 9.317 -5.113 -5.541 1.00 0.00 O ATOM 613 CB GLU A 57 8.134 -2.229 -6.351 1.00 0.00 C ATOM 614 CG GLU A 57 8.608 -1.111 -5.417 1.00 0.00 C ATOM 615 CD GLU A 57 9.422 -0.028 -6.128 1.00 0.00 C ATOM 616 OE1 GLU A 57 8.828 0.844 -6.791 1.00 0.00 O ATOM 617 OE2 GLU A 57 10.671 -0.061 -6.057 1.00 0.00 O ATOM 0 H GLU A 57 6.284 -2.144 -4.601 1.00 0.00 H new ATOM 0 HA GLU A 57 7.125 -4.119 -6.404 1.00 0.00 H new ATOM 0 HB2 GLU A 57 8.972 -2.541 -6.975 1.00 0.00 H new ATOM 0 HB3 GLU A 57 7.372 -1.826 -7.019 1.00 0.00 H new ATOM 0 HG2 GLU A 57 7.740 -0.651 -4.944 1.00 0.00 H new ATOM 0 HG3 GLU A 57 9.213 -1.545 -4.621 1.00 0.00 H new ATOM 624 N GLU A 58 8.889 -4.031 -3.616 1.00 0.00 N ATOM 625 CA GLU A 58 9.840 -4.828 -2.807 1.00 0.00 C ATOM 626 C GLU A 58 9.339 -6.274 -2.559 1.00 0.00 C ATOM 627 O GLU A 58 10.157 -7.203 -2.564 1.00 0.00 O ATOM 628 CB GLU A 58 10.168 -4.112 -1.464 1.00 0.00 C ATOM 629 CG GLU A 58 10.976 -2.812 -1.633 1.00 0.00 C ATOM 630 CD GLU A 58 11.289 -2.112 -0.301 1.00 0.00 C ATOM 631 OE1 GLU A 58 10.374 -1.499 0.289 1.00 0.00 O ATOM 632 OE2 GLU A 58 12.451 -2.160 0.164 1.00 0.00 O ATOM 0 H GLU A 58 8.422 -3.287 -3.097 1.00 0.00 H new ATOM 0 HA GLU A 58 10.759 -4.907 -3.387 1.00 0.00 H new ATOM 0 HB2 GLU A 58 9.236 -3.884 -0.947 1.00 0.00 H new ATOM 0 HB3 GLU A 58 10.727 -4.796 -0.826 1.00 0.00 H new ATOM 0 HG2 GLU A 58 11.911 -3.038 -2.145 1.00 0.00 H new ATOM 0 HG3 GLU A 58 10.420 -2.127 -2.273 1.00 0.00 H new ATOM 639 N ALA A 59 8.006 -6.463 -2.361 1.00 0.00 N ATOM 640 CA ALA A 59 7.392 -7.790 -2.074 1.00 0.00 C ATOM 641 C ALA A 59 7.744 -8.882 -3.110 1.00 0.00 C ATOM 642 O ALA A 59 8.241 -9.952 -2.739 1.00 0.00 O ATOM 643 CB ALA A 59 5.864 -7.639 -1.940 1.00 0.00 C ATOM 0 H ALA A 59 7.328 -5.702 -2.396 1.00 0.00 H new ATOM 0 HA ALA A 59 7.819 -8.133 -1.132 1.00 0.00 H new ATOM 0 HB1 ALA A 59 5.419 -8.612 -1.730 1.00 0.00 H new ATOM 0 HB2 ALA A 59 5.636 -6.952 -1.125 1.00 0.00 H new ATOM 0 HB3 ALA A 59 5.454 -7.246 -2.870 1.00 0.00 H new ATOM 756 N LEU A 67 6.176 -0.010 -12.133 1.00 0.00 N ATOM 757 CA LEU A 67 4.708 0.019 -12.215 1.00 0.00 C ATOM 758 C LEU A 67 4.133 1.338 -11.670 1.00 0.00 C ATOM 759 O LEU A 67 4.779 2.043 -10.883 1.00 0.00 O ATOM 760 CB LEU A 67 4.077 -1.236 -11.495 1.00 0.00 C ATOM 761 CG LEU A 67 4.808 -1.874 -10.244 1.00 0.00 C ATOM 762 CD1 LEU A 67 6.017 -2.722 -10.644 1.00 0.00 C ATOM 763 CD2 LEU A 67 5.205 -0.830 -9.188 1.00 0.00 C ATOM 0 HA LEU A 67 4.434 -0.033 -13.269 1.00 0.00 H new ATOM 0 HB2 LEU A 67 3.072 -0.958 -11.178 1.00 0.00 H new ATOM 0 HB3 LEU A 67 3.969 -2.021 -12.244 1.00 0.00 H new ATOM 0 HG LEU A 67 4.072 -2.536 -9.787 1.00 0.00 H new ATOM 0 HD11 LEU A 67 6.483 -3.136 -9.750 1.00 0.00 H new ATOM 0 HD12 LEU A 67 5.692 -3.535 -11.294 1.00 0.00 H new ATOM 0 HD13 LEU A 67 6.739 -2.100 -11.174 1.00 0.00 H new ATOM 0 HD21 LEU A 67 5.702 -1.326 -8.354 1.00 0.00 H new ATOM 0 HD22 LEU A 67 5.883 -0.102 -9.633 1.00 0.00 H new ATOM 0 HD23 LEU A 67 4.312 -0.320 -8.826 1.00 0.00 H new ATOM 775 N SER A 68 2.909 1.648 -12.118 1.00 0.00 N ATOM 776 CA SER A 68 2.157 2.844 -11.713 1.00 0.00 C ATOM 777 C SER A 68 0.919 2.431 -10.905 1.00 0.00 C ATOM 778 O SER A 68 0.434 1.307 -11.031 1.00 0.00 O ATOM 779 CB SER A 68 1.751 3.653 -12.961 1.00 0.00 C ATOM 780 OG SER A 68 2.884 3.988 -13.740 1.00 0.00 O ATOM 0 H SER A 68 2.404 1.064 -12.784 1.00 0.00 H new ATOM 0 HA SER A 68 2.786 3.473 -11.083 1.00 0.00 H new ATOM 0 HB2 SER A 68 1.051 3.073 -13.562 1.00 0.00 H new ATOM 0 HB3 SER A 68 1.233 4.562 -12.656 1.00 0.00 H new ATOM 0 HG SER A 68 2.601 4.499 -14.527 1.00 0.00 H new ATOM 786 N PHE A 69 0.414 3.355 -10.074 1.00 0.00 N ATOM 787 CA PHE A 69 -0.664 3.080 -9.101 1.00 0.00 C ATOM 788 C PHE A 69 -1.850 4.018 -9.352 1.00 0.00 C ATOM 789 O PHE A 69 -1.674 5.233 -9.486 1.00 0.00 O ATOM 790 CB PHE A 69 -0.138 3.211 -7.639 1.00 0.00 C ATOM 791 CG PHE A 69 0.837 2.098 -7.231 1.00 0.00 C ATOM 792 CD1 PHE A 69 2.136 2.072 -7.725 1.00 0.00 C ATOM 793 CD2 PHE A 69 0.453 1.077 -6.357 1.00 0.00 C ATOM 794 CE1 PHE A 69 3.008 1.072 -7.370 1.00 0.00 C ATOM 795 CE2 PHE A 69 1.335 0.075 -6.002 1.00 0.00 C ATOM 796 CZ PHE A 69 2.610 0.072 -6.511 1.00 0.00 C ATOM 0 H PHE A 69 0.741 4.321 -10.055 1.00 0.00 H new ATOM 0 HA PHE A 69 -1.005 2.053 -9.235 1.00 0.00 H new ATOM 0 HB2 PHE A 69 0.358 4.175 -7.526 1.00 0.00 H new ATOM 0 HB3 PHE A 69 -0.987 3.207 -6.955 1.00 0.00 H new ATOM 0 HD1 PHE A 69 2.465 2.850 -8.398 1.00 0.00 H new ATOM 0 HD2 PHE A 69 -0.549 1.071 -5.953 1.00 0.00 H new ATOM 0 HE1 PHE A 69 4.012 1.070 -7.767 1.00 0.00 H new ATOM 0 HE2 PHE A 69 1.022 -0.706 -5.324 1.00 0.00 H new ATOM 0 HZ PHE A 69 3.300 -0.713 -6.238 1.00 0.00 H new ATOM 806 N PHE A 70 -3.049 3.422 -9.476 1.00 0.00 N ATOM 807 CA PHE A 70 -4.305 4.149 -9.742 1.00 0.00 C ATOM 808 C PHE A 70 -5.382 3.775 -8.708 1.00 0.00 C ATOM 809 O PHE A 70 -5.509 2.619 -8.326 1.00 0.00 O ATOM 810 CB PHE A 70 -4.813 3.834 -11.179 1.00 0.00 C ATOM 811 CG PHE A 70 -3.913 4.336 -12.318 1.00 0.00 C ATOM 812 CD1 PHE A 70 -2.742 3.657 -12.666 1.00 0.00 C ATOM 813 CD2 PHE A 70 -4.236 5.484 -13.041 1.00 0.00 C ATOM 814 CE1 PHE A 70 -1.934 4.105 -13.693 1.00 0.00 C ATOM 815 CE2 PHE A 70 -3.428 5.929 -14.069 1.00 0.00 C ATOM 816 CZ PHE A 70 -2.277 5.241 -14.394 1.00 0.00 C ATOM 0 H PHE A 70 -3.176 2.413 -9.394 1.00 0.00 H new ATOM 0 HA PHE A 70 -4.106 5.218 -9.661 1.00 0.00 H new ATOM 0 HB2 PHE A 70 -4.928 2.755 -11.278 1.00 0.00 H new ATOM 0 HB3 PHE A 70 -5.804 4.272 -11.301 1.00 0.00 H new ATOM 0 HD1 PHE A 70 -2.464 2.766 -12.122 1.00 0.00 H new ATOM 0 HD2 PHE A 70 -5.132 6.034 -12.793 1.00 0.00 H new ATOM 0 HE1 PHE A 70 -1.034 3.565 -13.947 1.00 0.00 H new ATOM 0 HE2 PHE A 70 -3.698 6.818 -14.620 1.00 0.00 H new ATOM 0 HZ PHE A 70 -1.646 5.592 -15.197 1.00 0.00 H new ATOM 826 N PHE A 71 -6.140 4.779 -8.259 1.00 0.00 N ATOM 827 CA PHE A 71 -7.314 4.597 -7.381 1.00 0.00 C ATOM 828 C PHE A 71 -8.567 5.064 -8.140 1.00 0.00 C ATOM 829 O PHE A 71 -8.767 6.269 -8.303 1.00 0.00 O ATOM 830 CB PHE A 71 -7.123 5.379 -6.048 1.00 0.00 C ATOM 831 CG PHE A 71 -8.366 5.411 -5.153 1.00 0.00 C ATOM 832 CD1 PHE A 71 -8.923 4.229 -4.663 1.00 0.00 C ATOM 833 CD2 PHE A 71 -8.979 6.621 -4.812 1.00 0.00 C ATOM 834 CE1 PHE A 71 -10.048 4.257 -3.865 1.00 0.00 C ATOM 835 CE2 PHE A 71 -10.106 6.644 -4.013 1.00 0.00 C ATOM 836 CZ PHE A 71 -10.640 5.463 -3.539 1.00 0.00 C ATOM 0 H PHE A 71 -5.959 5.755 -8.494 1.00 0.00 H new ATOM 0 HA PHE A 71 -7.430 3.545 -7.118 1.00 0.00 H new ATOM 0 HB2 PHE A 71 -6.300 4.930 -5.492 1.00 0.00 H new ATOM 0 HB3 PHE A 71 -6.830 6.403 -6.280 1.00 0.00 H new ATOM 0 HD1 PHE A 71 -8.468 3.281 -4.911 1.00 0.00 H new ATOM 0 HD2 PHE A 71 -8.566 7.549 -5.178 1.00 0.00 H new ATOM 0 HE1 PHE A 71 -10.468 3.334 -3.494 1.00 0.00 H new ATOM 0 HE2 PHE A 71 -10.569 7.586 -3.759 1.00 0.00 H new ATOM 0 HZ PHE A 71 -11.520 5.481 -2.913 1.00 0.00 H new ATOM 846 N ASP A 72 -9.410 4.099 -8.576 1.00 0.00 N ATOM 847 CA ASP A 72 -10.578 4.354 -9.460 1.00 0.00 C ATOM 848 C ASP A 72 -10.165 5.180 -10.719 1.00 0.00 C ATOM 849 O ASP A 72 -10.862 6.103 -11.157 1.00 0.00 O ATOM 850 CB ASP A 72 -11.729 5.022 -8.635 1.00 0.00 C ATOM 851 CG ASP A 72 -13.057 5.184 -9.407 1.00 0.00 C ATOM 852 OD1 ASP A 72 -13.574 4.181 -9.939 1.00 0.00 O ATOM 853 OD2 ASP A 72 -13.590 6.314 -9.482 1.00 0.00 O ATOM 0 H ASP A 72 -9.301 3.116 -8.325 1.00 0.00 H new ATOM 0 HA ASP A 72 -10.959 3.406 -9.841 1.00 0.00 H new ATOM 0 HB2 ASP A 72 -11.913 4.425 -7.742 1.00 0.00 H new ATOM 0 HB3 ASP A 72 -11.396 6.004 -8.299 1.00 0.00 H new ATOM 858 N GLY A 73 -8.998 4.817 -11.280 1.00 0.00 N ATOM 859 CA GLY A 73 -8.444 5.481 -12.472 1.00 0.00 C ATOM 860 C GLY A 73 -7.655 6.766 -12.189 1.00 0.00 C ATOM 861 O GLY A 73 -7.036 7.318 -13.106 1.00 0.00 O ATOM 0 H GLY A 73 -8.416 4.060 -10.922 1.00 0.00 H new ATOM 0 HA2 GLY A 73 -7.792 4.779 -12.991 1.00 0.00 H new ATOM 0 HA3 GLY A 73 -9.263 5.717 -13.152 1.00 0.00 H new ATOM 865 N THR A 74 -7.689 7.246 -10.935 1.00 0.00 N ATOM 866 CA THR A 74 -6.949 8.447 -10.510 1.00 0.00 C ATOM 867 C THR A 74 -5.452 8.117 -10.385 1.00 0.00 C ATOM 868 O THR A 74 -5.073 7.277 -9.560 1.00 0.00 O ATOM 869 CB THR A 74 -7.502 8.989 -9.144 1.00 0.00 C ATOM 870 OG1 THR A 74 -8.904 9.283 -9.278 1.00 0.00 O ATOM 871 CG2 THR A 74 -6.757 10.249 -8.641 1.00 0.00 C ATOM 0 H THR A 74 -8.230 6.813 -10.187 1.00 0.00 H new ATOM 0 HA THR A 74 -7.084 9.224 -11.262 1.00 0.00 H new ATOM 0 HB THR A 74 -7.338 8.207 -8.403 1.00 0.00 H new ATOM 0 HG1 THR A 74 -9.251 9.620 -8.425 1.00 0.00 H new ATOM 0 HG21 THR A 74 -7.188 10.572 -7.693 1.00 0.00 H new ATOM 0 HG22 THR A 74 -5.702 10.015 -8.499 1.00 0.00 H new ATOM 0 HG23 THR A 74 -6.856 11.048 -9.376 1.00 0.00 H new ATOM 879 N LYS A 75 -4.621 8.754 -11.231 1.00 0.00 N ATOM 880 CA LYS A 75 -3.162 8.586 -11.174 1.00 0.00 C ATOM 881 C LYS A 75 -2.632 9.159 -9.847 1.00 0.00 C ATOM 882 O LYS A 75 -2.716 10.368 -9.593 1.00 0.00 O ATOM 883 CB LYS A 75 -2.450 9.248 -12.389 1.00 0.00 C ATOM 884 CG LYS A 75 -0.902 9.144 -12.362 1.00 0.00 C ATOM 885 CD LYS A 75 -0.397 7.680 -12.273 1.00 0.00 C ATOM 886 CE LYS A 75 1.127 7.586 -12.088 1.00 0.00 C ATOM 887 NZ LYS A 75 1.879 8.165 -13.237 1.00 0.00 N ATOM 0 H LYS A 75 -4.939 9.390 -11.962 1.00 0.00 H new ATOM 0 HA LYS A 75 -2.939 7.520 -11.224 1.00 0.00 H new ATOM 0 HB2 LYS A 75 -2.817 8.785 -13.305 1.00 0.00 H new ATOM 0 HB3 LYS A 75 -2.730 10.301 -12.429 1.00 0.00 H new ATOM 0 HG2 LYS A 75 -0.496 9.609 -13.260 1.00 0.00 H new ATOM 0 HG3 LYS A 75 -0.520 9.707 -11.511 1.00 0.00 H new ATOM 0 HD2 LYS A 75 -0.891 7.180 -11.440 1.00 0.00 H new ATOM 0 HD3 LYS A 75 -0.682 7.146 -13.180 1.00 0.00 H new ATOM 0 HE2 LYS A 75 1.411 8.106 -11.173 1.00 0.00 H new ATOM 0 HE3 LYS A 75 1.411 6.541 -11.962 1.00 0.00 H new ATOM 0 HZ1 LYS A 75 2.901 8.077 -13.063 1.00 0.00 H new ATOM 0 HZ2 LYS A 75 1.631 7.653 -14.108 1.00 0.00 H new ATOM 0 HZ3 LYS A 75 1.631 9.169 -13.343 1.00 0.00 H new ATOM 901 N LEU A 76 -2.110 8.257 -9.010 1.00 0.00 N ATOM 902 CA LEU A 76 -1.519 8.598 -7.716 1.00 0.00 C ATOM 903 C LEU A 76 -0.071 9.066 -7.974 1.00 0.00 C ATOM 904 O LEU A 76 0.778 8.266 -8.380 1.00 0.00 O ATOM 905 CB LEU A 76 -1.577 7.349 -6.789 1.00 0.00 C ATOM 906 CG LEU A 76 -2.980 6.659 -6.696 1.00 0.00 C ATOM 907 CD1 LEU A 76 -2.946 5.407 -5.798 1.00 0.00 C ATOM 908 CD2 LEU A 76 -4.067 7.662 -6.245 1.00 0.00 C ATOM 0 H LEU A 76 -2.087 7.258 -9.216 1.00 0.00 H new ATOM 0 HA LEU A 76 -2.063 9.400 -7.217 1.00 0.00 H new ATOM 0 HB2 LEU A 76 -0.852 6.617 -7.145 1.00 0.00 H new ATOM 0 HB3 LEU A 76 -1.267 7.644 -5.787 1.00 0.00 H new ATOM 0 HG LEU A 76 -3.244 6.319 -7.697 1.00 0.00 H new ATOM 0 HD11 LEU A 76 -3.939 4.959 -5.761 1.00 0.00 H new ATOM 0 HD12 LEU A 76 -2.238 4.686 -6.206 1.00 0.00 H new ATOM 0 HD13 LEU A 76 -2.637 5.689 -4.791 1.00 0.00 H new ATOM 0 HD21 LEU A 76 -5.030 7.154 -6.190 1.00 0.00 H new ATOM 0 HD22 LEU A 76 -3.810 8.060 -5.264 1.00 0.00 H new ATOM 0 HD23 LEU A 76 -4.129 8.479 -6.964 1.00 0.00 H new ATOM 920 N SER A 77 0.168 10.375 -7.801 1.00 0.00 N ATOM 921 CA SER A 77 1.469 11.022 -8.070 1.00 0.00 C ATOM 922 C SER A 77 2.530 10.581 -7.039 1.00 0.00 C ATOM 923 O SER A 77 3.725 10.568 -7.340 1.00 0.00 O ATOM 924 CB SER A 77 1.287 12.557 -8.031 1.00 0.00 C ATOM 925 OG SER A 77 0.103 12.951 -8.711 1.00 0.00 O ATOM 0 H SER A 77 -0.543 11.025 -7.466 1.00 0.00 H new ATOM 0 HA SER A 77 1.819 10.719 -9.057 1.00 0.00 H new ATOM 0 HB2 SER A 77 1.244 12.895 -6.996 1.00 0.00 H new ATOM 0 HB3 SER A 77 2.150 13.040 -8.489 1.00 0.00 H new ATOM 0 HG SER A 77 0.011 13.926 -8.670 1.00 0.00 H new ATOM 931 N GLY A 78 2.064 10.229 -5.822 1.00 0.00 N ATOM 932 CA GLY A 78 2.930 9.788 -4.727 1.00 0.00 C ATOM 933 C GLY A 78 2.574 10.451 -3.403 1.00 0.00 C ATOM 934 O GLY A 78 2.387 9.767 -2.397 1.00 0.00 O ATOM 0 H GLY A 78 1.074 10.245 -5.579 1.00 0.00 H new ATOM 0 HA2 GLY A 78 2.854 8.706 -4.620 1.00 0.00 H new ATOM 0 HA3 GLY A 78 3.968 10.012 -4.975 1.00 0.00 H new ATOM 938 N ARG A 79 2.440 11.796 -3.423 1.00 0.00 N ATOM 939 CA ARG A 79 2.300 12.631 -2.194 1.00 0.00 C ATOM 940 C ARG A 79 0.844 12.773 -1.729 1.00 0.00 C ATOM 941 O ARG A 79 0.556 13.588 -0.847 1.00 0.00 O ATOM 942 CB ARG A 79 2.936 14.032 -2.418 1.00 0.00 C ATOM 943 CG ARG A 79 4.451 14.012 -2.716 1.00 0.00 C ATOM 944 CD ARG A 79 5.069 15.425 -2.726 1.00 0.00 C ATOM 945 NE ARG A 79 4.899 16.115 -1.427 1.00 0.00 N ATOM 946 CZ ARG A 79 4.971 17.441 -1.231 1.00 0.00 C ATOM 947 NH1 ARG A 79 5.239 18.270 -2.232 1.00 0.00 N ATOM 948 NH2 ARG A 79 4.783 17.932 -0.019 1.00 0.00 N ATOM 0 H ARG A 79 2.425 12.339 -4.286 1.00 0.00 H new ATOM 0 HA ARG A 79 2.834 12.111 -1.398 1.00 0.00 H new ATOM 0 HB2 ARG A 79 2.423 14.521 -3.246 1.00 0.00 H new ATOM 0 HB3 ARG A 79 2.762 14.641 -1.531 1.00 0.00 H new ATOM 0 HG2 ARG A 79 4.957 13.403 -1.967 1.00 0.00 H new ATOM 0 HG3 ARG A 79 4.622 13.537 -3.682 1.00 0.00 H new ATOM 0 HD2 ARG A 79 6.131 15.354 -2.963 1.00 0.00 H new ATOM 0 HD3 ARG A 79 4.605 16.018 -3.515 1.00 0.00 H new ATOM 0 HE ARG A 79 4.711 15.533 -0.611 1.00 0.00 H new ATOM 0 HH11 ARG A 79 5.395 17.903 -3.171 1.00 0.00 H new ATOM 0 HH12 ARG A 79 5.289 19.275 -2.063 1.00 0.00 H new ATOM 0 HH21 ARG A 79 4.585 17.305 0.760 1.00 0.00 H new ATOM 0 HH22 ARG A 79 4.836 18.939 0.137 1.00 0.00 H new ATOM 962 N GLU A 80 -0.076 11.989 -2.303 1.00 0.00 N ATOM 963 CA GLU A 80 -1.457 11.948 -1.820 1.00 0.00 C ATOM 964 C GLU A 80 -1.501 10.970 -0.658 1.00 0.00 C ATOM 965 O GLU A 80 -0.750 10.009 -0.627 1.00 0.00 O ATOM 966 CB GLU A 80 -2.464 11.503 -2.923 1.00 0.00 C ATOM 967 CG GLU A 80 -2.474 12.369 -4.208 1.00 0.00 C ATOM 968 CD GLU A 80 -1.184 12.258 -5.031 1.00 0.00 C ATOM 969 OE1 GLU A 80 -0.734 11.122 -5.267 1.00 0.00 O ATOM 970 OE2 GLU A 80 -0.584 13.294 -5.388 1.00 0.00 O ATOM 0 H GLU A 80 0.111 11.378 -3.098 1.00 0.00 H new ATOM 0 HA GLU A 80 -1.756 12.951 -1.516 1.00 0.00 H new ATOM 0 HB2 GLU A 80 -2.239 10.474 -3.202 1.00 0.00 H new ATOM 0 HB3 GLU A 80 -3.467 11.506 -2.497 1.00 0.00 H new ATOM 0 HG2 GLU A 80 -3.319 12.073 -4.830 1.00 0.00 H new ATOM 0 HG3 GLU A 80 -2.631 13.412 -3.933 1.00 0.00 H new ATOM 977 N LEU A 81 -2.372 11.236 0.282 1.00 0.00 N ATOM 978 CA LEU A 81 -2.627 10.375 1.441 1.00 0.00 C ATOM 979 C LEU A 81 -3.919 9.582 1.172 1.00 0.00 C ATOM 980 O LEU A 81 -4.773 10.069 0.422 1.00 0.00 O ATOM 981 CB LEU A 81 -2.755 11.283 2.693 1.00 0.00 C ATOM 982 CG LEU A 81 -1.622 12.353 2.864 1.00 0.00 C ATOM 983 CD1 LEU A 81 -1.868 13.280 4.065 1.00 0.00 C ATOM 984 CD2 LEU A 81 -0.237 11.695 2.959 1.00 0.00 C ATOM 0 H LEU A 81 -2.947 12.078 0.275 1.00 0.00 H new ATOM 0 HA LEU A 81 -1.819 9.664 1.612 1.00 0.00 H new ATOM 0 HB2 LEU A 81 -3.715 11.798 2.651 1.00 0.00 H new ATOM 0 HB3 LEU A 81 -2.771 10.650 3.580 1.00 0.00 H new ATOM 0 HG LEU A 81 -1.645 12.973 1.968 1.00 0.00 H new ATOM 0 HD11 LEU A 81 -1.055 14.002 4.139 1.00 0.00 H new ATOM 0 HD12 LEU A 81 -2.812 13.808 3.930 1.00 0.00 H new ATOM 0 HD13 LEU A 81 -1.912 12.688 4.979 1.00 0.00 H new ATOM 0 HD21 LEU A 81 0.525 12.466 3.077 1.00 0.00 H new ATOM 0 HD22 LEU A 81 -0.211 11.025 3.818 1.00 0.00 H new ATOM 0 HD23 LEU A 81 -0.041 11.127 2.050 1.00 0.00 H new ATOM 996 N PRO A 82 -4.100 8.354 1.747 1.00 0.00 N ATOM 997 CA PRO A 82 -5.344 7.573 1.541 1.00 0.00 C ATOM 998 C PRO A 82 -6.568 8.307 2.149 1.00 0.00 C ATOM 999 O PRO A 82 -7.648 8.314 1.561 1.00 0.00 O ATOM 1000 CB PRO A 82 -5.039 6.222 2.240 1.00 0.00 C ATOM 1001 CG PRO A 82 -4.031 6.588 3.285 1.00 0.00 C ATOM 1002 CD PRO A 82 -3.143 7.624 2.626 1.00 0.00 C ATOM 0 HA PRO A 82 -5.607 7.435 0.492 1.00 0.00 H new ATOM 0 HB2 PRO A 82 -5.936 5.788 2.682 1.00 0.00 H new ATOM 0 HB3 PRO A 82 -4.642 5.488 1.539 1.00 0.00 H new ATOM 0 HG2 PRO A 82 -4.514 6.991 4.175 1.00 0.00 H new ATOM 0 HG3 PRO A 82 -3.455 5.718 3.600 1.00 0.00 H new ATOM 0 HD2 PRO A 82 -2.678 8.285 3.358 1.00 0.00 H new ATOM 0 HD3 PRO A 82 -2.337 7.164 2.055 1.00 0.00 H new ATOM 1010 N ALA A 83 -6.351 8.993 3.292 1.00 0.00 N ATOM 1011 CA ALA A 83 -7.386 9.816 3.949 1.00 0.00 C ATOM 1012 C ALA A 83 -7.739 11.052 3.082 1.00 0.00 C ATOM 1013 O ALA A 83 -8.876 11.534 3.104 1.00 0.00 O ATOM 1014 CB ALA A 83 -6.906 10.241 5.349 1.00 0.00 C ATOM 0 H ALA A 83 -5.457 8.991 3.782 1.00 0.00 H new ATOM 0 HA ALA A 83 -8.292 9.220 4.059 1.00 0.00 H new ATOM 0 HB1 ALA A 83 -7.674 10.848 5.828 1.00 0.00 H new ATOM 0 HB2 ALA A 83 -6.715 9.354 5.953 1.00 0.00 H new ATOM 0 HB3 ALA A 83 -5.989 10.822 5.258 1.00 0.00 H new ATOM 1020 N ASP A 84 -6.739 11.539 2.319 1.00 0.00 N ATOM 1021 CA ASP A 84 -6.888 12.696 1.404 1.00 0.00 C ATOM 1022 C ASP A 84 -7.733 12.334 0.163 1.00 0.00 C ATOM 1023 O ASP A 84 -8.627 13.094 -0.228 1.00 0.00 O ATOM 1024 CB ASP A 84 -5.489 13.197 0.964 1.00 0.00 C ATOM 1025 CG ASP A 84 -5.536 14.434 0.051 1.00 0.00 C ATOM 1026 OD1 ASP A 84 -5.669 15.561 0.573 1.00 0.00 O ATOM 1027 OD2 ASP A 84 -5.420 14.290 -1.185 1.00 0.00 O ATOM 0 H ASP A 84 -5.800 11.141 2.318 1.00 0.00 H new ATOM 0 HA ASP A 84 -7.410 13.487 1.942 1.00 0.00 H new ATOM 0 HB2 ASP A 84 -4.901 13.433 1.851 1.00 0.00 H new ATOM 0 HB3 ASP A 84 -4.971 12.391 0.444 1.00 0.00 H new ATOM 1032 N LEU A 85 -7.441 11.161 -0.439 1.00 0.00 N ATOM 1033 CA LEU A 85 -8.103 10.691 -1.683 1.00 0.00 C ATOM 1034 C LEU A 85 -9.579 10.308 -1.429 1.00 0.00 C ATOM 1035 O LEU A 85 -10.403 10.356 -2.346 1.00 0.00 O ATOM 1036 CB LEU A 85 -7.348 9.454 -2.237 1.00 0.00 C ATOM 1037 CG LEU A 85 -5.896 9.694 -2.774 1.00 0.00 C ATOM 1038 CD1 LEU A 85 -5.137 8.360 -2.898 1.00 0.00 C ATOM 1039 CD2 LEU A 85 -5.905 10.448 -4.136 1.00 0.00 C ATOM 0 H LEU A 85 -6.741 10.511 -0.080 1.00 0.00 H new ATOM 0 HA LEU A 85 -8.078 11.507 -2.405 1.00 0.00 H new ATOM 0 HB2 LEU A 85 -7.298 8.705 -1.447 1.00 0.00 H new ATOM 0 HB3 LEU A 85 -7.943 9.027 -3.045 1.00 0.00 H new ATOM 0 HG LEU A 85 -5.378 10.325 -2.052 1.00 0.00 H new ATOM 0 HD11 LEU A 85 -4.131 8.547 -3.272 1.00 0.00 H new ATOM 0 HD12 LEU A 85 -5.077 7.883 -1.920 1.00 0.00 H new ATOM 0 HD13 LEU A 85 -5.665 7.704 -3.590 1.00 0.00 H new ATOM 0 HD21 LEU A 85 -4.880 10.596 -4.477 1.00 0.00 H new ATOM 0 HD22 LEU A 85 -6.451 9.860 -4.874 1.00 0.00 H new ATOM 0 HD23 LEU A 85 -6.390 11.416 -4.013 1.00 0.00 H new ATOM 1051 N GLY A 86 -9.898 9.948 -0.173 1.00 0.00 N ATOM 1052 CA GLY A 86 -11.225 9.423 0.177 1.00 0.00 C ATOM 1053 C GLY A 86 -11.255 7.904 0.118 1.00 0.00 C ATOM 1054 O GLY A 86 -12.172 7.303 -0.453 1.00 0.00 O ATOM 0 H GLY A 86 -9.253 10.012 0.615 1.00 0.00 H new ATOM 0 HA2 GLY A 86 -11.496 9.755 1.179 1.00 0.00 H new ATOM 0 HA3 GLY A 86 -11.970 9.830 -0.506 1.00 0.00 H new ATOM 1058 N MET A 87 -10.217 7.297 0.706 1.00 0.00 N ATOM 1059 CA MET A 87 -10.049 5.834 0.784 1.00 0.00 C ATOM 1060 C MET A 87 -10.373 5.369 2.212 1.00 0.00 C ATOM 1061 O MET A 87 -10.386 6.171 3.152 1.00 0.00 O ATOM 1062 CB MET A 87 -8.591 5.429 0.399 1.00 0.00 C ATOM 1063 CG MET A 87 -8.085 6.055 -0.908 1.00 0.00 C ATOM 1064 SD MET A 87 -6.372 5.630 -1.296 1.00 0.00 S ATOM 1065 CE MET A 87 -6.534 3.949 -1.880 1.00 0.00 C ATOM 0 H MET A 87 -9.457 7.813 1.149 1.00 0.00 H new ATOM 0 HA MET A 87 -10.729 5.354 0.080 1.00 0.00 H new ATOM 0 HB2 MET A 87 -7.921 5.717 1.209 1.00 0.00 H new ATOM 0 HB3 MET A 87 -8.539 4.344 0.312 1.00 0.00 H new ATOM 0 HG2 MET A 87 -8.726 5.732 -1.728 1.00 0.00 H new ATOM 0 HG3 MET A 87 -8.176 7.139 -0.841 1.00 0.00 H new ATOM 0 HE1 MET A 87 -5.582 3.431 -1.767 1.00 0.00 H new ATOM 0 HE2 MET A 87 -7.298 3.434 -1.298 1.00 0.00 H new ATOM 0 HE3 MET A 87 -6.821 3.955 -2.932 1.00 0.00 H new ATOM 1075 N GLU A 88 -10.590 4.069 2.365 1.00 0.00 N ATOM 1076 CA GLU A 88 -10.989 3.436 3.633 1.00 0.00 C ATOM 1077 C GLU A 88 -10.128 2.165 3.814 1.00 0.00 C ATOM 1078 O GLU A 88 -9.313 1.847 2.942 1.00 0.00 O ATOM 1079 CB GLU A 88 -12.518 3.129 3.557 1.00 0.00 C ATOM 1080 CG GLU A 88 -13.199 2.697 4.866 1.00 0.00 C ATOM 1081 CD GLU A 88 -14.694 2.389 4.681 1.00 0.00 C ATOM 1082 OE1 GLU A 88 -15.027 1.274 4.232 1.00 0.00 O ATOM 1083 OE2 GLU A 88 -15.536 3.258 4.976 1.00 0.00 O ATOM 0 H GLU A 88 -10.493 3.403 1.598 1.00 0.00 H new ATOM 0 HA GLU A 88 -10.824 4.078 4.498 1.00 0.00 H new ATOM 0 HB2 GLU A 88 -13.026 4.019 3.186 1.00 0.00 H new ATOM 0 HB3 GLU A 88 -12.671 2.343 2.818 1.00 0.00 H new ATOM 0 HG2 GLU A 88 -12.696 1.813 5.259 1.00 0.00 H new ATOM 0 HG3 GLU A 88 -13.084 3.486 5.609 1.00 0.00 H new ATOM 1090 N SER A 89 -10.297 1.437 4.929 1.00 0.00 N ATOM 1091 CA SER A 89 -9.493 0.239 5.255 1.00 0.00 C ATOM 1092 C SER A 89 -9.854 -1.026 4.415 1.00 0.00 C ATOM 1093 O SER A 89 -9.531 -2.150 4.820 1.00 0.00 O ATOM 1094 CB SER A 89 -9.619 -0.033 6.776 1.00 0.00 C ATOM 1095 OG SER A 89 -10.979 -0.084 7.179 1.00 0.00 O ATOM 0 H SER A 89 -10.998 1.660 5.636 1.00 0.00 H new ATOM 0 HA SER A 89 -8.458 0.452 4.986 1.00 0.00 H new ATOM 0 HB2 SER A 89 -9.129 -0.975 7.021 1.00 0.00 H new ATOM 0 HB3 SER A 89 -9.102 0.749 7.332 1.00 0.00 H new ATOM 0 HG SER A 89 -11.028 -0.258 8.142 1.00 0.00 H new ATOM 1101 N GLY A 90 -10.522 -0.840 3.264 1.00 0.00 N ATOM 1102 CA GLY A 90 -10.772 -1.931 2.319 1.00 0.00 C ATOM 1103 C GLY A 90 -11.090 -1.403 0.935 1.00 0.00 C ATOM 1104 O GLY A 90 -12.176 -1.641 0.395 1.00 0.00 O ATOM 0 H GLY A 90 -10.898 0.061 2.969 1.00 0.00 H new ATOM 0 HA2 GLY A 90 -9.897 -2.580 2.270 1.00 0.00 H new ATOM 0 HA3 GLY A 90 -11.602 -2.541 2.677 1.00 0.00 H new ATOM 1108 N ASP A 91 -10.121 -0.679 0.360 1.00 0.00 N ATOM 1109 CA ASP A 91 -10.220 -0.117 -1.007 1.00 0.00 C ATOM 1110 C ASP A 91 -9.239 -0.841 -1.925 1.00 0.00 C ATOM 1111 O ASP A 91 -8.524 -1.762 -1.489 1.00 0.00 O ATOM 1112 CB ASP A 91 -9.979 1.421 -1.011 1.00 0.00 C ATOM 1113 CG ASP A 91 -11.202 2.213 -0.525 1.00 0.00 C ATOM 1114 OD1 ASP A 91 -11.665 1.963 0.600 1.00 0.00 O ATOM 1115 OD2 ASP A 91 -11.719 3.076 -1.270 1.00 0.00 O ATOM 0 H ASP A 91 -9.240 -0.462 0.826 1.00 0.00 H new ATOM 0 HA ASP A 91 -11.232 -0.274 -1.380 1.00 0.00 H new ATOM 0 HB2 ASP A 91 -9.125 1.653 -0.375 1.00 0.00 H new ATOM 0 HB3 ASP A 91 -9.721 1.742 -2.020 1.00 0.00 H new ATOM 1120 N LEU A 92 -9.172 -0.408 -3.194 1.00 0.00 N ATOM 1121 CA LEU A 92 -8.480 -1.157 -4.241 1.00 0.00 C ATOM 1122 C LEU A 92 -7.664 -0.198 -5.117 1.00 0.00 C ATOM 1123 O LEU A 92 -8.207 0.691 -5.786 1.00 0.00 O ATOM 1124 CB LEU A 92 -9.484 -1.963 -5.098 1.00 0.00 C ATOM 1125 CG LEU A 92 -8.854 -2.923 -6.158 1.00 0.00 C ATOM 1126 CD1 LEU A 92 -7.914 -3.951 -5.493 1.00 0.00 C ATOM 1127 CD2 LEU A 92 -9.945 -3.616 -7.008 1.00 0.00 C ATOM 0 H LEU A 92 -9.593 0.463 -3.516 1.00 0.00 H new ATOM 0 HA LEU A 92 -7.800 -1.867 -3.770 1.00 0.00 H new ATOM 0 HB2 LEU A 92 -10.113 -2.552 -4.430 1.00 0.00 H new ATOM 0 HB3 LEU A 92 -10.138 -1.261 -5.615 1.00 0.00 H new ATOM 0 HG LEU A 92 -8.250 -2.319 -6.835 1.00 0.00 H new ATOM 0 HD11 LEU A 92 -7.491 -4.604 -6.256 1.00 0.00 H new ATOM 0 HD12 LEU A 92 -7.109 -3.428 -4.977 1.00 0.00 H new ATOM 0 HD13 LEU A 92 -8.477 -4.548 -4.775 1.00 0.00 H new ATOM 0 HD21 LEU A 92 -9.474 -4.277 -7.736 1.00 0.00 H new ATOM 0 HD22 LEU A 92 -10.598 -4.199 -6.358 1.00 0.00 H new ATOM 0 HD23 LEU A 92 -10.533 -2.861 -7.530 1.00 0.00 H new ATOM 1139 N ILE A 93 -6.352 -0.383 -5.041 1.00 0.00 N ATOM 1140 CA ILE A 93 -5.366 0.303 -5.868 1.00 0.00 C ATOM 1141 C ILE A 93 -4.976 -0.621 -7.032 1.00 0.00 C ATOM 1142 O ILE A 93 -5.000 -1.856 -6.899 1.00 0.00 O ATOM 1143 CB ILE A 93 -4.102 0.688 -5.026 1.00 0.00 C ATOM 1144 CG1 ILE A 93 -4.526 1.436 -3.730 1.00 0.00 C ATOM 1145 CG2 ILE A 93 -3.092 1.532 -5.851 1.00 0.00 C ATOM 1146 CD1 ILE A 93 -3.388 1.751 -2.785 1.00 0.00 C ATOM 0 H ILE A 93 -5.931 -1.036 -4.380 1.00 0.00 H new ATOM 0 HA ILE A 93 -5.796 1.227 -6.256 1.00 0.00 H new ATOM 0 HB ILE A 93 -3.593 -0.235 -4.747 1.00 0.00 H new ATOM 0 HG12 ILE A 93 -5.018 2.368 -4.008 1.00 0.00 H new ATOM 0 HG13 ILE A 93 -5.263 0.831 -3.202 1.00 0.00 H new ATOM 0 HG21 ILE A 93 -2.230 1.778 -5.230 1.00 0.00 H new ATOM 0 HG22 ILE A 93 -2.763 0.960 -6.718 1.00 0.00 H new ATOM 0 HG23 ILE A 93 -3.573 2.452 -6.184 1.00 0.00 H new ATOM 0 HD11 ILE A 93 -3.776 2.272 -1.910 1.00 0.00 H new ATOM 0 HD12 ILE A 93 -2.908 0.824 -2.472 1.00 0.00 H new ATOM 0 HD13 ILE A 93 -2.659 2.384 -3.291 1.00 0.00 H new ATOM 1158 N GLU A 94 -4.600 -0.015 -8.154 1.00 0.00 N ATOM 1159 CA GLU A 94 -4.284 -0.708 -9.399 1.00 0.00 C ATOM 1160 C GLU A 94 -2.767 -0.674 -9.580 1.00 0.00 C ATOM 1161 O GLU A 94 -2.105 0.242 -9.080 1.00 0.00 O ATOM 1162 CB GLU A 94 -4.985 0.010 -10.577 1.00 0.00 C ATOM 1163 CG GLU A 94 -6.517 0.113 -10.440 1.00 0.00 C ATOM 1164 CD GLU A 94 -7.173 0.934 -11.562 1.00 0.00 C ATOM 1165 OE1 GLU A 94 -7.114 0.494 -12.729 1.00 0.00 O ATOM 1166 OE2 GLU A 94 -7.726 2.030 -11.294 1.00 0.00 O ATOM 0 H GLU A 94 -4.504 0.998 -8.225 1.00 0.00 H new ATOM 0 HA GLU A 94 -4.631 -1.741 -9.370 1.00 0.00 H new ATOM 0 HB2 GLU A 94 -4.573 1.015 -10.671 1.00 0.00 H new ATOM 0 HB3 GLU A 94 -4.750 -0.519 -11.501 1.00 0.00 H new ATOM 0 HG2 GLU A 94 -6.943 -0.890 -10.437 1.00 0.00 H new ATOM 0 HG3 GLU A 94 -6.759 0.566 -9.478 1.00 0.00 H new ATOM 1173 N VAL A 95 -2.222 -1.662 -10.287 1.00 0.00 N ATOM 1174 CA VAL A 95 -0.782 -1.763 -10.564 1.00 0.00 C ATOM 1175 C VAL A 95 -0.582 -2.011 -12.072 1.00 0.00 C ATOM 1176 O VAL A 95 -0.897 -3.083 -12.592 1.00 0.00 O ATOM 1177 CB VAL A 95 -0.104 -2.887 -9.699 1.00 0.00 C ATOM 1178 CG1 VAL A 95 1.342 -3.149 -10.165 1.00 0.00 C ATOM 1179 CG2 VAL A 95 -0.157 -2.547 -8.183 1.00 0.00 C ATOM 0 H VAL A 95 -2.768 -2.424 -10.689 1.00 0.00 H new ATOM 0 HA VAL A 95 -0.297 -0.827 -10.286 1.00 0.00 H new ATOM 0 HB VAL A 95 -0.672 -3.805 -9.847 1.00 0.00 H new ATOM 0 HG11 VAL A 95 1.787 -3.931 -9.549 1.00 0.00 H new ATOM 0 HG12 VAL A 95 1.336 -3.467 -11.207 1.00 0.00 H new ATOM 0 HG13 VAL A 95 1.927 -2.234 -10.068 1.00 0.00 H new ATOM 0 HG21 VAL A 95 0.320 -3.345 -7.614 1.00 0.00 H new ATOM 0 HG22 VAL A 95 0.367 -1.609 -8.002 1.00 0.00 H new ATOM 0 HG23 VAL A 95 -1.196 -2.449 -7.868 1.00 0.00 H new ATOM 1189 N TRP A 96 -0.067 -0.993 -12.760 1.00 0.00 N ATOM 1190 CA TRP A 96 0.096 -0.983 -14.215 1.00 0.00 C ATOM 1191 C TRP A 96 1.585 -0.912 -14.571 1.00 0.00 C ATOM 1192 O TRP A 96 2.178 0.167 -14.564 1.00 0.00 O ATOM 1193 CB TRP A 96 -0.702 0.214 -14.801 1.00 0.00 C ATOM 1194 CG TRP A 96 -2.201 0.025 -14.699 1.00 0.00 C ATOM 1195 CD1 TRP A 96 -3.014 0.405 -13.670 1.00 0.00 C ATOM 1196 CD2 TRP A 96 -3.053 -0.631 -15.652 1.00 0.00 C ATOM 1197 NE1 TRP A 96 -4.309 0.055 -13.936 1.00 0.00 N ATOM 1198 CE2 TRP A 96 -4.362 -0.588 -15.141 1.00 0.00 C ATOM 1199 CE3 TRP A 96 -2.837 -1.242 -16.893 1.00 0.00 C ATOM 1200 CZ2 TRP A 96 -5.450 -1.130 -15.819 1.00 0.00 C ATOM 1201 CZ3 TRP A 96 -3.916 -1.782 -17.565 1.00 0.00 C ATOM 1202 CH2 TRP A 96 -5.211 -1.724 -17.030 1.00 0.00 C ATOM 0 H TRP A 96 0.255 -0.134 -12.314 1.00 0.00 H new ATOM 0 HA TRP A 96 -0.297 -1.902 -14.651 1.00 0.00 H new ATOM 0 HB2 TRP A 96 -0.419 1.126 -14.276 1.00 0.00 H new ATOM 0 HB3 TRP A 96 -0.428 0.351 -15.847 1.00 0.00 H new ATOM 0 HD1 TRP A 96 -2.682 0.910 -12.775 1.00 0.00 H new ATOM 0 HE1 TRP A 96 -5.108 0.244 -13.331 1.00 0.00 H new ATOM 0 HE3 TRP A 96 -1.845 -1.290 -17.317 1.00 0.00 H new ATOM 0 HZ2 TRP A 96 -6.447 -1.084 -15.405 1.00 0.00 H new ATOM 0 HZ3 TRP A 96 -3.759 -2.258 -18.522 1.00 0.00 H new ATOM 0 HH2 TRP A 96 -6.033 -2.155 -17.582 1.00 0.00 H new