USER MOD reduce.3.24.130724 H: found=0, std=0, add=335, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 336 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 Single : A 9 THR OG1 : rot 31:sc= 0.32 USER MOD Single : A 13 MET CE :methyl -136:sc= -9.92! (180deg=-14.6!) USER MOD Single : A 15 HIS : no HD1:sc= -1.25 X(o=-1.2,f=-0.81) USER MOD Single : A 19 MET CE :methyl 156:sc= -4.17! (180deg=-5.45!) USER MOD Single : A 22 CYS SG : rot -62:sc= 1.15 USER MOD Single : A 25 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 27 ASN : amide:sc= -4.25! C(o=-4.3!,f=-4.4!) USER MOD Single : A 32 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 33 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 34 HIS : no HD1:sc= -2.01 K(o=-2,f=-2.7) USER MOD Single : A 35 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 36 TYR OH : rot 180:sc= 0 USER MOD Single : A 37 ASN : amide:sc= -1.26 K(o=-1.3,f=-4.5!) USER MOD Single : A 40 GLN : amide:sc= -0.771 K(o=-0.77,f=-4.7!) USER MOD Single : A 43 THR OG1 : rot 180:sc= 0 USER MOD Single : A 47 GLN : amide:sc= -0.294 X(o=-0.29,f=0) USER MOD ----------------------------------------------------------------- ATOM 83 N THR A 9 -3.815 6.293 -2.365 1.00 0.00 N ATOM 84 CA THR A 9 -4.359 5.172 -1.609 1.00 0.00 C ATOM 85 C THR A 9 -5.161 4.239 -2.509 1.00 0.00 C ATOM 86 O THR A 9 -4.855 3.052 -2.619 1.00 0.00 O ATOM 87 CB THR A 9 -5.259 5.655 -0.457 1.00 0.00 C ATOM 88 OG1 THR A 9 -4.665 6.786 0.189 1.00 0.00 O ATOM 89 CG2 THR A 9 -5.481 4.544 0.559 1.00 0.00 C ATOM 0 HA THR A 9 -3.510 4.630 -1.193 1.00 0.00 H new ATOM 0 HB THR A 9 -6.224 5.942 -0.876 1.00 0.00 H new ATOM 0 HG1 THR A 9 -4.149 7.302 -0.465 1.00 0.00 H new ATOM 0 HG21 THR A 9 -6.120 4.909 1.363 1.00 0.00 H new ATOM 0 HG22 THR A 9 -5.961 3.695 0.071 1.00 0.00 H new ATOM 0 HG23 THR A 9 -4.522 4.231 0.971 1.00 0.00 H new ATOM 97 N ALA A 10 -6.188 4.784 -3.153 1.00 0.00 N ATOM 98 CA ALA A 10 -7.032 4.000 -4.046 1.00 0.00 C ATOM 99 C ALA A 10 -6.208 3.353 -5.153 1.00 0.00 C ATOM 100 O ALA A 10 -6.344 2.161 -5.425 1.00 0.00 O ATOM 101 CB ALA A 10 -8.125 4.875 -4.641 1.00 0.00 C ATOM 0 H ALA A 10 -6.455 5.765 -3.073 1.00 0.00 H new ATOM 0 HA ALA A 10 -7.496 3.204 -3.463 1.00 0.00 H new ATOM 0 HB1 ALA A 10 -8.748 4.277 -5.306 1.00 0.00 H new ATOM 0 HB2 ALA A 10 -8.739 5.285 -3.839 1.00 0.00 H new ATOM 0 HB3 ALA A 10 -7.672 5.691 -5.204 1.00 0.00 H new ATOM 107 N ALA A 11 -5.353 4.147 -5.790 1.00 0.00 N ATOM 108 CA ALA A 11 -4.506 3.651 -6.867 1.00 0.00 C ATOM 109 C ALA A 11 -3.873 2.314 -6.496 1.00 0.00 C ATOM 110 O ALA A 11 -3.881 1.371 -7.287 1.00 0.00 O ATOM 111 CB ALA A 11 -3.429 4.672 -7.204 1.00 0.00 C ATOM 0 H ALA A 11 -5.229 5.137 -5.578 1.00 0.00 H new ATOM 0 HA ALA A 11 -5.132 3.495 -7.746 1.00 0.00 H new ATOM 0 HB1 ALA A 11 -2.804 4.288 -8.010 1.00 0.00 H new ATOM 0 HB2 ALA A 11 -3.897 5.604 -7.520 1.00 0.00 H new ATOM 0 HB3 ALA A 11 -2.814 4.856 -6.323 1.00 0.00 H new ATOM 117 N LEU A 12 -3.324 2.240 -5.288 1.00 0.00 N ATOM 118 CA LEU A 12 -2.685 1.018 -4.812 1.00 0.00 C ATOM 119 C LEU A 12 -3.727 -0.018 -4.405 1.00 0.00 C ATOM 120 O LEU A 12 -3.776 -1.115 -4.960 1.00 0.00 O ATOM 121 CB LEU A 12 -1.767 1.327 -3.629 1.00 0.00 C ATOM 122 CG LEU A 12 -0.520 2.154 -3.945 1.00 0.00 C ATOM 123 CD1 LEU A 12 -0.899 3.590 -4.269 1.00 0.00 C ATOM 124 CD2 LEU A 12 0.459 2.109 -2.781 1.00 0.00 C ATOM 0 H LEU A 12 -3.309 3.011 -4.621 1.00 0.00 H new ATOM 0 HA LEU A 12 -2.090 0.607 -5.628 1.00 0.00 H new ATOM 0 HB2 LEU A 12 -2.347 1.856 -2.873 1.00 0.00 H new ATOM 0 HB3 LEU A 12 -1.450 0.383 -3.185 1.00 0.00 H new ATOM 0 HG LEU A 12 -0.034 1.722 -4.820 1.00 0.00 H new ATOM 0 HD11 LEU A 12 0.001 4.163 -4.491 1.00 0.00 H new ATOM 0 HD12 LEU A 12 -1.561 3.605 -5.135 1.00 0.00 H new ATOM 0 HD13 LEU A 12 -1.409 4.033 -3.414 1.00 0.00 H new ATOM 0 HD21 LEU A 12 1.340 2.703 -3.024 1.00 0.00 H new ATOM 0 HD22 LEU A 12 -0.018 2.515 -1.889 1.00 0.00 H new ATOM 0 HD23 LEU A 12 0.757 1.077 -2.596 1.00 0.00 H new ATOM 136 N MET A 13 -4.561 0.339 -3.433 1.00 0.00 N ATOM 137 CA MET A 13 -5.605 -0.559 -2.954 1.00 0.00 C ATOM 138 C MET A 13 -6.353 -1.195 -4.121 1.00 0.00 C ATOM 139 O MET A 13 -6.863 -2.310 -4.011 1.00 0.00 O ATOM 140 CB MET A 13 -6.586 0.198 -2.056 1.00 0.00 C ATOM 141 CG MET A 13 -5.950 0.745 -0.788 1.00 0.00 C ATOM 142 SD MET A 13 -4.932 -0.477 0.062 1.00 0.00 S ATOM 143 CE MET A 13 -5.849 -0.679 1.588 1.00 0.00 C ATOM 0 H MET A 13 -4.534 1.243 -2.962 1.00 0.00 H new ATOM 0 HA MET A 13 -5.130 -1.351 -2.375 1.00 0.00 H new ATOM 0 HB2 MET A 13 -7.020 1.023 -2.620 1.00 0.00 H new ATOM 0 HB3 MET A 13 -7.405 -0.468 -1.784 1.00 0.00 H new ATOM 0 HG2 MET A 13 -5.338 1.611 -1.038 1.00 0.00 H new ATOM 0 HG3 MET A 13 -6.733 1.092 -0.114 1.00 0.00 H new ATOM 0 HE1 MET A 13 -5.157 -0.689 2.430 1.00 0.00 H new ATOM 0 HE2 MET A 13 -6.549 0.148 1.704 1.00 0.00 H new ATOM 0 HE3 MET A 13 -6.400 -1.619 1.560 1.00 0.00 H new ATOM 153 N ALA A 14 -6.416 -0.478 -5.239 1.00 0.00 N ATOM 154 CA ALA A 14 -7.101 -0.973 -6.426 1.00 0.00 C ATOM 155 C ALA A 14 -6.161 -1.801 -7.296 1.00 0.00 C ATOM 156 O ALA A 14 -6.592 -2.726 -7.987 1.00 0.00 O ATOM 157 CB ALA A 14 -7.678 0.186 -7.225 1.00 0.00 C ATOM 0 H ALA A 14 -6.001 0.447 -5.347 1.00 0.00 H new ATOM 0 HA ALA A 14 -7.918 -1.618 -6.102 1.00 0.00 H new ATOM 0 HB1 ALA A 14 -8.187 -0.199 -8.109 1.00 0.00 H new ATOM 0 HB2 ALA A 14 -8.389 0.735 -6.608 1.00 0.00 H new ATOM 0 HB3 ALA A 14 -6.872 0.853 -7.532 1.00 0.00 H new ATOM 163 N HIS A 15 -4.876 -1.464 -7.259 1.00 0.00 N ATOM 164 CA HIS A 15 -3.875 -2.177 -8.045 1.00 0.00 C ATOM 165 C HIS A 15 -3.681 -3.596 -7.518 1.00 0.00 C ATOM 166 O HIS A 15 -3.580 -4.548 -8.293 1.00 0.00 O ATOM 167 CB HIS A 15 -2.545 -1.424 -8.019 1.00 0.00 C ATOM 168 CG HIS A 15 -2.400 -0.426 -9.126 1.00 0.00 C ATOM 169 ND1 HIS A 15 -2.852 -0.654 -10.409 1.00 0.00 N ATOM 170 CD2 HIS A 15 -1.849 0.810 -9.137 1.00 0.00 C ATOM 171 CE1 HIS A 15 -2.585 0.399 -11.161 1.00 0.00 C ATOM 172 NE2 HIS A 15 -1.977 1.302 -10.413 1.00 0.00 N ATOM 0 H HIS A 15 -4.503 -0.702 -6.693 1.00 0.00 H new ATOM 0 HA HIS A 15 -4.230 -2.236 -9.074 1.00 0.00 H new ATOM 0 HB2 HIS A 15 -2.446 -0.910 -7.063 1.00 0.00 H new ATOM 0 HB3 HIS A 15 -1.728 -2.143 -8.080 1.00 0.00 H new ATOM 0 HD2 HIS A 15 -1.393 1.316 -8.298 1.00 0.00 H new ATOM 0 HE1 HIS A 15 -2.823 0.504 -12.209 1.00 0.00 H new ATOM 0 HE2 HIS A 15 -1.655 2.216 -10.731 1.00 0.00 H new ATOM 181 N LEU A 16 -3.629 -3.729 -6.198 1.00 0.00 N ATOM 182 CA LEU A 16 -3.446 -5.032 -5.567 1.00 0.00 C ATOM 183 C LEU A 16 -4.657 -5.928 -5.807 1.00 0.00 C ATOM 184 O LEU A 16 -4.519 -7.134 -6.011 1.00 0.00 O ATOM 185 CB LEU A 16 -3.209 -4.865 -4.065 1.00 0.00 C ATOM 186 CG LEU A 16 -2.228 -3.765 -3.658 1.00 0.00 C ATOM 187 CD1 LEU A 16 -2.363 -3.451 -2.176 1.00 0.00 C ATOM 188 CD2 LEU A 16 -0.801 -4.173 -3.992 1.00 0.00 C ATOM 0 H LEU A 16 -3.711 -2.951 -5.543 1.00 0.00 H new ATOM 0 HA LEU A 16 -2.573 -5.506 -6.015 1.00 0.00 H new ATOM 0 HB2 LEU A 16 -4.168 -4.664 -3.586 1.00 0.00 H new ATOM 0 HB3 LEU A 16 -2.846 -5.813 -3.667 1.00 0.00 H new ATOM 0 HG LEU A 16 -2.468 -2.864 -4.222 1.00 0.00 H new ATOM 0 HD11 LEU A 16 -1.657 -2.666 -1.905 1.00 0.00 H new ATOM 0 HD12 LEU A 16 -3.378 -3.114 -1.966 1.00 0.00 H new ATOM 0 HD13 LEU A 16 -2.150 -4.347 -1.593 1.00 0.00 H new ATOM 0 HD21 LEU A 16 -0.116 -3.378 -3.695 1.00 0.00 H new ATOM 0 HD22 LEU A 16 -0.549 -5.088 -3.456 1.00 0.00 H new ATOM 0 HD23 LEU A 16 -0.714 -4.346 -5.065 1.00 0.00 H new ATOM 200 N PHE A 17 -5.843 -5.329 -5.782 1.00 0.00 N ATOM 201 CA PHE A 17 -7.079 -6.073 -5.997 1.00 0.00 C ATOM 202 C PHE A 17 -7.144 -6.618 -7.421 1.00 0.00 C ATOM 203 O PHE A 17 -7.885 -7.559 -7.702 1.00 0.00 O ATOM 204 CB PHE A 17 -8.291 -5.179 -5.726 1.00 0.00 C ATOM 205 CG PHE A 17 -8.679 -5.120 -4.276 1.00 0.00 C ATOM 206 CD1 PHE A 17 -7.733 -4.845 -3.302 1.00 0.00 C ATOM 207 CD2 PHE A 17 -9.991 -5.340 -3.887 1.00 0.00 C ATOM 208 CE1 PHE A 17 -8.088 -4.792 -1.967 1.00 0.00 C ATOM 209 CE2 PHE A 17 -10.352 -5.287 -2.554 1.00 0.00 C ATOM 210 CZ PHE A 17 -9.399 -5.011 -1.593 1.00 0.00 C ATOM 0 H PHE A 17 -5.974 -4.331 -5.615 1.00 0.00 H new ATOM 0 HA PHE A 17 -7.094 -6.913 -5.303 1.00 0.00 H new ATOM 0 HB2 PHE A 17 -8.074 -4.170 -6.077 1.00 0.00 H new ATOM 0 HB3 PHE A 17 -9.139 -5.544 -6.306 1.00 0.00 H new ATOM 0 HD1 PHE A 17 -6.707 -4.670 -3.589 1.00 0.00 H new ATOM 0 HD2 PHE A 17 -10.740 -5.555 -4.634 1.00 0.00 H new ATOM 0 HE1 PHE A 17 -7.340 -4.579 -1.217 1.00 0.00 H new ATOM 0 HE2 PHE A 17 -11.378 -5.461 -2.264 1.00 0.00 H new ATOM 0 HZ PHE A 17 -9.679 -4.967 -0.551 1.00 0.00 H new ATOM 220 N GLU A 18 -6.363 -6.019 -8.314 1.00 0.00 N ATOM 221 CA GLU A 18 -6.334 -6.444 -9.709 1.00 0.00 C ATOM 222 C GLU A 18 -5.290 -7.536 -9.923 1.00 0.00 C ATOM 223 O GLU A 18 -5.570 -8.566 -10.536 1.00 0.00 O ATOM 224 CB GLU A 18 -6.036 -5.252 -10.622 1.00 0.00 C ATOM 225 CG GLU A 18 -7.249 -4.380 -10.899 1.00 0.00 C ATOM 226 CD GLU A 18 -8.445 -5.179 -11.380 1.00 0.00 C ATOM 227 OE1 GLU A 18 -8.243 -6.307 -11.877 1.00 0.00 O ATOM 228 OE2 GLU A 18 -9.582 -4.677 -11.260 1.00 0.00 O ATOM 0 H GLU A 18 -5.743 -5.239 -8.097 1.00 0.00 H new ATOM 0 HA GLU A 18 -7.315 -6.849 -9.960 1.00 0.00 H new ATOM 0 HB2 GLU A 18 -5.257 -4.642 -10.166 1.00 0.00 H new ATOM 0 HB3 GLU A 18 -5.640 -5.620 -11.568 1.00 0.00 H new ATOM 0 HG2 GLU A 18 -7.519 -3.840 -9.991 1.00 0.00 H new ATOM 0 HG3 GLU A 18 -6.991 -3.633 -11.649 1.00 0.00 H new ATOM 235 N MET A 19 -4.085 -7.302 -9.414 1.00 0.00 N ATOM 236 CA MET A 19 -2.999 -8.266 -9.548 1.00 0.00 C ATOM 237 C MET A 19 -3.412 -9.630 -9.005 1.00 0.00 C ATOM 238 O MET A 19 -3.463 -10.613 -9.743 1.00 0.00 O ATOM 239 CB MET A 19 -1.752 -7.768 -8.814 1.00 0.00 C ATOM 240 CG MET A 19 -0.829 -6.929 -9.684 1.00 0.00 C ATOM 241 SD MET A 19 -1.479 -5.276 -9.994 1.00 0.00 S ATOM 242 CE MET A 19 -0.705 -4.354 -8.668 1.00 0.00 C ATOM 0 H MET A 19 -3.836 -6.454 -8.905 1.00 0.00 H new ATOM 0 HA MET A 19 -2.770 -8.371 -10.608 1.00 0.00 H new ATOM 0 HB2 MET A 19 -2.060 -7.178 -7.951 1.00 0.00 H new ATOM 0 HB3 MET A 19 -1.198 -8.626 -8.433 1.00 0.00 H new ATOM 0 HG2 MET A 19 0.145 -6.848 -9.201 1.00 0.00 H new ATOM 0 HG3 MET A 19 -0.671 -7.437 -10.635 1.00 0.00 H new ATOM 0 HE1 MET A 19 -0.644 -3.301 -8.944 1.00 0.00 H new ATOM 0 HE2 MET A 19 -1.298 -4.457 -7.759 1.00 0.00 H new ATOM 0 HE3 MET A 19 0.298 -4.742 -8.493 1.00 0.00 H new ATOM 252 N GLY A 20 -3.705 -9.682 -7.709 1.00 0.00 N ATOM 253 CA GLY A 20 -4.109 -10.931 -7.090 1.00 0.00 C ATOM 254 C GLY A 20 -4.114 -10.852 -5.576 1.00 0.00 C ATOM 255 O GLY A 20 -3.861 -11.846 -4.895 1.00 0.00 O ATOM 0 H GLY A 20 -3.670 -8.882 -7.077 1.00 0.00 H new ATOM 0 HA2 GLY A 20 -5.105 -11.201 -7.440 1.00 0.00 H new ATOM 0 HA3 GLY A 20 -3.434 -11.725 -7.407 1.00 0.00 H new ATOM 259 N PHE A 21 -4.400 -9.667 -5.047 1.00 0.00 N ATOM 260 CA PHE A 21 -4.433 -9.462 -3.604 1.00 0.00 C ATOM 261 C PHE A 21 -5.632 -8.607 -3.204 1.00 0.00 C ATOM 262 O PHE A 21 -5.762 -7.461 -3.635 1.00 0.00 O ATOM 263 CB PHE A 21 -3.138 -8.797 -3.132 1.00 0.00 C ATOM 264 CG PHE A 21 -1.908 -9.337 -3.804 1.00 0.00 C ATOM 265 CD1 PHE A 21 -1.483 -10.633 -3.562 1.00 0.00 C ATOM 266 CD2 PHE A 21 -1.176 -8.547 -4.676 1.00 0.00 C ATOM 267 CE1 PHE A 21 -0.352 -11.133 -4.179 1.00 0.00 C ATOM 268 CE2 PHE A 21 -0.044 -9.042 -5.296 1.00 0.00 C ATOM 269 CZ PHE A 21 0.369 -10.336 -5.046 1.00 0.00 C ATOM 0 H PHE A 21 -4.612 -8.834 -5.596 1.00 0.00 H new ATOM 0 HA PHE A 21 -4.528 -10.437 -3.126 1.00 0.00 H new ATOM 0 HB2 PHE A 21 -3.202 -7.725 -3.316 1.00 0.00 H new ATOM 0 HB3 PHE A 21 -3.042 -8.931 -2.054 1.00 0.00 H new ATOM 0 HD1 PHE A 21 -2.042 -11.260 -2.883 1.00 0.00 H new ATOM 0 HD2 PHE A 21 -1.493 -7.534 -4.873 1.00 0.00 H new ATOM 0 HE1 PHE A 21 -0.032 -12.146 -3.983 1.00 0.00 H new ATOM 0 HE2 PHE A 21 0.517 -8.417 -5.975 1.00 0.00 H new ATOM 0 HZ PHE A 21 1.254 -10.724 -5.528 1.00 0.00 H new ATOM 279 N CYS A 22 -6.505 -9.173 -2.378 1.00 0.00 N ATOM 280 CA CYS A 22 -7.695 -8.464 -1.920 1.00 0.00 C ATOM 281 C CYS A 22 -7.783 -8.478 -0.397 1.00 0.00 C ATOM 282 O CYS A 22 -8.782 -8.916 0.173 1.00 0.00 O ATOM 283 CB CYS A 22 -8.952 -9.094 -2.521 1.00 0.00 C ATOM 284 SG CYS A 22 -9.207 -8.709 -4.269 1.00 0.00 S ATOM 0 H CYS A 22 -6.411 -10.120 -2.012 1.00 0.00 H new ATOM 0 HA CYS A 22 -7.622 -7.429 -2.253 1.00 0.00 H new ATOM 0 HB2 CYS A 22 -8.895 -10.176 -2.403 1.00 0.00 H new ATOM 0 HB3 CYS A 22 -9.821 -8.757 -1.955 1.00 0.00 H new ATOM 0 HG CYS A 22 -9.358 -7.426 -4.413 1.00 0.00 H new ATOM 290 N ASP A 23 -6.730 -7.997 0.255 1.00 0.00 N ATOM 291 CA ASP A 23 -6.688 -7.954 1.713 1.00 0.00 C ATOM 292 C ASP A 23 -6.502 -6.523 2.209 1.00 0.00 C ATOM 293 O ASP A 23 -5.376 -6.055 2.374 1.00 0.00 O ATOM 294 CB ASP A 23 -5.558 -8.840 2.238 1.00 0.00 C ATOM 295 CG ASP A 23 -5.787 -10.309 1.937 1.00 0.00 C ATOM 296 OD1 ASP A 23 -5.383 -10.760 0.846 1.00 0.00 O ATOM 297 OD2 ASP A 23 -6.371 -11.006 2.794 1.00 0.00 O ATOM 0 H ASP A 23 -5.895 -7.632 -0.202 1.00 0.00 H new ATOM 0 HA ASP A 23 -7.639 -8.330 2.091 1.00 0.00 H new ATOM 0 HB2 ASP A 23 -4.615 -8.523 1.792 1.00 0.00 H new ATOM 0 HB3 ASP A 23 -5.463 -8.703 3.315 1.00 0.00 H new ATOM 302 N ARG A 24 -7.614 -5.834 2.444 1.00 0.00 N ATOM 303 CA ARG A 24 -7.573 -4.457 2.919 1.00 0.00 C ATOM 304 C ARG A 24 -6.810 -4.358 4.237 1.00 0.00 C ATOM 305 O ARG A 24 -5.782 -3.688 4.321 1.00 0.00 O ATOM 306 CB ARG A 24 -8.992 -3.914 3.097 1.00 0.00 C ATOM 307 CG ARG A 24 -9.545 -3.236 1.854 1.00 0.00 C ATOM 308 CD ARG A 24 -9.229 -1.749 1.842 1.00 0.00 C ATOM 309 NE ARG A 24 -9.338 -1.177 0.502 1.00 0.00 N ATOM 310 CZ ARG A 24 -10.494 -0.993 -0.126 1.00 0.00 C ATOM 311 NH1 ARG A 24 -11.633 -1.334 0.461 1.00 0.00 N ATOM 312 NH2 ARG A 24 -10.512 -0.466 -1.344 1.00 0.00 N ATOM 0 H ARG A 24 -8.554 -6.207 2.313 1.00 0.00 H new ATOM 0 HA ARG A 24 -7.053 -3.857 2.172 1.00 0.00 H new ATOM 0 HB2 ARG A 24 -9.653 -4.734 3.378 1.00 0.00 H new ATOM 0 HB3 ARG A 24 -8.999 -3.202 3.922 1.00 0.00 H new ATOM 0 HG2 ARG A 24 -9.124 -3.705 0.965 1.00 0.00 H new ATOM 0 HG3 ARG A 24 -10.625 -3.380 1.810 1.00 0.00 H new ATOM 0 HD2 ARG A 24 -9.910 -1.228 2.515 1.00 0.00 H new ATOM 0 HD3 ARG A 24 -8.220 -1.590 2.223 1.00 0.00 H new ATOM 0 HE ARG A 24 -8.480 -0.904 0.023 1.00 0.00 H new ATOM 0 HH11 ARG A 24 -11.623 -1.739 1.397 1.00 0.00 H new ATOM 0 HH12 ARG A 24 -12.519 -1.192 -0.024 1.00 0.00 H new ATOM 0 HH21 ARG A 24 -9.638 -0.202 -1.798 1.00 0.00 H new ATOM 0 HH22 ARG A 24 -11.400 -0.325 -1.826 1.00 0.00 H new ATOM 326 N GLN A 25 -7.322 -5.031 5.262 1.00 0.00 N ATOM 327 CA GLN A 25 -6.690 -5.018 6.576 1.00 0.00 C ATOM 328 C GLN A 25 -5.172 -4.942 6.449 1.00 0.00 C ATOM 329 O GLN A 25 -4.533 -4.061 7.024 1.00 0.00 O ATOM 330 CB GLN A 25 -7.086 -6.265 7.368 1.00 0.00 C ATOM 331 CG GLN A 25 -6.611 -7.564 6.736 1.00 0.00 C ATOM 332 CD GLN A 25 -7.190 -8.789 7.415 1.00 0.00 C ATOM 333 OE1 GLN A 25 -7.044 -8.971 8.624 1.00 0.00 O ATOM 334 NE2 GLN A 25 -7.852 -9.639 6.639 1.00 0.00 N ATOM 0 H GLN A 25 -8.172 -5.592 5.208 1.00 0.00 H new ATOM 0 HA GLN A 25 -7.036 -4.133 7.109 1.00 0.00 H new ATOM 0 HB2 GLN A 25 -6.677 -6.190 8.376 1.00 0.00 H new ATOM 0 HB3 GLN A 25 -8.171 -6.294 7.466 1.00 0.00 H new ATOM 0 HG2 GLN A 25 -6.887 -7.573 5.682 1.00 0.00 H new ATOM 0 HG3 GLN A 25 -5.523 -7.609 6.781 1.00 0.00 H new ATOM 0 HE21 GLN A 25 -7.949 -9.449 5.642 1.00 0.00 H new ATOM 0 HE22 GLN A 25 -8.263 -10.482 7.040 1.00 0.00 H new ATOM 343 N LEU A 26 -4.600 -5.872 5.692 1.00 0.00 N ATOM 344 CA LEU A 26 -3.156 -5.911 5.489 1.00 0.00 C ATOM 345 C LEU A 26 -2.700 -4.760 4.598 1.00 0.00 C ATOM 346 O LEU A 26 -1.895 -3.926 5.010 1.00 0.00 O ATOM 347 CB LEU A 26 -2.745 -7.247 4.866 1.00 0.00 C ATOM 348 CG LEU A 26 -1.247 -7.443 4.627 1.00 0.00 C ATOM 349 CD1 LEU A 26 -0.471 -7.256 5.922 1.00 0.00 C ATOM 350 CD2 LEU A 26 -0.977 -8.819 4.036 1.00 0.00 C ATOM 0 H LEU A 26 -5.114 -6.609 5.209 1.00 0.00 H new ATOM 0 HA LEU A 26 -2.674 -5.806 6.461 1.00 0.00 H new ATOM 0 HB2 LEU A 26 -3.098 -8.050 5.513 1.00 0.00 H new ATOM 0 HB3 LEU A 26 -3.262 -7.355 3.913 1.00 0.00 H new ATOM 0 HG LEU A 26 -0.911 -6.690 3.914 1.00 0.00 H new ATOM 0 HD11 LEU A 26 0.593 -7.399 5.733 1.00 0.00 H new ATOM 0 HD12 LEU A 26 -0.639 -6.249 6.305 1.00 0.00 H new ATOM 0 HD13 LEU A 26 -0.810 -7.985 6.658 1.00 0.00 H new ATOM 0 HD21 LEU A 26 0.094 -8.941 3.873 1.00 0.00 H new ATOM 0 HD22 LEU A 26 -1.329 -9.587 4.725 1.00 0.00 H new ATOM 0 HD23 LEU A 26 -1.502 -8.916 3.086 1.00 0.00 H new ATOM 362 N ASN A 27 -3.222 -4.721 3.377 1.00 0.00 N ATOM 363 CA ASN A 27 -2.870 -3.670 2.428 1.00 0.00 C ATOM 364 C ASN A 27 -2.630 -2.346 3.147 1.00 0.00 C ATOM 365 O ASN A 27 -1.569 -1.735 3.010 1.00 0.00 O ATOM 366 CB ASN A 27 -3.976 -3.504 1.385 1.00 0.00 C ATOM 367 CG ASN A 27 -4.171 -4.751 0.545 1.00 0.00 C ATOM 368 OD1 ASN A 27 -3.269 -5.581 0.427 1.00 0.00 O ATOM 369 ND2 ASN A 27 -5.353 -4.889 -0.045 1.00 0.00 N ATOM 0 H ASN A 27 -3.890 -5.404 3.021 1.00 0.00 H new ATOM 0 HA ASN A 27 -1.948 -3.963 1.926 1.00 0.00 H new ATOM 0 HB2 ASN A 27 -4.911 -3.258 1.888 1.00 0.00 H new ATOM 0 HB3 ASN A 27 -3.734 -2.665 0.733 1.00 0.00 H new ATOM 0 HD21 ASN A 27 -5.542 -5.708 -0.623 1.00 0.00 H new ATOM 0 HD22 ASN A 27 -6.072 -4.176 0.080 1.00 0.00 H new ATOM 376 N LEU A 28 -3.622 -1.908 3.915 1.00 0.00 N ATOM 377 CA LEU A 28 -3.520 -0.657 4.657 1.00 0.00 C ATOM 378 C LEU A 28 -2.177 -0.556 5.373 1.00 0.00 C ATOM 379 O LEU A 28 -1.383 0.345 5.103 1.00 0.00 O ATOM 380 CB LEU A 28 -4.661 -0.547 5.670 1.00 0.00 C ATOM 381 CG LEU A 28 -5.931 0.148 5.177 1.00 0.00 C ATOM 382 CD1 LEU A 28 -5.583 1.409 4.401 1.00 0.00 C ATOM 383 CD2 LEU A 28 -6.758 -0.798 4.319 1.00 0.00 C ATOM 0 H LEU A 28 -4.506 -2.401 4.040 1.00 0.00 H new ATOM 0 HA LEU A 28 -3.594 0.165 3.946 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -4.925 -1.552 6.000 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -4.293 -0.010 6.545 1.00 0.00 H new ATOM 0 HG LEU A 28 -6.526 0.433 6.045 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -6.499 1.890 4.058 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -5.034 2.094 5.047 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -4.966 1.148 3.541 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -7.658 -0.287 3.977 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -6.171 -1.115 3.457 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -7.039 -1.672 4.907 1.00 0.00 H new ATOM 395 N ARG A 29 -1.929 -1.489 6.287 1.00 0.00 N ATOM 396 CA ARG A 29 -0.681 -1.507 7.042 1.00 0.00 C ATOM 397 C ARG A 29 0.521 -1.404 6.108 1.00 0.00 C ATOM 398 O ARG A 29 1.485 -0.694 6.395 1.00 0.00 O ATOM 399 CB ARG A 29 -0.584 -2.784 7.877 1.00 0.00 C ATOM 400 CG ARG A 29 -1.259 -2.677 9.235 1.00 0.00 C ATOM 401 CD ARG A 29 -1.762 -4.029 9.715 1.00 0.00 C ATOM 402 NE ARG A 29 -0.673 -4.887 10.176 1.00 0.00 N ATOM 403 CZ ARG A 29 -0.857 -6.101 10.682 1.00 0.00 C ATOM 404 NH1 ARG A 29 -2.081 -6.599 10.791 1.00 0.00 N ATOM 405 NH2 ARG A 29 0.184 -6.820 11.080 1.00 0.00 N ATOM 0 H ARG A 29 -2.575 -2.242 6.523 1.00 0.00 H new ATOM 0 HA ARG A 29 -0.676 -0.644 7.708 1.00 0.00 H new ATOM 0 HB2 ARG A 29 -1.034 -3.607 7.321 1.00 0.00 H new ATOM 0 HB3 ARG A 29 0.467 -3.034 8.022 1.00 0.00 H new ATOM 0 HG2 ARG A 29 -0.555 -2.271 9.961 1.00 0.00 H new ATOM 0 HG3 ARG A 29 -2.093 -1.978 9.174 1.00 0.00 H new ATOM 0 HD2 ARG A 29 -2.476 -3.883 10.525 1.00 0.00 H new ATOM 0 HD3 ARG A 29 -2.296 -4.525 8.905 1.00 0.00 H new ATOM 0 HE ARG A 29 0.281 -4.534 10.105 1.00 0.00 H new ATOM 0 HH11 ARG A 29 -2.884 -6.049 10.486 1.00 0.00 H new ATOM 0 HH12 ARG A 29 -2.219 -7.532 11.180 1.00 0.00 H new ATOM 0 HH21 ARG A 29 1.127 -6.441 10.998 1.00 0.00 H new ATOM 0 HH22 ARG A 29 0.041 -7.752 11.468 1.00 0.00 H new ATOM 419 N LEU A 30 0.457 -2.118 4.989 1.00 0.00 N ATOM 420 CA LEU A 30 1.540 -2.108 4.012 1.00 0.00 C ATOM 421 C LEU A 30 1.736 -0.711 3.430 1.00 0.00 C ATOM 422 O LEU A 30 2.866 -0.258 3.242 1.00 0.00 O ATOM 423 CB LEU A 30 1.249 -3.104 2.889 1.00 0.00 C ATOM 424 CG LEU A 30 1.638 -4.558 3.163 1.00 0.00 C ATOM 425 CD1 LEU A 30 1.021 -5.481 2.124 1.00 0.00 C ATOM 426 CD2 LEU A 30 3.152 -4.710 3.184 1.00 0.00 C ATOM 0 H LEU A 30 -0.333 -2.711 4.736 1.00 0.00 H new ATOM 0 HA LEU A 30 2.458 -2.402 4.521 1.00 0.00 H new ATOM 0 HB2 LEU A 30 0.182 -3.070 2.668 1.00 0.00 H new ATOM 0 HB3 LEU A 30 1.771 -2.772 1.992 1.00 0.00 H new ATOM 0 HG LEU A 30 1.251 -4.839 4.143 1.00 0.00 H new ATOM 0 HD11 LEU A 30 1.309 -6.511 2.335 1.00 0.00 H new ATOM 0 HD12 LEU A 30 -0.065 -5.393 2.159 1.00 0.00 H new ATOM 0 HD13 LEU A 30 1.376 -5.201 1.132 1.00 0.00 H new ATOM 0 HD21 LEU A 30 3.411 -5.751 3.380 1.00 0.00 H new ATOM 0 HD22 LEU A 30 3.561 -4.410 2.219 1.00 0.00 H new ATOM 0 HD23 LEU A 30 3.570 -4.078 3.968 1.00 0.00 H new ATOM 438 N LEU A 31 0.629 -0.033 3.149 1.00 0.00 N ATOM 439 CA LEU A 31 0.678 1.314 2.591 1.00 0.00 C ATOM 440 C LEU A 31 1.312 2.290 3.577 1.00 0.00 C ATOM 441 O LEU A 31 2.330 2.917 3.281 1.00 0.00 O ATOM 442 CB LEU A 31 -0.729 1.786 2.222 1.00 0.00 C ATOM 443 CG LEU A 31 -1.468 0.945 1.180 1.00 0.00 C ATOM 444 CD1 LEU A 31 -2.810 1.574 0.841 1.00 0.00 C ATOM 445 CD2 LEU A 31 -0.620 0.784 -0.073 1.00 0.00 C ATOM 0 H LEU A 31 -0.313 -0.394 3.298 1.00 0.00 H new ATOM 0 HA LEU A 31 1.293 1.285 1.691 1.00 0.00 H new ATOM 0 HB2 LEU A 31 -1.331 1.814 3.130 1.00 0.00 H new ATOM 0 HB3 LEU A 31 -0.662 2.809 1.852 1.00 0.00 H new ATOM 0 HG LEU A 31 -1.650 -0.044 1.601 1.00 0.00 H new ATOM 0 HD11 LEU A 31 -3.321 0.962 0.098 1.00 0.00 H new ATOM 0 HD12 LEU A 31 -3.420 1.637 1.742 1.00 0.00 H new ATOM 0 HD13 LEU A 31 -2.652 2.575 0.440 1.00 0.00 H new ATOM 0 HD21 LEU A 31 -1.161 0.183 -0.804 1.00 0.00 H new ATOM 0 HD22 LEU A 31 -0.407 1.765 -0.497 1.00 0.00 H new ATOM 0 HD23 LEU A 31 0.316 0.288 0.183 1.00 0.00 H new ATOM 457 N LYS A 32 0.706 2.412 4.753 1.00 0.00 N ATOM 458 CA LYS A 32 1.211 3.308 5.786 1.00 0.00 C ATOM 459 C LYS A 32 2.567 2.835 6.301 1.00 0.00 C ATOM 460 O LYS A 32 3.203 3.505 7.115 1.00 0.00 O ATOM 461 CB LYS A 32 0.217 3.395 6.946 1.00 0.00 C ATOM 462 CG LYS A 32 -1.167 3.861 6.527 1.00 0.00 C ATOM 463 CD LYS A 32 -2.038 4.176 7.731 1.00 0.00 C ATOM 464 CE LYS A 32 -3.234 5.033 7.345 1.00 0.00 C ATOM 465 NZ LYS A 32 -3.728 5.845 8.492 1.00 0.00 N ATOM 0 H LYS A 32 -0.137 1.901 5.015 1.00 0.00 H new ATOM 0 HA LYS A 32 1.333 4.297 5.345 1.00 0.00 H new ATOM 0 HB2 LYS A 32 0.134 2.415 7.417 1.00 0.00 H new ATOM 0 HB3 LYS A 32 0.609 4.079 7.699 1.00 0.00 H new ATOM 0 HG2 LYS A 32 -1.079 4.747 5.899 1.00 0.00 H new ATOM 0 HG3 LYS A 32 -1.644 3.089 5.923 1.00 0.00 H new ATOM 0 HD2 LYS A 32 -2.386 3.247 8.183 1.00 0.00 H new ATOM 0 HD3 LYS A 32 -1.445 4.695 8.484 1.00 0.00 H new ATOM 0 HE2 LYS A 32 -2.957 5.695 6.524 1.00 0.00 H new ATOM 0 HE3 LYS A 32 -4.037 4.393 6.981 1.00 0.00 H new ATOM 0 HZ1 LYS A 32 -4.543 6.415 8.188 1.00 0.00 H new ATOM 0 HZ2 LYS A 32 -4.016 5.213 9.266 1.00 0.00 H new ATOM 0 HZ3 LYS A 32 -2.970 6.475 8.824 1.00 0.00 H new ATOM 479 N LYS A 33 3.006 1.677 5.819 1.00 0.00 N ATOM 480 CA LYS A 33 4.288 1.115 6.228 1.00 0.00 C ATOM 481 C LYS A 33 5.307 1.205 5.096 1.00 0.00 C ATOM 482 O LYS A 33 6.514 1.263 5.336 1.00 0.00 O ATOM 483 CB LYS A 33 4.115 -0.344 6.657 1.00 0.00 C ATOM 484 CG LYS A 33 5.420 -1.027 7.031 1.00 0.00 C ATOM 485 CD LYS A 33 6.065 -1.694 5.828 1.00 0.00 C ATOM 486 CE LYS A 33 7.164 -2.657 6.248 1.00 0.00 C ATOM 487 NZ LYS A 33 6.612 -3.950 6.737 1.00 0.00 N ATOM 0 H LYS A 33 2.493 1.109 5.145 1.00 0.00 H new ATOM 0 HA LYS A 33 4.658 1.695 7.074 1.00 0.00 H new ATOM 0 HB2 LYS A 33 3.436 -0.385 7.509 1.00 0.00 H new ATOM 0 HB3 LYS A 33 3.644 -0.899 5.846 1.00 0.00 H new ATOM 0 HG2 LYS A 33 6.107 -0.294 7.454 1.00 0.00 H new ATOM 0 HG3 LYS A 33 5.233 -1.772 7.804 1.00 0.00 H new ATOM 0 HD2 LYS A 33 5.307 -2.232 5.259 1.00 0.00 H new ATOM 0 HD3 LYS A 33 6.480 -0.933 5.167 1.00 0.00 H new ATOM 0 HE2 LYS A 33 7.827 -2.842 5.403 1.00 0.00 H new ATOM 0 HE3 LYS A 33 7.767 -2.200 7.032 1.00 0.00 H new ATOM 0 HZ1 LYS A 33 7.393 -4.579 7.013 1.00 0.00 H new ATOM 0 HZ2 LYS A 33 5.999 -3.777 7.559 1.00 0.00 H new ATOM 0 HZ3 LYS A 33 6.058 -4.399 5.980 1.00 0.00 H new ATOM 501 N HIS A 34 4.814 1.217 3.861 1.00 0.00 N ATOM 502 CA HIS A 34 5.682 1.303 2.692 1.00 0.00 C ATOM 503 C HIS A 34 5.562 2.670 2.025 1.00 0.00 C ATOM 504 O HIS A 34 5.770 2.803 0.820 1.00 0.00 O ATOM 505 CB HIS A 34 5.334 0.201 1.691 1.00 0.00 C ATOM 506 CG HIS A 34 5.832 -1.153 2.093 1.00 0.00 C ATOM 507 ND1 HIS A 34 7.169 -1.443 2.265 1.00 0.00 N ATOM 508 CD2 HIS A 34 5.163 -2.299 2.358 1.00 0.00 C ATOM 509 CE1 HIS A 34 7.301 -2.709 2.618 1.00 0.00 C ATOM 510 NE2 HIS A 34 6.099 -3.251 2.682 1.00 0.00 N ATOM 0 H HIS A 34 3.818 1.168 3.644 1.00 0.00 H new ATOM 0 HA HIS A 34 6.712 1.170 3.024 1.00 0.00 H new ATOM 0 HB2 HIS A 34 4.251 0.160 1.571 1.00 0.00 H new ATOM 0 HB3 HIS A 34 5.753 0.459 0.719 1.00 0.00 H new ATOM 0 HD2 HIS A 34 4.093 -2.439 2.322 1.00 0.00 H new ATOM 0 HE1 HIS A 34 8.234 -3.215 2.820 1.00 0.00 H new ATOM 0 HE2 HIS A 34 5.898 -4.219 2.931 1.00 0.00 H new ATOM 519 N ASN A 35 5.225 3.682 2.818 1.00 0.00 N ATOM 520 CA ASN A 35 5.076 5.038 2.303 1.00 0.00 C ATOM 521 C ASN A 35 4.291 5.041 0.994 1.00 0.00 C ATOM 522 O ASN A 35 4.586 5.815 0.084 1.00 0.00 O ATOM 523 CB ASN A 35 6.449 5.679 2.089 1.00 0.00 C ATOM 524 CG ASN A 35 7.136 6.022 3.396 1.00 0.00 C ATOM 525 OD1 ASN A 35 7.944 5.247 3.908 1.00 0.00 O ATOM 526 ND2 ASN A 35 6.818 7.190 3.943 1.00 0.00 N ATOM 0 H ASN A 35 5.050 3.589 3.819 1.00 0.00 H new ATOM 0 HA ASN A 35 4.522 5.620 3.039 1.00 0.00 H new ATOM 0 HB2 ASN A 35 7.080 4.998 1.518 1.00 0.00 H new ATOM 0 HB3 ASN A 35 6.335 6.584 1.493 1.00 0.00 H new ATOM 0 HD21 ASN A 35 7.249 7.476 4.822 1.00 0.00 H new ATOM 0 HD22 ASN A 35 6.143 7.801 3.484 1.00 0.00 H new ATOM 533 N TYR A 36 3.292 4.170 0.909 1.00 0.00 N ATOM 534 CA TYR A 36 2.466 4.070 -0.289 1.00 0.00 C ATOM 535 C TYR A 36 3.298 3.628 -1.489 1.00 0.00 C ATOM 536 O TYR A 36 3.186 4.192 -2.577 1.00 0.00 O ATOM 537 CB TYR A 36 1.796 5.412 -0.585 1.00 0.00 C ATOM 538 CG TYR A 36 0.828 5.855 0.489 1.00 0.00 C ATOM 539 CD1 TYR A 36 1.269 6.564 1.600 1.00 0.00 C ATOM 540 CD2 TYR A 36 -0.528 5.565 0.393 1.00 0.00 C ATOM 541 CE1 TYR A 36 0.388 6.971 2.584 1.00 0.00 C ATOM 542 CE2 TYR A 36 -1.415 5.968 1.371 1.00 0.00 C ATOM 543 CZ TYR A 36 -0.953 6.671 2.465 1.00 0.00 C ATOM 544 OH TYR A 36 -1.834 7.073 3.442 1.00 0.00 O ATOM 0 H TYR A 36 3.034 3.523 1.655 1.00 0.00 H new ATOM 0 HA TYR A 36 1.696 3.320 -0.108 1.00 0.00 H new ATOM 0 HB2 TYR A 36 2.566 6.174 -0.705 1.00 0.00 H new ATOM 0 HB3 TYR A 36 1.265 5.342 -1.534 1.00 0.00 H new ATOM 0 HD1 TYR A 36 2.318 6.801 1.696 1.00 0.00 H new ATOM 0 HD2 TYR A 36 -0.894 5.015 -0.461 1.00 0.00 H new ATOM 0 HE1 TYR A 36 0.748 7.521 3.441 1.00 0.00 H new ATOM 0 HE2 TYR A 36 -2.465 5.734 1.280 1.00 0.00 H new ATOM 0 HH TYR A 36 -2.740 6.783 3.205 1.00 0.00 H new ATOM 554 N ASN A 37 4.133 2.615 -1.282 1.00 0.00 N ATOM 555 CA ASN A 37 4.985 2.097 -2.346 1.00 0.00 C ATOM 556 C ASN A 37 4.369 0.853 -2.978 1.00 0.00 C ATOM 557 O ASN A 37 4.777 -0.272 -2.686 1.00 0.00 O ATOM 558 CB ASN A 37 6.376 1.769 -1.800 1.00 0.00 C ATOM 559 CG ASN A 37 7.401 1.583 -2.902 1.00 0.00 C ATOM 560 OD1 ASN A 37 7.055 1.516 -4.082 1.00 0.00 O ATOM 561 ND2 ASN A 37 8.670 1.499 -2.522 1.00 0.00 N ATOM 0 H ASN A 37 4.238 2.137 -0.387 1.00 0.00 H new ATOM 0 HA ASN A 37 5.075 2.867 -3.113 1.00 0.00 H new ATOM 0 HB2 ASN A 37 6.701 2.571 -1.137 1.00 0.00 H new ATOM 0 HB3 ASN A 37 6.323 0.861 -1.200 1.00 0.00 H new ATOM 0 HD21 ASN A 37 9.404 1.374 -3.219 1.00 0.00 H new ATOM 0 HD22 ASN A 37 8.911 1.560 -1.533 1.00 0.00 H new ATOM 568 N ILE A 38 3.385 1.063 -3.846 1.00 0.00 N ATOM 569 CA ILE A 38 2.714 -0.041 -4.521 1.00 0.00 C ATOM 570 C ILE A 38 3.682 -1.186 -4.799 1.00 0.00 C ATOM 571 O ILE A 38 3.318 -2.359 -4.705 1.00 0.00 O ATOM 572 CB ILE A 38 2.079 0.413 -5.849 1.00 0.00 C ATOM 573 CG1 ILE A 38 0.901 -0.492 -6.212 1.00 0.00 C ATOM 574 CG2 ILE A 38 3.118 0.411 -6.961 1.00 0.00 C ATOM 575 CD1 ILE A 38 1.299 -1.709 -7.018 1.00 0.00 C ATOM 0 H ILE A 38 3.035 1.987 -4.098 1.00 0.00 H new ATOM 0 HA ILE A 38 1.927 -0.388 -3.851 1.00 0.00 H new ATOM 0 HB ILE A 38 1.707 1.430 -5.728 1.00 0.00 H new ATOM 0 HG12 ILE A 38 0.408 -0.818 -5.296 1.00 0.00 H new ATOM 0 HG13 ILE A 38 0.171 0.086 -6.778 1.00 0.00 H new ATOM 0 HG21 ILE A 38 2.654 0.734 -7.893 1.00 0.00 H new ATOM 0 HG22 ILE A 38 3.928 1.093 -6.703 1.00 0.00 H new ATOM 0 HG23 ILE A 38 3.517 -0.596 -7.084 1.00 0.00 H new ATOM 0 HD11 ILE A 38 0.413 -2.305 -7.239 1.00 0.00 H new ATOM 0 HD12 ILE A 38 1.765 -1.391 -7.951 1.00 0.00 H new ATOM 0 HD13 ILE A 38 2.006 -2.309 -6.445 1.00 0.00 H new ATOM 587 N LEU A 39 4.918 -0.838 -5.140 1.00 0.00 N ATOM 588 CA LEU A 39 5.942 -1.837 -5.430 1.00 0.00 C ATOM 589 C LEU A 39 6.147 -2.767 -4.239 1.00 0.00 C ATOM 590 O LEU A 39 5.767 -3.937 -4.281 1.00 0.00 O ATOM 591 CB LEU A 39 7.261 -1.153 -5.791 1.00 0.00 C ATOM 592 CG LEU A 39 7.295 -0.427 -7.136 1.00 0.00 C ATOM 593 CD1 LEU A 39 8.698 -0.454 -7.723 1.00 0.00 C ATOM 594 CD2 LEU A 39 6.298 -1.049 -8.103 1.00 0.00 C ATOM 0 H LEU A 39 5.236 0.128 -5.223 1.00 0.00 H new ATOM 0 HA LEU A 39 5.605 -2.432 -6.278 1.00 0.00 H new ATOM 0 HB2 LEU A 39 7.501 -0.435 -5.007 1.00 0.00 H new ATOM 0 HB3 LEU A 39 8.050 -1.905 -5.787 1.00 0.00 H new ATOM 0 HG LEU A 39 7.012 0.613 -6.973 1.00 0.00 H new ATOM 0 HD11 LEU A 39 8.702 0.068 -8.680 1.00 0.00 H new ATOM 0 HD12 LEU A 39 9.388 0.039 -7.038 1.00 0.00 H new ATOM 0 HD13 LEU A 39 9.010 -1.488 -7.872 1.00 0.00 H new ATOM 0 HD21 LEU A 39 6.336 -0.520 -9.055 1.00 0.00 H new ATOM 0 HD22 LEU A 39 6.550 -2.098 -8.261 1.00 0.00 H new ATOM 0 HD23 LEU A 39 5.293 -0.976 -7.687 1.00 0.00 H new ATOM 606 N GLN A 40 6.749 -2.238 -3.178 1.00 0.00 N ATOM 607 CA GLN A 40 7.003 -3.022 -1.975 1.00 0.00 C ATOM 608 C GLN A 40 5.752 -3.780 -1.545 1.00 0.00 C ATOM 609 O GLN A 40 5.797 -4.987 -1.304 1.00 0.00 O ATOM 610 CB GLN A 40 7.478 -2.113 -0.840 1.00 0.00 C ATOM 611 CG GLN A 40 8.925 -1.669 -0.981 1.00 0.00 C ATOM 612 CD GLN A 40 9.909 -2.775 -0.656 1.00 0.00 C ATOM 613 OE1 GLN A 40 9.650 -3.950 -0.919 1.00 0.00 O ATOM 614 NE2 GLN A 40 11.047 -2.405 -0.080 1.00 0.00 N ATOM 0 H GLN A 40 7.069 -1.271 -3.127 1.00 0.00 H new ATOM 0 HA GLN A 40 7.785 -3.747 -2.202 1.00 0.00 H new ATOM 0 HB2 GLN A 40 6.838 -1.231 -0.800 1.00 0.00 H new ATOM 0 HB3 GLN A 40 7.358 -2.637 0.108 1.00 0.00 H new ATOM 0 HG2 GLN A 40 9.097 -1.323 -2.000 1.00 0.00 H new ATOM 0 HG3 GLN A 40 9.107 -0.821 -0.321 1.00 0.00 H new ATOM 0 HE21 GLN A 40 11.221 -1.420 0.120 1.00 0.00 H new ATOM 0 HE22 GLN A 40 11.747 -3.106 0.162 1.00 0.00 H new ATOM 623 N VAL A 41 4.635 -3.065 -1.450 1.00 0.00 N ATOM 624 CA VAL A 41 3.371 -3.671 -1.050 1.00 0.00 C ATOM 625 C VAL A 41 3.111 -4.961 -1.820 1.00 0.00 C ATOM 626 O VAL A 41 2.488 -5.889 -1.305 1.00 0.00 O ATOM 627 CB VAL A 41 2.191 -2.706 -1.273 1.00 0.00 C ATOM 628 CG1 VAL A 41 0.897 -3.316 -0.754 1.00 0.00 C ATOM 629 CG2 VAL A 41 2.464 -1.368 -0.604 1.00 0.00 C ATOM 0 H VAL A 41 4.580 -2.065 -1.645 1.00 0.00 H new ATOM 0 HA VAL A 41 3.451 -3.897 0.013 1.00 0.00 H new ATOM 0 HB VAL A 41 2.081 -2.536 -2.344 1.00 0.00 H new ATOM 0 HG11 VAL A 41 0.075 -2.620 -0.920 1.00 0.00 H new ATOM 0 HG12 VAL A 41 0.696 -4.248 -1.283 1.00 0.00 H new ATOM 0 HG13 VAL A 41 0.992 -3.517 0.313 1.00 0.00 H new ATOM 0 HG21 VAL A 41 1.620 -0.699 -0.772 1.00 0.00 H new ATOM 0 HG22 VAL A 41 2.601 -1.518 0.467 1.00 0.00 H new ATOM 0 HG23 VAL A 41 3.367 -0.927 -1.027 1.00 0.00 H new ATOM 639 N VAL A 42 3.594 -5.012 -3.057 1.00 0.00 N ATOM 640 CA VAL A 42 3.416 -6.189 -3.899 1.00 0.00 C ATOM 641 C VAL A 42 4.438 -7.268 -3.560 1.00 0.00 C ATOM 642 O VAL A 42 4.080 -8.372 -3.150 1.00 0.00 O ATOM 643 CB VAL A 42 3.538 -5.834 -5.393 1.00 0.00 C ATOM 644 CG1 VAL A 42 3.417 -7.084 -6.251 1.00 0.00 C ATOM 645 CG2 VAL A 42 2.486 -4.806 -5.784 1.00 0.00 C ATOM 0 H VAL A 42 4.112 -4.252 -3.498 1.00 0.00 H new ATOM 0 HA VAL A 42 2.413 -6.568 -3.703 1.00 0.00 H new ATOM 0 HB VAL A 42 4.522 -5.398 -5.565 1.00 0.00 H new ATOM 0 HG11 VAL A 42 3.506 -6.813 -7.303 1.00 0.00 H new ATOM 0 HG12 VAL A 42 4.210 -7.784 -5.988 1.00 0.00 H new ATOM 0 HG13 VAL A 42 2.448 -7.552 -6.077 1.00 0.00 H new ATOM 0 HG21 VAL A 42 2.587 -4.567 -6.843 1.00 0.00 H new ATOM 0 HG22 VAL A 42 1.492 -5.213 -5.597 1.00 0.00 H new ATOM 0 HG23 VAL A 42 2.624 -3.901 -5.193 1.00 0.00 H new ATOM 655 N THR A 43 5.715 -6.941 -3.732 1.00 0.00 N ATOM 656 CA THR A 43 6.791 -7.881 -3.445 1.00 0.00 C ATOM 657 C THR A 43 6.540 -8.620 -2.135 1.00 0.00 C ATOM 658 O THR A 43 6.848 -9.805 -2.012 1.00 0.00 O ATOM 659 CB THR A 43 8.154 -7.168 -3.366 1.00 0.00 C ATOM 660 OG1 THR A 43 8.389 -6.425 -4.567 1.00 0.00 O ATOM 661 CG2 THR A 43 9.278 -8.172 -3.157 1.00 0.00 C ATOM 0 H THR A 43 6.029 -6.031 -4.069 1.00 0.00 H new ATOM 0 HA THR A 43 6.812 -8.598 -4.266 1.00 0.00 H new ATOM 0 HB THR A 43 8.134 -6.486 -2.516 1.00 0.00 H new ATOM 0 HG1 THR A 43 9.257 -5.973 -4.508 1.00 0.00 H new ATOM 0 HG21 THR A 43 10.231 -7.646 -3.104 1.00 0.00 H new ATOM 0 HG22 THR A 43 9.112 -8.716 -2.227 1.00 0.00 H new ATOM 0 HG23 THR A 43 9.297 -8.875 -3.990 1.00 0.00 H new ATOM 669 N GLU A 44 5.978 -7.912 -1.160 1.00 0.00 N ATOM 670 CA GLU A 44 5.686 -8.503 0.141 1.00 0.00 C ATOM 671 C GLU A 44 4.507 -9.467 0.048 1.00 0.00 C ATOM 672 O GLU A 44 4.582 -10.604 0.515 1.00 0.00 O ATOM 673 CB GLU A 44 5.385 -7.408 1.167 1.00 0.00 C ATOM 674 CG GLU A 44 5.200 -7.933 2.580 1.00 0.00 C ATOM 675 CD GLU A 44 5.600 -6.920 3.636 1.00 0.00 C ATOM 676 OE1 GLU A 44 6.587 -6.188 3.411 1.00 0.00 O ATOM 677 OE2 GLU A 44 4.926 -6.859 4.685 1.00 0.00 O ATOM 0 H GLU A 44 5.716 -6.930 -1.246 1.00 0.00 H new ATOM 0 HA GLU A 44 6.565 -9.061 0.464 1.00 0.00 H new ATOM 0 HB2 GLU A 44 6.199 -6.683 1.161 1.00 0.00 H new ATOM 0 HB3 GLU A 44 4.483 -6.877 0.865 1.00 0.00 H new ATOM 0 HG2 GLU A 44 4.156 -8.212 2.726 1.00 0.00 H new ATOM 0 HG3 GLU A 44 5.793 -8.839 2.708 1.00 0.00 H new ATOM 684 N LEU A 45 3.418 -9.004 -0.556 1.00 0.00 N ATOM 685 CA LEU A 45 2.221 -9.824 -0.710 1.00 0.00 C ATOM 686 C LEU A 45 2.574 -11.204 -1.254 1.00 0.00 C ATOM 687 O LEU A 45 2.318 -12.222 -0.609 1.00 0.00 O ATOM 688 CB LEU A 45 1.223 -9.135 -1.642 1.00 0.00 C ATOM 689 CG LEU A 45 0.393 -8.009 -1.024 1.00 0.00 C ATOM 690 CD1 LEU A 45 -0.219 -7.139 -2.110 1.00 0.00 C ATOM 691 CD2 LEU A 45 -0.691 -8.581 -0.121 1.00 0.00 C ATOM 0 H LEU A 45 3.339 -8.065 -0.947 1.00 0.00 H new ATOM 0 HA LEU A 45 1.765 -9.947 0.272 1.00 0.00 H new ATOM 0 HB2 LEU A 45 1.771 -8.730 -2.493 1.00 0.00 H new ATOM 0 HB3 LEU A 45 0.541 -9.890 -2.032 1.00 0.00 H new ATOM 0 HG LEU A 45 1.052 -7.387 -0.418 1.00 0.00 H new ATOM 0 HD11 LEU A 45 -0.806 -6.343 -1.651 1.00 0.00 H new ATOM 0 HD12 LEU A 45 0.574 -6.701 -2.716 1.00 0.00 H new ATOM 0 HD13 LEU A 45 -0.865 -7.748 -2.743 1.00 0.00 H new ATOM 0 HD21 LEU A 45 -1.272 -7.766 0.311 1.00 0.00 H new ATOM 0 HD22 LEU A 45 -1.348 -9.226 -0.705 1.00 0.00 H new ATOM 0 HD23 LEU A 45 -0.230 -9.161 0.678 1.00 0.00 H new ATOM 703 N LEU A 46 3.163 -11.233 -2.444 1.00 0.00 N ATOM 704 CA LEU A 46 3.553 -12.489 -3.075 1.00 0.00 C ATOM 705 C LEU A 46 4.272 -13.396 -2.083 1.00 0.00 C ATOM 706 O LEU A 46 4.012 -14.598 -2.026 1.00 0.00 O ATOM 707 CB LEU A 46 4.454 -12.218 -4.281 1.00 0.00 C ATOM 708 CG LEU A 46 3.824 -11.423 -5.426 1.00 0.00 C ATOM 709 CD1 LEU A 46 4.899 -10.757 -6.269 1.00 0.00 C ATOM 710 CD2 LEU A 46 2.953 -12.327 -6.286 1.00 0.00 C ATOM 0 H LEU A 46 3.381 -10.401 -2.992 1.00 0.00 H new ATOM 0 HA LEU A 46 2.648 -12.995 -3.411 1.00 0.00 H new ATOM 0 HB2 LEU A 46 5.337 -11.681 -3.936 1.00 0.00 H new ATOM 0 HB3 LEU A 46 4.797 -13.175 -4.675 1.00 0.00 H new ATOM 0 HG LEU A 46 3.193 -10.644 -4.998 1.00 0.00 H new ATOM 0 HD11 LEU A 46 4.431 -10.196 -7.078 1.00 0.00 H new ATOM 0 HD12 LEU A 46 5.481 -10.078 -5.646 1.00 0.00 H new ATOM 0 HD13 LEU A 46 5.557 -11.519 -6.688 1.00 0.00 H new ATOM 0 HD21 LEU A 46 2.513 -11.745 -7.096 1.00 0.00 H new ATOM 0 HD22 LEU A 46 3.562 -13.128 -6.705 1.00 0.00 H new ATOM 0 HD23 LEU A 46 2.159 -12.756 -5.675 1.00 0.00 H new ATOM 722 N GLN A 47 5.176 -12.813 -1.302 1.00 0.00 N ATOM 723 CA GLN A 47 5.931 -13.569 -0.310 1.00 0.00 C ATOM 724 C GLN A 47 5.009 -14.118 0.774 1.00 0.00 C ATOM 725 O GLN A 47 5.005 -15.318 1.052 1.00 0.00 O ATOM 726 CB GLN A 47 7.011 -12.689 0.321 1.00 0.00 C ATOM 727 CG GLN A 47 8.218 -12.471 -0.576 1.00 0.00 C ATOM 728 CD GLN A 47 9.387 -11.846 0.160 1.00 0.00 C ATOM 729 OE1 GLN A 47 10.048 -12.501 0.968 1.00 0.00 O ATOM 730 NE2 GLN A 47 9.649 -10.574 -0.115 1.00 0.00 N ATOM 0 H GLN A 47 5.403 -11.819 -1.337 1.00 0.00 H new ATOM 0 HA GLN A 47 6.407 -14.409 -0.817 1.00 0.00 H new ATOM 0 HB2 GLN A 47 6.578 -11.722 0.574 1.00 0.00 H new ATOM 0 HB3 GLN A 47 7.340 -13.145 1.255 1.00 0.00 H new ATOM 0 HG2 GLN A 47 8.529 -13.426 -0.999 1.00 0.00 H new ATOM 0 HG3 GLN A 47 7.934 -11.830 -1.411 1.00 0.00 H new ATOM 0 HE21 GLN A 47 9.075 -10.070 -0.791 1.00 0.00 H new ATOM 0 HE22 GLN A 47 10.424 -10.101 0.350 1.00 0.00 H new