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 Set 1.1: A 13 MET CE :methyl -113:sc= -8.99! (180deg=-2.18!) USER MOD Set 1.2: A 27 ASN : amide:sc= -11.4! C(o=-20!,f=-39!) USER MOD Single : A 9 THR OG1 : rot 27:sc= 0.0963 USER MOD Single : A 15 HIS : no HD1:sc= -0.194 K(o=-0.19,f=-1.5) USER MOD Single : A 19 MET CE :methyl -169:sc= -12.7! (180deg=-13!) USER MOD Single : A 22 CYS SG : rot 53:sc= -0.143 USER MOD Single : A 25 GLN : amide:sc= -3.49 X(o=-3.5,f=-3.9!) 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= -5.72! C(o=-5.7!,f=-5.6!) 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= 0 X(o=0,f=-0.13) USER MOD Single : A 40 GLN : amide:sc= -1.19 K(o=-1.2,f=-8!) USER MOD Single : A 43 THR OG1 : rot 75:sc= 1.16 USER MOD Single : A 47 GLN : amide:sc= -0.0213 X(o=-0.021,f=-0.29) USER MOD ----------------------------------------------------------------- ATOM 83 N THR A 9 -4.878 6.823 -1.549 1.00 0.00 N ATOM 84 CA THR A 9 -4.781 5.576 -0.801 1.00 0.00 C ATOM 85 C THR A 9 -5.536 4.453 -1.503 1.00 0.00 C ATOM 86 O THR A 9 -4.988 3.378 -1.742 1.00 0.00 O ATOM 87 CB THR A 9 -5.331 5.734 0.629 1.00 0.00 C ATOM 88 OG1 THR A 9 -4.660 6.808 1.296 1.00 0.00 O ATOM 89 CG2 THR A 9 -5.155 4.448 1.422 1.00 0.00 C ATOM 0 HA THR A 9 -3.723 5.321 -0.749 1.00 0.00 H new ATOM 0 HB THR A 9 -6.396 5.958 0.562 1.00 0.00 H new ATOM 0 HG1 THR A 9 -4.339 7.455 0.633 1.00 0.00 H new ATOM 0 HG21 THR A 9 -5.551 4.584 2.428 1.00 0.00 H new ATOM 0 HG22 THR A 9 -5.692 3.639 0.927 1.00 0.00 H new ATOM 0 HG23 THR A 9 -4.096 4.198 1.479 1.00 0.00 H new ATOM 97 N ALA A 10 -6.798 4.711 -1.831 1.00 0.00 N ATOM 98 CA ALA A 10 -7.628 3.723 -2.509 1.00 0.00 C ATOM 99 C ALA A 10 -7.053 3.367 -3.875 1.00 0.00 C ATOM 100 O ALA A 10 -7.041 2.201 -4.270 1.00 0.00 O ATOM 101 CB ALA A 10 -9.053 4.238 -2.651 1.00 0.00 C ATOM 0 H ALA A 10 -7.268 5.596 -1.638 1.00 0.00 H new ATOM 0 HA ALA A 10 -7.640 2.818 -1.902 1.00 0.00 H new ATOM 0 HB1 ALA A 10 -9.661 3.490 -3.159 1.00 0.00 H new ATOM 0 HB2 ALA A 10 -9.469 4.434 -1.663 1.00 0.00 H new ATOM 0 HB3 ALA A 10 -9.050 5.160 -3.233 1.00 0.00 H new ATOM 107 N ALA A 11 -6.578 4.379 -4.594 1.00 0.00 N ATOM 108 CA ALA A 11 -6.001 4.172 -5.916 1.00 0.00 C ATOM 109 C ALA A 11 -5.111 2.933 -5.939 1.00 0.00 C ATOM 110 O ALA A 11 -5.358 1.994 -6.697 1.00 0.00 O ATOM 111 CB ALA A 11 -5.210 5.399 -6.345 1.00 0.00 C ATOM 0 H ALA A 11 -6.582 5.350 -4.283 1.00 0.00 H new ATOM 0 HA ALA A 11 -6.818 4.015 -6.621 1.00 0.00 H new ATOM 0 HB1 ALA A 11 -4.785 5.230 -7.334 1.00 0.00 H new ATOM 0 HB2 ALA A 11 -5.871 6.265 -6.377 1.00 0.00 H new ATOM 0 HB3 ALA A 11 -4.407 5.582 -5.631 1.00 0.00 H new ATOM 117 N LEU A 12 -4.077 2.938 -5.106 1.00 0.00 N ATOM 118 CA LEU A 12 -3.150 1.814 -5.031 1.00 0.00 C ATOM 119 C LEU A 12 -3.884 0.525 -4.680 1.00 0.00 C ATOM 120 O LEU A 12 -3.757 -0.483 -5.375 1.00 0.00 O ATOM 121 CB LEU A 12 -2.061 2.094 -3.993 1.00 0.00 C ATOM 122 CG LEU A 12 -0.805 2.797 -4.510 1.00 0.00 C ATOM 123 CD1 LEU A 12 -0.959 4.306 -4.410 1.00 0.00 C ATOM 124 CD2 LEU A 12 0.421 2.332 -3.739 1.00 0.00 C ATOM 0 H LEU A 12 -3.859 3.707 -4.473 1.00 0.00 H new ATOM 0 HA LEU A 12 -2.687 1.691 -6.010 1.00 0.00 H new ATOM 0 HB2 LEU A 12 -2.493 2.703 -3.198 1.00 0.00 H new ATOM 0 HB3 LEU A 12 -1.764 1.147 -3.543 1.00 0.00 H new ATOM 0 HG LEU A 12 -0.671 2.535 -5.559 1.00 0.00 H new ATOM 0 HD11 LEU A 12 -0.056 4.789 -4.782 1.00 0.00 H new ATOM 0 HD12 LEU A 12 -1.814 4.625 -5.007 1.00 0.00 H new ATOM 0 HD13 LEU A 12 -1.118 4.587 -3.369 1.00 0.00 H new ATOM 0 HD21 LEU A 12 1.306 2.842 -4.120 1.00 0.00 H new ATOM 0 HD22 LEU A 12 0.295 2.564 -2.681 1.00 0.00 H new ATOM 0 HD23 LEU A 12 0.542 1.256 -3.862 1.00 0.00 H new ATOM 136 N MET A 13 -4.655 0.565 -3.598 1.00 0.00 N ATOM 137 CA MET A 13 -5.413 -0.600 -3.156 1.00 0.00 C ATOM 138 C MET A 13 -5.943 -1.388 -4.350 1.00 0.00 C ATOM 139 O MET A 13 -5.908 -2.618 -4.358 1.00 0.00 O ATOM 140 CB MET A 13 -6.575 -0.169 -2.259 1.00 0.00 C ATOM 141 CG MET A 13 -6.130 0.478 -0.958 1.00 0.00 C ATOM 142 SD MET A 13 -7.298 0.206 0.389 1.00 0.00 S ATOM 143 CE MET A 13 -6.205 -0.418 1.664 1.00 0.00 C ATOM 0 H MET A 13 -4.771 1.391 -3.011 1.00 0.00 H new ATOM 0 HA MET A 13 -4.743 -1.244 -2.586 1.00 0.00 H new ATOM 0 HB2 MET A 13 -7.206 0.531 -2.807 1.00 0.00 H new ATOM 0 HB3 MET A 13 -7.190 -1.040 -2.031 1.00 0.00 H new ATOM 0 HG2 MET A 13 -5.155 0.081 -0.674 1.00 0.00 H new ATOM 0 HG3 MET A 13 -6.005 1.549 -1.114 1.00 0.00 H new ATOM 0 HE1 MET A 13 -6.442 -1.462 1.867 1.00 0.00 H new ATOM 0 HE2 MET A 13 -5.171 -0.339 1.327 1.00 0.00 H new ATOM 0 HE3 MET A 13 -6.336 0.168 2.574 1.00 0.00 H new ATOM 153 N ALA A 14 -6.433 -0.672 -5.356 1.00 0.00 N ATOM 154 CA ALA A 14 -6.968 -1.304 -6.556 1.00 0.00 C ATOM 155 C ALA A 14 -5.914 -2.173 -7.235 1.00 0.00 C ATOM 156 O ALA A 14 -6.121 -3.369 -7.443 1.00 0.00 O ATOM 157 CB ALA A 14 -7.488 -0.250 -7.521 1.00 0.00 C ATOM 0 H ALA A 14 -6.471 0.347 -5.364 1.00 0.00 H new ATOM 0 HA ALA A 14 -7.796 -1.948 -6.259 1.00 0.00 H new ATOM 0 HB1 ALA A 14 -7.884 -0.737 -8.412 1.00 0.00 H new ATOM 0 HB2 ALA A 14 -8.279 0.325 -7.040 1.00 0.00 H new ATOM 0 HB3 ALA A 14 -6.674 0.418 -7.804 1.00 0.00 H new ATOM 163 N HIS A 15 -4.784 -1.564 -7.579 1.00 0.00 N ATOM 164 CA HIS A 15 -3.697 -2.282 -8.235 1.00 0.00 C ATOM 165 C HIS A 15 -3.520 -3.671 -7.629 1.00 0.00 C ATOM 166 O HIS A 15 -3.128 -4.614 -8.317 1.00 0.00 O ATOM 167 CB HIS A 15 -2.393 -1.493 -8.119 1.00 0.00 C ATOM 168 CG HIS A 15 -2.270 -0.388 -9.123 1.00 0.00 C ATOM 169 ND1 HIS A 15 -2.836 -0.447 -10.380 1.00 0.00 N ATOM 170 CD2 HIS A 15 -1.644 0.810 -9.050 1.00 0.00 C ATOM 171 CE1 HIS A 15 -2.561 0.666 -11.036 1.00 0.00 C ATOM 172 NE2 HIS A 15 -1.839 1.446 -10.251 1.00 0.00 N ATOM 0 H HIS A 15 -4.597 -0.575 -7.414 1.00 0.00 H new ATOM 0 HA HIS A 15 -3.953 -2.394 -9.289 1.00 0.00 H new ATOM 0 HB2 HIS A 15 -2.321 -1.071 -7.116 1.00 0.00 H new ATOM 0 HB3 HIS A 15 -1.552 -2.177 -8.239 1.00 0.00 H new ATOM 0 HD2 HIS A 15 -1.093 1.194 -8.204 1.00 0.00 H new ATOM 0 HE1 HIS A 15 -2.873 0.899 -12.043 1.00 0.00 H new ATOM 0 HE2 HIS A 15 -1.484 2.370 -10.497 1.00 0.00 H new ATOM 181 N LEU A 16 -3.811 -3.789 -6.338 1.00 0.00 N ATOM 182 CA LEU A 16 -3.684 -5.063 -5.639 1.00 0.00 C ATOM 183 C LEU A 16 -4.849 -5.988 -5.975 1.00 0.00 C ATOM 184 O LEU A 16 -4.652 -7.158 -6.305 1.00 0.00 O ATOM 185 CB LEU A 16 -3.619 -4.834 -4.128 1.00 0.00 C ATOM 186 CG LEU A 16 -2.327 -4.211 -3.598 1.00 0.00 C ATOM 187 CD1 LEU A 16 -1.137 -5.106 -3.908 1.00 0.00 C ATOM 188 CD2 LEU A 16 -2.123 -2.824 -4.190 1.00 0.00 C ATOM 0 H LEU A 16 -4.136 -3.018 -5.754 1.00 0.00 H new ATOM 0 HA LEU A 16 -2.760 -5.539 -5.968 1.00 0.00 H new ATOM 0 HB2 LEU A 16 -4.452 -4.192 -3.842 1.00 0.00 H new ATOM 0 HB3 LEU A 16 -3.768 -5.791 -3.629 1.00 0.00 H new ATOM 0 HG LEU A 16 -2.409 -4.114 -2.515 1.00 0.00 H new ATOM 0 HD11 LEU A 16 -0.226 -4.647 -3.523 1.00 0.00 H new ATOM 0 HD12 LEU A 16 -1.280 -6.078 -3.436 1.00 0.00 H new ATOM 0 HD13 LEU A 16 -1.050 -5.236 -4.987 1.00 0.00 H new ATOM 0 HD21 LEU A 16 -1.199 -2.395 -3.802 1.00 0.00 H new ATOM 0 HD22 LEU A 16 -2.061 -2.897 -5.276 1.00 0.00 H new ATOM 0 HD23 LEU A 16 -2.962 -2.185 -3.917 1.00 0.00 H new ATOM 200 N PHE A 17 -6.064 -5.455 -5.892 1.00 0.00 N ATOM 201 CA PHE A 17 -7.262 -6.232 -6.189 1.00 0.00 C ATOM 202 C PHE A 17 -7.233 -6.749 -7.624 1.00 0.00 C ATOM 203 O PHE A 17 -7.820 -7.786 -7.932 1.00 0.00 O ATOM 204 CB PHE A 17 -8.515 -5.382 -5.965 1.00 0.00 C ATOM 205 CG PHE A 17 -8.981 -5.366 -4.538 1.00 0.00 C ATOM 206 CD1 PHE A 17 -8.187 -4.822 -3.542 1.00 0.00 C ATOM 207 CD2 PHE A 17 -10.215 -5.895 -4.192 1.00 0.00 C ATOM 208 CE1 PHE A 17 -8.614 -4.806 -2.227 1.00 0.00 C ATOM 209 CE2 PHE A 17 -10.647 -5.882 -2.880 1.00 0.00 C ATOM 210 CZ PHE A 17 -9.846 -5.336 -1.896 1.00 0.00 C ATOM 0 H PHE A 17 -6.245 -4.488 -5.622 1.00 0.00 H new ATOM 0 HA PHE A 17 -7.287 -7.088 -5.514 1.00 0.00 H new ATOM 0 HB2 PHE A 17 -8.313 -4.360 -6.284 1.00 0.00 H new ATOM 0 HB3 PHE A 17 -9.319 -5.760 -6.597 1.00 0.00 H new ATOM 0 HD1 PHE A 17 -7.223 -4.406 -3.795 1.00 0.00 H new ATOM 0 HD2 PHE A 17 -10.846 -6.322 -4.957 1.00 0.00 H new ATOM 0 HE1 PHE A 17 -7.985 -4.380 -1.460 1.00 0.00 H new ATOM 0 HE2 PHE A 17 -11.610 -6.298 -2.624 1.00 0.00 H new ATOM 0 HZ PHE A 17 -10.182 -5.323 -0.870 1.00 0.00 H new ATOM 220 N GLU A 18 -6.547 -6.018 -8.496 1.00 0.00 N ATOM 221 CA GLU A 18 -6.444 -6.401 -9.899 1.00 0.00 C ATOM 222 C GLU A 18 -5.277 -7.361 -10.116 1.00 0.00 C ATOM 223 O GLU A 18 -5.361 -8.283 -10.927 1.00 0.00 O ATOM 224 CB GLU A 18 -6.268 -5.162 -10.779 1.00 0.00 C ATOM 225 CG GLU A 18 -5.041 -4.336 -10.430 1.00 0.00 C ATOM 226 CD GLU A 18 -4.898 -3.106 -11.305 1.00 0.00 C ATOM 227 OE1 GLU A 18 -4.283 -3.217 -12.386 1.00 0.00 O ATOM 228 OE2 GLU A 18 -5.399 -2.034 -10.909 1.00 0.00 O ATOM 0 H GLU A 18 -6.054 -5.158 -8.256 1.00 0.00 H new ATOM 0 HA GLU A 18 -7.368 -6.908 -10.179 1.00 0.00 H new ATOM 0 HB2 GLU A 18 -6.201 -5.474 -11.821 1.00 0.00 H new ATOM 0 HB3 GLU A 18 -7.155 -4.535 -10.690 1.00 0.00 H new ATOM 0 HG2 GLU A 18 -5.099 -4.030 -9.386 1.00 0.00 H new ATOM 0 HG3 GLU A 18 -4.150 -4.955 -10.532 1.00 0.00 H new ATOM 235 N MET A 19 -4.190 -7.136 -9.386 1.00 0.00 N ATOM 236 CA MET A 19 -3.006 -7.980 -9.497 1.00 0.00 C ATOM 237 C MET A 19 -3.285 -9.381 -8.962 1.00 0.00 C ATOM 238 O MET A 19 -3.013 -10.377 -9.630 1.00 0.00 O ATOM 239 CB MET A 19 -1.834 -7.355 -8.738 1.00 0.00 C ATOM 240 CG MET A 19 -0.986 -6.424 -9.589 1.00 0.00 C ATOM 241 SD MET A 19 0.437 -5.769 -8.696 1.00 0.00 S ATOM 242 CE MET A 19 -0.376 -4.775 -7.446 1.00 0.00 C ATOM 0 H MET A 19 -4.104 -6.376 -8.711 1.00 0.00 H new ATOM 0 HA MET A 19 -2.745 -8.059 -10.552 1.00 0.00 H new ATOM 0 HB2 MET A 19 -2.220 -6.801 -7.882 1.00 0.00 H new ATOM 0 HB3 MET A 19 -1.202 -8.150 -8.344 1.00 0.00 H new ATOM 0 HG2 MET A 19 -0.640 -6.960 -10.473 1.00 0.00 H new ATOM 0 HG3 MET A 19 -1.602 -5.596 -9.940 1.00 0.00 H new ATOM 0 HE1 MET A 19 0.362 -4.153 -6.939 1.00 0.00 H new ATOM 0 HE2 MET A 19 -1.125 -4.139 -7.917 1.00 0.00 H new ATOM 0 HE3 MET A 19 -0.860 -5.428 -6.720 1.00 0.00 H new ATOM 252 N GLY A 20 -3.829 -9.449 -7.751 1.00 0.00 N ATOM 253 CA GLY A 20 -4.136 -10.732 -7.146 1.00 0.00 C ATOM 254 C GLY A 20 -4.205 -10.659 -5.634 1.00 0.00 C ATOM 255 O GLY A 20 -3.814 -11.598 -4.940 1.00 0.00 O ATOM 0 H GLY A 20 -4.063 -8.638 -7.178 1.00 0.00 H new ATOM 0 HA2 GLY A 20 -5.089 -11.094 -7.533 1.00 0.00 H new ATOM 0 HA3 GLY A 20 -3.377 -11.458 -7.437 1.00 0.00 H new ATOM 259 N PHE A 21 -4.703 -9.539 -5.119 1.00 0.00 N ATOM 260 CA PHE A 21 -4.820 -9.345 -3.679 1.00 0.00 C ATOM 261 C PHE A 21 -5.979 -8.410 -3.348 1.00 0.00 C ATOM 262 O PHE A 21 -5.922 -7.211 -3.626 1.00 0.00 O ATOM 263 CB PHE A 21 -3.516 -8.780 -3.111 1.00 0.00 C ATOM 264 CG PHE A 21 -2.291 -9.508 -3.586 1.00 0.00 C ATOM 265 CD1 PHE A 21 -2.012 -10.789 -3.138 1.00 0.00 C ATOM 266 CD2 PHE A 21 -1.417 -8.910 -4.480 1.00 0.00 C ATOM 267 CE1 PHE A 21 -0.886 -11.461 -3.573 1.00 0.00 C ATOM 268 CE2 PHE A 21 -0.290 -9.578 -4.919 1.00 0.00 C ATOM 269 CZ PHE A 21 -0.023 -10.854 -4.464 1.00 0.00 C ATOM 0 H PHE A 21 -5.032 -8.752 -5.678 1.00 0.00 H new ATOM 0 HA PHE A 21 -5.017 -10.315 -3.222 1.00 0.00 H new ATOM 0 HB2 PHE A 21 -3.434 -7.729 -3.387 1.00 0.00 H new ATOM 0 HB3 PHE A 21 -3.555 -8.822 -2.022 1.00 0.00 H new ATOM 0 HD1 PHE A 21 -2.683 -11.268 -2.440 1.00 0.00 H new ATOM 0 HD2 PHE A 21 -1.619 -7.911 -4.837 1.00 0.00 H new ATOM 0 HE1 PHE A 21 -0.681 -12.460 -3.217 1.00 0.00 H new ATOM 0 HE2 PHE A 21 0.382 -9.102 -5.618 1.00 0.00 H new ATOM 0 HZ PHE A 21 0.859 -11.376 -4.804 1.00 0.00 H new ATOM 279 N CYS A 22 -7.029 -8.966 -2.755 1.00 0.00 N ATOM 280 CA CYS A 22 -8.203 -8.182 -2.387 1.00 0.00 C ATOM 281 C CYS A 22 -8.312 -8.043 -0.872 1.00 0.00 C ATOM 282 O CYS A 22 -9.385 -8.226 -0.297 1.00 0.00 O ATOM 283 CB CYS A 22 -9.471 -8.833 -2.943 1.00 0.00 C ATOM 284 SG CYS A 22 -9.801 -10.485 -2.288 1.00 0.00 S ATOM 0 H CYS A 22 -7.092 -9.956 -2.519 1.00 0.00 H new ATOM 0 HA CYS A 22 -8.094 -7.187 -2.818 1.00 0.00 H new ATOM 0 HB2 CYS A 22 -10.323 -8.190 -2.723 1.00 0.00 H new ATOM 0 HB3 CYS A 22 -9.389 -8.894 -4.028 1.00 0.00 H new ATOM 0 HG CYS A 22 -9.785 -10.448 -0.989 1.00 0.00 H new ATOM 290 N ASP A 23 -7.193 -7.720 -0.232 1.00 0.00 N ATOM 291 CA ASP A 23 -7.162 -7.557 1.217 1.00 0.00 C ATOM 292 C ASP A 23 -6.770 -6.132 1.595 1.00 0.00 C ATOM 293 O ASP A 23 -5.605 -5.851 1.874 1.00 0.00 O ATOM 294 CB ASP A 23 -6.182 -8.551 1.843 1.00 0.00 C ATOM 295 CG ASP A 23 -6.721 -9.968 1.851 1.00 0.00 C ATOM 296 OD1 ASP A 23 -7.251 -10.406 0.809 1.00 0.00 O ATOM 297 OD2 ASP A 23 -6.614 -10.638 2.900 1.00 0.00 O ATOM 0 H ASP A 23 -6.296 -7.566 -0.693 1.00 0.00 H new ATOM 0 HA ASP A 23 -8.163 -7.754 1.601 1.00 0.00 H new ATOM 0 HB2 ASP A 23 -5.242 -8.526 1.292 1.00 0.00 H new ATOM 0 HB3 ASP A 23 -5.961 -8.244 2.865 1.00 0.00 H new ATOM 302 N ARG A 24 -7.752 -5.236 1.601 1.00 0.00 N ATOM 303 CA ARG A 24 -7.510 -3.839 1.942 1.00 0.00 C ATOM 304 C ARG A 24 -7.109 -3.699 3.408 1.00 0.00 C ATOM 305 O ARG A 24 -6.516 -2.697 3.805 1.00 0.00 O ATOM 306 CB ARG A 24 -8.757 -2.999 1.660 1.00 0.00 C ATOM 307 CG ARG A 24 -9.756 -2.990 2.805 1.00 0.00 C ATOM 308 CD ARG A 24 -10.339 -4.374 3.047 1.00 0.00 C ATOM 309 NE ARG A 24 -11.702 -4.311 3.566 1.00 0.00 N ATOM 310 CZ ARG A 24 -12.487 -5.375 3.701 1.00 0.00 C ATOM 311 NH1 ARG A 24 -12.045 -6.577 3.357 1.00 0.00 N ATOM 312 NH2 ARG A 24 -13.716 -5.237 4.181 1.00 0.00 N ATOM 0 H ARG A 24 -8.722 -5.453 1.374 1.00 0.00 H new ATOM 0 HA ARG A 24 -6.689 -3.477 1.323 1.00 0.00 H new ATOM 0 HB2 ARG A 24 -8.454 -1.974 1.445 1.00 0.00 H new ATOM 0 HB3 ARG A 24 -9.247 -3.381 0.764 1.00 0.00 H new ATOM 0 HG2 ARG A 24 -9.267 -2.636 3.713 1.00 0.00 H new ATOM 0 HG3 ARG A 24 -10.560 -2.289 2.582 1.00 0.00 H new ATOM 0 HD2 ARG A 24 -10.332 -4.938 2.114 1.00 0.00 H new ATOM 0 HD3 ARG A 24 -9.708 -4.915 3.752 1.00 0.00 H new ATOM 0 HE ARG A 24 -12.072 -3.401 3.840 1.00 0.00 H new ATOM 0 HH11 ARG A 24 -11.101 -6.687 2.988 1.00 0.00 H new ATOM 0 HH12 ARG A 24 -12.650 -7.392 3.462 1.00 0.00 H new ATOM 0 HH21 ARG A 24 -14.059 -4.314 4.447 1.00 0.00 H new ATOM 0 HH22 ARG A 24 -14.318 -6.054 4.284 1.00 0.00 H new ATOM 326 N GLN A 25 -7.439 -4.710 4.205 1.00 0.00 N ATOM 327 CA GLN A 25 -7.115 -4.699 5.626 1.00 0.00 C ATOM 328 C GLN A 25 -5.642 -5.026 5.852 1.00 0.00 C ATOM 329 O GLN A 25 -5.116 -4.846 6.951 1.00 0.00 O ATOM 330 CB GLN A 25 -7.993 -5.699 6.380 1.00 0.00 C ATOM 331 CG GLN A 25 -7.594 -7.149 6.154 1.00 0.00 C ATOM 332 CD GLN A 25 -8.314 -7.776 4.977 1.00 0.00 C ATOM 333 OE1 GLN A 25 -9.377 -7.310 4.565 1.00 0.00 O ATOM 334 NE2 GLN A 25 -7.738 -8.839 4.429 1.00 0.00 N ATOM 0 H GLN A 25 -7.930 -5.547 3.891 1.00 0.00 H new ATOM 0 HA GLN A 25 -7.309 -3.697 6.008 1.00 0.00 H new ATOM 0 HB2 GLN A 25 -7.946 -5.480 7.447 1.00 0.00 H new ATOM 0 HB3 GLN A 25 -9.030 -5.564 6.072 1.00 0.00 H new ATOM 0 HG2 GLN A 25 -6.518 -7.204 5.988 1.00 0.00 H new ATOM 0 HG3 GLN A 25 -7.808 -7.725 7.054 1.00 0.00 H new ATOM 0 HE21 GLN A 25 -6.857 -9.191 4.803 1.00 0.00 H new ATOM 0 HE22 GLN A 25 -8.177 -9.304 3.634 1.00 0.00 H new ATOM 343 N LEU A 26 -4.982 -5.508 4.805 1.00 0.00 N ATOM 344 CA LEU A 26 -3.569 -5.861 4.888 1.00 0.00 C ATOM 345 C LEU A 26 -2.707 -4.835 4.158 1.00 0.00 C ATOM 346 O LEU A 26 -1.804 -4.240 4.744 1.00 0.00 O ATOM 347 CB LEU A 26 -3.335 -7.253 4.297 1.00 0.00 C ATOM 348 CG LEU A 26 -1.904 -7.785 4.379 1.00 0.00 C ATOM 349 CD1 LEU A 26 -1.489 -7.982 5.829 1.00 0.00 C ATOM 350 CD2 LEU A 26 -1.774 -9.087 3.603 1.00 0.00 C ATOM 0 H LEU A 26 -5.402 -5.663 3.889 1.00 0.00 H new ATOM 0 HA LEU A 26 -3.283 -5.866 5.940 1.00 0.00 H new ATOM 0 HB2 LEU A 26 -3.993 -7.957 4.806 1.00 0.00 H new ATOM 0 HB3 LEU A 26 -3.636 -7.236 3.249 1.00 0.00 H new ATOM 0 HG LEU A 26 -1.237 -7.049 3.929 1.00 0.00 H new ATOM 0 HD11 LEU A 26 -0.468 -8.361 5.867 1.00 0.00 H new ATOM 0 HD12 LEU A 26 -1.542 -7.029 6.355 1.00 0.00 H new ATOM 0 HD13 LEU A 26 -2.159 -8.697 6.305 1.00 0.00 H new ATOM 0 HD21 LEU A 26 -0.749 -9.451 3.672 1.00 0.00 H new ATOM 0 HD22 LEU A 26 -2.452 -9.830 4.023 1.00 0.00 H new ATOM 0 HD23 LEU A 26 -2.028 -8.914 2.557 1.00 0.00 H new ATOM 362 N ASN A 27 -2.995 -4.633 2.877 1.00 0.00 N ATOM 363 CA ASN A 27 -2.247 -3.677 2.067 1.00 0.00 C ATOM 364 C ASN A 27 -2.036 -2.370 2.825 1.00 0.00 C ATOM 365 O ASN A 27 -0.996 -1.724 2.694 1.00 0.00 O ATOM 366 CB ASN A 27 -2.982 -3.405 0.753 1.00 0.00 C ATOM 367 CG ASN A 27 -4.384 -2.871 0.975 1.00 0.00 C ATOM 368 OD1 ASN A 27 -4.816 -2.683 2.112 1.00 0.00 O ATOM 369 ND2 ASN A 27 -5.103 -2.625 -0.115 1.00 0.00 N ATOM 0 H ASN A 27 -3.740 -5.118 2.377 1.00 0.00 H new ATOM 0 HA ASN A 27 -1.271 -4.110 1.847 1.00 0.00 H new ATOM 0 HB2 ASN A 27 -2.412 -2.687 0.163 1.00 0.00 H new ATOM 0 HB3 ASN A 27 -3.035 -4.326 0.172 1.00 0.00 H new ATOM 0 HD21 ASN A 27 -6.054 -2.265 -0.029 1.00 0.00 H new ATOM 0 HD22 ASN A 27 -4.704 -2.796 -1.038 1.00 0.00 H new ATOM 376 N LEU A 28 -3.030 -1.985 3.618 1.00 0.00 N ATOM 377 CA LEU A 28 -2.954 -0.755 4.398 1.00 0.00 C ATOM 378 C LEU A 28 -1.588 -0.614 5.060 1.00 0.00 C ATOM 379 O LEU A 28 -0.845 0.327 4.779 1.00 0.00 O ATOM 380 CB LEU A 28 -4.054 -0.734 5.462 1.00 0.00 C ATOM 381 CG LEU A 28 -5.383 -0.106 5.040 1.00 0.00 C ATOM 382 CD1 LEU A 28 -6.438 -0.319 6.115 1.00 0.00 C ATOM 383 CD2 LEU A 28 -5.204 1.378 4.752 1.00 0.00 C ATOM 0 H LEU A 28 -3.898 -2.507 3.738 1.00 0.00 H new ATOM 0 HA LEU A 28 -3.097 0.086 3.720 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -4.244 -1.759 5.780 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -3.680 -0.195 6.332 1.00 0.00 H new ATOM 0 HG LEU A 28 -5.721 -0.595 4.126 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -7.377 0.134 5.798 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -6.586 -1.387 6.273 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -6.108 0.143 7.045 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -6.160 1.809 4.453 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -4.844 1.882 5.649 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -4.480 1.508 3.947 1.00 0.00 H new ATOM 395 N ARG A 29 -1.262 -1.556 5.939 1.00 0.00 N ATOM 396 CA ARG A 29 0.016 -1.537 6.641 1.00 0.00 C ATOM 397 C ARG A 29 1.175 -1.403 5.657 1.00 0.00 C ATOM 398 O ARG A 29 2.187 -0.768 5.955 1.00 0.00 O ATOM 399 CB ARG A 29 0.184 -2.809 7.473 1.00 0.00 C ATOM 400 CG ARG A 29 -0.640 -2.815 8.750 1.00 0.00 C ATOM 401 CD ARG A 29 -0.992 -4.231 9.180 1.00 0.00 C ATOM 402 NE ARG A 29 0.143 -4.913 9.796 1.00 0.00 N ATOM 403 CZ ARG A 29 0.022 -5.974 10.586 1.00 0.00 C ATOM 404 NH1 ARG A 29 -1.177 -6.471 10.856 1.00 0.00 N ATOM 405 NH2 ARG A 29 1.102 -6.540 11.109 1.00 0.00 N ATOM 0 H ARG A 29 -1.865 -2.342 6.182 1.00 0.00 H new ATOM 0 HA ARG A 29 0.024 -0.673 7.305 1.00 0.00 H new ATOM 0 HB2 ARG A 29 -0.096 -3.670 6.866 1.00 0.00 H new ATOM 0 HB3 ARG A 29 1.237 -2.929 7.729 1.00 0.00 H new ATOM 0 HG2 ARG A 29 -0.083 -2.320 9.546 1.00 0.00 H new ATOM 0 HG3 ARG A 29 -1.555 -2.242 8.597 1.00 0.00 H new ATOM 0 HD2 ARG A 29 -1.823 -4.200 9.885 1.00 0.00 H new ATOM 0 HD3 ARG A 29 -1.330 -4.800 8.314 1.00 0.00 H new ATOM 0 HE ARG A 29 1.080 -4.555 9.609 1.00 0.00 H new ATOM 0 HH11 ARG A 29 -2.010 -6.039 10.457 1.00 0.00 H new ATOM 0 HH12 ARG A 29 -1.266 -7.286 11.463 1.00 0.00 H new ATOM 0 HH21 ARG A 29 2.026 -6.160 10.905 1.00 0.00 H new ATOM 0 HH22 ARG A 29 1.008 -7.355 11.716 1.00 0.00 H new ATOM 419 N LEU A 30 1.020 -2.007 4.484 1.00 0.00 N ATOM 420 CA LEU A 30 2.053 -1.957 3.455 1.00 0.00 C ATOM 421 C LEU A 30 2.098 -0.582 2.795 1.00 0.00 C ATOM 422 O LEU A 30 3.159 -0.114 2.381 1.00 0.00 O ATOM 423 CB LEU A 30 1.802 -3.034 2.399 1.00 0.00 C ATOM 424 CG LEU A 30 1.894 -4.482 2.882 1.00 0.00 C ATOM 425 CD1 LEU A 30 1.334 -5.431 1.834 1.00 0.00 C ATOM 426 CD2 LEU A 30 3.335 -4.842 3.215 1.00 0.00 C ATOM 0 H LEU A 30 0.189 -2.537 4.222 1.00 0.00 H new ATOM 0 HA LEU A 30 3.015 -2.143 3.932 1.00 0.00 H new ATOM 0 HB2 LEU A 30 0.810 -2.876 1.976 1.00 0.00 H new ATOM 0 HB3 LEU A 30 2.519 -2.896 1.590 1.00 0.00 H new ATOM 0 HG LEU A 30 1.297 -4.582 3.788 1.00 0.00 H new ATOM 0 HD11 LEU A 30 1.408 -6.457 2.195 1.00 0.00 H new ATOM 0 HD12 LEU A 30 0.289 -5.188 1.644 1.00 0.00 H new ATOM 0 HD13 LEU A 30 1.904 -5.330 0.910 1.00 0.00 H new ATOM 0 HD21 LEU A 30 3.382 -5.876 3.557 1.00 0.00 H new ATOM 0 HD22 LEU A 30 3.954 -4.726 2.325 1.00 0.00 H new ATOM 0 HD23 LEU A 30 3.702 -4.183 4.001 1.00 0.00 H new ATOM 438 N LEU A 31 0.939 0.061 2.701 1.00 0.00 N ATOM 439 CA LEU A 31 0.845 1.384 2.093 1.00 0.00 C ATOM 440 C LEU A 31 1.379 2.456 3.038 1.00 0.00 C ATOM 441 O LEU A 31 2.134 3.339 2.630 1.00 0.00 O ATOM 442 CB LEU A 31 -0.605 1.694 1.720 1.00 0.00 C ATOM 443 CG LEU A 31 -1.251 0.754 0.700 1.00 0.00 C ATOM 444 CD1 LEU A 31 -2.725 1.086 0.528 1.00 0.00 C ATOM 445 CD2 LEU A 31 -0.524 0.835 -0.634 1.00 0.00 C ATOM 0 H LEU A 31 0.052 -0.312 3.038 1.00 0.00 H new ATOM 0 HA LEU A 31 1.454 1.385 1.189 1.00 0.00 H new ATOM 0 HB2 LEU A 31 -1.205 1.678 2.630 1.00 0.00 H new ATOM 0 HB3 LEU A 31 -0.649 2.710 1.327 1.00 0.00 H new ATOM 0 HG LEU A 31 -1.171 -0.267 1.073 1.00 0.00 H new ATOM 0 HD11 LEU A 31 -3.168 0.408 -0.201 1.00 0.00 H new ATOM 0 HD12 LEU A 31 -3.237 0.976 1.484 1.00 0.00 H new ATOM 0 HD13 LEU A 31 -2.828 2.113 0.177 1.00 0.00 H new ATOM 0 HD21 LEU A 31 -0.997 0.160 -1.348 1.00 0.00 H new ATOM 0 HD22 LEU A 31 -0.572 1.856 -1.013 1.00 0.00 H new ATOM 0 HD23 LEU A 31 0.519 0.547 -0.498 1.00 0.00 H new ATOM 457 N LYS A 32 0.984 2.372 4.304 1.00 0.00 N ATOM 458 CA LYS A 32 1.424 3.332 5.309 1.00 0.00 C ATOM 459 C LYS A 32 2.828 2.998 5.803 1.00 0.00 C ATOM 460 O LYS A 32 3.415 3.742 6.588 1.00 0.00 O ATOM 461 CB LYS A 32 0.448 3.351 6.488 1.00 0.00 C ATOM 462 CG LYS A 32 -0.974 3.708 6.094 1.00 0.00 C ATOM 463 CD LYS A 32 -1.988 3.075 7.032 1.00 0.00 C ATOM 464 CE LYS A 32 -2.305 3.986 8.208 1.00 0.00 C ATOM 465 NZ LYS A 32 -1.392 3.742 9.359 1.00 0.00 N ATOM 0 H LYS A 32 0.359 1.648 4.658 1.00 0.00 H new ATOM 0 HA LYS A 32 1.446 4.319 4.847 1.00 0.00 H new ATOM 0 HB2 LYS A 32 0.449 2.371 6.965 1.00 0.00 H new ATOM 0 HB3 LYS A 32 0.801 4.067 7.230 1.00 0.00 H new ATOM 0 HG2 LYS A 32 -1.094 4.791 6.104 1.00 0.00 H new ATOM 0 HG3 LYS A 32 -1.164 3.376 5.073 1.00 0.00 H new ATOM 0 HD2 LYS A 32 -2.904 2.855 6.484 1.00 0.00 H new ATOM 0 HD3 LYS A 32 -1.601 2.125 7.400 1.00 0.00 H new ATOM 0 HE2 LYS A 32 -2.224 5.027 7.894 1.00 0.00 H new ATOM 0 HE3 LYS A 32 -3.337 3.828 8.523 1.00 0.00 H new ATOM 0 HZ1 LYS A 32 -1.640 4.382 10.140 1.00 0.00 H new ATOM 0 HZ2 LYS A 32 -1.488 2.756 9.675 1.00 0.00 H new ATOM 0 HZ3 LYS A 32 -0.410 3.918 9.066 1.00 0.00 H new ATOM 479 N LYS A 33 3.362 1.874 5.336 1.00 0.00 N ATOM 480 CA LYS A 33 4.698 1.441 5.728 1.00 0.00 C ATOM 481 C LYS A 33 5.690 1.638 4.586 1.00 0.00 C ATOM 482 O LYS A 33 6.782 2.172 4.783 1.00 0.00 O ATOM 483 CB LYS A 33 4.677 -0.029 6.151 1.00 0.00 C ATOM 484 CG LYS A 33 6.042 -0.569 6.543 1.00 0.00 C ATOM 485 CD LYS A 33 6.811 -1.072 5.333 1.00 0.00 C ATOM 486 CE LYS A 33 8.019 -1.899 5.746 1.00 0.00 C ATOM 487 NZ LYS A 33 9.224 -1.050 5.963 1.00 0.00 N ATOM 0 H LYS A 33 2.890 1.246 4.685 1.00 0.00 H new ATOM 0 HA LYS A 33 5.017 2.051 6.573 1.00 0.00 H new ATOM 0 HB2 LYS A 33 3.994 -0.147 6.992 1.00 0.00 H new ATOM 0 HB3 LYS A 33 4.280 -0.628 5.332 1.00 0.00 H new ATOM 0 HG2 LYS A 33 6.615 0.214 7.040 1.00 0.00 H new ATOM 0 HG3 LYS A 33 5.921 -1.380 7.261 1.00 0.00 H new ATOM 0 HD2 LYS A 33 6.153 -1.674 4.707 1.00 0.00 H new ATOM 0 HD3 LYS A 33 7.137 -0.225 4.730 1.00 0.00 H new ATOM 0 HE2 LYS A 33 7.790 -2.445 6.661 1.00 0.00 H new ATOM 0 HE3 LYS A 33 8.231 -2.641 4.977 1.00 0.00 H new ATOM 0 HZ1 LYS A 33 10.026 -1.650 6.243 1.00 0.00 H new ATOM 0 HZ2 LYS A 33 9.458 -0.548 5.083 1.00 0.00 H new ATOM 0 HZ3 LYS A 33 9.030 -0.358 6.715 1.00 0.00 H new ATOM 501 N HIS A 34 5.303 1.205 3.390 1.00 0.00 N ATOM 502 CA HIS A 34 6.158 1.336 2.216 1.00 0.00 C ATOM 503 C HIS A 34 5.897 2.657 1.498 1.00 0.00 C ATOM 504 O HIS A 34 6.089 2.765 0.288 1.00 0.00 O ATOM 505 CB HIS A 34 5.927 0.167 1.257 1.00 0.00 C ATOM 506 CG HIS A 34 6.307 -1.163 1.832 1.00 0.00 C ATOM 507 ND1 HIS A 34 7.591 -1.470 2.231 1.00 0.00 N ATOM 508 CD2 HIS A 34 5.565 -2.268 2.075 1.00 0.00 C ATOM 509 CE1 HIS A 34 7.621 -2.707 2.693 1.00 0.00 C ATOM 510 NE2 HIS A 34 6.404 -3.214 2.610 1.00 0.00 N ATOM 0 H HIS A 34 4.403 0.761 3.209 1.00 0.00 H new ATOM 0 HA HIS A 34 7.195 1.323 2.550 1.00 0.00 H new ATOM 0 HB2 HIS A 34 4.875 0.144 0.972 1.00 0.00 H new ATOM 0 HB3 HIS A 34 6.500 0.337 0.345 1.00 0.00 H new ATOM 0 HD2 HIS A 34 4.508 -2.384 1.884 1.00 0.00 H new ATOM 0 HE1 HIS A 34 8.493 -3.218 3.074 1.00 0.00 H new ATOM 0 HE2 HIS A 34 6.132 -4.154 2.896 1.00 0.00 H new ATOM 519 N ASN A 35 5.457 3.658 2.253 1.00 0.00 N ATOM 520 CA ASN A 35 5.168 4.971 1.689 1.00 0.00 C ATOM 521 C ASN A 35 4.305 4.847 0.436 1.00 0.00 C ATOM 522 O ASN A 35 4.422 5.648 -0.492 1.00 0.00 O ATOM 523 CB ASN A 35 6.469 5.703 1.354 1.00 0.00 C ATOM 524 CG ASN A 35 7.460 5.675 2.502 1.00 0.00 C ATOM 525 OD1 ASN A 35 8.307 4.785 2.584 1.00 0.00 O ATOM 526 ND2 ASN A 35 7.357 6.651 3.397 1.00 0.00 N ATOM 0 H ASN A 35 5.293 3.585 3.257 1.00 0.00 H new ATOM 0 HA ASN A 35 4.617 5.545 2.434 1.00 0.00 H new ATOM 0 HB2 ASN A 35 6.923 5.247 0.474 1.00 0.00 H new ATOM 0 HB3 ASN A 35 6.244 6.738 1.097 1.00 0.00 H new ATOM 0 HD21 ASN A 35 7.995 6.683 4.192 1.00 0.00 H new ATOM 0 HD22 ASN A 35 6.640 7.368 3.289 1.00 0.00 H new ATOM 533 N TYR A 36 3.440 3.840 0.418 1.00 0.00 N ATOM 534 CA TYR A 36 2.558 3.610 -0.720 1.00 0.00 C ATOM 535 C TYR A 36 3.358 3.208 -1.956 1.00 0.00 C ATOM 536 O TYR A 36 3.151 3.744 -3.044 1.00 0.00 O ATOM 537 CB TYR A 36 1.736 4.864 -1.017 1.00 0.00 C ATOM 538 CG TYR A 36 0.969 5.383 0.179 1.00 0.00 C ATOM 539 CD1 TYR A 36 1.594 6.163 1.144 1.00 0.00 C ATOM 540 CD2 TYR A 36 -0.379 5.092 0.344 1.00 0.00 C ATOM 541 CE1 TYR A 36 0.898 6.639 2.239 1.00 0.00 C ATOM 542 CE2 TYR A 36 -1.084 5.564 1.435 1.00 0.00 C ATOM 543 CZ TYR A 36 -0.441 6.337 2.379 1.00 0.00 C ATOM 544 OH TYR A 36 -1.138 6.808 3.468 1.00 0.00 O ATOM 0 H TYR A 36 3.330 3.169 1.179 1.00 0.00 H new ATOM 0 HA TYR A 36 1.883 2.794 -0.465 1.00 0.00 H new ATOM 0 HB2 TYR A 36 2.402 5.647 -1.379 1.00 0.00 H new ATOM 0 HB3 TYR A 36 1.034 4.646 -1.822 1.00 0.00 H new ATOM 0 HD1 TYR A 36 2.642 6.401 1.037 1.00 0.00 H new ATOM 0 HD2 TYR A 36 -0.885 4.486 -0.393 1.00 0.00 H new ATOM 0 HE1 TYR A 36 1.399 7.244 2.980 1.00 0.00 H new ATOM 0 HE2 TYR A 36 -2.132 5.329 1.548 1.00 0.00 H new ATOM 0 HH TYR A 36 -2.069 6.507 3.416 1.00 0.00 H new ATOM 554 N ASN A 37 4.272 2.260 -1.778 1.00 0.00 N ATOM 555 CA ASN A 37 5.104 1.785 -2.878 1.00 0.00 C ATOM 556 C ASN A 37 4.567 0.471 -3.438 1.00 0.00 C ATOM 557 O ASN A 37 5.004 -0.609 -3.041 1.00 0.00 O ATOM 558 CB ASN A 37 6.549 1.600 -2.409 1.00 0.00 C ATOM 559 CG ASN A 37 7.380 2.855 -2.589 1.00 0.00 C ATOM 560 OD1 ASN A 37 6.907 3.966 -2.350 1.00 0.00 O ATOM 561 ND2 ASN A 37 8.627 2.683 -3.013 1.00 0.00 N ATOM 0 H ASN A 37 4.455 1.806 -0.883 1.00 0.00 H new ATOM 0 HA ASN A 37 5.079 2.534 -3.669 1.00 0.00 H new ATOM 0 HB2 ASN A 37 6.553 1.313 -1.358 1.00 0.00 H new ATOM 0 HB3 ASN A 37 7.007 0.782 -2.965 1.00 0.00 H new ATOM 0 HD21 ASN A 37 9.234 3.491 -3.153 1.00 0.00 H new ATOM 0 HD22 ASN A 37 8.977 1.743 -3.199 1.00 0.00 H new ATOM 568 N ILE A 38 3.618 0.573 -4.363 1.00 0.00 N ATOM 569 CA ILE A 38 3.023 -0.607 -4.979 1.00 0.00 C ATOM 570 C ILE A 38 4.048 -1.727 -5.123 1.00 0.00 C ATOM 571 O ILE A 38 3.723 -2.905 -4.961 1.00 0.00 O ATOM 572 CB ILE A 38 2.436 -0.282 -6.365 1.00 0.00 C ATOM 573 CG1 ILE A 38 1.631 -1.472 -6.893 1.00 0.00 C ATOM 574 CG2 ILE A 38 3.546 0.087 -7.338 1.00 0.00 C ATOM 575 CD1 ILE A 38 0.365 -1.740 -6.109 1.00 0.00 C ATOM 0 H ILE A 38 3.245 1.460 -4.702 1.00 0.00 H new ATOM 0 HA ILE A 38 2.219 -0.936 -4.321 1.00 0.00 H new ATOM 0 HB ILE A 38 1.766 0.572 -6.268 1.00 0.00 H new ATOM 0 HG12 ILE A 38 1.371 -1.291 -7.936 1.00 0.00 H new ATOM 0 HG13 ILE A 38 2.258 -2.363 -6.871 1.00 0.00 H new ATOM 0 HG21 ILE A 38 3.115 0.314 -8.313 1.00 0.00 H new ATOM 0 HG22 ILE A 38 4.081 0.961 -6.966 1.00 0.00 H new ATOM 0 HG23 ILE A 38 4.239 -0.749 -7.433 1.00 0.00 H new ATOM 0 HD11 ILE A 38 -0.155 -2.596 -6.539 1.00 0.00 H new ATOM 0 HD12 ILE A 38 0.618 -1.953 -5.070 1.00 0.00 H new ATOM 0 HD13 ILE A 38 -0.282 -0.864 -6.152 1.00 0.00 H new ATOM 587 N LEU A 39 5.286 -1.354 -5.427 1.00 0.00 N ATOM 588 CA LEU A 39 6.360 -2.328 -5.591 1.00 0.00 C ATOM 589 C LEU A 39 6.674 -3.020 -4.268 1.00 0.00 C ATOM 590 O LEU A 39 6.540 -4.237 -4.147 1.00 0.00 O ATOM 591 CB LEU A 39 7.616 -1.644 -6.133 1.00 0.00 C ATOM 592 CG LEU A 39 7.586 -1.260 -7.612 1.00 0.00 C ATOM 593 CD1 LEU A 39 7.035 0.146 -7.788 1.00 0.00 C ATOM 594 CD2 LEU A 39 8.977 -1.370 -8.220 1.00 0.00 C ATOM 0 H LEU A 39 5.571 -0.384 -5.565 1.00 0.00 H new ATOM 0 HA LEU A 39 6.028 -3.082 -6.304 1.00 0.00 H new ATOM 0 HB2 LEU A 39 7.795 -0.742 -5.548 1.00 0.00 H new ATOM 0 HB3 LEU A 39 8.466 -2.306 -5.967 1.00 0.00 H new ATOM 0 HG LEU A 39 6.927 -1.954 -8.134 1.00 0.00 H new ATOM 0 HD11 LEU A 39 7.021 0.401 -8.848 1.00 0.00 H new ATOM 0 HD12 LEU A 39 6.021 0.192 -7.391 1.00 0.00 H new ATOM 0 HD13 LEU A 39 7.667 0.854 -7.252 1.00 0.00 H new ATOM 0 HD21 LEU A 39 8.937 -1.093 -9.273 1.00 0.00 H new ATOM 0 HD22 LEU A 39 9.658 -0.700 -7.694 1.00 0.00 H new ATOM 0 HD23 LEU A 39 9.334 -2.396 -8.128 1.00 0.00 H new ATOM 606 N GLN A 40 7.090 -2.235 -3.280 1.00 0.00 N ATOM 607 CA GLN A 40 7.422 -2.773 -1.966 1.00 0.00 C ATOM 608 C GLN A 40 6.239 -3.533 -1.374 1.00 0.00 C ATOM 609 O GLN A 40 6.397 -4.630 -0.838 1.00 0.00 O ATOM 610 CB GLN A 40 7.843 -1.646 -1.021 1.00 0.00 C ATOM 611 CG GLN A 40 9.269 -1.168 -1.243 1.00 0.00 C ATOM 612 CD GLN A 40 9.540 0.178 -0.600 1.00 0.00 C ATOM 613 OE1 GLN A 40 8.621 0.850 -0.129 1.00 0.00 O ATOM 614 NE2 GLN A 40 10.805 0.579 -0.576 1.00 0.00 N ATOM 0 H GLN A 40 7.205 -1.225 -3.364 1.00 0.00 H new ATOM 0 HA GLN A 40 8.254 -3.467 -2.086 1.00 0.00 H new ATOM 0 HB2 GLN A 40 7.162 -0.804 -1.147 1.00 0.00 H new ATOM 0 HB3 GLN A 40 7.739 -1.988 0.009 1.00 0.00 H new ATOM 0 HG2 GLN A 40 9.962 -1.906 -0.839 1.00 0.00 H new ATOM 0 HG3 GLN A 40 9.463 -1.101 -2.313 1.00 0.00 H new ATOM 0 HE21 GLN A 40 11.534 -0.010 -0.978 1.00 0.00 H new ATOM 0 HE22 GLN A 40 11.048 1.476 -0.156 1.00 0.00 H new ATOM 623 N VAL A 41 5.052 -2.942 -1.475 1.00 0.00 N ATOM 624 CA VAL A 41 3.842 -3.563 -0.951 1.00 0.00 C ATOM 625 C VAL A 41 3.640 -4.955 -1.538 1.00 0.00 C ATOM 626 O VAL A 41 3.676 -5.955 -0.820 1.00 0.00 O ATOM 627 CB VAL A 41 2.597 -2.707 -1.249 1.00 0.00 C ATOM 628 CG1 VAL A 41 1.338 -3.406 -0.760 1.00 0.00 C ATOM 629 CG2 VAL A 41 2.733 -1.330 -0.615 1.00 0.00 C ATOM 0 H VAL A 41 4.903 -2.034 -1.915 1.00 0.00 H new ATOM 0 HA VAL A 41 3.970 -3.642 0.129 1.00 0.00 H new ATOM 0 HB VAL A 41 2.516 -2.579 -2.328 1.00 0.00 H new ATOM 0 HG11 VAL A 41 0.469 -2.786 -0.979 1.00 0.00 H new ATOM 0 HG12 VAL A 41 1.235 -4.366 -1.265 1.00 0.00 H new ATOM 0 HG13 VAL A 41 1.406 -3.568 0.316 1.00 0.00 H new ATOM 0 HG21 VAL A 41 1.844 -0.738 -0.836 1.00 0.00 H new ATOM 0 HG22 VAL A 41 2.840 -1.435 0.465 1.00 0.00 H new ATOM 0 HG23 VAL A 41 3.612 -0.829 -1.019 1.00 0.00 H new ATOM 639 N VAL A 42 3.428 -5.014 -2.849 1.00 0.00 N ATOM 640 CA VAL A 42 3.222 -6.284 -3.534 1.00 0.00 C ATOM 641 C VAL A 42 4.277 -7.306 -3.127 1.00 0.00 C ATOM 642 O VAL A 42 3.954 -8.380 -2.618 1.00 0.00 O ATOM 643 CB VAL A 42 3.257 -6.108 -5.064 1.00 0.00 C ATOM 644 CG1 VAL A 42 3.261 -7.462 -5.757 1.00 0.00 C ATOM 645 CG2 VAL A 42 2.079 -5.266 -5.530 1.00 0.00 C ATOM 0 H VAL A 42 3.394 -4.196 -3.458 1.00 0.00 H new ATOM 0 HA VAL A 42 2.237 -6.646 -3.239 1.00 0.00 H new ATOM 0 HB VAL A 42 4.176 -5.586 -5.331 1.00 0.00 H new ATOM 0 HG11 VAL A 42 3.286 -7.318 -6.837 1.00 0.00 H new ATOM 0 HG12 VAL A 42 4.140 -8.027 -5.446 1.00 0.00 H new ATOM 0 HG13 VAL A 42 2.360 -8.013 -5.485 1.00 0.00 H new ATOM 0 HG21 VAL A 42 2.119 -5.152 -6.613 1.00 0.00 H new ATOM 0 HG22 VAL A 42 1.147 -5.758 -5.252 1.00 0.00 H new ATOM 0 HG23 VAL A 42 2.125 -4.284 -5.060 1.00 0.00 H new ATOM 655 N THR A 43 5.542 -6.965 -3.353 1.00 0.00 N ATOM 656 CA THR A 43 6.646 -7.852 -3.011 1.00 0.00 C ATOM 657 C THR A 43 6.338 -8.652 -1.750 1.00 0.00 C ATOM 658 O THR A 43 6.686 -9.828 -1.650 1.00 0.00 O ATOM 659 CB THR A 43 7.954 -7.066 -2.799 1.00 0.00 C ATOM 660 OG1 THR A 43 8.309 -6.375 -4.002 1.00 0.00 O ATOM 661 CG2 THR A 43 9.085 -7.998 -2.391 1.00 0.00 C ATOM 0 H THR A 43 5.827 -6.080 -3.772 1.00 0.00 H new ATOM 0 HA THR A 43 6.773 -8.536 -3.850 1.00 0.00 H new ATOM 0 HB THR A 43 7.793 -6.344 -1.999 1.00 0.00 H new ATOM 0 HG1 THR A 43 7.730 -5.592 -4.113 1.00 0.00 H new ATOM 0 HG21 THR A 43 9.998 -7.421 -2.247 1.00 0.00 H new ATOM 0 HG22 THR A 43 8.824 -8.502 -1.460 1.00 0.00 H new ATOM 0 HG23 THR A 43 9.245 -8.740 -3.173 1.00 0.00 H new ATOM 669 N GLU A 44 5.683 -8.006 -0.790 1.00 0.00 N ATOM 670 CA GLU A 44 5.328 -8.659 0.465 1.00 0.00 C ATOM 671 C GLU A 44 4.214 -9.679 0.251 1.00 0.00 C ATOM 672 O GLU A 44 4.354 -10.851 0.602 1.00 0.00 O ATOM 673 CB GLU A 44 4.893 -7.620 1.500 1.00 0.00 C ATOM 674 CG GLU A 44 5.003 -8.108 2.935 1.00 0.00 C ATOM 675 CD GLU A 44 6.438 -8.182 3.417 1.00 0.00 C ATOM 676 OE1 GLU A 44 7.070 -9.244 3.238 1.00 0.00 O ATOM 677 OE2 GLU A 44 6.930 -7.178 3.975 1.00 0.00 O ATOM 0 H GLU A 44 5.388 -7.032 -0.857 1.00 0.00 H new ATOM 0 HA GLU A 44 6.209 -9.183 0.835 1.00 0.00 H new ATOM 0 HB2 GLU A 44 5.503 -6.724 1.382 1.00 0.00 H new ATOM 0 HB3 GLU A 44 3.861 -7.331 1.301 1.00 0.00 H new ATOM 0 HG2 GLU A 44 4.439 -7.440 3.586 1.00 0.00 H new ATOM 0 HG3 GLU A 44 4.545 -9.094 3.016 1.00 0.00 H new ATOM 684 N LEU A 45 3.107 -9.225 -0.326 1.00 0.00 N ATOM 685 CA LEU A 45 1.967 -10.096 -0.587 1.00 0.00 C ATOM 686 C LEU A 45 2.429 -11.469 -1.066 1.00 0.00 C ATOM 687 O LEU A 45 1.876 -12.495 -0.670 1.00 0.00 O ATOM 688 CB LEU A 45 1.043 -9.464 -1.629 1.00 0.00 C ATOM 689 CG LEU A 45 0.099 -8.375 -1.117 1.00 0.00 C ATOM 690 CD1 LEU A 45 -0.748 -8.901 0.032 1.00 0.00 C ATOM 691 CD2 LEU A 45 0.886 -7.147 -0.684 1.00 0.00 C ATOM 0 H LEU A 45 2.975 -8.258 -0.622 1.00 0.00 H new ATOM 0 HA LEU A 45 1.418 -10.223 0.346 1.00 0.00 H new ATOM 0 HB2 LEU A 45 1.659 -9.039 -2.422 1.00 0.00 H new ATOM 0 HB3 LEU A 45 0.443 -10.254 -2.080 1.00 0.00 H new ATOM 0 HG LEU A 45 -0.567 -8.086 -1.930 1.00 0.00 H new ATOM 0 HD11 LEU A 45 -1.414 -8.113 0.384 1.00 0.00 H new ATOM 0 HD12 LEU A 45 -1.340 -9.750 -0.311 1.00 0.00 H new ATOM 0 HD13 LEU A 45 -0.098 -9.218 0.848 1.00 0.00 H new ATOM 0 HD21 LEU A 45 0.198 -6.383 -0.323 1.00 0.00 H new ATOM 0 HD22 LEU A 45 1.577 -7.420 0.114 1.00 0.00 H new ATOM 0 HD23 LEU A 45 1.448 -6.757 -1.533 1.00 0.00 H new ATOM 703 N LEU A 46 3.447 -11.479 -1.920 1.00 0.00 N ATOM 704 CA LEU A 46 3.986 -12.726 -2.452 1.00 0.00 C ATOM 705 C LEU A 46 4.735 -13.500 -1.372 1.00 0.00 C ATOM 706 O LEU A 46 4.699 -14.730 -1.341 1.00 0.00 O ATOM 707 CB LEU A 46 4.919 -12.439 -3.630 1.00 0.00 C ATOM 708 CG LEU A 46 4.242 -12.034 -4.939 1.00 0.00 C ATOM 709 CD1 LEU A 46 3.885 -10.556 -4.920 1.00 0.00 C ATOM 710 CD2 LEU A 46 5.142 -12.351 -6.125 1.00 0.00 C ATOM 0 H LEU A 46 3.915 -10.638 -2.259 1.00 0.00 H new ATOM 0 HA LEU A 46 3.151 -13.336 -2.797 1.00 0.00 H new ATOM 0 HB2 LEU A 46 5.606 -11.644 -3.338 1.00 0.00 H new ATOM 0 HB3 LEU A 46 5.521 -13.328 -3.816 1.00 0.00 H new ATOM 0 HG LEU A 46 3.321 -12.608 -5.042 1.00 0.00 H new ATOM 0 HD11 LEU A 46 3.404 -10.286 -5.860 1.00 0.00 H new ATOM 0 HD12 LEU A 46 3.203 -10.357 -4.093 1.00 0.00 H new ATOM 0 HD13 LEU A 46 4.792 -9.964 -4.793 1.00 0.00 H new ATOM 0 HD21 LEU A 46 4.644 -12.056 -7.049 1.00 0.00 H new ATOM 0 HD22 LEU A 46 6.079 -11.803 -6.027 1.00 0.00 H new ATOM 0 HD23 LEU A 46 5.348 -13.421 -6.150 1.00 0.00 H new ATOM 722 N GLN A 47 5.410 -12.772 -0.489 1.00 0.00 N ATOM 723 CA GLN A 47 6.165 -13.392 0.594 1.00 0.00 C ATOM 724 C GLN A 47 5.270 -14.298 1.432 1.00 0.00 C ATOM 725 O GLN A 47 5.625 -15.442 1.722 1.00 0.00 O ATOM 726 CB GLN A 47 6.799 -12.319 1.481 1.00 0.00 C ATOM 727 CG GLN A 47 7.896 -11.527 0.788 1.00 0.00 C ATOM 728 CD GLN A 47 9.175 -12.324 0.621 1.00 0.00 C ATOM 729 OE1 GLN A 47 9.661 -12.946 1.567 1.00 0.00 O ATOM 730 NE2 GLN A 47 9.728 -12.311 -0.586 1.00 0.00 N ATOM 0 H GLN A 47 5.450 -11.753 -0.502 1.00 0.00 H new ATOM 0 HA GLN A 47 6.954 -14.000 0.152 1.00 0.00 H new ATOM 0 HB2 GLN A 47 6.023 -11.631 1.817 1.00 0.00 H new ATOM 0 HB3 GLN A 47 7.212 -12.793 2.372 1.00 0.00 H new ATOM 0 HG2 GLN A 47 7.543 -11.205 -0.192 1.00 0.00 H new ATOM 0 HG3 GLN A 47 8.107 -10.625 1.363 1.00 0.00 H new ATOM 0 HE21 GLN A 47 9.292 -11.782 -1.341 1.00 0.00 H new ATOM 0 HE22 GLN A 47 10.589 -12.830 -0.758 1.00 0.00 H new