USER MOD reduce.3.24.130724 H: found=0, std=0, add=335, rem=0, adj=9 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 -178:sc= -5.84! (180deg=-3.19!) USER MOD Set 1.2: A 27 ASN : amide:sc= -8.54! K(o=-14!,f=-7) USER MOD Set 2.1: A 9 THR OG1 : rot 21:sc= 0.0699 USER MOD Set 2.2: A 36 TYR OH : rot 180:sc= 0 USER MOD Single : A 15 HIS : no HE2:sc= -0.0986 X(o=-0.099,f=-0.55) USER MOD Single : A 19 MET CE :methyl 143:sc= -10.4! (180deg=-13.7!) USER MOD Single : A 22 CYS SG : rot 54:sc= -0.116 USER MOD Single : A 25 GLN : amide:sc= 0.31 K(o=0.31,f=-3.6!) USER MOD Single : A 32 LYS NZ :NH3+ -136:sc= -1.51 (180deg=-3.38!) USER MOD Single : A 33 LYS NZ :NH3+ 155:sc= -0.14 (180deg=-0.731) USER MOD Single : A 34 HIS : no HD1:sc= -3.94 X(o=-3.9,f=-4.4!) USER MOD Single : A 35 ASN : amide:sc= -1.28 X(o=-1.3,f=-1.6) USER MOD Single : A 37 ASN : amide:sc= 0 X(o=0,f=-0.37) USER MOD Single : A 40 GLN : amide:sc= -1.89 K(o=-1.9,f=-7.9!) USER MOD Single : A 43 THR OG1 : rot 78:sc= 0.986 USER MOD Single : A 47 GLN : amide:sc= -0.0229 K(o=-0.023,f=-1.5) USER MOD ----------------------------------------------------------------- ATOM 83 N THR A 9 -4.756 6.770 -1.308 1.00 0.00 N ATOM 84 CA THR A 9 -4.687 5.368 -0.917 1.00 0.00 C ATOM 85 C THR A 9 -5.362 4.475 -1.952 1.00 0.00 C ATOM 86 O THR A 9 -4.762 3.523 -2.451 1.00 0.00 O ATOM 87 CB THR A 9 -5.348 5.134 0.454 1.00 0.00 C ATOM 88 OG1 THR A 9 -4.841 6.073 1.409 1.00 0.00 O ATOM 89 CG2 THR A 9 -5.091 3.717 0.944 1.00 0.00 C ATOM 0 HA THR A 9 -3.630 5.110 -0.852 1.00 0.00 H new ATOM 0 HB THR A 9 -6.423 5.274 0.343 1.00 0.00 H new ATOM 0 HG1 THR A 9 -4.459 6.844 0.939 1.00 0.00 H new ATOM 0 HG21 THR A 9 -5.568 3.575 1.914 1.00 0.00 H new ATOM 0 HG22 THR A 9 -5.504 3.005 0.230 1.00 0.00 H new ATOM 0 HG23 THR A 9 -4.017 3.554 1.040 1.00 0.00 H new ATOM 97 N ALA A 10 -6.614 4.789 -2.272 1.00 0.00 N ATOM 98 CA ALA A 10 -7.369 4.016 -3.250 1.00 0.00 C ATOM 99 C ALA A 10 -6.501 3.651 -4.450 1.00 0.00 C ATOM 100 O ALA A 10 -6.402 2.483 -4.823 1.00 0.00 O ATOM 101 CB ALA A 10 -8.597 4.792 -3.701 1.00 0.00 C ATOM 0 H ALA A 10 -7.126 5.573 -1.868 1.00 0.00 H new ATOM 0 HA ALA A 10 -7.692 3.090 -2.774 1.00 0.00 H new ATOM 0 HB1 ALA A 10 -9.152 4.203 -4.431 1.00 0.00 H new ATOM 0 HB2 ALA A 10 -9.234 4.997 -2.841 1.00 0.00 H new ATOM 0 HB3 ALA A 10 -8.286 5.733 -4.155 1.00 0.00 H new ATOM 107 N ALA A 11 -5.875 4.658 -5.050 1.00 0.00 N ATOM 108 CA ALA A 11 -5.015 4.443 -6.206 1.00 0.00 C ATOM 109 C ALA A 11 -4.269 3.118 -6.096 1.00 0.00 C ATOM 110 O ALA A 11 -4.394 2.249 -6.960 1.00 0.00 O ATOM 111 CB ALA A 11 -4.032 5.594 -6.355 1.00 0.00 C ATOM 0 H ALA A 11 -5.948 5.631 -4.754 1.00 0.00 H new ATOM 0 HA ALA A 11 -5.646 4.402 -7.094 1.00 0.00 H new ATOM 0 HB1 ALA A 11 -3.396 5.419 -7.223 1.00 0.00 H new ATOM 0 HB2 ALA A 11 -4.581 6.526 -6.489 1.00 0.00 H new ATOM 0 HB3 ALA A 11 -3.414 5.662 -5.460 1.00 0.00 H new ATOM 117 N LEU A 12 -3.491 2.970 -5.029 1.00 0.00 N ATOM 118 CA LEU A 12 -2.723 1.750 -4.806 1.00 0.00 C ATOM 119 C LEU A 12 -3.647 0.561 -4.562 1.00 0.00 C ATOM 120 O LEU A 12 -3.588 -0.440 -5.275 1.00 0.00 O ATOM 121 CB LEU A 12 -1.779 1.929 -3.616 1.00 0.00 C ATOM 122 CG LEU A 12 -0.581 2.851 -3.842 1.00 0.00 C ATOM 123 CD1 LEU A 12 0.336 2.283 -4.914 1.00 0.00 C ATOM 124 CD2 LEU A 12 -1.048 4.248 -4.223 1.00 0.00 C ATOM 0 H LEU A 12 -3.375 3.679 -4.305 1.00 0.00 H new ATOM 0 HA LEU A 12 -2.135 1.551 -5.702 1.00 0.00 H new ATOM 0 HB2 LEU A 12 -2.356 2.315 -2.775 1.00 0.00 H new ATOM 0 HB3 LEU A 12 -1.406 0.948 -3.323 1.00 0.00 H new ATOM 0 HG LEU A 12 -0.019 2.918 -2.911 1.00 0.00 H new ATOM 0 HD11 LEU A 12 1.183 2.953 -5.061 1.00 0.00 H new ATOM 0 HD12 LEU A 12 0.698 1.304 -4.601 1.00 0.00 H new ATOM 0 HD13 LEU A 12 -0.215 2.184 -5.849 1.00 0.00 H new ATOM 0 HD21 LEU A 12 -0.182 4.891 -4.380 1.00 0.00 H new ATOM 0 HD22 LEU A 12 -1.634 4.198 -5.141 1.00 0.00 H new ATOM 0 HD23 LEU A 12 -1.663 4.657 -3.422 1.00 0.00 H new ATOM 136 N MET A 13 -4.502 0.680 -3.552 1.00 0.00 N ATOM 137 CA MET A 13 -5.442 -0.384 -3.216 1.00 0.00 C ATOM 138 C MET A 13 -5.985 -1.046 -4.478 1.00 0.00 C ATOM 139 O MET A 13 -6.114 -2.268 -4.542 1.00 0.00 O ATOM 140 CB MET A 13 -6.596 0.171 -2.380 1.00 0.00 C ATOM 141 CG MET A 13 -6.143 0.890 -1.120 1.00 0.00 C ATOM 142 SD MET A 13 -7.374 0.829 0.196 1.00 0.00 S ATOM 143 CE MET A 13 -6.753 -0.534 1.178 1.00 0.00 C ATOM 0 H MET A 13 -4.564 1.502 -2.952 1.00 0.00 H new ATOM 0 HA MET A 13 -4.910 -1.135 -2.633 1.00 0.00 H new ATOM 0 HB2 MET A 13 -7.179 0.860 -2.992 1.00 0.00 H new ATOM 0 HB3 MET A 13 -7.259 -0.648 -2.102 1.00 0.00 H new ATOM 0 HG2 MET A 13 -5.215 0.442 -0.765 1.00 0.00 H new ATOM 0 HG3 MET A 13 -5.924 1.931 -1.359 1.00 0.00 H new ATOM 0 HE1 MET A 13 -7.429 -0.719 2.013 1.00 0.00 H new ATOM 0 HE2 MET A 13 -6.688 -1.429 0.559 1.00 0.00 H new ATOM 0 HE3 MET A 13 -5.763 -0.285 1.561 1.00 0.00 H new ATOM 153 N ALA A 14 -6.303 -0.232 -5.479 1.00 0.00 N ATOM 154 CA ALA A 14 -6.831 -0.740 -6.739 1.00 0.00 C ATOM 155 C ALA A 14 -5.911 -1.802 -7.332 1.00 0.00 C ATOM 156 O ALA A 14 -6.273 -2.976 -7.414 1.00 0.00 O ATOM 157 CB ALA A 14 -7.029 0.401 -7.727 1.00 0.00 C ATOM 0 H ALA A 14 -6.204 0.783 -5.442 1.00 0.00 H new ATOM 0 HA ALA A 14 -7.797 -1.204 -6.539 1.00 0.00 H new ATOM 0 HB1 ALA A 14 -7.424 0.007 -8.664 1.00 0.00 H new ATOM 0 HB2 ALA A 14 -7.732 1.123 -7.312 1.00 0.00 H new ATOM 0 HB3 ALA A 14 -6.073 0.891 -7.914 1.00 0.00 H new ATOM 163 N HIS A 15 -4.719 -1.382 -7.745 1.00 0.00 N ATOM 164 CA HIS A 15 -3.747 -2.298 -8.330 1.00 0.00 C ATOM 165 C HIS A 15 -3.821 -3.668 -7.663 1.00 0.00 C ATOM 166 O HIS A 15 -3.705 -4.700 -8.326 1.00 0.00 O ATOM 167 CB HIS A 15 -2.334 -1.728 -8.198 1.00 0.00 C ATOM 168 CG HIS A 15 -2.015 -0.675 -9.213 1.00 0.00 C ATOM 169 ND1 HIS A 15 -2.393 -0.766 -10.536 1.00 0.00 N ATOM 170 CD2 HIS A 15 -1.352 0.499 -9.093 1.00 0.00 C ATOM 171 CE1 HIS A 15 -1.974 0.305 -11.186 1.00 0.00 C ATOM 172 NE2 HIS A 15 -1.340 1.089 -10.333 1.00 0.00 N ATOM 0 H HIS A 15 -4.404 -0.414 -7.685 1.00 0.00 H new ATOM 0 HA HIS A 15 -3.986 -2.416 -9.387 1.00 0.00 H new ATOM 0 HB2 HIS A 15 -2.213 -1.307 -7.200 1.00 0.00 H new ATOM 0 HB3 HIS A 15 -1.613 -2.541 -8.291 1.00 0.00 H new ATOM 0 HD1 HIS A 15 -2.915 -1.539 -10.948 1.00 0.00 H new ATOM 0 HD2 HIS A 15 -0.914 0.898 -8.190 1.00 0.00 H new ATOM 0 HE1 HIS A 15 -2.124 0.505 -12.237 1.00 0.00 H new ATOM 181 N LEU A 16 -4.013 -3.670 -6.349 1.00 0.00 N ATOM 182 CA LEU A 16 -4.102 -4.914 -5.591 1.00 0.00 C ATOM 183 C LEU A 16 -5.397 -5.654 -5.908 1.00 0.00 C ATOM 184 O LEU A 16 -5.377 -6.813 -6.322 1.00 0.00 O ATOM 185 CB LEU A 16 -4.019 -4.627 -4.091 1.00 0.00 C ATOM 186 CG LEU A 16 -2.630 -4.289 -3.548 1.00 0.00 C ATOM 187 CD1 LEU A 16 -1.660 -5.430 -3.815 1.00 0.00 C ATOM 188 CD2 LEU A 16 -2.117 -2.995 -4.164 1.00 0.00 C ATOM 0 H LEU A 16 -4.110 -2.825 -5.786 1.00 0.00 H new ATOM 0 HA LEU A 16 -3.264 -5.548 -5.881 1.00 0.00 H new ATOM 0 HB2 LEU A 16 -4.688 -3.797 -3.863 1.00 0.00 H new ATOM 0 HB3 LEU A 16 -4.395 -5.497 -3.554 1.00 0.00 H new ATOM 0 HG LEU A 16 -2.706 -4.149 -2.470 1.00 0.00 H new ATOM 0 HD11 LEU A 16 -0.677 -5.171 -3.422 1.00 0.00 H new ATOM 0 HD12 LEU A 16 -2.020 -6.335 -3.326 1.00 0.00 H new ATOM 0 HD13 LEU A 16 -1.587 -5.602 -4.889 1.00 0.00 H new ATOM 0 HD21 LEU A 16 -1.127 -2.770 -3.766 1.00 0.00 H new ATOM 0 HD22 LEU A 16 -2.056 -3.106 -5.247 1.00 0.00 H new ATOM 0 HD23 LEU A 16 -2.800 -2.181 -3.921 1.00 0.00 H new ATOM 200 N PHE A 17 -6.523 -4.975 -5.712 1.00 0.00 N ATOM 201 CA PHE A 17 -7.829 -5.568 -5.978 1.00 0.00 C ATOM 202 C PHE A 17 -7.882 -6.157 -7.384 1.00 0.00 C ATOM 203 O PHE A 17 -8.496 -7.199 -7.608 1.00 0.00 O ATOM 204 CB PHE A 17 -8.931 -4.520 -5.809 1.00 0.00 C ATOM 205 CG PHE A 17 -9.479 -4.446 -4.413 1.00 0.00 C ATOM 206 CD1 PHE A 17 -8.793 -3.765 -3.421 1.00 0.00 C ATOM 207 CD2 PHE A 17 -10.681 -5.056 -4.093 1.00 0.00 C ATOM 208 CE1 PHE A 17 -9.294 -3.696 -2.135 1.00 0.00 C ATOM 209 CE2 PHE A 17 -11.188 -4.990 -2.809 1.00 0.00 C ATOM 210 CZ PHE A 17 -10.494 -4.308 -1.828 1.00 0.00 C ATOM 0 H PHE A 17 -6.557 -4.015 -5.370 1.00 0.00 H new ATOM 0 HA PHE A 17 -7.989 -6.373 -5.260 1.00 0.00 H new ATOM 0 HB2 PHE A 17 -8.538 -3.543 -6.089 1.00 0.00 H new ATOM 0 HB3 PHE A 17 -9.744 -4.745 -6.499 1.00 0.00 H new ATOM 0 HD1 PHE A 17 -7.856 -3.282 -3.655 1.00 0.00 H new ATOM 0 HD2 PHE A 17 -11.228 -5.589 -4.856 1.00 0.00 H new ATOM 0 HE1 PHE A 17 -8.748 -3.164 -1.370 1.00 0.00 H new ATOM 0 HE2 PHE A 17 -12.126 -5.471 -2.573 1.00 0.00 H new ATOM 0 HZ PHE A 17 -10.888 -4.253 -0.824 1.00 0.00 H new ATOM 220 N GLU A 18 -7.234 -5.481 -8.328 1.00 0.00 N ATOM 221 CA GLU A 18 -7.209 -5.937 -9.713 1.00 0.00 C ATOM 222 C GLU A 18 -6.201 -7.067 -9.895 1.00 0.00 C ATOM 223 O GLU A 18 -6.446 -8.019 -10.637 1.00 0.00 O ATOM 224 CB GLU A 18 -6.866 -4.776 -10.649 1.00 0.00 C ATOM 225 CG GLU A 18 -5.523 -4.131 -10.352 1.00 0.00 C ATOM 226 CD GLU A 18 -5.087 -3.165 -11.437 1.00 0.00 C ATOM 227 OE1 GLU A 18 -4.669 -3.635 -12.515 1.00 0.00 O ATOM 228 OE2 GLU A 18 -5.164 -1.940 -11.207 1.00 0.00 O ATOM 0 H GLU A 18 -6.720 -4.616 -8.159 1.00 0.00 H new ATOM 0 HA GLU A 18 -8.201 -6.315 -9.963 1.00 0.00 H new ATOM 0 HB2 GLU A 18 -6.867 -5.137 -11.677 1.00 0.00 H new ATOM 0 HB3 GLU A 18 -7.647 -4.019 -10.577 1.00 0.00 H new ATOM 0 HG2 GLU A 18 -5.581 -3.601 -9.401 1.00 0.00 H new ATOM 0 HG3 GLU A 18 -4.768 -4.909 -10.238 1.00 0.00 H new ATOM 235 N MET A 19 -5.065 -6.955 -9.214 1.00 0.00 N ATOM 236 CA MET A 19 -4.019 -7.967 -9.301 1.00 0.00 C ATOM 237 C MET A 19 -4.520 -9.312 -8.783 1.00 0.00 C ATOM 238 O MET A 19 -4.626 -10.278 -9.537 1.00 0.00 O ATOM 239 CB MET A 19 -2.788 -7.528 -8.506 1.00 0.00 C ATOM 240 CG MET A 19 -1.788 -6.730 -9.327 1.00 0.00 C ATOM 241 SD MET A 19 -0.219 -6.492 -8.470 1.00 0.00 S ATOM 242 CE MET A 19 -0.627 -5.122 -7.391 1.00 0.00 C ATOM 0 H MET A 19 -4.846 -6.174 -8.596 1.00 0.00 H new ATOM 0 HA MET A 19 -3.744 -8.081 -10.350 1.00 0.00 H new ATOM 0 HB2 MET A 19 -3.110 -6.927 -7.656 1.00 0.00 H new ATOM 0 HB3 MET A 19 -2.292 -8.411 -8.102 1.00 0.00 H new ATOM 0 HG2 MET A 19 -1.608 -7.243 -10.272 1.00 0.00 H new ATOM 0 HG3 MET A 19 -2.216 -5.757 -9.569 1.00 0.00 H new ATOM 0 HE1 MET A 19 -0.126 -5.252 -6.432 1.00 0.00 H new ATOM 0 HE2 MET A 19 -0.299 -4.189 -7.848 1.00 0.00 H new ATOM 0 HE3 MET A 19 -1.705 -5.090 -7.235 1.00 0.00 H new ATOM 252 N GLY A 20 -4.827 -9.366 -7.490 1.00 0.00 N ATOM 253 CA GLY A 20 -5.312 -10.597 -6.894 1.00 0.00 C ATOM 254 C GLY A 20 -5.287 -10.558 -5.379 1.00 0.00 C ATOM 255 O GLY A 20 -5.065 -11.578 -4.728 1.00 0.00 O ATOM 0 H GLY A 20 -4.748 -8.579 -6.845 1.00 0.00 H new ATOM 0 HA2 GLY A 20 -6.331 -10.784 -7.233 1.00 0.00 H new ATOM 0 HA3 GLY A 20 -4.702 -11.431 -7.243 1.00 0.00 H new ATOM 259 N PHE A 21 -5.513 -9.375 -4.816 1.00 0.00 N ATOM 260 CA PHE A 21 -5.512 -9.206 -3.368 1.00 0.00 C ATOM 261 C PHE A 21 -6.779 -8.494 -2.903 1.00 0.00 C ATOM 262 O PHE A 21 -6.871 -7.267 -2.959 1.00 0.00 O ATOM 263 CB PHE A 21 -4.279 -8.415 -2.926 1.00 0.00 C ATOM 264 CG PHE A 21 -2.988 -9.156 -3.128 1.00 0.00 C ATOM 265 CD1 PHE A 21 -2.584 -10.130 -2.229 1.00 0.00 C ATOM 266 CD2 PHE A 21 -2.178 -8.879 -4.218 1.00 0.00 C ATOM 267 CE1 PHE A 21 -1.397 -10.814 -2.412 1.00 0.00 C ATOM 268 CE2 PHE A 21 -0.990 -9.560 -4.406 1.00 0.00 C ATOM 269 CZ PHE A 21 -0.599 -10.528 -3.502 1.00 0.00 C ATOM 0 H PHE A 21 -5.699 -8.520 -5.341 1.00 0.00 H new ATOM 0 HA PHE A 21 -5.483 -10.196 -2.912 1.00 0.00 H new ATOM 0 HB2 PHE A 21 -4.241 -7.477 -3.480 1.00 0.00 H new ATOM 0 HB3 PHE A 21 -4.380 -8.158 -1.871 1.00 0.00 H new ATOM 0 HD1 PHE A 21 -3.204 -10.357 -1.375 1.00 0.00 H new ATOM 0 HD2 PHE A 21 -2.478 -8.123 -4.928 1.00 0.00 H new ATOM 0 HE1 PHE A 21 -1.094 -11.571 -1.704 1.00 0.00 H new ATOM 0 HE2 PHE A 21 -0.368 -9.335 -5.260 1.00 0.00 H new ATOM 0 HZ PHE A 21 0.329 -11.060 -3.647 1.00 0.00 H new ATOM 279 N CYS A 22 -7.754 -9.272 -2.446 1.00 0.00 N ATOM 280 CA CYS A 22 -9.017 -8.717 -1.972 1.00 0.00 C ATOM 281 C CYS A 22 -8.998 -8.536 -0.458 1.00 0.00 C ATOM 282 O CYS A 22 -9.931 -8.938 0.237 1.00 0.00 O ATOM 283 CB CYS A 22 -10.180 -9.626 -2.375 1.00 0.00 C ATOM 284 SG CYS A 22 -10.093 -11.290 -1.673 1.00 0.00 S ATOM 0 H CYS A 22 -7.694 -10.289 -2.394 1.00 0.00 H new ATOM 0 HA CYS A 22 -9.152 -7.739 -2.434 1.00 0.00 H new ATOM 0 HB2 CYS A 22 -11.115 -9.161 -2.064 1.00 0.00 H new ATOM 0 HB3 CYS A 22 -10.208 -9.703 -3.462 1.00 0.00 H new ATOM 0 HG CYS A 22 -9.965 -11.210 -0.382 1.00 0.00 H new ATOM 290 N ASP A 23 -7.929 -7.931 0.047 1.00 0.00 N ATOM 291 CA ASP A 23 -7.787 -7.697 1.479 1.00 0.00 C ATOM 292 C ASP A 23 -7.313 -6.273 1.753 1.00 0.00 C ATOM 293 O ASP A 23 -6.112 -6.003 1.782 1.00 0.00 O ATOM 294 CB ASP A 23 -6.806 -8.701 2.087 1.00 0.00 C ATOM 295 CG ASP A 23 -7.378 -10.103 2.153 1.00 0.00 C ATOM 296 OD1 ASP A 23 -7.282 -10.830 1.142 1.00 0.00 O ATOM 297 OD2 ASP A 23 -7.923 -10.473 3.214 1.00 0.00 O ATOM 0 H ASP A 23 -7.147 -7.593 -0.515 1.00 0.00 H new ATOM 0 HA ASP A 23 -8.765 -7.830 1.942 1.00 0.00 H new ATOM 0 HB2 ASP A 23 -5.890 -8.713 1.496 1.00 0.00 H new ATOM 0 HB3 ASP A 23 -6.533 -8.376 3.091 1.00 0.00 H new ATOM 302 N ARG A 24 -8.263 -5.366 1.952 1.00 0.00 N ATOM 303 CA ARG A 24 -7.943 -3.970 2.221 1.00 0.00 C ATOM 304 C ARG A 24 -7.269 -3.819 3.582 1.00 0.00 C ATOM 305 O ARG A 24 -6.394 -2.972 3.761 1.00 0.00 O ATOM 306 CB ARG A 24 -9.210 -3.114 2.171 1.00 0.00 C ATOM 307 CG ARG A 24 -10.022 -3.151 3.455 1.00 0.00 C ATOM 308 CD ARG A 24 -11.497 -2.896 3.190 1.00 0.00 C ATOM 309 NE ARG A 24 -12.344 -3.427 4.255 1.00 0.00 N ATOM 310 CZ ARG A 24 -13.670 -3.475 4.184 1.00 0.00 C ATOM 311 NH1 ARG A 24 -14.296 -3.027 3.105 1.00 0.00 N ATOM 312 NH2 ARG A 24 -14.372 -3.972 5.195 1.00 0.00 N ATOM 0 H ARG A 24 -9.262 -5.573 1.932 1.00 0.00 H new ATOM 0 HA ARG A 24 -7.251 -3.628 1.451 1.00 0.00 H new ATOM 0 HB2 ARG A 24 -8.933 -2.082 1.956 1.00 0.00 H new ATOM 0 HB3 ARG A 24 -9.836 -3.454 1.346 1.00 0.00 H new ATOM 0 HG2 ARG A 24 -9.900 -4.122 3.936 1.00 0.00 H new ATOM 0 HG3 ARG A 24 -9.641 -2.402 4.149 1.00 0.00 H new ATOM 0 HD2 ARG A 24 -11.668 -1.824 3.092 1.00 0.00 H new ATOM 0 HD3 ARG A 24 -11.779 -3.352 2.241 1.00 0.00 H new ATOM 0 HE ARG A 24 -11.893 -3.780 5.099 1.00 0.00 H new ATOM 0 HH11 ARG A 24 -13.760 -2.644 2.326 1.00 0.00 H new ATOM 0 HH12 ARG A 24 -15.314 -3.065 3.053 1.00 0.00 H new ATOM 0 HH21 ARG A 24 -13.894 -4.317 6.027 1.00 0.00 H new ATOM 0 HH22 ARG A 24 -15.390 -4.009 5.140 1.00 0.00 H new ATOM 326 N GLN A 25 -7.683 -4.646 4.536 1.00 0.00 N ATOM 327 CA GLN A 25 -7.120 -4.603 5.881 1.00 0.00 C ATOM 328 C GLN A 25 -5.692 -5.140 5.890 1.00 0.00 C ATOM 329 O GLN A 25 -4.925 -4.877 6.817 1.00 0.00 O ATOM 330 CB GLN A 25 -7.988 -5.412 6.846 1.00 0.00 C ATOM 331 CG GLN A 25 -7.849 -6.916 6.676 1.00 0.00 C ATOM 332 CD GLN A 25 -8.847 -7.486 5.687 1.00 0.00 C ATOM 333 OE1 GLN A 25 -8.686 -7.345 4.474 1.00 0.00 O ATOM 334 NE2 GLN A 25 -9.885 -8.134 6.200 1.00 0.00 N ATOM 0 H GLN A 25 -8.406 -5.354 4.403 1.00 0.00 H new ATOM 0 HA GLN A 25 -7.100 -3.563 6.207 1.00 0.00 H new ATOM 0 HB2 GLN A 25 -7.725 -5.145 7.869 1.00 0.00 H new ATOM 0 HB3 GLN A 25 -9.032 -5.134 6.703 1.00 0.00 H new ATOM 0 HG2 GLN A 25 -6.838 -7.148 6.341 1.00 0.00 H new ATOM 0 HG3 GLN A 25 -7.984 -7.401 7.643 1.00 0.00 H new ATOM 0 HE21 GLN A 25 -9.979 -8.227 7.211 1.00 0.00 H new ATOM 0 HE22 GLN A 25 -10.589 -8.539 5.583 1.00 0.00 H new ATOM 343 N LEU A 26 -5.343 -5.894 4.854 1.00 0.00 N ATOM 344 CA LEU A 26 -4.006 -6.469 4.743 1.00 0.00 C ATOM 345 C LEU A 26 -3.096 -5.573 3.909 1.00 0.00 C ATOM 346 O LEU A 26 -1.948 -5.325 4.277 1.00 0.00 O ATOM 347 CB LEU A 26 -4.080 -7.863 4.117 1.00 0.00 C ATOM 348 CG LEU A 26 -2.741 -8.520 3.782 1.00 0.00 C ATOM 349 CD1 LEU A 26 -1.893 -8.672 5.035 1.00 0.00 C ATOM 350 CD2 LEU A 26 -2.961 -9.872 3.118 1.00 0.00 C ATOM 0 H LEU A 26 -5.966 -6.122 4.079 1.00 0.00 H new ATOM 0 HA LEU A 26 -3.587 -6.549 5.746 1.00 0.00 H new ATOM 0 HB2 LEU A 26 -4.622 -8.517 4.799 1.00 0.00 H new ATOM 0 HB3 LEU A 26 -4.669 -7.798 3.202 1.00 0.00 H new ATOM 0 HG LEU A 26 -2.208 -7.876 3.082 1.00 0.00 H new ATOM 0 HD11 LEU A 26 -0.944 -9.141 4.777 1.00 0.00 H new ATOM 0 HD12 LEU A 26 -1.706 -7.690 5.469 1.00 0.00 H new ATOM 0 HD13 LEU A 26 -2.421 -9.294 5.758 1.00 0.00 H new ATOM 0 HD21 LEU A 26 -1.997 -10.325 2.887 1.00 0.00 H new ATOM 0 HD22 LEU A 26 -3.515 -10.523 3.794 1.00 0.00 H new ATOM 0 HD23 LEU A 26 -3.529 -9.737 2.197 1.00 0.00 H new ATOM 362 N ASN A 27 -3.617 -5.089 2.787 1.00 0.00 N ATOM 363 CA ASN A 27 -2.851 -4.218 1.902 1.00 0.00 C ATOM 364 C ASN A 27 -2.543 -2.887 2.581 1.00 0.00 C ATOM 365 O ASN A 27 -1.410 -2.405 2.542 1.00 0.00 O ATOM 366 CB ASN A 27 -3.619 -3.975 0.602 1.00 0.00 C ATOM 367 CG ASN A 27 -3.348 -2.601 0.018 1.00 0.00 C ATOM 368 OD1 ASN A 27 -2.459 -2.434 -0.817 1.00 0.00 O ATOM 369 ND2 ASN A 27 -4.114 -1.610 0.458 1.00 0.00 N ATOM 0 H ASN A 27 -4.566 -5.285 2.469 1.00 0.00 H new ATOM 0 HA ASN A 27 -1.908 -4.714 1.672 1.00 0.00 H new ATOM 0 HB2 ASN A 27 -3.344 -4.737 -0.127 1.00 0.00 H new ATOM 0 HB3 ASN A 27 -4.687 -4.083 0.789 1.00 0.00 H new ATOM 0 HD21 ASN A 27 -3.977 -0.664 0.103 1.00 0.00 H new ATOM 0 HD22 ASN A 27 -4.839 -1.795 1.151 1.00 0.00 H new ATOM 376 N LEU A 28 -3.558 -2.299 3.204 1.00 0.00 N ATOM 377 CA LEU A 28 -3.397 -1.023 3.893 1.00 0.00 C ATOM 378 C LEU A 28 -2.058 -0.963 4.620 1.00 0.00 C ATOM 379 O LEU A 28 -1.268 -0.041 4.413 1.00 0.00 O ATOM 380 CB LEU A 28 -4.540 -0.810 4.886 1.00 0.00 C ATOM 381 CG LEU A 28 -5.776 -0.091 4.344 1.00 0.00 C ATOM 382 CD1 LEU A 28 -6.847 0.014 5.418 1.00 0.00 C ATOM 383 CD2 LEU A 28 -5.403 1.290 3.822 1.00 0.00 C ATOM 0 H LEU A 28 -4.501 -2.685 3.246 1.00 0.00 H new ATOM 0 HA LEU A 28 -3.420 -0.229 3.147 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -4.849 -1.783 5.268 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -4.157 -0.242 5.734 1.00 0.00 H new ATOM 0 HG LEU A 28 -6.178 -0.674 3.516 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -7.719 0.529 5.014 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -7.135 -0.986 5.744 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -6.457 0.574 6.268 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -6.294 1.788 3.440 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -4.976 1.882 4.632 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -4.671 1.191 3.020 1.00 0.00 H new ATOM 395 N ARG A 29 -1.808 -1.952 5.472 1.00 0.00 N ATOM 396 CA ARG A 29 -0.563 -2.012 6.229 1.00 0.00 C ATOM 397 C ARG A 29 0.641 -1.808 5.314 1.00 0.00 C ATOM 398 O ARG A 29 1.440 -0.894 5.517 1.00 0.00 O ATOM 399 CB ARG A 29 -0.446 -3.355 6.952 1.00 0.00 C ATOM 400 CG ARG A 29 0.370 -3.288 8.233 1.00 0.00 C ATOM 401 CD ARG A 29 0.538 -4.663 8.859 1.00 0.00 C ATOM 402 NE ARG A 29 -0.560 -4.991 9.765 1.00 0.00 N ATOM 403 CZ ARG A 29 -1.711 -5.519 9.364 1.00 0.00 C ATOM 404 NH1 ARG A 29 -1.913 -5.779 8.080 1.00 0.00 N ATOM 405 NH2 ARG A 29 -2.662 -5.789 10.248 1.00 0.00 N ATOM 0 H ARG A 29 -2.451 -2.722 5.655 1.00 0.00 H new ATOM 0 HA ARG A 29 -0.576 -1.209 6.966 1.00 0.00 H new ATOM 0 HB2 ARG A 29 -1.446 -3.720 7.187 1.00 0.00 H new ATOM 0 HB3 ARG A 29 0.009 -4.082 6.279 1.00 0.00 H new ATOM 0 HG2 ARG A 29 1.350 -2.862 8.019 1.00 0.00 H new ATOM 0 HG3 ARG A 29 -0.119 -2.621 8.943 1.00 0.00 H new ATOM 0 HD2 ARG A 29 0.595 -5.415 8.072 1.00 0.00 H new ATOM 0 HD3 ARG A 29 1.481 -4.700 9.404 1.00 0.00 H new ATOM 0 HE ARG A 29 -0.436 -4.804 10.760 1.00 0.00 H new ATOM 0 HH11 ARG A 29 -1.184 -5.574 7.397 1.00 0.00 H new ATOM 0 HH12 ARG A 29 -2.798 -6.184 7.775 1.00 0.00 H new ATOM 0 HH21 ARG A 29 -2.510 -5.591 11.237 1.00 0.00 H new ATOM 0 HH22 ARG A 29 -3.545 -6.194 9.939 1.00 0.00 H new ATOM 419 N LEU A 30 0.764 -2.666 4.307 1.00 0.00 N ATOM 420 CA LEU A 30 1.871 -2.581 3.361 1.00 0.00 C ATOM 421 C LEU A 30 2.049 -1.151 2.859 1.00 0.00 C ATOM 422 O LEU A 30 3.173 -0.666 2.723 1.00 0.00 O ATOM 423 CB LEU A 30 1.630 -3.521 2.179 1.00 0.00 C ATOM 424 CG LEU A 30 1.952 -4.997 2.419 1.00 0.00 C ATOM 425 CD1 LEU A 30 3.425 -5.173 2.757 1.00 0.00 C ATOM 426 CD2 LEU A 30 1.077 -5.560 3.529 1.00 0.00 C ATOM 0 H LEU A 30 0.111 -3.428 4.125 1.00 0.00 H new ATOM 0 HA LEU A 30 2.782 -2.882 3.878 1.00 0.00 H new ATOM 0 HB2 LEU A 30 0.584 -3.441 1.885 1.00 0.00 H new ATOM 0 HB3 LEU A 30 2.226 -3.172 1.336 1.00 0.00 H new ATOM 0 HG LEU A 30 1.742 -5.549 1.503 1.00 0.00 H new ATOM 0 HD11 LEU A 30 3.636 -6.229 2.925 1.00 0.00 H new ATOM 0 HD12 LEU A 30 4.034 -4.808 1.930 1.00 0.00 H new ATOM 0 HD13 LEU A 30 3.661 -4.608 3.659 1.00 0.00 H new ATOM 0 HD21 LEU A 30 1.320 -6.611 3.686 1.00 0.00 H new ATOM 0 HD22 LEU A 30 1.255 -5.005 4.450 1.00 0.00 H new ATOM 0 HD23 LEU A 30 0.028 -5.468 3.247 1.00 0.00 H new ATOM 438 N LEU A 31 0.935 -0.481 2.589 1.00 0.00 N ATOM 439 CA LEU A 31 0.968 0.895 2.105 1.00 0.00 C ATOM 440 C LEU A 31 1.581 1.824 3.147 1.00 0.00 C ATOM 441 O LEU A 31 2.693 2.324 2.972 1.00 0.00 O ATOM 442 CB LEU A 31 -0.444 1.366 1.752 1.00 0.00 C ATOM 443 CG LEU A 31 -1.206 0.506 0.743 1.00 0.00 C ATOM 444 CD1 LEU A 31 -2.585 1.090 0.477 1.00 0.00 C ATOM 445 CD2 LEU A 31 -0.419 0.380 -0.553 1.00 0.00 C ATOM 0 H LEU A 31 -0.003 -0.868 2.697 1.00 0.00 H new ATOM 0 HA LEU A 31 1.589 0.925 1.209 1.00 0.00 H new ATOM 0 HB2 LEU A 31 -1.029 1.417 2.671 1.00 0.00 H new ATOM 0 HB3 LEU A 31 -0.379 2.381 1.359 1.00 0.00 H new ATOM 0 HG LEU A 31 -1.332 -0.491 1.166 1.00 0.00 H new ATOM 0 HD11 LEU A 31 -3.112 0.465 -0.243 1.00 0.00 H new ATOM 0 HD12 LEU A 31 -3.150 1.127 1.408 1.00 0.00 H new ATOM 0 HD13 LEU A 31 -2.482 2.098 0.075 1.00 0.00 H new ATOM 0 HD21 LEU A 31 -0.977 -0.235 -1.259 1.00 0.00 H new ATOM 0 HD22 LEU A 31 -0.261 1.370 -0.981 1.00 0.00 H new ATOM 0 HD23 LEU A 31 0.545 -0.085 -0.349 1.00 0.00 H new ATOM 457 N LYS A 32 0.850 2.051 4.233 1.00 0.00 N ATOM 458 CA LYS A 32 1.321 2.918 5.306 1.00 0.00 C ATOM 459 C LYS A 32 2.698 2.478 5.795 1.00 0.00 C ATOM 460 O LYS A 32 3.397 3.231 6.474 1.00 0.00 O ATOM 461 CB LYS A 32 0.328 2.908 6.471 1.00 0.00 C ATOM 462 CG LYS A 32 -1.008 3.547 6.135 1.00 0.00 C ATOM 463 CD LYS A 32 -2.108 3.061 7.064 1.00 0.00 C ATOM 464 CE LYS A 32 -2.757 1.789 6.542 1.00 0.00 C ATOM 465 NZ LYS A 32 -3.925 1.381 7.371 1.00 0.00 N ATOM 0 H LYS A 32 -0.072 1.646 4.393 1.00 0.00 H new ATOM 0 HA LYS A 32 1.400 3.931 4.913 1.00 0.00 H new ATOM 0 HB2 LYS A 32 0.160 1.878 6.786 1.00 0.00 H new ATOM 0 HB3 LYS A 32 0.769 3.432 7.319 1.00 0.00 H new ATOM 0 HG2 LYS A 32 -0.922 4.631 6.207 1.00 0.00 H new ATOM 0 HG3 LYS A 32 -1.273 3.316 5.103 1.00 0.00 H new ATOM 0 HD2 LYS A 32 -1.694 2.879 8.056 1.00 0.00 H new ATOM 0 HD3 LYS A 32 -2.864 3.839 7.172 1.00 0.00 H new ATOM 0 HE2 LYS A 32 -3.079 1.942 5.512 1.00 0.00 H new ATOM 0 HE3 LYS A 32 -2.022 0.985 6.530 1.00 0.00 H new ATOM 0 HZ1 LYS A 32 -3.889 0.356 7.541 1.00 0.00 H new ATOM 0 HZ2 LYS A 32 -3.898 1.884 8.281 1.00 0.00 H new ATOM 0 HZ3 LYS A 32 -4.805 1.618 6.871 1.00 0.00 H new ATOM 479 N LYS A 33 3.083 1.256 5.444 1.00 0.00 N ATOM 480 CA LYS A 33 4.377 0.716 5.844 1.00 0.00 C ATOM 481 C LYS A 33 5.413 0.914 4.742 1.00 0.00 C ATOM 482 O LYS A 33 6.606 1.051 5.015 1.00 0.00 O ATOM 483 CB LYS A 33 4.251 -0.772 6.179 1.00 0.00 C ATOM 484 CG LYS A 33 5.543 -1.394 6.679 1.00 0.00 C ATOM 485 CD LYS A 33 6.373 -1.951 5.534 1.00 0.00 C ATOM 486 CE LYS A 33 7.421 -2.934 6.032 1.00 0.00 C ATOM 487 NZ LYS A 33 6.805 -4.099 6.725 1.00 0.00 N ATOM 0 H LYS A 33 2.517 0.620 4.883 1.00 0.00 H new ATOM 0 HA LYS A 33 4.709 1.255 6.732 1.00 0.00 H new ATOM 0 HB2 LYS A 33 3.478 -0.901 6.937 1.00 0.00 H new ATOM 0 HB3 LYS A 33 3.919 -1.309 5.291 1.00 0.00 H new ATOM 0 HG2 LYS A 33 6.123 -0.646 7.220 1.00 0.00 H new ATOM 0 HG3 LYS A 33 5.314 -2.192 7.386 1.00 0.00 H new ATOM 0 HD2 LYS A 33 5.719 -2.447 4.817 1.00 0.00 H new ATOM 0 HD3 LYS A 33 6.862 -1.132 5.006 1.00 0.00 H new ATOM 0 HE2 LYS A 33 8.017 -3.286 5.190 1.00 0.00 H new ATOM 0 HE3 LYS A 33 8.102 -2.424 6.714 1.00 0.00 H new ATOM 0 HZ1 LYS A 33 7.449 -4.914 6.674 1.00 0.00 H new ATOM 0 HZ2 LYS A 33 6.631 -3.858 7.721 1.00 0.00 H new ATOM 0 HZ3 LYS A 33 5.904 -4.340 6.265 1.00 0.00 H new ATOM 501 N HIS A 34 4.949 0.928 3.496 1.00 0.00 N ATOM 502 CA HIS A 34 5.836 1.111 2.352 1.00 0.00 C ATOM 503 C HIS A 34 5.545 2.431 1.645 1.00 0.00 C ATOM 504 O HIS A 34 5.643 2.525 0.422 1.00 0.00 O ATOM 505 CB HIS A 34 5.685 -0.052 1.371 1.00 0.00 C ATOM 506 CG HIS A 34 6.198 -1.354 1.903 1.00 0.00 C ATOM 507 ND1 HIS A 34 7.529 -1.583 2.179 1.00 0.00 N ATOM 508 CD2 HIS A 34 5.549 -2.502 2.210 1.00 0.00 C ATOM 509 CE1 HIS A 34 7.678 -2.815 2.632 1.00 0.00 C ATOM 510 NE2 HIS A 34 6.491 -3.394 2.661 1.00 0.00 N ATOM 0 H HIS A 34 3.965 0.815 3.253 1.00 0.00 H new ATOM 0 HA HIS A 34 6.862 1.135 2.719 1.00 0.00 H new ATOM 0 HB2 HIS A 34 4.632 -0.164 1.112 1.00 0.00 H new ATOM 0 HB3 HIS A 34 6.216 0.189 0.450 1.00 0.00 H new ATOM 0 HD2 HIS A 34 4.488 -2.683 2.117 1.00 0.00 H new ATOM 0 HE1 HIS A 34 8.611 -3.271 2.928 1.00 0.00 H new ATOM 0 HE2 HIS A 34 6.304 -4.348 2.968 1.00 0.00 H new ATOM 519 N ASN A 35 5.185 3.447 2.422 1.00 0.00 N ATOM 520 CA ASN A 35 4.878 4.761 1.869 1.00 0.00 C ATOM 521 C ASN A 35 4.041 4.635 0.600 1.00 0.00 C ATOM 522 O ASN A 35 4.191 5.421 -0.336 1.00 0.00 O ATOM 523 CB ASN A 35 6.169 5.526 1.568 1.00 0.00 C ATOM 524 CG ASN A 35 5.904 6.908 1.004 1.00 0.00 C ATOM 525 OD1 ASN A 35 6.090 7.151 -0.188 1.00 0.00 O ATOM 526 ND2 ASN A 35 5.468 7.823 1.862 1.00 0.00 N ATOM 0 H ASN A 35 5.099 3.386 3.436 1.00 0.00 H new ATOM 0 HA ASN A 35 4.301 5.313 2.611 1.00 0.00 H new ATOM 0 HB2 ASN A 35 6.756 5.616 2.482 1.00 0.00 H new ATOM 0 HB3 ASN A 35 6.769 4.956 0.859 1.00 0.00 H new ATOM 0 HD21 ASN A 35 5.273 8.771 1.541 1.00 0.00 H new ATOM 0 HD22 ASN A 35 5.328 7.577 2.842 1.00 0.00 H new ATOM 533 N TYR A 36 3.158 3.643 0.576 1.00 0.00 N ATOM 534 CA TYR A 36 2.298 3.412 -0.578 1.00 0.00 C ATOM 535 C TYR A 36 3.124 3.047 -1.809 1.00 0.00 C ATOM 536 O TYR A 36 2.951 3.627 -2.880 1.00 0.00 O ATOM 537 CB TYR A 36 1.453 4.654 -0.867 1.00 0.00 C ATOM 538 CG TYR A 36 0.511 5.020 0.257 1.00 0.00 C ATOM 539 CD1 TYR A 36 0.997 5.490 1.471 1.00 0.00 C ATOM 540 CD2 TYR A 36 -0.864 4.895 0.106 1.00 0.00 C ATOM 541 CE1 TYR A 36 0.140 5.826 2.502 1.00 0.00 C ATOM 542 CE2 TYR A 36 -1.729 5.229 1.131 1.00 0.00 C ATOM 543 CZ TYR A 36 -1.222 5.694 2.327 1.00 0.00 C ATOM 544 OH TYR A 36 -2.079 6.027 3.350 1.00 0.00 O ATOM 0 H TYR A 36 3.019 2.986 1.343 1.00 0.00 H new ATOM 0 HA TYR A 36 1.637 2.577 -0.346 1.00 0.00 H new ATOM 0 HB2 TYR A 36 2.116 5.497 -1.063 1.00 0.00 H new ATOM 0 HB3 TYR A 36 0.874 4.486 -1.775 1.00 0.00 H new ATOM 0 HD1 TYR A 36 2.063 5.595 1.611 1.00 0.00 H new ATOM 0 HD2 TYR A 36 -1.264 4.531 -0.829 1.00 0.00 H new ATOM 0 HE1 TYR A 36 0.534 6.190 3.439 1.00 0.00 H new ATOM 0 HE2 TYR A 36 -2.796 5.127 0.997 1.00 0.00 H new ATOM 0 HH TYR A 36 -3.004 5.877 3.064 1.00 0.00 H new ATOM 554 N ASN A 37 4.022 2.081 -1.645 1.00 0.00 N ATOM 555 CA ASN A 37 4.875 1.638 -2.742 1.00 0.00 C ATOM 556 C ASN A 37 4.402 0.295 -3.290 1.00 0.00 C ATOM 557 O ASN A 37 4.869 -0.761 -2.862 1.00 0.00 O ATOM 558 CB ASN A 37 6.327 1.527 -2.273 1.00 0.00 C ATOM 559 CG ASN A 37 7.085 2.831 -2.426 1.00 0.00 C ATOM 560 OD1 ASN A 37 6.522 3.913 -2.259 1.00 0.00 O ATOM 561 ND2 ASN A 37 8.371 2.733 -2.747 1.00 0.00 N ATOM 0 H ASN A 37 4.178 1.591 -0.764 1.00 0.00 H new ATOM 0 HA ASN A 37 4.813 2.378 -3.540 1.00 0.00 H new ATOM 0 HB2 ASN A 37 6.346 1.220 -1.227 1.00 0.00 H new ATOM 0 HB3 ASN A 37 6.832 0.747 -2.844 1.00 0.00 H new ATOM 0 HD21 ASN A 37 8.933 3.576 -2.865 1.00 0.00 H new ATOM 0 HD22 ASN A 37 8.796 1.815 -2.876 1.00 0.00 H new ATOM 568 N ILE A 38 3.473 0.344 -4.240 1.00 0.00 N ATOM 569 CA ILE A 38 2.939 -0.868 -4.848 1.00 0.00 C ATOM 570 C ILE A 38 4.030 -1.916 -5.036 1.00 0.00 C ATOM 571 O ILE A 38 3.782 -3.116 -4.910 1.00 0.00 O ATOM 572 CB ILE A 38 2.285 -0.573 -6.211 1.00 0.00 C ATOM 573 CG1 ILE A 38 1.686 -1.851 -6.801 1.00 0.00 C ATOM 574 CG2 ILE A 38 3.303 0.031 -7.166 1.00 0.00 C ATOM 575 CD1 ILE A 38 0.405 -2.287 -6.124 1.00 0.00 C ATOM 0 H ILE A 38 3.075 1.210 -4.605 1.00 0.00 H new ATOM 0 HA ILE A 38 2.181 -1.255 -4.167 1.00 0.00 H new ATOM 0 HB ILE A 38 1.481 0.148 -6.064 1.00 0.00 H new ATOM 0 HG12 ILE A 38 1.492 -1.695 -7.862 1.00 0.00 H new ATOM 0 HG13 ILE A 38 2.419 -2.654 -6.726 1.00 0.00 H new ATOM 0 HG21 ILE A 38 2.826 0.234 -8.125 1.00 0.00 H new ATOM 0 HG22 ILE A 38 3.687 0.961 -6.748 1.00 0.00 H new ATOM 0 HG23 ILE A 38 4.126 -0.669 -7.311 1.00 0.00 H new ATOM 0 HD11 ILE A 38 0.037 -3.199 -6.594 1.00 0.00 H new ATOM 0 HD12 ILE A 38 0.598 -2.475 -5.068 1.00 0.00 H new ATOM 0 HD13 ILE A 38 -0.344 -1.501 -6.222 1.00 0.00 H new ATOM 587 N LEU A 39 5.239 -1.456 -5.338 1.00 0.00 N ATOM 588 CA LEU A 39 6.371 -2.353 -5.542 1.00 0.00 C ATOM 589 C LEU A 39 6.635 -3.189 -4.293 1.00 0.00 C ATOM 590 O LEU A 39 6.514 -4.414 -4.318 1.00 0.00 O ATOM 591 CB LEU A 39 7.622 -1.553 -5.907 1.00 0.00 C ATOM 592 CG LEU A 39 7.585 -0.826 -7.252 1.00 0.00 C ATOM 593 CD1 LEU A 39 8.980 -0.739 -7.851 1.00 0.00 C ATOM 594 CD2 LEU A 39 6.634 -1.527 -8.211 1.00 0.00 C ATOM 0 H LEU A 39 5.461 -0.466 -5.447 1.00 0.00 H new ATOM 0 HA LEU A 39 6.126 -3.027 -6.363 1.00 0.00 H new ATOM 0 HB2 LEU A 39 7.799 -0.816 -5.123 1.00 0.00 H new ATOM 0 HB3 LEU A 39 8.476 -2.231 -5.906 1.00 0.00 H new ATOM 0 HG LEU A 39 7.220 0.187 -7.085 1.00 0.00 H new ATOM 0 HD11 LEU A 39 8.933 -0.219 -8.808 1.00 0.00 H new ATOM 0 HD12 LEU A 39 9.634 -0.192 -7.172 1.00 0.00 H new ATOM 0 HD13 LEU A 39 9.374 -1.744 -8.003 1.00 0.00 H new ATOM 0 HD21 LEU A 39 6.620 -0.996 -9.163 1.00 0.00 H new ATOM 0 HD22 LEU A 39 6.969 -2.552 -8.372 1.00 0.00 H new ATOM 0 HD23 LEU A 39 5.630 -1.536 -7.786 1.00 0.00 H new ATOM 606 N GLN A 40 6.994 -2.519 -3.203 1.00 0.00 N ATOM 607 CA GLN A 40 7.274 -3.200 -1.945 1.00 0.00 C ATOM 608 C GLN A 40 6.042 -3.949 -1.446 1.00 0.00 C ATOM 609 O GLN A 40 6.108 -5.139 -1.140 1.00 0.00 O ATOM 610 CB GLN A 40 7.738 -2.196 -0.889 1.00 0.00 C ATOM 611 CG GLN A 40 9.123 -1.630 -1.154 1.00 0.00 C ATOM 612 CD GLN A 40 9.299 -0.231 -0.599 1.00 0.00 C ATOM 613 OE1 GLN A 40 8.335 0.525 -0.472 1.00 0.00 O ATOM 614 NE2 GLN A 40 10.534 0.123 -0.263 1.00 0.00 N ATOM 0 H GLN A 40 7.098 -1.505 -3.166 1.00 0.00 H new ATOM 0 HA GLN A 40 8.070 -3.923 -2.122 1.00 0.00 H new ATOM 0 HB2 GLN A 40 7.022 -1.375 -0.841 1.00 0.00 H new ATOM 0 HB3 GLN A 40 7.733 -2.680 0.087 1.00 0.00 H new ATOM 0 HG2 GLN A 40 9.871 -2.289 -0.712 1.00 0.00 H new ATOM 0 HG3 GLN A 40 9.306 -1.616 -2.228 1.00 0.00 H new ATOM 0 HE21 GLN A 40 11.304 -0.535 -0.385 1.00 0.00 H new ATOM 0 HE22 GLN A 40 10.713 1.053 0.117 1.00 0.00 H new ATOM 623 N VAL A 41 4.919 -3.242 -1.366 1.00 0.00 N ATOM 624 CA VAL A 41 3.671 -3.840 -0.905 1.00 0.00 C ATOM 625 C VAL A 41 3.440 -5.200 -1.554 1.00 0.00 C ATOM 626 O VAL A 41 3.162 -6.186 -0.872 1.00 0.00 O ATOM 627 CB VAL A 41 2.467 -2.928 -1.207 1.00 0.00 C ATOM 628 CG1 VAL A 41 1.166 -3.619 -0.828 1.00 0.00 C ATOM 629 CG2 VAL A 41 2.608 -1.601 -0.476 1.00 0.00 C ATOM 0 H VAL A 41 4.848 -2.255 -1.614 1.00 0.00 H new ATOM 0 HA VAL A 41 3.760 -3.967 0.174 1.00 0.00 H new ATOM 0 HB VAL A 41 2.445 -2.726 -2.278 1.00 0.00 H new ATOM 0 HG11 VAL A 41 0.326 -2.960 -1.048 1.00 0.00 H new ATOM 0 HG12 VAL A 41 1.064 -4.541 -1.400 1.00 0.00 H new ATOM 0 HG13 VAL A 41 1.175 -3.852 0.237 1.00 0.00 H new ATOM 0 HG21 VAL A 41 1.749 -0.969 -0.701 1.00 0.00 H new ATOM 0 HG22 VAL A 41 2.656 -1.781 0.598 1.00 0.00 H new ATOM 0 HG23 VAL A 41 3.521 -1.102 -0.801 1.00 0.00 H new ATOM 639 N VAL A 42 3.558 -5.245 -2.878 1.00 0.00 N ATOM 640 CA VAL A 42 3.364 -6.485 -3.620 1.00 0.00 C ATOM 641 C VAL A 42 4.491 -7.474 -3.344 1.00 0.00 C ATOM 642 O VAL A 42 4.252 -8.599 -2.905 1.00 0.00 O ATOM 643 CB VAL A 42 3.284 -6.225 -5.136 1.00 0.00 C ATOM 644 CG1 VAL A 42 3.434 -7.526 -5.910 1.00 0.00 C ATOM 645 CG2 VAL A 42 1.977 -5.532 -5.489 1.00 0.00 C ATOM 0 H VAL A 42 3.787 -4.438 -3.458 1.00 0.00 H new ATOM 0 HA VAL A 42 2.420 -6.912 -3.281 1.00 0.00 H new ATOM 0 HB VAL A 42 4.105 -5.566 -5.418 1.00 0.00 H new ATOM 0 HG11 VAL A 42 3.375 -7.322 -6.979 1.00 0.00 H new ATOM 0 HG12 VAL A 42 4.399 -7.977 -5.679 1.00 0.00 H new ATOM 0 HG13 VAL A 42 2.636 -8.212 -5.627 1.00 0.00 H new ATOM 0 HG21 VAL A 42 1.937 -5.356 -6.564 1.00 0.00 H new ATOM 0 HG22 VAL A 42 1.139 -6.163 -5.193 1.00 0.00 H new ATOM 0 HG23 VAL A 42 1.917 -4.579 -4.963 1.00 0.00 H new ATOM 655 N THR A 43 5.723 -7.046 -3.602 1.00 0.00 N ATOM 656 CA THR A 43 6.888 -7.893 -3.382 1.00 0.00 C ATOM 657 C THR A 43 6.789 -8.630 -2.052 1.00 0.00 C ATOM 658 O THR A 43 7.008 -9.839 -1.985 1.00 0.00 O ATOM 659 CB THR A 43 8.192 -7.072 -3.405 1.00 0.00 C ATOM 660 OG1 THR A 43 8.368 -6.469 -4.692 1.00 0.00 O ATOM 661 CG2 THR A 43 9.390 -7.951 -3.083 1.00 0.00 C ATOM 0 H THR A 43 5.939 -6.117 -3.964 1.00 0.00 H new ATOM 0 HA THR A 43 6.909 -8.618 -4.195 1.00 0.00 H new ATOM 0 HB THR A 43 8.119 -6.293 -2.646 1.00 0.00 H new ATOM 0 HG1 THR A 43 7.790 -5.681 -4.766 1.00 0.00 H new ATOM 0 HG21 THR A 43 10.299 -7.350 -3.105 1.00 0.00 H new ATOM 0 HG22 THR A 43 9.266 -8.385 -2.091 1.00 0.00 H new ATOM 0 HG23 THR A 43 9.465 -8.749 -3.822 1.00 0.00 H new ATOM 669 N GLU A 44 6.456 -7.894 -0.996 1.00 0.00 N ATOM 670 CA GLU A 44 6.328 -8.480 0.333 1.00 0.00 C ATOM 671 C GLU A 44 5.100 -9.381 0.414 1.00 0.00 C ATOM 672 O GLU A 44 5.176 -10.513 0.894 1.00 0.00 O ATOM 673 CB GLU A 44 6.238 -7.380 1.393 1.00 0.00 C ATOM 674 CG GLU A 44 6.001 -7.908 2.798 1.00 0.00 C ATOM 675 CD GLU A 44 7.292 -8.220 3.530 1.00 0.00 C ATOM 676 OE1 GLU A 44 7.939 -9.230 3.185 1.00 0.00 O ATOM 677 OE2 GLU A 44 7.655 -7.454 4.447 1.00 0.00 O ATOM 0 H GLU A 44 6.270 -6.892 -1.035 1.00 0.00 H new ATOM 0 HA GLU A 44 7.214 -9.085 0.522 1.00 0.00 H new ATOM 0 HB2 GLU A 44 7.161 -6.800 1.382 1.00 0.00 H new ATOM 0 HB3 GLU A 44 5.430 -6.698 1.129 1.00 0.00 H new ATOM 0 HG2 GLU A 44 5.434 -7.172 3.368 1.00 0.00 H new ATOM 0 HG3 GLU A 44 5.391 -8.810 2.745 1.00 0.00 H new ATOM 684 N LEU A 45 3.967 -8.872 -0.058 1.00 0.00 N ATOM 685 CA LEU A 45 2.721 -9.629 -0.039 1.00 0.00 C ATOM 686 C LEU A 45 2.954 -11.072 -0.476 1.00 0.00 C ATOM 687 O LEU A 45 2.433 -12.008 0.131 1.00 0.00 O ATOM 688 CB LEU A 45 1.686 -8.969 -0.951 1.00 0.00 C ATOM 689 CG LEU A 45 0.839 -7.865 -0.317 1.00 0.00 C ATOM 690 CD1 LEU A 45 0.161 -7.028 -1.390 1.00 0.00 C ATOM 691 CD2 LEU A 45 -0.194 -8.462 0.628 1.00 0.00 C ATOM 0 H LEU A 45 3.886 -7.938 -0.459 1.00 0.00 H new ATOM 0 HA LEU A 45 2.344 -9.635 0.984 1.00 0.00 H new ATOM 0 HB2 LEU A 45 2.205 -8.551 -1.813 1.00 0.00 H new ATOM 0 HB3 LEU A 45 1.016 -9.743 -1.327 1.00 0.00 H new ATOM 0 HG LEU A 45 1.497 -7.215 0.259 1.00 0.00 H new ATOM 0 HD11 LEU A 45 -0.437 -6.248 -0.919 1.00 0.00 H new ATOM 0 HD12 LEU A 45 0.918 -6.570 -2.027 1.00 0.00 H new ATOM 0 HD13 LEU A 45 -0.485 -7.665 -1.994 1.00 0.00 H new ATOM 0 HD21 LEU A 45 -0.788 -7.662 1.070 1.00 0.00 H new ATOM 0 HD22 LEU A 45 -0.848 -9.135 0.074 1.00 0.00 H new ATOM 0 HD23 LEU A 45 0.313 -9.017 1.418 1.00 0.00 H new ATOM 703 N LEU A 46 3.741 -11.245 -1.532 1.00 0.00 N ATOM 704 CA LEU A 46 4.046 -12.574 -2.050 1.00 0.00 C ATOM 705 C LEU A 46 5.004 -13.313 -1.122 1.00 0.00 C ATOM 706 O LEU A 46 4.952 -14.538 -1.009 1.00 0.00 O ATOM 707 CB LEU A 46 4.652 -12.470 -3.451 1.00 0.00 C ATOM 708 CG LEU A 46 3.735 -11.912 -4.540 1.00 0.00 C ATOM 709 CD1 LEU A 46 4.553 -11.272 -5.650 1.00 0.00 C ATOM 710 CD2 LEU A 46 2.841 -13.010 -5.098 1.00 0.00 C ATOM 0 H LEU A 46 4.180 -10.481 -2.047 1.00 0.00 H new ATOM 0 HA LEU A 46 3.115 -13.139 -2.105 1.00 0.00 H new ATOM 0 HB2 LEU A 46 5.540 -11.841 -3.395 1.00 0.00 H new ATOM 0 HB3 LEU A 46 4.983 -13.463 -3.756 1.00 0.00 H new ATOM 0 HG LEU A 46 3.100 -11.145 -4.096 1.00 0.00 H new ATOM 0 HD11 LEU A 46 3.884 -10.881 -6.416 1.00 0.00 H new ATOM 0 HD12 LEU A 46 5.150 -10.458 -5.239 1.00 0.00 H new ATOM 0 HD13 LEU A 46 5.213 -12.018 -6.092 1.00 0.00 H new ATOM 0 HD21 LEU A 46 2.195 -12.595 -5.872 1.00 0.00 H new ATOM 0 HD22 LEU A 46 3.459 -13.800 -5.526 1.00 0.00 H new ATOM 0 HD23 LEU A 46 2.228 -13.423 -4.297 1.00 0.00 H new ATOM 722 N GLN A 47 5.877 -12.561 -0.460 1.00 0.00 N ATOM 723 CA GLN A 47 6.846 -13.146 0.460 1.00 0.00 C ATOM 724 C GLN A 47 6.144 -13.825 1.630 1.00 0.00 C ATOM 725 O GLN A 47 6.499 -14.939 2.019 1.00 0.00 O ATOM 726 CB GLN A 47 7.802 -12.070 0.978 1.00 0.00 C ATOM 727 CG GLN A 47 8.746 -11.531 -0.086 1.00 0.00 C ATOM 728 CD GLN A 47 9.943 -12.432 -0.314 1.00 0.00 C ATOM 729 OE1 GLN A 47 10.111 -13.445 0.365 1.00 0.00 O ATOM 730 NE2 GLN A 47 10.784 -12.067 -1.275 1.00 0.00 N ATOM 0 H GLN A 47 5.934 -11.546 -0.543 1.00 0.00 H new ATOM 0 HA GLN A 47 7.417 -13.899 -0.083 1.00 0.00 H new ATOM 0 HB2 GLN A 47 7.219 -11.244 1.387 1.00 0.00 H new ATOM 0 HB3 GLN A 47 8.390 -12.482 1.798 1.00 0.00 H new ATOM 0 HG2 GLN A 47 8.202 -11.412 -1.023 1.00 0.00 H new ATOM 0 HG3 GLN A 47 9.092 -10.541 0.209 1.00 0.00 H new ATOM 0 HE21 GLN A 47 10.606 -11.219 -1.814 1.00 0.00 H new ATOM 0 HE22 GLN A 47 11.608 -12.634 -1.474 1.00 0.00 H new