USER MOD reduce.3.24.130724 H: found=0, std=0, add=291, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 291 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 12 CYS SG : rot -70:sc= -10.6! USER MOD Single : A 14 THR OG1 : rot 180:sc= 0 USER MOD Single : A 15 THR OG1 : rot 86:sc= 0.0961 USER MOD Single : A 18 SER OG : rot 180:sc= 0 USER MOD Single : A 19 MET CE :methyl -165:sc= -2.2 (180deg=-2.41) USER MOD Single : A 22 SER OG : rot 180:sc= 0 USER MOD Single : A 25 GLN : amide:sc=-0.00471 X(o=-0.0047,f=0) USER MOD Single : A 28 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 33 THR OG1 : rot 176:sc= -0.534 USER MOD Single : A 34 ASN : amide:sc= -1.54 K(o=-1.5,f=0.24) USER MOD Single : A 35 ASN : amide:sc= -0.104 K(o=-0.1,f=-1.7!) USER MOD Single : A 36 SER OG : rot 150:sc= -0.0775 USER MOD Single : A 46 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 80 N PRO A 9 -10.136 -3.666 -2.849 1.00 0.00 N ATOM 81 CA PRO A 9 -10.441 -4.997 -2.353 1.00 0.00 C ATOM 82 C PRO A 9 -10.122 -5.112 -0.861 1.00 0.00 C ATOM 83 O PRO A 9 -8.978 -4.926 -0.451 1.00 0.00 O ATOM 84 CB PRO A 9 -9.610 -5.936 -3.212 1.00 0.00 C ATOM 85 CG PRO A 9 -8.526 -5.077 -3.842 1.00 0.00 C ATOM 86 CD PRO A 9 -8.916 -3.620 -3.649 1.00 0.00 C ATOM 0 HA PRO A 9 -11.500 -5.242 -2.428 1.00 0.00 H new ATOM 0 HB2 PRO A 9 -9.175 -6.734 -2.610 1.00 0.00 H new ATOM 0 HB3 PRO A 9 -10.224 -6.412 -3.976 1.00 0.00 H new ATOM 0 HG2 PRO A 9 -7.561 -5.279 -3.378 1.00 0.00 H new ATOM 0 HG3 PRO A 9 -8.424 -5.308 -4.902 1.00 0.00 H new ATOM 0 HD2 PRO A 9 -8.129 -3.064 -3.140 1.00 0.00 H new ATOM 0 HD3 PRO A 9 -9.088 -3.126 -4.605 1.00 0.00 H new ATOM 94 N GLU A 10 -11.155 -5.419 -0.090 1.00 0.00 N ATOM 95 CA GLU A 10 -11.000 -5.561 1.348 1.00 0.00 C ATOM 96 C GLU A 10 -9.982 -6.659 1.666 1.00 0.00 C ATOM 97 O GLU A 10 -8.983 -6.408 2.337 1.00 0.00 O ATOM 98 CB GLU A 10 -12.344 -5.849 2.019 1.00 0.00 C ATOM 99 CG GLU A 10 -13.019 -4.553 2.473 1.00 0.00 C ATOM 100 CD GLU A 10 -14.491 -4.526 2.057 1.00 0.00 C ATOM 101 OE1 GLU A 10 -14.742 -4.711 0.847 1.00 0.00 O ATOM 102 OE2 GLU A 10 -15.332 -4.322 2.959 1.00 0.00 O ATOM 0 H GLU A 10 -12.103 -5.573 -0.434 1.00 0.00 H new ATOM 0 HA GLU A 10 -10.626 -4.618 1.748 1.00 0.00 H new ATOM 0 HB2 GLU A 10 -12.996 -6.378 1.324 1.00 0.00 H new ATOM 0 HB3 GLU A 10 -12.193 -6.505 2.877 1.00 0.00 H new ATOM 0 HG2 GLU A 10 -12.942 -4.459 3.556 1.00 0.00 H new ATOM 0 HG3 GLU A 10 -12.500 -3.698 2.041 1.00 0.00 H new ATOM 109 N ASP A 11 -10.272 -7.852 1.168 1.00 0.00 N ATOM 110 CA ASP A 11 -9.395 -8.989 1.390 1.00 0.00 C ATOM 111 C ASP A 11 -7.939 -8.536 1.267 1.00 0.00 C ATOM 112 O ASP A 11 -7.138 -8.756 2.174 1.00 0.00 O ATOM 113 CB ASP A 11 -9.639 -10.084 0.351 1.00 0.00 C ATOM 114 CG ASP A 11 -9.086 -11.462 0.721 1.00 0.00 C ATOM 115 OD1 ASP A 11 -9.046 -11.750 1.937 1.00 0.00 O ATOM 116 OD2 ASP A 11 -8.715 -12.196 -0.220 1.00 0.00 O ATOM 0 H ASP A 11 -11.102 -8.056 0.611 1.00 0.00 H new ATOM 0 HA ASP A 11 -9.601 -9.384 2.385 1.00 0.00 H new ATOM 0 HB2 ASP A 11 -10.712 -10.173 0.184 1.00 0.00 H new ATOM 0 HB3 ASP A 11 -9.194 -9.773 -0.594 1.00 0.00 H new ATOM 121 N CYS A 12 -7.640 -7.911 0.137 1.00 0.00 N ATOM 122 CA CYS A 12 -6.295 -7.425 -0.116 1.00 0.00 C ATOM 123 C CYS A 12 -5.858 -6.576 1.079 1.00 0.00 C ATOM 124 O CYS A 12 -4.869 -6.890 1.740 1.00 0.00 O ATOM 125 CB CYS A 12 -6.213 -6.647 -1.430 1.00 0.00 C ATOM 126 SG CYS A 12 -4.503 -6.054 -1.701 1.00 0.00 S ATOM 0 H CYS A 12 -8.307 -7.730 -0.613 1.00 0.00 H new ATOM 0 HA CYS A 12 -5.615 -8.270 -0.227 1.00 0.00 H new ATOM 0 HB2 CYS A 12 -6.521 -7.284 -2.259 1.00 0.00 H new ATOM 0 HB3 CYS A 12 -6.900 -5.801 -1.405 1.00 0.00 H new ATOM 0 HG CYS A 12 -4.228 -5.115 -0.845 1.00 0.00 H new ATOM 132 N VAL A 13 -6.616 -5.517 1.320 1.00 0.00 N ATOM 133 CA VAL A 13 -6.320 -4.619 2.424 1.00 0.00 C ATOM 134 C VAL A 13 -5.954 -5.443 3.661 1.00 0.00 C ATOM 135 O VAL A 13 -4.888 -5.253 4.245 1.00 0.00 O ATOM 136 CB VAL A 13 -7.499 -3.675 2.662 1.00 0.00 C ATOM 137 CG1 VAL A 13 -7.315 -2.884 3.959 1.00 0.00 C ATOM 138 CG2 VAL A 13 -7.699 -2.736 1.471 1.00 0.00 C ATOM 0 H VAL A 13 -7.435 -5.260 0.770 1.00 0.00 H new ATOM 0 HA VAL A 13 -5.462 -3.991 2.186 1.00 0.00 H new ATOM 0 HB VAL A 13 -8.398 -4.282 2.764 1.00 0.00 H new ATOM 0 HG11 VAL A 13 -8.167 -2.220 4.104 1.00 0.00 H new ATOM 0 HG12 VAL A 13 -7.245 -3.575 4.800 1.00 0.00 H new ATOM 0 HG13 VAL A 13 -6.401 -2.293 3.898 1.00 0.00 H new ATOM 0 HG21 VAL A 13 -8.544 -2.075 1.666 1.00 0.00 H new ATOM 0 HG22 VAL A 13 -6.799 -2.140 1.323 1.00 0.00 H new ATOM 0 HG23 VAL A 13 -7.897 -3.323 0.574 1.00 0.00 H new ATOM 148 N THR A 14 -6.859 -6.340 4.023 1.00 0.00 N ATOM 149 CA THR A 14 -6.645 -7.193 5.180 1.00 0.00 C ATOM 150 C THR A 14 -5.276 -7.872 5.096 1.00 0.00 C ATOM 151 O THR A 14 -4.412 -7.641 5.941 1.00 0.00 O ATOM 152 CB THR A 14 -7.810 -8.182 5.260 1.00 0.00 C ATOM 153 OG1 THR A 14 -8.947 -7.361 5.510 1.00 0.00 O ATOM 154 CG2 THR A 14 -7.726 -9.088 6.490 1.00 0.00 C ATOM 0 H THR A 14 -7.742 -6.495 3.536 1.00 0.00 H new ATOM 0 HA THR A 14 -6.629 -6.612 6.102 1.00 0.00 H new ATOM 0 HB THR A 14 -7.828 -8.795 4.359 1.00 0.00 H new ATOM 0 HG1 THR A 14 -9.748 -7.922 5.575 1.00 0.00 H new ATOM 0 HG21 THR A 14 -8.576 -9.770 6.498 1.00 0.00 H new ATOM 0 HG22 THR A 14 -6.800 -9.662 6.456 1.00 0.00 H new ATOM 0 HG23 THR A 14 -7.742 -8.478 7.393 1.00 0.00 H new ATOM 162 N THR A 15 -5.122 -8.696 4.071 1.00 0.00 N ATOM 163 CA THR A 15 -3.873 -9.410 3.866 1.00 0.00 C ATOM 164 C THR A 15 -2.682 -8.507 4.197 1.00 0.00 C ATOM 165 O THR A 15 -1.950 -8.764 5.151 1.00 0.00 O ATOM 166 CB THR A 15 -3.857 -9.933 2.428 1.00 0.00 C ATOM 167 OG1 THR A 15 -4.882 -10.923 2.408 1.00 0.00 O ATOM 168 CG2 THR A 15 -2.581 -10.711 2.102 1.00 0.00 C ATOM 0 H THR A 15 -5.841 -8.886 3.373 1.00 0.00 H new ATOM 0 HA THR A 15 -3.791 -10.264 4.539 1.00 0.00 H new ATOM 0 HB THR A 15 -3.958 -9.097 1.736 1.00 0.00 H new ATOM 0 HG1 THR A 15 -5.745 -10.497 2.225 1.00 0.00 H new ATOM 0 HG21 THR A 15 -2.621 -11.060 1.070 1.00 0.00 H new ATOM 0 HG22 THR A 15 -1.715 -10.061 2.232 1.00 0.00 H new ATOM 0 HG23 THR A 15 -2.496 -11.567 2.771 1.00 0.00 H new ATOM 176 N ILE A 16 -2.526 -7.468 3.389 1.00 0.00 N ATOM 177 CA ILE A 16 -1.437 -6.526 3.584 1.00 0.00 C ATOM 178 C ILE A 16 -1.267 -6.253 5.080 1.00 0.00 C ATOM 179 O ILE A 16 -0.227 -6.566 5.657 1.00 0.00 O ATOM 180 CB ILE A 16 -1.665 -5.264 2.751 1.00 0.00 C ATOM 181 CG1 ILE A 16 -1.681 -5.589 1.256 1.00 0.00 C ATOM 182 CG2 ILE A 16 -0.633 -4.187 3.092 1.00 0.00 C ATOM 183 CD1 ILE A 16 -1.854 -4.320 0.420 1.00 0.00 C ATOM 0 H ILE A 16 -3.135 -7.258 2.598 1.00 0.00 H new ATOM 0 HA ILE A 16 -0.498 -6.950 3.228 1.00 0.00 H new ATOM 0 HB ILE A 16 -2.646 -4.861 3.004 1.00 0.00 H new ATOM 0 HG12 ILE A 16 -0.752 -6.087 0.979 1.00 0.00 H new ATOM 0 HG13 ILE A 16 -2.492 -6.284 1.040 1.00 0.00 H new ATOM 0 HG21 ILE A 16 -0.818 -3.301 2.485 1.00 0.00 H new ATOM 0 HG22 ILE A 16 -0.713 -3.928 4.148 1.00 0.00 H new ATOM 0 HG23 ILE A 16 0.369 -4.565 2.886 1.00 0.00 H new ATOM 0 HD11 ILE A 16 -1.862 -4.580 -0.639 1.00 0.00 H new ATOM 0 HD12 ILE A 16 -2.795 -3.837 0.682 1.00 0.00 H new ATOM 0 HD13 ILE A 16 -1.028 -3.637 0.620 1.00 0.00 H new ATOM 195 N VAL A 17 -2.304 -5.671 5.665 1.00 0.00 N ATOM 196 CA VAL A 17 -2.282 -5.352 7.082 1.00 0.00 C ATOM 197 C VAL A 17 -1.902 -6.603 7.876 1.00 0.00 C ATOM 198 O VAL A 17 -1.202 -6.514 8.884 1.00 0.00 O ATOM 199 CB VAL A 17 -3.628 -4.761 7.506 1.00 0.00 C ATOM 200 CG1 VAL A 17 -3.631 -4.420 8.998 1.00 0.00 C ATOM 201 CG2 VAL A 17 -3.978 -3.534 6.662 1.00 0.00 C ATOM 0 H VAL A 17 -3.165 -5.412 5.183 1.00 0.00 H new ATOM 0 HA VAL A 17 -1.528 -4.593 7.291 1.00 0.00 H new ATOM 0 HB VAL A 17 -4.395 -5.516 7.333 1.00 0.00 H new ATOM 0 HG11 VAL A 17 -4.599 -4.002 9.274 1.00 0.00 H new ATOM 0 HG12 VAL A 17 -3.448 -5.324 9.578 1.00 0.00 H new ATOM 0 HG13 VAL A 17 -2.848 -3.691 9.206 1.00 0.00 H new ATOM 0 HG21 VAL A 17 -4.939 -3.133 6.984 1.00 0.00 H new ATOM 0 HG22 VAL A 17 -3.207 -2.774 6.788 1.00 0.00 H new ATOM 0 HG23 VAL A 17 -4.037 -3.820 5.612 1.00 0.00 H new ATOM 211 N SER A 18 -2.380 -7.740 7.393 1.00 0.00 N ATOM 212 CA SER A 18 -2.099 -9.008 8.045 1.00 0.00 C ATOM 213 C SER A 18 -0.589 -9.185 8.216 1.00 0.00 C ATOM 214 O SER A 18 -0.134 -9.727 9.222 1.00 0.00 O ATOM 215 CB SER A 18 -2.683 -10.178 7.251 1.00 0.00 C ATOM 216 OG SER A 18 -3.071 -11.257 8.097 1.00 0.00 O ATOM 0 H SER A 18 -2.961 -7.810 6.557 1.00 0.00 H new ATOM 0 HA SER A 18 -2.572 -8.999 9.027 1.00 0.00 H new ATOM 0 HB2 SER A 18 -3.547 -9.835 6.682 1.00 0.00 H new ATOM 0 HB3 SER A 18 -1.946 -10.530 6.529 1.00 0.00 H new ATOM 0 HG SER A 18 -3.440 -11.983 7.552 1.00 0.00 H new ATOM 222 N MET A 19 0.147 -8.716 7.219 1.00 0.00 N ATOM 223 CA MET A 19 1.596 -8.816 7.247 1.00 0.00 C ATOM 224 C MET A 19 2.185 -7.938 8.353 1.00 0.00 C ATOM 225 O MET A 19 3.269 -8.218 8.862 1.00 0.00 O ATOM 226 CB MET A 19 2.164 -8.382 5.894 1.00 0.00 C ATOM 227 CG MET A 19 1.306 -8.912 4.743 1.00 0.00 C ATOM 228 SD MET A 19 2.352 -9.507 3.425 1.00 0.00 S ATOM 229 CE MET A 19 1.670 -8.593 2.052 1.00 0.00 C ATOM 0 H MET A 19 -0.233 -8.266 6.387 1.00 0.00 H new ATOM 0 HA MET A 19 1.866 -9.853 7.449 1.00 0.00 H new ATOM 0 HB2 MET A 19 2.210 -7.294 5.847 1.00 0.00 H new ATOM 0 HB3 MET A 19 3.185 -8.749 5.790 1.00 0.00 H new ATOM 0 HG2 MET A 19 0.662 -9.717 5.099 1.00 0.00 H new ATOM 0 HG3 MET A 19 0.653 -8.122 4.372 1.00 0.00 H new ATOM 0 HE1 MET A 19 2.017 -9.030 1.116 1.00 0.00 H new ATOM 0 HE2 MET A 19 0.582 -8.636 2.091 1.00 0.00 H new ATOM 0 HE3 MET A 19 1.994 -7.554 2.109 1.00 0.00 H new ATOM 239 N GLY A 20 1.444 -6.893 8.692 1.00 0.00 N ATOM 240 CA GLY A 20 1.879 -5.973 9.729 1.00 0.00 C ATOM 241 C GLY A 20 2.202 -4.598 9.141 1.00 0.00 C ATOM 242 O GLY A 20 3.089 -3.901 9.632 1.00 0.00 O ATOM 0 H GLY A 20 0.546 -6.663 8.267 1.00 0.00 H new ATOM 0 HA2 GLY A 20 1.099 -5.876 10.484 1.00 0.00 H new ATOM 0 HA3 GLY A 20 2.760 -6.374 10.230 1.00 0.00 H new ATOM 246 N PHE A 21 1.465 -4.248 8.097 1.00 0.00 N ATOM 247 CA PHE A 21 1.662 -2.969 7.436 1.00 0.00 C ATOM 248 C PHE A 21 0.582 -1.967 7.848 1.00 0.00 C ATOM 249 O PHE A 21 -0.389 -2.333 8.509 1.00 0.00 O ATOM 250 CB PHE A 21 1.559 -3.222 5.931 1.00 0.00 C ATOM 251 CG PHE A 21 2.758 -3.968 5.341 1.00 0.00 C ATOM 252 CD1 PHE A 21 3.986 -3.384 5.336 1.00 0.00 C ATOM 253 CD2 PHE A 21 2.595 -5.214 4.822 1.00 0.00 C ATOM 254 CE1 PHE A 21 5.099 -4.075 4.789 1.00 0.00 C ATOM 255 CE2 PHE A 21 3.708 -5.906 4.275 1.00 0.00 C ATOM 256 CZ PHE A 21 4.936 -5.322 4.270 1.00 0.00 C ATOM 0 H PHE A 21 0.730 -4.828 7.692 1.00 0.00 H new ATOM 0 HA PHE A 21 2.631 -2.553 7.713 1.00 0.00 H new ATOM 0 HB2 PHE A 21 0.654 -3.795 5.731 1.00 0.00 H new ATOM 0 HB3 PHE A 21 1.451 -2.266 5.419 1.00 0.00 H new ATOM 0 HD1 PHE A 21 4.115 -2.394 5.748 1.00 0.00 H new ATOM 0 HD2 PHE A 21 1.619 -5.677 4.826 1.00 0.00 H new ATOM 0 HE1 PHE A 21 6.074 -3.611 4.785 1.00 0.00 H new ATOM 0 HE2 PHE A 21 3.579 -6.896 3.863 1.00 0.00 H new ATOM 0 HZ PHE A 21 5.782 -5.848 3.854 1.00 0.00 H new ATOM 266 N SER A 22 0.788 -0.723 7.442 1.00 0.00 N ATOM 267 CA SER A 22 -0.157 0.334 7.760 1.00 0.00 C ATOM 268 C SER A 22 -1.365 0.257 6.825 1.00 0.00 C ATOM 269 O SER A 22 -1.211 0.045 5.623 1.00 0.00 O ATOM 270 CB SER A 22 0.504 1.711 7.661 1.00 0.00 C ATOM 271 OG SER A 22 1.830 1.706 8.182 1.00 0.00 O ATOM 0 H SER A 22 1.595 -0.423 6.896 1.00 0.00 H new ATOM 0 HA SER A 22 -0.493 0.194 8.788 1.00 0.00 H new ATOM 0 HB2 SER A 22 0.525 2.029 6.619 1.00 0.00 H new ATOM 0 HB3 SER A 22 -0.096 2.441 8.204 1.00 0.00 H new ATOM 0 HG SER A 22 2.218 2.602 8.099 1.00 0.00 H new ATOM 277 N ARG A 23 -2.540 0.432 7.412 1.00 0.00 N ATOM 278 CA ARG A 23 -3.773 0.384 6.646 1.00 0.00 C ATOM 279 C ARG A 23 -3.734 1.411 5.511 1.00 0.00 C ATOM 280 O ARG A 23 -4.218 1.145 4.412 1.00 0.00 O ATOM 281 CB ARG A 23 -4.986 0.664 7.536 1.00 0.00 C ATOM 282 CG ARG A 23 -4.777 1.934 8.363 1.00 0.00 C ATOM 283 CD ARG A 23 -5.658 3.074 7.850 1.00 0.00 C ATOM 284 NE ARG A 23 -7.059 2.864 8.278 1.00 0.00 N ATOM 285 CZ ARG A 23 -8.002 3.815 8.258 1.00 0.00 C ATOM 286 NH1 ARG A 23 -7.699 5.049 7.832 1.00 0.00 N ATOM 287 NH2 ARG A 23 -9.247 3.534 8.665 1.00 0.00 N ATOM 0 H ARG A 23 -2.664 0.607 8.409 1.00 0.00 H new ATOM 0 HA ARG A 23 -3.866 -0.619 6.230 1.00 0.00 H new ATOM 0 HB2 ARG A 23 -5.878 0.770 6.919 1.00 0.00 H new ATOM 0 HB3 ARG A 23 -5.157 -0.183 8.200 1.00 0.00 H new ATOM 0 HG2 ARG A 23 -5.009 1.733 9.409 1.00 0.00 H new ATOM 0 HG3 ARG A 23 -3.729 2.232 8.320 1.00 0.00 H new ATOM 0 HD2 ARG A 23 -5.292 4.027 8.231 1.00 0.00 H new ATOM 0 HD3 ARG A 23 -5.605 3.124 6.762 1.00 0.00 H new ATOM 0 HE ARG A 23 -7.323 1.936 8.609 1.00 0.00 H new ATOM 0 HH11 ARG A 23 -6.751 5.263 7.523 1.00 0.00 H new ATOM 0 HH12 ARG A 23 -8.417 5.774 7.816 1.00 0.00 H new ATOM 0 HH21 ARG A 23 -9.477 2.595 8.990 1.00 0.00 H new ATOM 0 HH22 ARG A 23 -9.964 4.259 8.649 1.00 0.00 H new ATOM 301 N ASP A 24 -3.153 2.561 5.818 1.00 0.00 N ATOM 302 CA ASP A 24 -3.045 3.629 4.838 1.00 0.00 C ATOM 303 C ASP A 24 -2.209 3.144 3.652 1.00 0.00 C ATOM 304 O ASP A 24 -2.580 3.355 2.499 1.00 0.00 O ATOM 305 CB ASP A 24 -2.352 4.855 5.435 1.00 0.00 C ATOM 306 CG ASP A 24 -3.241 5.738 6.312 1.00 0.00 C ATOM 307 OD1 ASP A 24 -4.131 6.400 5.735 1.00 0.00 O ATOM 308 OD2 ASP A 24 -3.012 5.731 7.541 1.00 0.00 O ATOM 0 H ASP A 24 -2.752 2.777 6.731 1.00 0.00 H new ATOM 0 HA ASP A 24 -4.052 3.901 4.523 1.00 0.00 H new ATOM 0 HB2 ASP A 24 -1.501 4.520 6.028 1.00 0.00 H new ATOM 0 HB3 ASP A 24 -1.954 5.461 4.621 1.00 0.00 H new ATOM 313 N GLN A 25 -1.096 2.502 3.977 1.00 0.00 N ATOM 314 CA GLN A 25 -0.204 1.985 2.953 1.00 0.00 C ATOM 315 C GLN A 25 -0.974 1.087 1.982 1.00 0.00 C ATOM 316 O GLN A 25 -1.007 1.349 0.781 1.00 0.00 O ATOM 317 CB GLN A 25 0.972 1.233 3.578 1.00 0.00 C ATOM 318 CG GLN A 25 1.959 2.205 4.230 1.00 0.00 C ATOM 319 CD GLN A 25 3.342 2.098 3.583 1.00 0.00 C ATOM 320 OE1 GLN A 25 4.077 1.145 3.782 1.00 0.00 O ATOM 321 NE2 GLN A 25 3.653 3.126 2.799 1.00 0.00 N ATOM 0 H GLN A 25 -0.792 2.328 4.935 1.00 0.00 H new ATOM 0 HA GLN A 25 0.202 2.828 2.394 1.00 0.00 H new ATOM 0 HB2 GLN A 25 0.603 0.529 4.324 1.00 0.00 H new ATOM 0 HB3 GLN A 25 1.483 0.649 2.813 1.00 0.00 H new ATOM 0 HG2 GLN A 25 1.587 3.225 4.135 1.00 0.00 H new ATOM 0 HG3 GLN A 25 2.035 1.991 5.296 1.00 0.00 H new ATOM 0 HE21 GLN A 25 2.991 3.892 2.676 1.00 0.00 H new ATOM 0 HE22 GLN A 25 4.554 3.148 2.321 1.00 0.00 H new ATOM 330 N ALA A 26 -1.575 0.046 2.540 1.00 0.00 N ATOM 331 CA ALA A 26 -2.343 -0.892 1.739 1.00 0.00 C ATOM 332 C ALA A 26 -3.226 -0.116 0.759 1.00 0.00 C ATOM 333 O ALA A 26 -3.166 -0.342 -0.449 1.00 0.00 O ATOM 334 CB ALA A 26 -3.156 -1.804 2.660 1.00 0.00 C ATOM 0 H ALA A 26 -1.546 -0.168 3.537 1.00 0.00 H new ATOM 0 HA ALA A 26 -1.680 -1.528 1.153 1.00 0.00 H new ATOM 0 HB1 ALA A 26 -3.732 -2.508 2.059 1.00 0.00 H new ATOM 0 HB2 ALA A 26 -2.481 -2.354 3.315 1.00 0.00 H new ATOM 0 HB3 ALA A 26 -3.835 -1.201 3.263 1.00 0.00 H new ATOM 340 N LEU A 27 -4.025 0.782 1.316 1.00 0.00 N ATOM 341 CA LEU A 27 -4.919 1.592 0.506 1.00 0.00 C ATOM 342 C LEU A 27 -4.120 2.262 -0.613 1.00 0.00 C ATOM 343 O LEU A 27 -4.356 1.999 -1.792 1.00 0.00 O ATOM 344 CB LEU A 27 -5.692 2.578 1.385 1.00 0.00 C ATOM 345 CG LEU A 27 -6.983 2.048 2.012 1.00 0.00 C ATOM 346 CD1 LEU A 27 -7.393 2.892 3.220 1.00 0.00 C ATOM 347 CD2 LEU A 27 -8.101 1.957 0.971 1.00 0.00 C ATOM 0 H LEU A 27 -4.072 0.967 2.318 1.00 0.00 H new ATOM 0 HA LEU A 27 -5.673 0.966 0.029 1.00 0.00 H new ATOM 0 HB2 LEU A 27 -5.033 2.913 2.186 1.00 0.00 H new ATOM 0 HB3 LEU A 27 -5.936 3.455 0.785 1.00 0.00 H new ATOM 0 HG LEU A 27 -6.796 1.037 2.374 1.00 0.00 H new ATOM 0 HD11 LEU A 27 -8.314 2.494 3.647 1.00 0.00 H new ATOM 0 HD12 LEU A 27 -6.603 2.862 3.970 1.00 0.00 H new ATOM 0 HD13 LEU A 27 -7.555 3.923 2.905 1.00 0.00 H new ATOM 0 HD21 LEU A 27 -9.007 1.578 1.443 1.00 0.00 H new ATOM 0 HD22 LEU A 27 -8.294 2.947 0.557 1.00 0.00 H new ATOM 0 HD23 LEU A 27 -7.799 1.282 0.170 1.00 0.00 H new ATOM 359 N LYS A 28 -3.192 3.114 -0.206 1.00 0.00 N ATOM 360 CA LYS A 28 -2.357 3.824 -1.160 1.00 0.00 C ATOM 361 C LYS A 28 -1.797 2.829 -2.180 1.00 0.00 C ATOM 362 O LYS A 28 -2.054 2.952 -3.376 1.00 0.00 O ATOM 363 CB LYS A 28 -1.279 4.630 -0.433 1.00 0.00 C ATOM 364 CG LYS A 28 -1.412 6.124 -0.739 1.00 0.00 C ATOM 365 CD LYS A 28 -0.412 6.942 0.081 1.00 0.00 C ATOM 366 CE LYS A 28 -0.037 8.236 -0.646 1.00 0.00 C ATOM 367 NZ LYS A 28 0.965 8.996 0.134 1.00 0.00 N ATOM 0 H LYS A 28 -2.999 3.329 0.772 1.00 0.00 H new ATOM 0 HA LYS A 28 -2.948 4.553 -1.715 1.00 0.00 H new ATOM 0 HB2 LYS A 28 -1.360 4.467 0.642 1.00 0.00 H new ATOM 0 HB3 LYS A 28 -0.292 4.280 -0.735 1.00 0.00 H new ATOM 0 HG2 LYS A 28 -1.245 6.298 -1.802 1.00 0.00 H new ATOM 0 HG3 LYS A 28 -2.427 6.455 -0.518 1.00 0.00 H new ATOM 0 HD2 LYS A 28 -0.842 7.179 1.054 1.00 0.00 H new ATOM 0 HD3 LYS A 28 0.485 6.350 0.264 1.00 0.00 H new ATOM 0 HE2 LYS A 28 0.362 8.003 -1.633 1.00 0.00 H new ATOM 0 HE3 LYS A 28 -0.927 8.846 -0.798 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 1.209 9.871 -0.373 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 0.571 9.234 1.067 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 1.821 8.418 0.257 1.00 0.00 H new ATOM 381 N ALA A 29 -1.043 1.868 -1.668 1.00 0.00 N ATOM 382 CA ALA A 29 -0.445 0.853 -2.520 1.00 0.00 C ATOM 383 C ALA A 29 -1.461 0.420 -3.579 1.00 0.00 C ATOM 384 O ALA A 29 -1.264 0.663 -4.769 1.00 0.00 O ATOM 385 CB ALA A 29 0.035 -0.317 -1.659 1.00 0.00 C ATOM 0 H ALA A 29 -0.832 1.770 -0.675 1.00 0.00 H new ATOM 0 HA ALA A 29 0.425 1.252 -3.042 1.00 0.00 H new ATOM 0 HB1 ALA A 29 0.483 -1.078 -2.297 1.00 0.00 H new ATOM 0 HB2 ALA A 29 0.776 0.038 -0.943 1.00 0.00 H new ATOM 0 HB3 ALA A 29 -0.812 -0.746 -1.123 1.00 0.00 H new ATOM 391 N LEU A 30 -2.524 -0.215 -3.109 1.00 0.00 N ATOM 392 CA LEU A 30 -3.571 -0.685 -4.001 1.00 0.00 C ATOM 393 C LEU A 30 -3.842 0.379 -5.067 1.00 0.00 C ATOM 394 O LEU A 30 -3.558 0.168 -6.245 1.00 0.00 O ATOM 395 CB LEU A 30 -4.813 -1.087 -3.204 1.00 0.00 C ATOM 396 CG LEU A 30 -4.741 -2.436 -2.484 1.00 0.00 C ATOM 397 CD1 LEU A 30 -5.984 -2.665 -1.623 1.00 0.00 C ATOM 398 CD2 LEU A 30 -4.514 -3.576 -3.479 1.00 0.00 C ATOM 0 H LEU A 30 -2.683 -0.415 -2.122 1.00 0.00 H new ATOM 0 HA LEU A 30 -3.250 -1.586 -4.524 1.00 0.00 H new ATOM 0 HB2 LEU A 30 -5.011 -0.312 -2.463 1.00 0.00 H new ATOM 0 HB3 LEU A 30 -5.666 -1.105 -3.883 1.00 0.00 H new ATOM 0 HG LEU A 30 -3.883 -2.420 -1.812 1.00 0.00 H new ATOM 0 HD11 LEU A 30 -5.907 -3.630 -1.123 1.00 0.00 H new ATOM 0 HD12 LEU A 30 -6.060 -1.874 -0.877 1.00 0.00 H new ATOM 0 HD13 LEU A 30 -6.872 -2.654 -2.255 1.00 0.00 H new ATOM 0 HD21 LEU A 30 -4.467 -4.523 -2.942 1.00 0.00 H new ATOM 0 HD22 LEU A 30 -5.337 -3.605 -4.194 1.00 0.00 H new ATOM 0 HD23 LEU A 30 -3.577 -3.413 -4.011 1.00 0.00 H new ATOM 410 N ARG A 31 -4.388 1.498 -4.615 1.00 0.00 N ATOM 411 CA ARG A 31 -4.700 2.595 -5.515 1.00 0.00 C ATOM 412 C ARG A 31 -3.522 2.863 -6.453 1.00 0.00 C ATOM 413 O ARG A 31 -3.716 3.157 -7.632 1.00 0.00 O ATOM 414 CB ARG A 31 -5.024 3.872 -4.736 1.00 0.00 C ATOM 415 CG ARG A 31 -6.419 4.391 -5.090 1.00 0.00 C ATOM 416 CD ARG A 31 -6.676 5.755 -4.447 1.00 0.00 C ATOM 417 NE ARG A 31 -7.985 6.284 -4.889 1.00 0.00 N ATOM 418 CZ ARG A 31 -8.182 6.933 -6.044 1.00 0.00 C ATOM 419 NH1 ARG A 31 -7.155 7.136 -6.881 1.00 0.00 N ATOM 420 NH2 ARG A 31 -9.405 7.378 -6.363 1.00 0.00 N ATOM 0 H ARG A 31 -4.622 1.669 -3.637 1.00 0.00 H new ATOM 0 HA ARG A 31 -5.575 2.307 -6.098 1.00 0.00 H new ATOM 0 HB2 ARG A 31 -4.967 3.674 -3.666 1.00 0.00 H new ATOM 0 HB3 ARG A 31 -4.280 4.637 -4.959 1.00 0.00 H new ATOM 0 HG2 ARG A 31 -6.517 4.471 -6.173 1.00 0.00 H new ATOM 0 HG3 ARG A 31 -7.172 3.679 -4.753 1.00 0.00 H new ATOM 0 HD2 ARG A 31 -6.659 5.663 -3.361 1.00 0.00 H new ATOM 0 HD3 ARG A 31 -5.882 6.450 -4.720 1.00 0.00 H new ATOM 0 HE ARG A 31 -8.788 6.146 -4.276 1.00 0.00 H new ATOM 0 HH11 ARG A 31 -6.224 6.796 -6.638 1.00 0.00 H new ATOM 0 HH12 ARG A 31 -7.304 7.630 -7.761 1.00 0.00 H new ATOM 0 HH21 ARG A 31 -10.186 7.223 -5.726 1.00 0.00 H new ATOM 0 HH22 ARG A 31 -9.555 7.872 -7.243 1.00 0.00 H new ATOM 434 N ALA A 32 -2.325 2.753 -5.895 1.00 0.00 N ATOM 435 CA ALA A 32 -1.115 2.980 -6.668 1.00 0.00 C ATOM 436 C ALA A 32 -0.971 1.877 -7.718 1.00 0.00 C ATOM 437 O ALA A 32 -0.684 2.156 -8.881 1.00 0.00 O ATOM 438 CB ALA A 32 0.088 3.048 -5.725 1.00 0.00 C ATOM 0 H ALA A 32 -2.167 2.510 -4.917 1.00 0.00 H new ATOM 0 HA ALA A 32 -1.170 3.932 -7.196 1.00 0.00 H new ATOM 0 HB1 ALA A 32 0.995 3.218 -6.304 1.00 0.00 H new ATOM 0 HB2 ALA A 32 -0.050 3.866 -5.018 1.00 0.00 H new ATOM 0 HB3 ALA A 32 0.177 2.108 -5.180 1.00 0.00 H new ATOM 444 N THR A 33 -1.178 0.647 -7.271 1.00 0.00 N ATOM 445 CA THR A 33 -1.075 -0.499 -8.158 1.00 0.00 C ATOM 446 C THR A 33 -2.425 -0.785 -8.818 1.00 0.00 C ATOM 447 O THR A 33 -2.814 -1.942 -8.968 1.00 0.00 O ATOM 448 CB THR A 33 -0.534 -1.677 -7.346 1.00 0.00 C ATOM 449 OG1 THR A 33 -1.664 -2.144 -6.615 1.00 0.00 O ATOM 450 CG2 THR A 33 0.454 -1.238 -6.264 1.00 0.00 C ATOM 0 H THR A 33 -1.417 0.419 -6.306 1.00 0.00 H new ATOM 0 HA THR A 33 -0.383 -0.305 -8.977 1.00 0.00 H new ATOM 0 HB THR A 33 -0.047 -2.386 -8.016 1.00 0.00 H new ATOM 0 HG1 THR A 33 -1.418 -2.947 -6.110 1.00 0.00 H new ATOM 0 HG21 THR A 33 0.807 -2.112 -5.717 1.00 0.00 H new ATOM 0 HG22 THR A 33 1.301 -0.733 -6.728 1.00 0.00 H new ATOM 0 HG23 THR A 33 -0.042 -0.555 -5.574 1.00 0.00 H new ATOM 458 N ASN A 34 -3.103 0.289 -9.196 1.00 0.00 N ATOM 459 CA ASN A 34 -4.401 0.168 -9.837 1.00 0.00 C ATOM 460 C ASN A 34 -5.205 -0.936 -9.147 1.00 0.00 C ATOM 461 O ASN A 34 -5.766 -1.807 -9.809 1.00 0.00 O ATOM 462 CB ASN A 34 -4.254 -0.208 -11.313 1.00 0.00 C ATOM 463 CG ASN A 34 -5.578 -0.030 -12.059 1.00 0.00 C ATOM 464 OD1 ASN A 34 -6.579 -0.657 -11.756 1.00 0.00 O ATOM 465 ND2 ASN A 34 -5.526 0.857 -13.048 1.00 0.00 N ATOM 0 H ASN A 34 -2.777 1.247 -9.070 1.00 0.00 H new ATOM 0 HA ASN A 34 -4.906 1.131 -9.758 1.00 0.00 H new ATOM 0 HB2 ASN A 34 -3.486 0.412 -11.775 1.00 0.00 H new ATOM 0 HB3 ASN A 34 -3.921 -1.243 -11.397 1.00 0.00 H new ATOM 0 HD21 ASN A 34 -6.358 1.047 -13.607 1.00 0.00 H new ATOM 0 HD22 ASN A 34 -4.654 1.347 -13.248 1.00 0.00 H new ATOM 472 N ASN A 35 -5.235 -0.862 -7.824 1.00 0.00 N ATOM 473 CA ASN A 35 -5.961 -1.844 -7.036 1.00 0.00 C ATOM 474 C ASN A 35 -5.410 -3.239 -7.335 1.00 0.00 C ATOM 475 O ASN A 35 -6.073 -4.046 -7.986 1.00 0.00 O ATOM 476 CB ASN A 35 -7.451 -1.838 -7.387 1.00 0.00 C ATOM 477 CG ASN A 35 -8.213 -0.828 -6.527 1.00 0.00 C ATOM 478 OD1 ASN A 35 -7.643 -0.084 -5.746 1.00 0.00 O ATOM 479 ND2 ASN A 35 -9.529 -0.844 -6.713 1.00 0.00 N ATOM 0 H ASN A 35 -4.768 -0.138 -7.278 1.00 0.00 H new ATOM 0 HA ASN A 35 -5.837 -1.591 -5.983 1.00 0.00 H new ATOM 0 HB2 ASN A 35 -7.579 -1.593 -8.441 1.00 0.00 H new ATOM 0 HB3 ASN A 35 -7.867 -2.834 -7.239 1.00 0.00 H new ATOM 0 HD21 ASN A 35 -10.126 -0.207 -6.186 1.00 0.00 H new ATOM 0 HD22 ASN A 35 -9.941 -1.493 -7.383 1.00 0.00 H new ATOM 486 N SER A 36 -4.203 -3.481 -6.846 1.00 0.00 N ATOM 487 CA SER A 36 -3.556 -4.766 -7.053 1.00 0.00 C ATOM 488 C SER A 36 -2.899 -5.235 -5.753 1.00 0.00 C ATOM 489 O SER A 36 -2.347 -4.429 -5.005 1.00 0.00 O ATOM 490 CB SER A 36 -2.517 -4.685 -8.173 1.00 0.00 C ATOM 491 OG SER A 36 -1.796 -5.905 -8.322 1.00 0.00 O ATOM 0 H SER A 36 -3.656 -2.810 -6.307 1.00 0.00 H new ATOM 0 HA SER A 36 -4.316 -5.488 -7.351 1.00 0.00 H new ATOM 0 HB2 SER A 36 -3.014 -4.441 -9.112 1.00 0.00 H new ATOM 0 HB3 SER A 36 -1.819 -3.875 -7.962 1.00 0.00 H new ATOM 0 HG SER A 36 -1.525 -6.012 -9.258 1.00 0.00 H new ATOM 497 N LEU A 37 -2.979 -6.538 -5.524 1.00 0.00 N ATOM 498 CA LEU A 37 -2.399 -7.125 -4.328 1.00 0.00 C ATOM 499 C LEU A 37 -0.916 -7.410 -4.573 1.00 0.00 C ATOM 500 O LEU A 37 -0.052 -6.833 -3.915 1.00 0.00 O ATOM 501 CB LEU A 37 -3.198 -8.354 -3.893 1.00 0.00 C ATOM 502 CG LEU A 37 -2.538 -9.245 -2.838 1.00 0.00 C ATOM 503 CD1 LEU A 37 -2.528 -8.560 -1.470 1.00 0.00 C ATOM 504 CD2 LEU A 37 -3.206 -10.620 -2.786 1.00 0.00 C ATOM 0 H LEU A 37 -3.437 -7.204 -6.147 1.00 0.00 H new ATOM 0 HA LEU A 37 -2.456 -6.425 -3.494 1.00 0.00 H new ATOM 0 HB2 LEU A 37 -4.160 -8.019 -3.506 1.00 0.00 H new ATOM 0 HB3 LEU A 37 -3.403 -8.960 -4.775 1.00 0.00 H new ATOM 0 HG LEU A 37 -1.499 -9.403 -3.126 1.00 0.00 H new ATOM 0 HD11 LEU A 37 -2.054 -9.215 -0.739 1.00 0.00 H new ATOM 0 HD12 LEU A 37 -1.971 -7.625 -1.535 1.00 0.00 H new ATOM 0 HD13 LEU A 37 -3.552 -8.352 -1.160 1.00 0.00 H new ATOM 0 HD21 LEU A 37 -2.718 -11.233 -2.028 1.00 0.00 H new ATOM 0 HD22 LEU A 37 -4.260 -10.503 -2.534 1.00 0.00 H new ATOM 0 HD23 LEU A 37 -3.117 -11.105 -3.758 1.00 0.00 H new ATOM 516 N GLU A 38 -0.666 -8.301 -5.521 1.00 0.00 N ATOM 517 CA GLU A 38 0.697 -8.671 -5.861 1.00 0.00 C ATOM 518 C GLU A 38 1.569 -7.420 -5.992 1.00 0.00 C ATOM 519 O GLU A 38 2.543 -7.259 -5.259 1.00 0.00 O ATOM 520 CB GLU A 38 0.736 -9.503 -7.145 1.00 0.00 C ATOM 521 CG GLU A 38 2.134 -10.076 -7.384 1.00 0.00 C ATOM 522 CD GLU A 38 2.502 -10.022 -8.869 1.00 0.00 C ATOM 523 OE1 GLU A 38 1.727 -10.593 -9.666 1.00 0.00 O ATOM 524 OE2 GLU A 38 3.549 -9.411 -9.172 1.00 0.00 O ATOM 0 H GLU A 38 -1.385 -8.778 -6.065 1.00 0.00 H new ATOM 0 HA GLU A 38 1.097 -9.287 -5.056 1.00 0.00 H new ATOM 0 HB2 GLU A 38 0.012 -10.316 -7.078 1.00 0.00 H new ATOM 0 HB3 GLU A 38 0.443 -8.884 -7.993 1.00 0.00 H new ATOM 0 HG2 GLU A 38 2.866 -9.514 -6.804 1.00 0.00 H new ATOM 0 HG3 GLU A 38 2.173 -11.107 -7.033 1.00 0.00 H new ATOM 531 N ARG A 39 1.187 -6.567 -6.930 1.00 0.00 N ATOM 532 CA ARG A 39 1.922 -5.336 -7.166 1.00 0.00 C ATOM 533 C ARG A 39 2.050 -4.537 -5.868 1.00 0.00 C ATOM 534 O ARG A 39 3.149 -4.136 -5.487 1.00 0.00 O ATOM 535 CB ARG A 39 1.226 -4.473 -8.221 1.00 0.00 C ATOM 536 CG ARG A 39 1.434 -5.048 -9.624 1.00 0.00 C ATOM 537 CD ARG A 39 2.068 -4.012 -10.553 1.00 0.00 C ATOM 538 NE ARG A 39 3.473 -4.380 -10.838 1.00 0.00 N ATOM 539 CZ ARG A 39 4.293 -3.666 -11.620 1.00 0.00 C ATOM 540 NH1 ARG A 39 3.854 -2.540 -12.200 1.00 0.00 N ATOM 541 NH2 ARG A 39 5.553 -4.076 -11.822 1.00 0.00 N ATOM 0 H ARG A 39 0.378 -6.704 -7.536 1.00 0.00 H new ATOM 0 HA ARG A 39 2.913 -5.606 -7.530 1.00 0.00 H new ATOM 0 HB2 ARG A 39 0.160 -4.415 -8.002 1.00 0.00 H new ATOM 0 HB3 ARG A 39 1.616 -3.456 -8.179 1.00 0.00 H new ATOM 0 HG2 ARG A 39 2.072 -5.930 -9.568 1.00 0.00 H new ATOM 0 HG3 ARG A 39 0.477 -5.372 -10.034 1.00 0.00 H new ATOM 0 HD2 ARG A 39 1.503 -3.952 -11.483 1.00 0.00 H new ATOM 0 HD3 ARG A 39 2.028 -3.025 -10.092 1.00 0.00 H new ATOM 0 HE ARG A 39 3.840 -5.231 -10.412 1.00 0.00 H new ATOM 0 HH11 ARG A 39 2.896 -2.227 -12.046 1.00 0.00 H new ATOM 0 HH12 ARG A 39 4.478 -1.996 -12.796 1.00 0.00 H new ATOM 0 HH21 ARG A 39 5.888 -4.932 -11.380 1.00 0.00 H new ATOM 0 HH22 ARG A 39 6.177 -3.532 -12.418 1.00 0.00 H new ATOM 555 N ALA A 40 0.911 -4.330 -5.223 1.00 0.00 N ATOM 556 CA ALA A 40 0.882 -3.586 -3.975 1.00 0.00 C ATOM 557 C ALA A 40 2.059 -4.022 -3.099 1.00 0.00 C ATOM 558 O ALA A 40 2.940 -3.219 -2.794 1.00 0.00 O ATOM 559 CB ALA A 40 -0.467 -3.798 -3.285 1.00 0.00 C ATOM 0 H ALA A 40 0.002 -4.665 -5.541 1.00 0.00 H new ATOM 0 HA ALA A 40 0.988 -2.518 -4.163 1.00 0.00 H new ATOM 0 HB1 ALA A 40 -0.489 -3.240 -2.349 1.00 0.00 H new ATOM 0 HB2 ALA A 40 -1.268 -3.446 -3.936 1.00 0.00 H new ATOM 0 HB3 ALA A 40 -0.607 -4.859 -3.078 1.00 0.00 H new ATOM 565 N VAL A 41 2.036 -5.291 -2.720 1.00 0.00 N ATOM 566 CA VAL A 41 3.090 -5.842 -1.886 1.00 0.00 C ATOM 567 C VAL A 41 4.446 -5.352 -2.396 1.00 0.00 C ATOM 568 O VAL A 41 5.299 -4.945 -1.608 1.00 0.00 O ATOM 569 CB VAL A 41 2.981 -7.368 -1.847 1.00 0.00 C ATOM 570 CG1 VAL A 41 4.212 -7.988 -1.183 1.00 0.00 C ATOM 571 CG2 VAL A 41 1.697 -7.809 -1.142 1.00 0.00 C ATOM 0 H VAL A 41 1.304 -5.954 -2.975 1.00 0.00 H new ATOM 0 HA VAL A 41 2.985 -5.495 -0.858 1.00 0.00 H new ATOM 0 HB VAL A 41 2.938 -7.727 -2.875 1.00 0.00 H new ATOM 0 HG11 VAL A 41 4.110 -9.073 -1.168 1.00 0.00 H new ATOM 0 HG12 VAL A 41 5.105 -7.716 -1.746 1.00 0.00 H new ATOM 0 HG13 VAL A 41 4.300 -7.618 -0.162 1.00 0.00 H new ATOM 0 HG21 VAL A 41 1.645 -8.898 -1.128 1.00 0.00 H new ATOM 0 HG22 VAL A 41 1.696 -7.433 -0.119 1.00 0.00 H new ATOM 0 HG23 VAL A 41 0.834 -7.411 -1.676 1.00 0.00 H new ATOM 581 N ASP A 42 4.605 -5.408 -3.710 1.00 0.00 N ATOM 582 CA ASP A 42 5.843 -4.975 -4.334 1.00 0.00 C ATOM 583 C ASP A 42 6.045 -3.481 -4.073 1.00 0.00 C ATOM 584 O ASP A 42 7.114 -3.063 -3.629 1.00 0.00 O ATOM 585 CB ASP A 42 5.802 -5.190 -5.848 1.00 0.00 C ATOM 586 CG ASP A 42 7.170 -5.313 -6.521 1.00 0.00 C ATOM 587 OD1 ASP A 42 7.865 -6.306 -6.217 1.00 0.00 O ATOM 588 OD2 ASP A 42 7.491 -4.410 -7.325 1.00 0.00 O ATOM 0 H ASP A 42 3.896 -5.747 -4.360 1.00 0.00 H new ATOM 0 HA ASP A 42 6.658 -5.561 -3.909 1.00 0.00 H new ATOM 0 HB2 ASP A 42 5.229 -6.094 -6.056 1.00 0.00 H new ATOM 0 HB3 ASP A 42 5.263 -4.359 -6.303 1.00 0.00 H new ATOM 593 N TRP A 43 5.002 -2.717 -4.361 1.00 0.00 N ATOM 594 CA TRP A 43 5.051 -1.278 -4.163 1.00 0.00 C ATOM 595 C TRP A 43 5.344 -1.013 -2.685 1.00 0.00 C ATOM 596 O TRP A 43 5.982 -0.019 -2.343 1.00 0.00 O ATOM 597 CB TRP A 43 3.760 -0.614 -4.644 1.00 0.00 C ATOM 598 CG TRP A 43 3.836 0.912 -4.722 1.00 0.00 C ATOM 599 CD1 TRP A 43 4.137 1.670 -5.785 1.00 0.00 C ATOM 600 CD2 TRP A 43 3.594 1.841 -3.644 1.00 0.00 C ATOM 601 NE1 TRP A 43 4.107 3.014 -5.473 1.00 0.00 N ATOM 602 CE2 TRP A 43 3.766 3.122 -4.130 1.00 0.00 C ATOM 603 CE3 TRP A 43 3.241 1.608 -2.304 1.00 0.00 C ATOM 604 CZ2 TRP A 43 3.606 4.268 -3.343 1.00 0.00 C ATOM 605 CZ3 TRP A 43 3.085 2.764 -1.530 1.00 0.00 C ATOM 606 CH2 TRP A 43 3.255 4.060 -2.004 1.00 0.00 C ATOM 0 H TRP A 43 4.118 -3.067 -4.730 1.00 0.00 H new ATOM 0 HA TRP A 43 5.847 -0.834 -4.761 1.00 0.00 H new ATOM 0 HB2 TRP A 43 3.508 -1.006 -5.629 1.00 0.00 H new ATOM 0 HB3 TRP A 43 2.948 -0.893 -3.972 1.00 0.00 H new ATOM 0 HD1 TRP A 43 4.373 1.278 -6.763 1.00 0.00 H new ATOM 0 HE1 TRP A 43 4.300 3.786 -6.111 1.00 0.00 H new ATOM 0 HE3 TRP A 43 3.101 0.615 -1.903 1.00 0.00 H new ATOM 0 HZ2 TRP A 43 3.746 5.260 -3.747 1.00 0.00 H new ATOM 0 HZ3 TRP A 43 2.814 2.640 -0.492 1.00 0.00 H new ATOM 0 HH2 TRP A 43 3.117 4.902 -1.342 1.00 0.00 H new ATOM 617 N ILE A 44 4.864 -1.921 -1.847 1.00 0.00 N ATOM 618 CA ILE A 44 5.067 -1.798 -0.414 1.00 0.00 C ATOM 619 C ILE A 44 6.541 -2.047 -0.088 1.00 0.00 C ATOM 620 O ILE A 44 7.258 -1.126 0.300 1.00 0.00 O ATOM 621 CB ILE A 44 4.106 -2.717 0.344 1.00 0.00 C ATOM 622 CG1 ILE A 44 2.700 -2.116 0.399 1.00 0.00 C ATOM 623 CG2 ILE A 44 4.645 -3.044 1.738 1.00 0.00 C ATOM 624 CD1 ILE A 44 1.699 -3.114 0.983 1.00 0.00 C ATOM 0 H ILE A 44 4.335 -2.745 -2.134 1.00 0.00 H new ATOM 0 HA ILE A 44 4.833 -0.786 -0.082 1.00 0.00 H new ATOM 0 HB ILE A 44 4.032 -3.658 -0.201 1.00 0.00 H new ATOM 0 HG12 ILE A 44 2.711 -1.210 1.005 1.00 0.00 H new ATOM 0 HG13 ILE A 44 2.386 -1.825 -0.603 1.00 0.00 H new ATOM 0 HG21 ILE A 44 3.943 -3.698 2.255 1.00 0.00 H new ATOM 0 HG22 ILE A 44 5.609 -3.545 1.647 1.00 0.00 H new ATOM 0 HG23 ILE A 44 4.768 -2.122 2.306 1.00 0.00 H new ATOM 0 HD11 ILE A 44 0.708 -2.661 1.011 1.00 0.00 H new ATOM 0 HD12 ILE A 44 1.672 -4.009 0.361 1.00 0.00 H new ATOM 0 HD13 ILE A 44 2.003 -3.384 1.994 1.00 0.00 H new ATOM 636 N PHE A 45 6.949 -3.296 -0.259 1.00 0.00 N ATOM 637 CA PHE A 45 8.324 -3.677 0.012 1.00 0.00 C ATOM 638 C PHE A 45 9.296 -2.588 -0.447 1.00 0.00 C ATOM 639 O PHE A 45 10.222 -2.230 0.279 1.00 0.00 O ATOM 640 CB PHE A 45 8.599 -4.957 -0.781 1.00 0.00 C ATOM 641 CG PHE A 45 8.460 -6.240 0.041 1.00 0.00 C ATOM 642 CD1 PHE A 45 7.327 -6.469 0.757 1.00 0.00 C ATOM 643 CD2 PHE A 45 9.470 -7.151 0.055 1.00 0.00 C ATOM 644 CE1 PHE A 45 7.198 -7.660 1.520 1.00 0.00 C ATOM 645 CE2 PHE A 45 9.341 -8.342 0.818 1.00 0.00 C ATOM 646 CZ PHE A 45 8.208 -8.571 1.534 1.00 0.00 C ATOM 0 H PHE A 45 6.351 -4.057 -0.582 1.00 0.00 H new ATOM 0 HA PHE A 45 8.465 -3.824 1.083 1.00 0.00 H new ATOM 0 HB2 PHE A 45 7.912 -5.003 -1.626 1.00 0.00 H new ATOM 0 HB3 PHE A 45 9.607 -4.908 -1.192 1.00 0.00 H new ATOM 0 HD1 PHE A 45 6.525 -5.745 0.746 1.00 0.00 H new ATOM 0 HD2 PHE A 45 10.370 -6.969 -0.514 1.00 0.00 H new ATOM 0 HE1 PHE A 45 6.298 -7.842 2.089 1.00 0.00 H new ATOM 0 HE2 PHE A 45 10.143 -9.066 0.829 1.00 0.00 H new ATOM 0 HZ PHE A 45 8.110 -9.477 2.114 1.00 0.00 H new ATOM 656 N SER A 46 9.052 -2.092 -1.652 1.00 0.00 N ATOM 657 CA SER A 46 9.894 -1.052 -2.217 1.00 0.00 C ATOM 658 C SER A 46 10.074 0.082 -1.206 1.00 0.00 C ATOM 659 O SER A 46 11.197 0.501 -0.931 1.00 0.00 O ATOM 660 CB SER A 46 9.301 -0.511 -3.520 1.00 0.00 C ATOM 661 OG SER A 46 10.196 -0.667 -4.618 1.00 0.00 O ATOM 0 H SER A 46 8.283 -2.391 -2.252 1.00 0.00 H new ATOM 0 HA SER A 46 10.868 -1.486 -2.444 1.00 0.00 H new ATOM 0 HB2 SER A 46 8.367 -1.030 -3.737 1.00 0.00 H new ATOM 0 HB3 SER A 46 9.058 0.544 -3.397 1.00 0.00 H new ATOM 0 HG SER A 46 9.781 -0.312 -5.431 1.00 0.00 H new