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 180:sc= -1.29 USER MOD Single : A 14 THR OG1 : rot 77:sc= 0.00366 USER MOD Single : A 15 THR OG1 : rot 180:sc= 0 USER MOD Single : A 18 SER OG : rot 180:sc= 0 USER MOD Single : A 19 MET CE :methyl -164:sc= -2.49! (180deg=-2.59!) USER MOD Single : A 22 SER OG : rot 180:sc= 0 USER MOD Single : A 25 GLN : amide:sc=-0.00118 X(o=-0.0012,f=0) USER MOD Single : A 28 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 33 THR OG1 : rot -87:sc= 1.03 USER MOD Single : A 34 ASN : amide:sc= -0.272 K(o=-0.27,f=-2.6!) USER MOD Single : A 35 ASN : amide:sc= -5.13 K(o=-5.1,f=-1) USER MOD Single : A 36 SER OG : rot 130:sc= -0.568 USER MOD Single : A 46 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 80 N PRO A 9 -10.707 -3.279 -2.594 1.00 0.00 N ATOM 81 CA PRO A 9 -11.225 -4.424 -1.866 1.00 0.00 C ATOM 82 C PRO A 9 -10.666 -4.467 -0.442 1.00 0.00 C ATOM 83 O PRO A 9 -9.684 -3.793 -0.137 1.00 0.00 O ATOM 84 CB PRO A 9 -10.827 -5.632 -2.697 1.00 0.00 C ATOM 85 CG PRO A 9 -9.707 -5.159 -3.610 1.00 0.00 C ATOM 86 CD PRO A 9 -9.687 -3.640 -3.575 1.00 0.00 C ATOM 0 HA PRO A 9 -12.307 -4.386 -1.737 1.00 0.00 H new ATOM 0 HB2 PRO A 9 -10.492 -6.451 -2.060 1.00 0.00 H new ATOM 0 HB3 PRO A 9 -11.672 -6.003 -3.276 1.00 0.00 H new ATOM 0 HG2 PRO A 9 -8.749 -5.561 -3.279 1.00 0.00 H new ATOM 0 HG3 PRO A 9 -9.868 -5.515 -4.628 1.00 0.00 H new ATOM 0 HD2 PRO A 9 -8.706 -3.263 -3.284 1.00 0.00 H new ATOM 0 HD3 PRO A 9 -9.912 -3.218 -4.554 1.00 0.00 H new ATOM 94 N GLU A 10 -11.316 -5.267 0.391 1.00 0.00 N ATOM 95 CA GLU A 10 -10.896 -5.407 1.775 1.00 0.00 C ATOM 96 C GLU A 10 -9.852 -6.518 1.903 1.00 0.00 C ATOM 97 O GLU A 10 -8.846 -6.353 2.590 1.00 0.00 O ATOM 98 CB GLU A 10 -12.095 -5.673 2.687 1.00 0.00 C ATOM 99 CG GLU A 10 -12.971 -4.425 2.819 1.00 0.00 C ATOM 100 CD GLU A 10 -13.091 -3.992 4.282 1.00 0.00 C ATOM 101 OE1 GLU A 10 -12.041 -3.989 4.961 1.00 0.00 O ATOM 102 OE2 GLU A 10 -14.229 -3.673 4.688 1.00 0.00 O ATOM 0 H GLU A 10 -12.130 -5.825 0.134 1.00 0.00 H new ATOM 0 HA GLU A 10 -10.440 -4.469 2.093 1.00 0.00 H new ATOM 0 HB2 GLU A 10 -12.686 -6.496 2.286 1.00 0.00 H new ATOM 0 HB3 GLU A 10 -11.746 -5.982 3.672 1.00 0.00 H new ATOM 0 HG2 GLU A 10 -12.545 -3.613 2.229 1.00 0.00 H new ATOM 0 HG3 GLU A 10 -13.962 -4.627 2.413 1.00 0.00 H new ATOM 109 N ASP A 11 -10.128 -7.626 1.230 1.00 0.00 N ATOM 110 CA ASP A 11 -9.225 -8.764 1.260 1.00 0.00 C ATOM 111 C ASP A 11 -7.788 -8.274 1.076 1.00 0.00 C ATOM 112 O ASP A 11 -6.967 -8.390 1.985 1.00 0.00 O ATOM 113 CB ASP A 11 -9.539 -9.746 0.130 1.00 0.00 C ATOM 114 CG ASP A 11 -10.009 -11.128 0.586 1.00 0.00 C ATOM 115 OD1 ASP A 11 -10.577 -11.197 1.697 1.00 0.00 O ATOM 116 OD2 ASP A 11 -9.790 -12.086 -0.187 1.00 0.00 O ATOM 0 H ASP A 11 -10.964 -7.760 0.661 1.00 0.00 H new ATOM 0 HA ASP A 11 -9.348 -9.267 2.219 1.00 0.00 H new ATOM 0 HB2 ASP A 11 -10.308 -9.309 -0.507 1.00 0.00 H new ATOM 0 HB3 ASP A 11 -8.647 -9.867 -0.484 1.00 0.00 H new ATOM 121 N CYS A 12 -7.527 -7.737 -0.107 1.00 0.00 N ATOM 122 CA CYS A 12 -6.202 -7.230 -0.423 1.00 0.00 C ATOM 123 C CYS A 12 -5.692 -6.437 0.782 1.00 0.00 C ATOM 124 O CYS A 12 -4.604 -6.704 1.290 1.00 0.00 O ATOM 125 CB CYS A 12 -6.209 -6.386 -1.699 1.00 0.00 C ATOM 126 SG CYS A 12 -6.666 -7.426 -3.134 1.00 0.00 S ATOM 0 H CYS A 12 -8.210 -7.642 -0.858 1.00 0.00 H new ATOM 0 HA CYS A 12 -5.528 -8.064 -0.621 1.00 0.00 H new ATOM 0 HB2 CYS A 12 -6.916 -5.562 -1.596 1.00 0.00 H new ATOM 0 HB3 CYS A 12 -5.225 -5.944 -1.858 1.00 0.00 H new ATOM 0 HG CYS A 12 -6.671 -6.700 -4.212 1.00 0.00 H new ATOM 132 N VAL A 13 -6.502 -5.477 1.205 1.00 0.00 N ATOM 133 CA VAL A 13 -6.147 -4.644 2.341 1.00 0.00 C ATOM 134 C VAL A 13 -5.777 -5.537 3.527 1.00 0.00 C ATOM 135 O VAL A 13 -4.686 -5.418 4.082 1.00 0.00 O ATOM 136 CB VAL A 13 -7.287 -3.674 2.655 1.00 0.00 C ATOM 137 CG1 VAL A 13 -7.071 -2.994 4.009 1.00 0.00 C ATOM 138 CG2 VAL A 13 -7.448 -2.638 1.541 1.00 0.00 C ATOM 0 H VAL A 13 -7.403 -5.258 0.781 1.00 0.00 H new ATOM 0 HA VAL A 13 -5.274 -4.034 2.109 1.00 0.00 H new ATOM 0 HB VAL A 13 -8.211 -4.250 2.713 1.00 0.00 H new ATOM 0 HG11 VAL A 13 -7.896 -2.310 4.208 1.00 0.00 H new ATOM 0 HG12 VAL A 13 -7.029 -3.750 4.793 1.00 0.00 H new ATOM 0 HG13 VAL A 13 -6.134 -2.438 3.991 1.00 0.00 H new ATOM 0 HG21 VAL A 13 -8.265 -1.961 1.789 1.00 0.00 H new ATOM 0 HG22 VAL A 13 -6.524 -2.069 1.437 1.00 0.00 H new ATOM 0 HG23 VAL A 13 -7.670 -3.145 0.602 1.00 0.00 H new ATOM 148 N THR A 14 -6.708 -6.411 3.881 1.00 0.00 N ATOM 149 CA THR A 14 -6.493 -7.324 4.991 1.00 0.00 C ATOM 150 C THR A 14 -5.106 -7.962 4.897 1.00 0.00 C ATOM 151 O THR A 14 -4.262 -7.753 5.768 1.00 0.00 O ATOM 152 CB THR A 14 -7.633 -8.345 4.991 1.00 0.00 C ATOM 153 OG1 THR A 14 -8.741 -7.629 5.530 1.00 0.00 O ATOM 154 CG2 THR A 14 -7.401 -9.481 5.989 1.00 0.00 C ATOM 0 H THR A 14 -7.612 -6.506 3.419 1.00 0.00 H new ATOM 0 HA THR A 14 -6.509 -6.797 5.945 1.00 0.00 H new ATOM 0 HB THR A 14 -7.749 -8.760 3.990 1.00 0.00 H new ATOM 0 HG1 THR A 14 -9.113 -7.036 4.844 1.00 0.00 H new ATOM 0 HG21 THR A 14 -8.239 -10.177 5.949 1.00 0.00 H new ATOM 0 HG22 THR A 14 -6.480 -10.006 5.735 1.00 0.00 H new ATOM 0 HG23 THR A 14 -7.319 -9.070 6.995 1.00 0.00 H new ATOM 162 N THR A 15 -4.912 -8.726 3.833 1.00 0.00 N ATOM 163 CA THR A 15 -3.642 -9.396 3.614 1.00 0.00 C ATOM 164 C THR A 15 -2.482 -8.487 4.024 1.00 0.00 C ATOM 165 O THR A 15 -1.744 -8.798 4.958 1.00 0.00 O ATOM 166 CB THR A 15 -3.583 -9.832 2.148 1.00 0.00 C ATOM 167 OG1 THR A 15 -4.639 -10.782 2.026 1.00 0.00 O ATOM 168 CG2 THR A 15 -2.321 -10.634 1.826 1.00 0.00 C ATOM 0 H THR A 15 -5.614 -8.896 3.112 1.00 0.00 H new ATOM 0 HA THR A 15 -3.552 -10.286 4.237 1.00 0.00 H new ATOM 0 HB THR A 15 -3.627 -8.953 1.506 1.00 0.00 H new ATOM 0 HG1 THR A 15 -4.674 -11.116 1.105 1.00 0.00 H new ATOM 0 HG21 THR A 15 -2.329 -10.918 0.774 1.00 0.00 H new ATOM 0 HG22 THR A 15 -1.441 -10.025 2.030 1.00 0.00 H new ATOM 0 HG23 THR A 15 -2.293 -11.531 2.444 1.00 0.00 H new ATOM 176 N ILE A 16 -2.357 -7.380 3.306 1.00 0.00 N ATOM 177 CA ILE A 16 -1.299 -6.423 3.583 1.00 0.00 C ATOM 178 C ILE A 16 -1.208 -6.194 5.093 1.00 0.00 C ATOM 179 O ILE A 16 -0.200 -6.527 5.715 1.00 0.00 O ATOM 180 CB ILE A 16 -1.513 -5.140 2.779 1.00 0.00 C ATOM 181 CG1 ILE A 16 -1.268 -5.380 1.287 1.00 0.00 C ATOM 182 CG2 ILE A 16 -0.651 -4.000 3.325 1.00 0.00 C ATOM 183 CD1 ILE A 16 -2.193 -4.511 0.433 1.00 0.00 C ATOM 0 H ILE A 16 -2.971 -7.125 2.533 1.00 0.00 H new ATOM 0 HA ILE A 16 -0.335 -6.817 3.260 1.00 0.00 H new ATOM 0 HB ILE A 16 -2.554 -4.838 2.890 1.00 0.00 H new ATOM 0 HG12 ILE A 16 -0.229 -5.158 1.045 1.00 0.00 H new ATOM 0 HG13 ILE A 16 -1.432 -6.432 1.052 1.00 0.00 H new ATOM 0 HG21 ILE A 16 -0.822 -3.100 2.735 1.00 0.00 H new ATOM 0 HG22 ILE A 16 -0.917 -3.809 4.365 1.00 0.00 H new ATOM 0 HG23 ILE A 16 0.401 -4.278 3.265 1.00 0.00 H new ATOM 0 HD11 ILE A 16 -1.998 -4.701 -0.623 1.00 0.00 H new ATOM 0 HD12 ILE A 16 -3.231 -4.753 0.660 1.00 0.00 H new ATOM 0 HD13 ILE A 16 -2.009 -3.459 0.652 1.00 0.00 H new ATOM 195 N VAL A 17 -2.274 -5.628 5.639 1.00 0.00 N ATOM 196 CA VAL A 17 -2.327 -5.350 7.065 1.00 0.00 C ATOM 197 C VAL A 17 -1.873 -6.590 7.838 1.00 0.00 C ATOM 198 O VAL A 17 -1.102 -6.484 8.791 1.00 0.00 O ATOM 199 CB VAL A 17 -3.730 -4.882 7.455 1.00 0.00 C ATOM 200 CG1 VAL A 17 -3.832 -4.656 8.965 1.00 0.00 C ATOM 201 CG2 VAL A 17 -4.121 -3.620 6.684 1.00 0.00 C ATOM 0 H VAL A 17 -3.108 -5.354 5.120 1.00 0.00 H new ATOM 0 HA VAL A 17 -1.646 -4.539 7.322 1.00 0.00 H new ATOM 0 HB VAL A 17 -4.433 -5.670 7.186 1.00 0.00 H new ATOM 0 HG11 VAL A 17 -4.839 -4.324 9.216 1.00 0.00 H new ATOM 0 HG12 VAL A 17 -3.617 -5.588 9.488 1.00 0.00 H new ATOM 0 HG13 VAL A 17 -3.113 -3.895 9.268 1.00 0.00 H new ATOM 0 HG21 VAL A 17 -5.123 -3.308 6.980 1.00 0.00 H new ATOM 0 HG22 VAL A 17 -3.412 -2.823 6.908 1.00 0.00 H new ATOM 0 HG23 VAL A 17 -4.107 -3.828 5.614 1.00 0.00 H new ATOM 211 N SER A 18 -2.372 -7.737 7.400 1.00 0.00 N ATOM 212 CA SER A 18 -2.028 -8.995 8.039 1.00 0.00 C ATOM 213 C SER A 18 -0.515 -9.079 8.250 1.00 0.00 C ATOM 214 O SER A 18 -0.054 -9.551 9.288 1.00 0.00 O ATOM 215 CB SER A 18 -2.515 -10.185 7.210 1.00 0.00 C ATOM 216 OG SER A 18 -3.310 -11.083 7.980 1.00 0.00 O ATOM 0 H SER A 18 -3.012 -7.821 6.610 1.00 0.00 H new ATOM 0 HA SER A 18 -2.526 -9.033 9.008 1.00 0.00 H new ATOM 0 HB2 SER A 18 -3.096 -9.822 6.362 1.00 0.00 H new ATOM 0 HB3 SER A 18 -1.656 -10.719 6.803 1.00 0.00 H new ATOM 0 HG SER A 18 -3.603 -11.828 7.415 1.00 0.00 H new ATOM 222 N MET A 19 0.217 -8.614 7.247 1.00 0.00 N ATOM 223 CA MET A 19 1.668 -8.630 7.310 1.00 0.00 C ATOM 224 C MET A 19 2.179 -7.717 8.426 1.00 0.00 C ATOM 225 O MET A 19 3.253 -7.949 8.980 1.00 0.00 O ATOM 226 CB MET A 19 2.242 -8.168 5.969 1.00 0.00 C ATOM 227 CG MET A 19 1.459 -8.771 4.801 1.00 0.00 C ATOM 228 SD MET A 19 2.582 -9.276 3.509 1.00 0.00 S ATOM 229 CE MET A 19 1.861 -8.420 2.118 1.00 0.00 C ATOM 0 H MET A 19 -0.168 -8.224 6.387 1.00 0.00 H new ATOM 0 HA MET A 19 1.992 -9.649 7.523 1.00 0.00 H new ATOM 0 HB2 MET A 19 2.209 -7.080 5.911 1.00 0.00 H new ATOM 0 HB3 MET A 19 3.290 -8.459 5.898 1.00 0.00 H new ATOM 0 HG2 MET A 19 0.879 -9.627 5.145 1.00 0.00 H new ATOM 0 HG3 MET A 19 0.749 -8.040 4.412 1.00 0.00 H new ATOM 0 HE1 MET A 19 2.252 -8.838 1.191 1.00 0.00 H new ATOM 0 HE2 MET A 19 0.778 -8.538 2.140 1.00 0.00 H new ATOM 0 HE3 MET A 19 2.112 -7.361 2.173 1.00 0.00 H new ATOM 239 N GLY A 20 1.387 -6.697 8.722 1.00 0.00 N ATOM 240 CA GLY A 20 1.746 -5.748 9.762 1.00 0.00 C ATOM 241 C GLY A 20 1.997 -4.359 9.173 1.00 0.00 C ATOM 242 O GLY A 20 2.792 -3.588 9.710 1.00 0.00 O ATOM 0 H GLY A 20 0.498 -6.507 8.260 1.00 0.00 H new ATOM 0 HA2 GLY A 20 0.947 -5.694 10.502 1.00 0.00 H new ATOM 0 HA3 GLY A 20 2.640 -6.093 10.282 1.00 0.00 H new ATOM 246 N PHE A 21 1.306 -4.081 8.077 1.00 0.00 N ATOM 247 CA PHE A 21 1.445 -2.798 7.410 1.00 0.00 C ATOM 248 C PHE A 21 0.317 -1.846 7.813 1.00 0.00 C ATOM 249 O PHE A 21 -0.697 -2.275 8.361 1.00 0.00 O ATOM 250 CB PHE A 21 1.358 -3.065 5.906 1.00 0.00 C ATOM 251 CG PHE A 21 2.597 -3.747 5.322 1.00 0.00 C ATOM 252 CD1 PHE A 21 3.789 -3.093 5.306 1.00 0.00 C ATOM 253 CD2 PHE A 21 2.506 -5.007 4.819 1.00 0.00 C ATOM 254 CE1 PHE A 21 4.939 -3.725 4.765 1.00 0.00 C ATOM 255 CE2 PHE A 21 3.656 -5.640 4.278 1.00 0.00 C ATOM 256 CZ PHE A 21 4.849 -4.986 4.262 1.00 0.00 C ATOM 0 H PHE A 21 0.648 -4.723 7.634 1.00 0.00 H new ATOM 0 HA PHE A 21 2.392 -2.335 7.687 1.00 0.00 H new ATOM 0 HB2 PHE A 21 0.486 -3.688 5.708 1.00 0.00 H new ATOM 0 HB3 PHE A 21 1.198 -2.119 5.388 1.00 0.00 H new ATOM 0 HD1 PHE A 21 3.861 -2.092 5.705 1.00 0.00 H new ATOM 0 HD2 PHE A 21 1.559 -5.526 4.831 1.00 0.00 H new ATOM 0 HE1 PHE A 21 5.885 -3.205 4.753 1.00 0.00 H new ATOM 0 HE2 PHE A 21 3.584 -6.641 3.879 1.00 0.00 H new ATOM 0 HZ PHE A 21 5.724 -5.467 3.850 1.00 0.00 H new ATOM 266 N SER A 22 0.532 -0.571 7.525 1.00 0.00 N ATOM 267 CA SER A 22 -0.454 0.446 7.850 1.00 0.00 C ATOM 268 C SER A 22 -1.593 0.417 6.829 1.00 0.00 C ATOM 269 O SER A 22 -1.358 0.227 5.637 1.00 0.00 O ATOM 270 CB SER A 22 0.183 1.837 7.894 1.00 0.00 C ATOM 271 OG SER A 22 1.511 1.800 8.412 1.00 0.00 O ATOM 0 H SER A 22 1.374 -0.219 7.070 1.00 0.00 H new ATOM 0 HA SER A 22 -0.856 0.228 8.839 1.00 0.00 H new ATOM 0 HB2 SER A 22 0.197 2.261 6.890 1.00 0.00 H new ATOM 0 HB3 SER A 22 -0.428 2.496 8.510 1.00 0.00 H new ATOM 0 HG SER A 22 1.883 2.706 8.422 1.00 0.00 H new ATOM 277 N ARG A 23 -2.803 0.606 7.335 1.00 0.00 N ATOM 278 CA ARG A 23 -3.979 0.604 6.482 1.00 0.00 C ATOM 279 C ARG A 23 -3.791 1.575 5.315 1.00 0.00 C ATOM 280 O ARG A 23 -4.179 1.277 4.186 1.00 0.00 O ATOM 281 CB ARG A 23 -5.231 0.999 7.269 1.00 0.00 C ATOM 282 CG ARG A 23 -4.977 2.251 8.110 1.00 0.00 C ATOM 283 CD ARG A 23 -5.734 3.454 7.544 1.00 0.00 C ATOM 284 NE ARG A 23 -6.702 3.959 8.544 1.00 0.00 N ATOM 285 CZ ARG A 23 -7.889 3.391 8.794 1.00 0.00 C ATOM 286 NH1 ARG A 23 -8.263 2.295 8.120 1.00 0.00 N ATOM 287 NH2 ARG A 23 -8.702 3.918 9.719 1.00 0.00 N ATOM 0 H ARG A 23 -2.994 0.761 8.325 1.00 0.00 H new ATOM 0 HA ARG A 23 -4.109 -0.408 6.099 1.00 0.00 H new ATOM 0 HB2 ARG A 23 -6.056 1.181 6.580 1.00 0.00 H new ATOM 0 HB3 ARG A 23 -5.532 0.176 7.917 1.00 0.00 H new ATOM 0 HG2 ARG A 23 -5.289 2.072 9.139 1.00 0.00 H new ATOM 0 HG3 ARG A 23 -3.909 2.467 8.134 1.00 0.00 H new ATOM 0 HD2 ARG A 23 -5.031 4.243 7.275 1.00 0.00 H new ATOM 0 HD3 ARG A 23 -6.257 3.168 6.631 1.00 0.00 H new ATOM 0 HE ARG A 23 -6.449 4.792 9.076 1.00 0.00 H new ATOM 0 HH11 ARG A 23 -7.644 1.893 7.416 1.00 0.00 H new ATOM 0 HH12 ARG A 23 -9.167 1.863 8.311 1.00 0.00 H new ATOM 0 HH21 ARG A 23 -8.417 4.752 10.233 1.00 0.00 H new ATOM 0 HH22 ARG A 23 -9.606 3.486 9.909 1.00 0.00 H new ATOM 301 N ASP A 24 -3.196 2.717 5.627 1.00 0.00 N ATOM 302 CA ASP A 24 -2.951 3.733 4.619 1.00 0.00 C ATOM 303 C ASP A 24 -2.072 3.147 3.512 1.00 0.00 C ATOM 304 O ASP A 24 -2.397 3.261 2.331 1.00 0.00 O ATOM 305 CB ASP A 24 -2.219 4.937 5.216 1.00 0.00 C ATOM 306 CG ASP A 24 -1.923 6.068 4.229 1.00 0.00 C ATOM 307 OD1 ASP A 24 -2.898 6.733 3.818 1.00 0.00 O ATOM 308 OD2 ASP A 24 -0.727 6.243 3.908 1.00 0.00 O ATOM 0 H ASP A 24 -2.876 2.961 6.564 1.00 0.00 H new ATOM 0 HA ASP A 24 -3.915 4.056 4.226 1.00 0.00 H new ATOM 0 HB2 ASP A 24 -2.817 5.337 6.035 1.00 0.00 H new ATOM 0 HB3 ASP A 24 -1.278 4.594 5.646 1.00 0.00 H new ATOM 313 N GLN A 25 -0.977 2.532 3.934 1.00 0.00 N ATOM 314 CA GLN A 25 -0.049 1.928 2.993 1.00 0.00 C ATOM 315 C GLN A 25 -0.797 1.009 2.025 1.00 0.00 C ATOM 316 O GLN A 25 -0.706 1.175 0.810 1.00 0.00 O ATOM 317 CB GLN A 25 1.058 1.167 3.726 1.00 0.00 C ATOM 318 CG GLN A 25 1.985 2.131 4.470 1.00 0.00 C ATOM 319 CD GLN A 25 3.417 1.593 4.509 1.00 0.00 C ATOM 320 OE1 GLN A 25 3.697 0.540 5.057 1.00 0.00 O ATOM 321 NE2 GLN A 25 4.305 2.373 3.899 1.00 0.00 N ATOM 0 H GLN A 25 -0.712 2.439 4.914 1.00 0.00 H new ATOM 0 HA GLN A 25 0.423 2.724 2.417 1.00 0.00 H new ATOM 0 HB2 GLN A 25 0.615 0.464 4.432 1.00 0.00 H new ATOM 0 HB3 GLN A 25 1.635 0.580 3.012 1.00 0.00 H new ATOM 0 HG2 GLN A 25 1.972 3.105 3.981 1.00 0.00 H new ATOM 0 HG3 GLN A 25 1.621 2.280 5.486 1.00 0.00 H new ATOM 0 HE21 GLN A 25 4.003 3.243 3.460 1.00 0.00 H new ATOM 0 HE22 GLN A 25 5.288 2.102 3.871 1.00 0.00 H new ATOM 330 N ALA A 26 -1.520 0.059 2.601 1.00 0.00 N ATOM 331 CA ALA A 26 -2.284 -0.886 1.804 1.00 0.00 C ATOM 332 C ALA A 26 -3.149 -0.120 0.802 1.00 0.00 C ATOM 333 O ALA A 26 -2.956 -0.238 -0.407 1.00 0.00 O ATOM 334 CB ALA A 26 -3.114 -1.779 2.729 1.00 0.00 C ATOM 0 H ALA A 26 -1.593 -0.076 3.609 1.00 0.00 H new ATOM 0 HA ALA A 26 -1.618 -1.535 1.235 1.00 0.00 H new ATOM 0 HB1 ALA A 26 -3.687 -2.488 2.132 1.00 0.00 H new ATOM 0 HB2 ALA A 26 -2.450 -2.323 3.401 1.00 0.00 H new ATOM 0 HB3 ALA A 26 -3.796 -1.162 3.314 1.00 0.00 H new ATOM 340 N LEU A 27 -4.084 0.648 1.342 1.00 0.00 N ATOM 341 CA LEU A 27 -4.980 1.433 0.510 1.00 0.00 C ATOM 342 C LEU A 27 -4.176 2.103 -0.606 1.00 0.00 C ATOM 343 O LEU A 27 -4.390 1.822 -1.785 1.00 0.00 O ATOM 344 CB LEU A 27 -5.782 2.416 1.365 1.00 0.00 C ATOM 345 CG LEU A 27 -6.960 1.823 2.141 1.00 0.00 C ATOM 346 CD1 LEU A 27 -7.322 2.699 3.342 1.00 0.00 C ATOM 347 CD2 LEU A 27 -8.160 1.587 1.222 1.00 0.00 C ATOM 0 H LEU A 27 -4.240 0.743 2.345 1.00 0.00 H new ATOM 0 HA LEU A 27 -5.717 0.789 0.031 1.00 0.00 H new ATOM 0 HB2 LEU A 27 -5.103 2.886 2.077 1.00 0.00 H new ATOM 0 HB3 LEU A 27 -6.160 3.206 0.717 1.00 0.00 H new ATOM 0 HG LEU A 27 -6.657 0.851 2.530 1.00 0.00 H new ATOM 0 HD11 LEU A 27 -8.162 2.255 3.876 1.00 0.00 H new ATOM 0 HD12 LEU A 27 -6.464 2.772 4.011 1.00 0.00 H new ATOM 0 HD13 LEU A 27 -7.598 3.695 2.996 1.00 0.00 H new ATOM 0 HD21 LEU A 27 -8.983 1.165 1.799 1.00 0.00 H new ATOM 0 HD22 LEU A 27 -8.473 2.534 0.782 1.00 0.00 H new ATOM 0 HD23 LEU A 27 -7.880 0.894 0.429 1.00 0.00 H new ATOM 359 N LYS A 28 -3.268 2.976 -0.196 1.00 0.00 N ATOM 360 CA LYS A 28 -2.431 3.689 -1.146 1.00 0.00 C ATOM 361 C LYS A 28 -1.838 2.692 -2.144 1.00 0.00 C ATOM 362 O LYS A 28 -2.059 2.807 -3.348 1.00 0.00 O ATOM 363 CB LYS A 28 -1.380 4.525 -0.413 1.00 0.00 C ATOM 364 CG LYS A 28 -1.609 6.020 -0.646 1.00 0.00 C ATOM 365 CD LYS A 28 -0.338 6.821 -0.355 1.00 0.00 C ATOM 366 CE LYS A 28 -0.129 7.916 -1.402 1.00 0.00 C ATOM 367 NZ LYS A 28 0.811 8.942 -0.898 1.00 0.00 N ATOM 0 H LYS A 28 -3.093 3.206 0.782 1.00 0.00 H new ATOM 0 HA LYS A 28 -3.026 4.400 -1.720 1.00 0.00 H new ATOM 0 HB2 LYS A 28 -1.419 4.310 0.655 1.00 0.00 H new ATOM 0 HB3 LYS A 28 -0.384 4.248 -0.758 1.00 0.00 H new ATOM 0 HG2 LYS A 28 -1.921 6.188 -1.677 1.00 0.00 H new ATOM 0 HG3 LYS A 28 -2.419 6.371 -0.007 1.00 0.00 H new ATOM 0 HD2 LYS A 28 -0.405 7.269 0.636 1.00 0.00 H new ATOM 0 HD3 LYS A 28 0.523 6.153 -0.345 1.00 0.00 H new ATOM 0 HE2 LYS A 28 0.260 7.479 -2.322 1.00 0.00 H new ATOM 0 HE3 LYS A 28 -1.084 8.379 -1.648 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 0.942 9.678 -1.621 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 0.425 9.371 -0.033 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 1.727 8.499 -0.685 1.00 0.00 H new ATOM 381 N ALA A 29 -1.095 1.736 -1.605 1.00 0.00 N ATOM 382 CA ALA A 29 -0.468 0.720 -2.433 1.00 0.00 C ATOM 383 C ALA A 29 -1.444 0.287 -3.529 1.00 0.00 C ATOM 384 O ALA A 29 -1.156 0.434 -4.716 1.00 0.00 O ATOM 385 CB ALA A 29 -0.021 -0.451 -1.555 1.00 0.00 C ATOM 0 H ALA A 29 -0.913 1.644 -0.606 1.00 0.00 H new ATOM 0 HA ALA A 29 0.421 1.119 -2.922 1.00 0.00 H new ATOM 0 HB1 ALA A 29 0.449 -1.213 -2.177 1.00 0.00 H new ATOM 0 HB2 ALA A 29 0.694 -0.097 -0.812 1.00 0.00 H new ATOM 0 HB3 ALA A 29 -0.887 -0.879 -1.050 1.00 0.00 H new ATOM 391 N LEU A 30 -2.580 -0.238 -3.092 1.00 0.00 N ATOM 392 CA LEU A 30 -3.600 -0.694 -4.021 1.00 0.00 C ATOM 393 C LEU A 30 -3.870 0.403 -5.053 1.00 0.00 C ATOM 394 O LEU A 30 -3.558 0.241 -6.232 1.00 0.00 O ATOM 395 CB LEU A 30 -4.850 -1.146 -3.263 1.00 0.00 C ATOM 396 CG LEU A 30 -4.713 -2.435 -2.451 1.00 0.00 C ATOM 397 CD1 LEU A 30 -5.613 -2.403 -1.214 1.00 0.00 C ATOM 398 CD2 LEU A 30 -4.981 -3.664 -3.323 1.00 0.00 C ATOM 0 H LEU A 30 -2.816 -0.358 -2.107 1.00 0.00 H new ATOM 0 HA LEU A 30 -3.253 -1.570 -4.569 1.00 0.00 H new ATOM 0 HB2 LEU A 30 -5.151 -0.345 -2.588 1.00 0.00 H new ATOM 0 HB3 LEU A 30 -5.659 -1.277 -3.982 1.00 0.00 H new ATOM 0 HG LEU A 30 -3.684 -2.508 -2.099 1.00 0.00 H new ATOM 0 HD11 LEU A 30 -5.496 -3.331 -0.655 1.00 0.00 H new ATOM 0 HD12 LEU A 30 -5.332 -1.561 -0.582 1.00 0.00 H new ATOM 0 HD13 LEU A 30 -6.653 -2.294 -1.523 1.00 0.00 H new ATOM 0 HD21 LEU A 30 -4.877 -4.567 -2.721 1.00 0.00 H new ATOM 0 HD22 LEU A 30 -5.992 -3.611 -3.726 1.00 0.00 H new ATOM 0 HD23 LEU A 30 -4.265 -3.691 -4.144 1.00 0.00 H new ATOM 410 N ARG A 31 -4.446 1.495 -4.573 1.00 0.00 N ATOM 411 CA ARG A 31 -4.761 2.618 -5.439 1.00 0.00 C ATOM 412 C ARG A 31 -3.582 2.920 -6.366 1.00 0.00 C ATOM 413 O ARG A 31 -3.776 3.299 -7.520 1.00 0.00 O ATOM 414 CB ARG A 31 -5.092 3.868 -4.622 1.00 0.00 C ATOM 415 CG ARG A 31 -6.275 4.624 -5.231 1.00 0.00 C ATOM 416 CD ARG A 31 -6.381 6.036 -4.651 1.00 0.00 C ATOM 417 NE ARG A 31 -6.388 7.033 -5.745 1.00 0.00 N ATOM 418 CZ ARG A 31 -6.363 8.359 -5.553 1.00 0.00 C ATOM 419 NH1 ARG A 31 -6.329 8.855 -4.309 1.00 0.00 N ATOM 420 NH2 ARG A 31 -6.372 9.188 -6.606 1.00 0.00 N ATOM 0 H ARG A 31 -4.703 1.626 -3.595 1.00 0.00 H new ATOM 0 HA ARG A 31 -5.634 2.345 -6.032 1.00 0.00 H new ATOM 0 HB2 ARG A 31 -5.326 3.585 -3.596 1.00 0.00 H new ATOM 0 HB3 ARG A 31 -4.220 4.521 -4.581 1.00 0.00 H new ATOM 0 HG2 ARG A 31 -6.157 4.679 -6.313 1.00 0.00 H new ATOM 0 HG3 ARG A 31 -7.198 4.078 -5.038 1.00 0.00 H new ATOM 0 HD2 ARG A 31 -7.291 6.127 -4.059 1.00 0.00 H new ATOM 0 HD3 ARG A 31 -5.544 6.226 -3.980 1.00 0.00 H new ATOM 0 HE ARG A 31 -6.413 6.689 -6.705 1.00 0.00 H new ATOM 0 HH11 ARG A 31 -6.322 8.223 -3.508 1.00 0.00 H new ATOM 0 HH12 ARG A 31 -6.310 9.864 -4.163 1.00 0.00 H new ATOM 0 HH21 ARG A 31 -6.398 8.810 -7.553 1.00 0.00 H new ATOM 0 HH22 ARG A 31 -6.353 10.197 -6.461 1.00 0.00 H new ATOM 434 N ALA A 32 -2.385 2.741 -5.826 1.00 0.00 N ATOM 435 CA ALA A 32 -1.175 2.990 -6.591 1.00 0.00 C ATOM 436 C ALA A 32 -1.011 1.896 -7.648 1.00 0.00 C ATOM 437 O ALA A 32 -0.742 2.189 -8.812 1.00 0.00 O ATOM 438 CB ALA A 32 0.022 3.067 -5.641 1.00 0.00 C ATOM 0 H ALA A 32 -2.228 2.427 -4.868 1.00 0.00 H new ATOM 0 HA ALA A 32 -1.240 3.945 -7.112 1.00 0.00 H new ATOM 0 HB1 ALA A 32 0.930 3.254 -6.214 1.00 0.00 H new ATOM 0 HB2 ALA A 32 -0.131 3.878 -4.929 1.00 0.00 H new ATOM 0 HB3 ALA A 32 0.120 2.124 -5.102 1.00 0.00 H new ATOM 444 N THR A 33 -1.179 0.659 -7.205 1.00 0.00 N ATOM 445 CA THR A 33 -1.053 -0.480 -8.098 1.00 0.00 C ATOM 446 C THR A 33 -2.409 -0.828 -8.713 1.00 0.00 C ATOM 447 O THR A 33 -2.649 -1.975 -9.087 1.00 0.00 O ATOM 448 CB THR A 33 -0.429 -1.633 -7.310 1.00 0.00 C ATOM 449 OG1 THR A 33 -1.106 -1.603 -6.057 1.00 0.00 O ATOM 450 CG2 THR A 33 1.035 -1.371 -6.948 1.00 0.00 C ATOM 0 H THR A 33 -1.401 0.420 -6.239 1.00 0.00 H new ATOM 0 HA THR A 33 -0.399 -0.252 -8.940 1.00 0.00 H new ATOM 0 HB THR A 33 -0.500 -2.551 -7.893 1.00 0.00 H new ATOM 0 HG1 THR A 33 -0.647 -0.984 -5.452 1.00 0.00 H new ATOM 0 HG21 THR A 33 1.429 -2.220 -6.390 1.00 0.00 H new ATOM 0 HG22 THR A 33 1.616 -1.235 -7.860 1.00 0.00 H new ATOM 0 HG23 THR A 33 1.103 -0.471 -6.336 1.00 0.00 H new ATOM 458 N ASN A 34 -3.262 0.183 -8.799 1.00 0.00 N ATOM 459 CA ASN A 34 -4.588 -0.002 -9.362 1.00 0.00 C ATOM 460 C ASN A 34 -5.197 -1.292 -8.808 1.00 0.00 C ATOM 461 O ASN A 34 -5.300 -2.290 -9.520 1.00 0.00 O ATOM 462 CB ASN A 34 -4.528 -0.124 -10.886 1.00 0.00 C ATOM 463 CG ASN A 34 -4.827 1.219 -11.556 1.00 0.00 C ATOM 464 OD1 ASN A 34 -5.386 2.127 -10.963 1.00 0.00 O ATOM 465 ND2 ASN A 34 -4.425 1.293 -12.821 1.00 0.00 N ATOM 0 H ASN A 34 -3.060 1.133 -8.488 1.00 0.00 H new ATOM 0 HA ASN A 34 -5.192 0.865 -9.093 1.00 0.00 H new ATOM 0 HB2 ASN A 34 -3.541 -0.473 -11.188 1.00 0.00 H new ATOM 0 HB3 ASN A 34 -5.247 -0.871 -11.223 1.00 0.00 H new ATOM 0 HD21 ASN A 34 -4.579 2.148 -13.356 1.00 0.00 H new ATOM 0 HD22 ASN A 34 -3.963 0.495 -13.257 1.00 0.00 H new ATOM 472 N ASN A 35 -5.585 -1.230 -7.543 1.00 0.00 N ATOM 473 CA ASN A 35 -6.181 -2.380 -6.886 1.00 0.00 C ATOM 474 C ASN A 35 -5.434 -3.647 -7.308 1.00 0.00 C ATOM 475 O ASN A 35 -5.864 -4.350 -8.220 1.00 0.00 O ATOM 476 CB ASN A 35 -7.650 -2.543 -7.284 1.00 0.00 C ATOM 477 CG ASN A 35 -8.184 -3.913 -6.862 1.00 0.00 C ATOM 478 OD1 ASN A 35 -8.924 -4.567 -7.578 1.00 0.00 O ATOM 479 ND2 ASN A 35 -7.770 -4.308 -5.661 1.00 0.00 N ATOM 0 H ASN A 35 -5.498 -0.401 -6.955 1.00 0.00 H new ATOM 0 HA ASN A 35 -6.114 -2.225 -5.809 1.00 0.00 H new ATOM 0 HB2 ASN A 35 -8.246 -1.758 -6.819 1.00 0.00 H new ATOM 0 HB3 ASN A 35 -7.753 -2.425 -8.363 1.00 0.00 H new ATOM 0 HD21 ASN A 35 -8.072 -5.208 -5.288 1.00 0.00 H new ATOM 0 HD22 ASN A 35 -7.150 -3.711 -5.113 1.00 0.00 H new ATOM 486 N SER A 36 -4.328 -3.899 -6.623 1.00 0.00 N ATOM 487 CA SER A 36 -3.518 -5.069 -6.915 1.00 0.00 C ATOM 488 C SER A 36 -2.679 -5.443 -5.692 1.00 0.00 C ATOM 489 O SER A 36 -1.692 -4.777 -5.384 1.00 0.00 O ATOM 490 CB SER A 36 -2.613 -4.823 -8.124 1.00 0.00 C ATOM 491 OG SER A 36 -1.831 -5.970 -8.448 1.00 0.00 O ATOM 0 H SER A 36 -3.974 -3.313 -5.867 1.00 0.00 H new ATOM 0 HA SER A 36 -4.186 -5.896 -7.156 1.00 0.00 H new ATOM 0 HB2 SER A 36 -3.224 -4.546 -8.983 1.00 0.00 H new ATOM 0 HB3 SER A 36 -1.953 -3.981 -7.917 1.00 0.00 H new ATOM 0 HG SER A 36 -1.919 -6.166 -9.404 1.00 0.00 H new ATOM 497 N LEU A 37 -3.102 -6.508 -5.027 1.00 0.00 N ATOM 498 CA LEU A 37 -2.402 -6.979 -3.844 1.00 0.00 C ATOM 499 C LEU A 37 -0.953 -7.306 -4.210 1.00 0.00 C ATOM 500 O LEU A 37 -0.023 -6.702 -3.678 1.00 0.00 O ATOM 501 CB LEU A 37 -3.155 -8.149 -3.206 1.00 0.00 C ATOM 502 CG LEU A 37 -2.382 -8.952 -2.158 1.00 0.00 C ATOM 503 CD1 LEU A 37 -2.254 -8.167 -0.851 1.00 0.00 C ATOM 504 CD2 LEU A 37 -3.018 -10.326 -1.942 1.00 0.00 C ATOM 0 H LEU A 37 -3.921 -7.058 -5.285 1.00 0.00 H new ATOM 0 HA LEU A 37 -2.370 -6.198 -3.084 1.00 0.00 H new ATOM 0 HB2 LEU A 37 -4.062 -7.762 -2.742 1.00 0.00 H new ATOM 0 HB3 LEU A 37 -3.468 -8.829 -3.998 1.00 0.00 H new ATOM 0 HG LEU A 37 -1.372 -9.120 -2.532 1.00 0.00 H new ATOM 0 HD11 LEU A 37 -1.701 -8.760 -0.123 1.00 0.00 H new ATOM 0 HD12 LEU A 37 -1.723 -7.234 -1.038 1.00 0.00 H new ATOM 0 HD13 LEU A 37 -3.247 -7.947 -0.460 1.00 0.00 H new ATOM 0 HD21 LEU A 37 -2.449 -10.876 -1.192 1.00 0.00 H new ATOM 0 HD22 LEU A 37 -4.045 -10.202 -1.599 1.00 0.00 H new ATOM 0 HD23 LEU A 37 -3.013 -10.881 -2.880 1.00 0.00 H new ATOM 516 N GLU A 38 -0.807 -8.261 -5.116 1.00 0.00 N ATOM 517 CA GLU A 38 0.513 -8.676 -5.560 1.00 0.00 C ATOM 518 C GLU A 38 1.394 -7.452 -5.820 1.00 0.00 C ATOM 519 O GLU A 38 2.408 -7.260 -5.151 1.00 0.00 O ATOM 520 CB GLU A 38 0.421 -9.559 -6.806 1.00 0.00 C ATOM 521 CG GLU A 38 0.232 -11.029 -6.423 1.00 0.00 C ATOM 522 CD GLU A 38 -1.242 -11.430 -6.499 1.00 0.00 C ATOM 523 OE1 GLU A 38 -2.083 -10.565 -6.172 1.00 0.00 O ATOM 524 OE2 GLU A 38 -1.495 -12.593 -6.881 1.00 0.00 O ATOM 0 H GLU A 38 -1.581 -8.760 -5.555 1.00 0.00 H new ATOM 0 HA GLU A 38 0.971 -9.269 -4.768 1.00 0.00 H new ATOM 0 HB2 GLU A 38 -0.412 -9.231 -7.428 1.00 0.00 H new ATOM 0 HB3 GLU A 38 1.327 -9.448 -7.402 1.00 0.00 H new ATOM 0 HG2 GLU A 38 0.819 -11.661 -7.090 1.00 0.00 H new ATOM 0 HG3 GLU A 38 0.607 -11.196 -5.413 1.00 0.00 H new ATOM 531 N ARG A 39 0.975 -6.657 -6.793 1.00 0.00 N ATOM 532 CA ARG A 39 1.714 -5.457 -7.150 1.00 0.00 C ATOM 533 C ARG A 39 1.868 -4.547 -5.930 1.00 0.00 C ATOM 534 O ARG A 39 2.947 -4.012 -5.682 1.00 0.00 O ATOM 535 CB ARG A 39 1.007 -4.687 -8.267 1.00 0.00 C ATOM 536 CG ARG A 39 1.176 -5.395 -9.613 1.00 0.00 C ATOM 537 CD ARG A 39 1.871 -4.486 -10.627 1.00 0.00 C ATOM 538 NE ARG A 39 3.336 -4.519 -10.417 1.00 0.00 N ATOM 539 CZ ARG A 39 4.134 -5.507 -10.844 1.00 0.00 C ATOM 540 NH1 ARG A 39 3.614 -6.549 -11.507 1.00 0.00 N ATOM 541 NH2 ARG A 39 5.452 -5.453 -10.608 1.00 0.00 N ATOM 0 H ARG A 39 0.133 -6.820 -7.346 1.00 0.00 H new ATOM 0 HA ARG A 39 2.698 -5.765 -7.504 1.00 0.00 H new ATOM 0 HB2 ARG A 39 -0.053 -4.591 -8.033 1.00 0.00 H new ATOM 0 HB3 ARG A 39 1.412 -3.677 -8.330 1.00 0.00 H new ATOM 0 HG2 ARG A 39 1.758 -6.307 -9.478 1.00 0.00 H new ATOM 0 HG3 ARG A 39 0.200 -5.694 -9.996 1.00 0.00 H new ATOM 0 HD2 ARG A 39 1.633 -4.810 -11.640 1.00 0.00 H new ATOM 0 HD3 ARG A 39 1.504 -3.465 -10.524 1.00 0.00 H new ATOM 0 HE ARG A 39 3.765 -3.741 -9.916 1.00 0.00 H new ATOM 0 HH11 ARG A 39 2.611 -6.590 -11.687 1.00 0.00 H new ATOM 0 HH12 ARG A 39 4.221 -7.301 -11.832 1.00 0.00 H new ATOM 0 HH21 ARG A 39 5.848 -4.660 -10.103 1.00 0.00 H new ATOM 0 HH22 ARG A 39 6.060 -6.205 -10.933 1.00 0.00 H new ATOM 555 N ALA A 40 0.772 -4.398 -5.200 1.00 0.00 N ATOM 556 CA ALA A 40 0.771 -3.561 -4.013 1.00 0.00 C ATOM 557 C ALA A 40 1.940 -3.962 -3.111 1.00 0.00 C ATOM 558 O ALA A 40 2.843 -3.163 -2.866 1.00 0.00 O ATOM 559 CB ALA A 40 -0.580 -3.680 -3.304 1.00 0.00 C ATOM 0 H ALA A 40 -0.122 -4.843 -5.408 1.00 0.00 H new ATOM 0 HA ALA A 40 0.906 -2.513 -4.282 1.00 0.00 H new ATOM 0 HB1 ALA A 40 -0.580 -3.052 -2.413 1.00 0.00 H new ATOM 0 HB2 ALA A 40 -1.374 -3.356 -3.977 1.00 0.00 H new ATOM 0 HB3 ALA A 40 -0.750 -4.718 -3.016 1.00 0.00 H new ATOM 565 N VAL A 41 1.885 -5.200 -2.641 1.00 0.00 N ATOM 566 CA VAL A 41 2.928 -5.717 -1.771 1.00 0.00 C ATOM 567 C VAL A 41 4.292 -5.252 -2.286 1.00 0.00 C ATOM 568 O VAL A 41 5.107 -4.740 -1.521 1.00 0.00 O ATOM 569 CB VAL A 41 2.815 -7.239 -1.666 1.00 0.00 C ATOM 570 CG1 VAL A 41 4.032 -7.831 -0.952 1.00 0.00 C ATOM 571 CG2 VAL A 41 1.517 -7.645 -0.966 1.00 0.00 C ATOM 0 H VAL A 41 1.135 -5.860 -2.846 1.00 0.00 H new ATOM 0 HA VAL A 41 2.812 -5.326 -0.760 1.00 0.00 H new ATOM 0 HB VAL A 41 2.791 -7.644 -2.678 1.00 0.00 H new ATOM 0 HG11 VAL A 41 3.927 -8.914 -0.891 1.00 0.00 H new ATOM 0 HG12 VAL A 41 4.936 -7.585 -1.509 1.00 0.00 H new ATOM 0 HG13 VAL A 41 4.102 -7.416 0.053 1.00 0.00 H new ATOM 0 HG21 VAL A 41 1.461 -8.732 -0.904 1.00 0.00 H new ATOM 0 HG22 VAL A 41 1.498 -7.223 0.039 1.00 0.00 H new ATOM 0 HG23 VAL A 41 0.665 -7.270 -1.533 1.00 0.00 H new ATOM 581 N ASP A 42 4.498 -5.448 -3.580 1.00 0.00 N ATOM 582 CA ASP A 42 5.750 -5.056 -4.206 1.00 0.00 C ATOM 583 C ASP A 42 5.969 -3.556 -4.001 1.00 0.00 C ATOM 584 O ASP A 42 7.068 -3.128 -3.650 1.00 0.00 O ATOM 585 CB ASP A 42 5.721 -5.329 -5.712 1.00 0.00 C ATOM 586 CG ASP A 42 5.385 -6.769 -6.102 1.00 0.00 C ATOM 587 OD1 ASP A 42 6.008 -7.678 -5.512 1.00 0.00 O ATOM 588 OD2 ASP A 42 4.512 -6.929 -6.982 1.00 0.00 O ATOM 0 H ASP A 42 3.820 -5.873 -4.212 1.00 0.00 H new ATOM 0 HA ASP A 42 6.552 -5.636 -3.750 1.00 0.00 H new ATOM 0 HB2 ASP A 42 4.990 -4.664 -6.172 1.00 0.00 H new ATOM 0 HB3 ASP A 42 6.694 -5.073 -6.131 1.00 0.00 H new ATOM 593 N TRP A 43 4.907 -2.798 -4.230 1.00 0.00 N ATOM 594 CA TRP A 43 4.970 -1.355 -4.075 1.00 0.00 C ATOM 595 C TRP A 43 5.265 -1.050 -2.605 1.00 0.00 C ATOM 596 O TRP A 43 5.914 -0.052 -2.292 1.00 0.00 O ATOM 597 CB TRP A 43 3.685 -0.693 -4.576 1.00 0.00 C ATOM 598 CG TRP A 43 3.778 0.829 -4.706 1.00 0.00 C ATOM 599 CD1 TRP A 43 4.111 1.545 -5.788 1.00 0.00 C ATOM 600 CD2 TRP A 43 3.520 1.798 -3.668 1.00 0.00 C ATOM 601 NE1 TRP A 43 4.087 2.900 -5.525 1.00 0.00 N ATOM 602 CE2 TRP A 43 3.717 3.058 -4.195 1.00 0.00 C ATOM 603 CE3 TRP A 43 3.134 1.616 -2.329 1.00 0.00 C ATOM 604 CZ2 TRP A 43 3.550 4.234 -3.453 1.00 0.00 C ATOM 605 CZ3 TRP A 43 2.972 2.800 -1.600 1.00 0.00 C ATOM 606 CH2 TRP A 43 3.166 4.076 -2.116 1.00 0.00 C ATOM 0 H TRP A 43 3.998 -3.156 -4.522 1.00 0.00 H new ATOM 0 HA TRP A 43 5.770 -0.936 -4.685 1.00 0.00 H new ATOM 0 HB2 TRP A 43 3.426 -1.115 -5.547 1.00 0.00 H new ATOM 0 HB3 TRP A 43 2.872 -0.940 -3.894 1.00 0.00 H new ATOM 0 HD1 TRP A 43 4.366 1.116 -6.746 1.00 0.00 H new ATOM 0 HE1 TRP A 43 4.301 3.647 -6.185 1.00 0.00 H new ATOM 0 HE3 TRP A 43 2.975 0.639 -1.896 1.00 0.00 H new ATOM 0 HZ2 TRP A 43 3.709 5.209 -3.888 1.00 0.00 H new ATOM 0 HZ3 TRP A 43 2.676 2.716 -0.565 1.00 0.00 H new ATOM 0 HH2 TRP A 43 3.021 4.942 -1.488 1.00 0.00 H new ATOM 617 N ILE A 44 4.775 -1.927 -1.741 1.00 0.00 N ATOM 618 CA ILE A 44 4.979 -1.764 -0.312 1.00 0.00 C ATOM 619 C ILE A 44 6.448 -2.026 0.023 1.00 0.00 C ATOM 620 O ILE A 44 7.179 -1.107 0.390 1.00 0.00 O ATOM 621 CB ILE A 44 4.003 -2.644 0.472 1.00 0.00 C ATOM 622 CG1 ILE A 44 2.622 -1.992 0.555 1.00 0.00 C ATOM 623 CG2 ILE A 44 4.561 -2.984 1.856 1.00 0.00 C ATOM 624 CD1 ILE A 44 1.605 -2.940 1.195 1.00 0.00 C ATOM 0 H ILE A 44 4.237 -2.753 -2.003 1.00 0.00 H new ATOM 0 HA ILE A 44 4.761 -0.739 -0.011 1.00 0.00 H new ATOM 0 HB ILE A 44 3.883 -3.584 -0.066 1.00 0.00 H new ATOM 0 HG12 ILE A 44 2.684 -1.073 1.138 1.00 0.00 H new ATOM 0 HG13 ILE A 44 2.287 -1.714 -0.444 1.00 0.00 H new ATOM 0 HG21 ILE A 44 3.848 -3.610 2.392 1.00 0.00 H new ATOM 0 HG22 ILE A 44 5.504 -3.520 1.747 1.00 0.00 H new ATOM 0 HG23 ILE A 44 4.729 -2.064 2.416 1.00 0.00 H new ATOM 0 HD11 ILE A 44 0.632 -2.452 1.242 1.00 0.00 H new ATOM 0 HD12 ILE A 44 1.527 -3.848 0.597 1.00 0.00 H new ATOM 0 HD13 ILE A 44 1.931 -3.197 2.203 1.00 0.00 H new ATOM 636 N PHE A 45 6.839 -3.285 -0.116 1.00 0.00 N ATOM 637 CA PHE A 45 8.208 -3.679 0.167 1.00 0.00 C ATOM 638 C PHE A 45 9.198 -2.638 -0.358 1.00 0.00 C ATOM 639 O PHE A 45 10.173 -2.307 0.316 1.00 0.00 O ATOM 640 CB PHE A 45 8.450 -5.006 -0.556 1.00 0.00 C ATOM 641 CG PHE A 45 8.224 -6.241 0.317 1.00 0.00 C ATOM 642 CD1 PHE A 45 7.011 -6.452 0.895 1.00 0.00 C ATOM 643 CD2 PHE A 45 9.235 -7.128 0.516 1.00 0.00 C ATOM 644 CE1 PHE A 45 6.801 -7.599 1.706 1.00 0.00 C ATOM 645 CE2 PHE A 45 9.025 -8.275 1.326 1.00 0.00 C ATOM 646 CZ PHE A 45 7.812 -8.486 1.904 1.00 0.00 C ATOM 0 H PHE A 45 6.231 -4.045 -0.421 1.00 0.00 H new ATOM 0 HA PHE A 45 8.354 -3.769 1.243 1.00 0.00 H new ATOM 0 HB2 PHE A 45 7.791 -5.061 -1.423 1.00 0.00 H new ATOM 0 HB3 PHE A 45 9.473 -5.022 -0.932 1.00 0.00 H new ATOM 0 HD1 PHE A 45 6.208 -5.748 0.737 1.00 0.00 H new ATOM 0 HD2 PHE A 45 10.198 -6.960 0.058 1.00 0.00 H new ATOM 0 HE1 PHE A 45 5.838 -7.766 2.165 1.00 0.00 H new ATOM 0 HE2 PHE A 45 9.828 -8.980 1.483 1.00 0.00 H new ATOM 0 HZ PHE A 45 7.652 -9.358 2.520 1.00 0.00 H new ATOM 656 N SER A 46 8.915 -2.149 -1.557 1.00 0.00 N ATOM 657 CA SER A 46 9.768 -1.152 -2.180 1.00 0.00 C ATOM 658 C SER A 46 9.903 0.067 -1.264 1.00 0.00 C ATOM 659 O SER A 46 11.007 0.564 -1.046 1.00 0.00 O ATOM 660 CB SER A 46 9.219 -0.732 -3.545 1.00 0.00 C ATOM 661 OG SER A 46 9.854 0.445 -4.036 1.00 0.00 O ATOM 0 H SER A 46 8.106 -2.425 -2.113 1.00 0.00 H new ATOM 0 HA SER A 46 10.753 -1.593 -2.335 1.00 0.00 H new ATOM 0 HB2 SER A 46 9.360 -1.544 -4.258 1.00 0.00 H new ATOM 0 HB3 SER A 46 8.146 -0.559 -3.467 1.00 0.00 H new ATOM 0 HG SER A 46 9.477 0.680 -4.910 1.00 0.00 H new