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= -2.43 USER MOD Single : A 14 THR OG1 : rot 180:sc= 0 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 -162:sc= -1.46 (180deg=-1.83) USER MOD Single : A 22 SER OG : rot 180:sc= 0 USER MOD Single : A 25 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 28 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 33 THR OG1 : rot -26:sc= 0.334 USER MOD Single : A 34 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 35 ASN : amide:sc= -0.533 K(o=-0.53,f=-3.9!) USER MOD Single : A 36 SER OG : rot 180:sc= 0 USER MOD Single : A 46 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 80 N PRO A 9 -10.650 -3.428 -2.673 1.00 0.00 N ATOM 81 CA PRO A 9 -11.027 -4.673 -2.025 1.00 0.00 C ATOM 82 C PRO A 9 -10.553 -4.700 -0.571 1.00 0.00 C ATOM 83 O PRO A 9 -9.695 -3.911 -0.179 1.00 0.00 O ATOM 84 CB PRO A 9 -10.397 -5.765 -2.875 1.00 0.00 C ATOM 85 CG PRO A 9 -9.312 -5.083 -3.693 1.00 0.00 C ATOM 86 CD PRO A 9 -9.531 -3.582 -3.597 1.00 0.00 C ATOM 0 HA PRO A 9 -12.107 -4.806 -1.965 1.00 0.00 H new ATOM 0 HB2 PRO A 9 -9.977 -6.553 -2.250 1.00 0.00 H new ATOM 0 HB3 PRO A 9 -11.139 -6.233 -3.523 1.00 0.00 H new ATOM 0 HG2 PRO A 9 -8.325 -5.350 -3.316 1.00 0.00 H new ATOM 0 HG3 PRO A 9 -9.355 -5.410 -4.732 1.00 0.00 H new ATOM 0 HD2 PRO A 9 -8.640 -3.075 -3.227 1.00 0.00 H new ATOM 0 HD3 PRO A 9 -9.761 -3.152 -4.572 1.00 0.00 H new ATOM 94 N GLU A 10 -11.132 -5.617 0.190 1.00 0.00 N ATOM 95 CA GLU A 10 -10.780 -5.757 1.593 1.00 0.00 C ATOM 96 C GLU A 10 -9.655 -6.781 1.758 1.00 0.00 C ATOM 97 O GLU A 10 -8.600 -6.467 2.308 1.00 0.00 O ATOM 98 CB GLU A 10 -12.001 -6.145 2.429 1.00 0.00 C ATOM 99 CG GLU A 10 -12.556 -4.935 3.182 1.00 0.00 C ATOM 100 CD GLU A 10 -12.240 -5.026 4.676 1.00 0.00 C ATOM 101 OE1 GLU A 10 -11.091 -4.689 5.035 1.00 0.00 O ATOM 102 OE2 GLU A 10 -13.154 -5.432 5.426 1.00 0.00 O ATOM 0 H GLU A 10 -11.843 -6.271 -0.139 1.00 0.00 H new ATOM 0 HA GLU A 10 -10.424 -4.793 1.956 1.00 0.00 H new ATOM 0 HB2 GLU A 10 -12.773 -6.560 1.781 1.00 0.00 H new ATOM 0 HB3 GLU A 10 -11.727 -6.925 3.139 1.00 0.00 H new ATOM 0 HG2 GLU A 10 -12.129 -4.020 2.772 1.00 0.00 H new ATOM 0 HG3 GLU A 10 -13.635 -4.876 3.038 1.00 0.00 H new ATOM 109 N ASP A 11 -9.918 -7.985 1.271 1.00 0.00 N ATOM 110 CA ASP A 11 -8.941 -9.057 1.358 1.00 0.00 C ATOM 111 C ASP A 11 -7.547 -8.495 1.070 1.00 0.00 C ATOM 112 O ASP A 11 -6.646 -8.607 1.900 1.00 0.00 O ATOM 113 CB ASP A 11 -9.231 -10.151 0.328 1.00 0.00 C ATOM 114 CG ASP A 11 -9.925 -11.396 0.885 1.00 0.00 C ATOM 115 OD1 ASP A 11 -9.555 -11.796 2.010 1.00 0.00 O ATOM 116 OD2 ASP A 11 -10.810 -11.918 0.174 1.00 0.00 O ATOM 0 H ASP A 11 -10.794 -8.242 0.815 1.00 0.00 H new ATOM 0 HA ASP A 11 -8.994 -9.482 2.360 1.00 0.00 H new ATOM 0 HB2 ASP A 11 -9.853 -9.730 -0.462 1.00 0.00 H new ATOM 0 HB3 ASP A 11 -8.291 -10.453 -0.133 1.00 0.00 H new ATOM 121 N CYS A 12 -7.414 -7.903 -0.107 1.00 0.00 N ATOM 122 CA CYS A 12 -6.145 -7.323 -0.514 1.00 0.00 C ATOM 123 C CYS A 12 -5.566 -6.552 0.674 1.00 0.00 C ATOM 124 O CYS A 12 -4.472 -6.861 1.145 1.00 0.00 O ATOM 125 CB CYS A 12 -6.299 -6.435 -1.750 1.00 0.00 C ATOM 126 SG CYS A 12 -6.779 -7.451 -3.195 1.00 0.00 S ATOM 0 H CYS A 12 -8.164 -7.812 -0.792 1.00 0.00 H new ATOM 0 HA CYS A 12 -5.456 -8.117 -0.802 1.00 0.00 H new ATOM 0 HB2 CYS A 12 -7.053 -5.670 -1.566 1.00 0.00 H new ATOM 0 HB3 CYS A 12 -5.362 -5.917 -1.955 1.00 0.00 H new ATOM 0 HG CYS A 12 -6.909 -6.687 -4.239 1.00 0.00 H new ATOM 132 N VAL A 13 -6.325 -5.565 1.125 1.00 0.00 N ATOM 133 CA VAL A 13 -5.902 -4.748 2.249 1.00 0.00 C ATOM 134 C VAL A 13 -5.591 -5.652 3.443 1.00 0.00 C ATOM 135 O VAL A 13 -4.488 -5.611 3.987 1.00 0.00 O ATOM 136 CB VAL A 13 -6.965 -3.692 2.559 1.00 0.00 C ATOM 137 CG1 VAL A 13 -6.697 -3.024 3.909 1.00 0.00 C ATOM 138 CG2 VAL A 13 -7.048 -2.652 1.439 1.00 0.00 C ATOM 0 H VAL A 13 -7.232 -5.312 0.732 1.00 0.00 H new ATOM 0 HA VAL A 13 -4.988 -4.207 2.004 1.00 0.00 H new ATOM 0 HB VAL A 13 -7.930 -4.196 2.620 1.00 0.00 H new ATOM 0 HG11 VAL A 13 -7.467 -2.278 4.105 1.00 0.00 H new ATOM 0 HG12 VAL A 13 -6.713 -3.777 4.697 1.00 0.00 H new ATOM 0 HG13 VAL A 13 -5.720 -2.541 3.888 1.00 0.00 H new ATOM 0 HG21 VAL A 13 -7.811 -1.913 1.684 1.00 0.00 H new ATOM 0 HG22 VAL A 13 -6.084 -2.156 1.331 1.00 0.00 H new ATOM 0 HG23 VAL A 13 -7.309 -3.146 0.503 1.00 0.00 H new ATOM 148 N THR A 14 -6.582 -6.448 3.815 1.00 0.00 N ATOM 149 CA THR A 14 -6.429 -7.361 4.935 1.00 0.00 C ATOM 150 C THR A 14 -5.056 -8.035 4.889 1.00 0.00 C ATOM 151 O THR A 14 -4.219 -7.808 5.761 1.00 0.00 O ATOM 152 CB THR A 14 -7.594 -8.352 4.901 1.00 0.00 C ATOM 153 OG1 THR A 14 -8.709 -7.593 5.360 1.00 0.00 O ATOM 154 CG2 THR A 14 -7.447 -9.465 5.940 1.00 0.00 C ATOM 0 H THR A 14 -7.495 -6.480 3.361 1.00 0.00 H new ATOM 0 HA THR A 14 -6.464 -6.830 5.886 1.00 0.00 H new ATOM 0 HB THR A 14 -7.667 -8.792 3.906 1.00 0.00 H new ATOM 0 HG1 THR A 14 -9.509 -8.159 5.368 1.00 0.00 H new ATOM 0 HG21 THR A 14 -8.300 -10.140 5.873 1.00 0.00 H new ATOM 0 HG22 THR A 14 -6.529 -10.021 5.751 1.00 0.00 H new ATOM 0 HG23 THR A 14 -7.407 -9.028 6.938 1.00 0.00 H new ATOM 162 N THR A 15 -4.868 -8.851 3.862 1.00 0.00 N ATOM 163 CA THR A 15 -3.611 -9.560 3.691 1.00 0.00 C ATOM 164 C THR A 15 -2.434 -8.660 4.073 1.00 0.00 C ATOM 165 O THR A 15 -1.600 -9.038 4.894 1.00 0.00 O ATOM 166 CB THR A 15 -3.546 -10.065 2.248 1.00 0.00 C ATOM 167 OG1 THR A 15 -4.486 -11.135 2.212 1.00 0.00 O ATOM 168 CG2 THR A 15 -2.209 -10.733 1.921 1.00 0.00 C ATOM 0 H THR A 15 -5.565 -9.037 3.140 1.00 0.00 H new ATOM 0 HA THR A 15 -3.550 -10.422 4.356 1.00 0.00 H new ATOM 0 HB THR A 15 -3.713 -9.232 1.565 1.00 0.00 H new ATOM 0 HG1 THR A 15 -4.510 -11.520 1.311 1.00 0.00 H new ATOM 0 HG21 THR A 15 -2.216 -11.073 0.885 1.00 0.00 H new ATOM 0 HG22 THR A 15 -1.400 -10.016 2.062 1.00 0.00 H new ATOM 0 HG23 THR A 15 -2.057 -11.586 2.582 1.00 0.00 H new ATOM 176 N ILE A 16 -2.405 -7.486 3.459 1.00 0.00 N ATOM 177 CA ILE A 16 -1.345 -6.529 3.725 1.00 0.00 C ATOM 178 C ILE A 16 -1.275 -6.256 5.229 1.00 0.00 C ATOM 179 O ILE A 16 -0.318 -6.654 5.892 1.00 0.00 O ATOM 180 CB ILE A 16 -1.536 -5.268 2.880 1.00 0.00 C ATOM 181 CG1 ILE A 16 -1.293 -5.560 1.397 1.00 0.00 C ATOM 182 CG2 ILE A 16 -0.656 -4.126 3.391 1.00 0.00 C ATOM 183 CD1 ILE A 16 -1.879 -4.454 0.518 1.00 0.00 C ATOM 0 H ILE A 16 -3.099 -7.176 2.778 1.00 0.00 H new ATOM 0 HA ILE A 16 -0.379 -6.939 3.430 1.00 0.00 H new ATOM 0 HB ILE A 16 -2.572 -4.944 2.979 1.00 0.00 H new ATOM 0 HG12 ILE A 16 -0.223 -5.649 1.211 1.00 0.00 H new ATOM 0 HG13 ILE A 16 -1.743 -6.517 1.132 1.00 0.00 H new ATOM 0 HG21 ILE A 16 -0.811 -3.242 2.772 1.00 0.00 H new ATOM 0 HG22 ILE A 16 -0.920 -3.897 4.424 1.00 0.00 H new ATOM 0 HG23 ILE A 16 0.391 -4.424 3.342 1.00 0.00 H new ATOM 0 HD11 ILE A 16 -1.693 -4.686 -0.531 1.00 0.00 H new ATOM 0 HD12 ILE A 16 -2.953 -4.384 0.689 1.00 0.00 H new ATOM 0 HD13 ILE A 16 -1.409 -3.503 0.768 1.00 0.00 H new ATOM 195 N VAL A 17 -2.301 -5.580 5.724 1.00 0.00 N ATOM 196 CA VAL A 17 -2.368 -5.249 7.137 1.00 0.00 C ATOM 197 C VAL A 17 -1.966 -6.473 7.962 1.00 0.00 C ATOM 198 O VAL A 17 -1.196 -6.357 8.915 1.00 0.00 O ATOM 199 CB VAL A 17 -3.763 -4.725 7.486 1.00 0.00 C ATOM 200 CG1 VAL A 17 -3.883 -4.443 8.985 1.00 0.00 C ATOM 201 CG2 VAL A 17 -4.102 -3.479 6.665 1.00 0.00 C ATOM 0 H VAL A 17 -3.093 -5.252 5.171 1.00 0.00 H new ATOM 0 HA VAL A 17 -1.666 -4.450 7.376 1.00 0.00 H new ATOM 0 HB VAL A 17 -4.486 -5.500 7.232 1.00 0.00 H new ATOM 0 HG11 VAL A 17 -4.884 -4.072 9.206 1.00 0.00 H new ATOM 0 HG12 VAL A 17 -3.705 -5.362 9.543 1.00 0.00 H new ATOM 0 HG13 VAL A 17 -3.146 -3.694 9.274 1.00 0.00 H new ATOM 0 HG21 VAL A 17 -5.098 -3.127 6.932 1.00 0.00 H new ATOM 0 HG22 VAL A 17 -3.373 -2.696 6.874 1.00 0.00 H new ATOM 0 HG23 VAL A 17 -4.077 -3.725 5.603 1.00 0.00 H new ATOM 211 N SER A 18 -2.504 -7.617 7.567 1.00 0.00 N ATOM 212 CA SER A 18 -2.210 -8.861 8.258 1.00 0.00 C ATOM 213 C SER A 18 -0.701 -8.999 8.468 1.00 0.00 C ATOM 214 O SER A 18 -0.255 -9.411 9.538 1.00 0.00 O ATOM 215 CB SER A 18 -2.751 -10.063 7.482 1.00 0.00 C ATOM 216 OG SER A 18 -3.928 -10.600 8.079 1.00 0.00 O ATOM 0 H SER A 18 -3.142 -7.709 6.777 1.00 0.00 H new ATOM 0 HA SER A 18 -2.704 -8.838 9.229 1.00 0.00 H new ATOM 0 HB2 SER A 18 -2.969 -9.764 6.457 1.00 0.00 H new ATOM 0 HB3 SER A 18 -1.985 -10.837 7.432 1.00 0.00 H new ATOM 0 HG SER A 18 -4.242 -11.364 7.552 1.00 0.00 H new ATOM 222 N MET A 19 0.043 -8.646 7.431 1.00 0.00 N ATOM 223 CA MET A 19 1.493 -8.725 7.488 1.00 0.00 C ATOM 224 C MET A 19 2.052 -7.778 8.552 1.00 0.00 C ATOM 225 O MET A 19 3.148 -7.994 9.066 1.00 0.00 O ATOM 226 CB MET A 19 2.079 -8.363 6.122 1.00 0.00 C ATOM 227 CG MET A 19 1.271 -9.002 4.992 1.00 0.00 C ATOM 228 SD MET A 19 2.367 -9.566 3.701 1.00 0.00 S ATOM 229 CE MET A 19 1.655 -8.722 2.298 1.00 0.00 C ATOM 0 H MET A 19 -0.331 -8.304 6.546 1.00 0.00 H new ATOM 0 HA MET A 19 1.772 -9.745 7.753 1.00 0.00 H new ATOM 0 HB2 MET A 19 2.086 -7.280 6.001 1.00 0.00 H new ATOM 0 HB3 MET A 19 3.115 -8.697 6.067 1.00 0.00 H new ATOM 0 HG2 MET A 19 0.689 -9.839 5.378 1.00 0.00 H new ATOM 0 HG3 MET A 19 0.561 -8.280 4.588 1.00 0.00 H new ATOM 0 HE1 MET A 19 1.998 -9.194 1.377 1.00 0.00 H new ATOM 0 HE2 MET A 19 0.568 -8.779 2.352 1.00 0.00 H new ATOM 0 HE3 MET A 19 1.964 -7.677 2.307 1.00 0.00 H new ATOM 239 N GLY A 20 1.273 -6.749 8.850 1.00 0.00 N ATOM 240 CA GLY A 20 1.677 -5.768 9.843 1.00 0.00 C ATOM 241 C GLY A 20 1.924 -4.403 9.197 1.00 0.00 C ATOM 242 O GLY A 20 2.677 -3.588 9.728 1.00 0.00 O ATOM 0 H GLY A 20 0.364 -6.573 8.421 1.00 0.00 H new ATOM 0 HA2 GLY A 20 0.904 -5.678 10.606 1.00 0.00 H new ATOM 0 HA3 GLY A 20 2.583 -6.106 10.345 1.00 0.00 H new ATOM 246 N PHE A 21 1.276 -4.197 8.059 1.00 0.00 N ATOM 247 CA PHE A 21 1.417 -2.945 7.335 1.00 0.00 C ATOM 248 C PHE A 21 0.320 -1.955 7.734 1.00 0.00 C ATOM 249 O PHE A 21 -0.680 -2.341 8.337 1.00 0.00 O ATOM 250 CB PHE A 21 1.276 -3.271 5.847 1.00 0.00 C ATOM 251 CG PHE A 21 2.490 -3.984 5.249 1.00 0.00 C ATOM 252 CD1 PHE A 21 3.685 -3.340 5.167 1.00 0.00 C ATOM 253 CD2 PHE A 21 2.375 -5.262 4.798 1.00 0.00 C ATOM 254 CE1 PHE A 21 4.812 -4.001 4.612 1.00 0.00 C ATOM 255 CE2 PHE A 21 3.502 -5.924 4.243 1.00 0.00 C ATOM 256 CZ PHE A 21 4.697 -5.279 4.162 1.00 0.00 C ATOM 0 H PHE A 21 0.653 -4.875 7.621 1.00 0.00 H new ATOM 0 HA PHE A 21 2.381 -2.490 7.562 1.00 0.00 H new ATOM 0 HB2 PHE A 21 0.394 -3.895 5.704 1.00 0.00 H new ATOM 0 HB3 PHE A 21 1.104 -2.346 5.297 1.00 0.00 H new ATOM 0 HD1 PHE A 21 3.777 -2.325 5.524 1.00 0.00 H new ATOM 0 HD2 PHE A 21 1.426 -5.774 4.862 1.00 0.00 H new ATOM 0 HE1 PHE A 21 5.761 -3.489 4.547 1.00 0.00 H new ATOM 0 HE2 PHE A 21 3.410 -6.939 3.885 1.00 0.00 H new ATOM 0 HZ PHE A 21 5.555 -5.782 3.740 1.00 0.00 H new ATOM 266 N SER A 22 0.546 -0.698 7.381 1.00 0.00 N ATOM 267 CA SER A 22 -0.411 0.350 7.695 1.00 0.00 C ATOM 268 C SER A 22 -1.553 0.338 6.677 1.00 0.00 C ATOM 269 O SER A 22 -1.322 0.167 5.481 1.00 0.00 O ATOM 270 CB SER A 22 0.265 1.723 7.718 1.00 0.00 C ATOM 271 OG SER A 22 1.575 1.664 8.276 1.00 0.00 O ATOM 0 H SER A 22 1.377 -0.382 6.881 1.00 0.00 H new ATOM 0 HA SER A 22 -0.816 0.157 8.688 1.00 0.00 H new ATOM 0 HB2 SER A 22 0.321 2.117 6.703 1.00 0.00 H new ATOM 0 HB3 SER A 22 -0.344 2.417 8.296 1.00 0.00 H new ATOM 0 HG SER A 22 1.973 2.559 8.271 1.00 0.00 H new ATOM 277 N ARG A 23 -2.761 0.522 7.189 1.00 0.00 N ATOM 278 CA ARG A 23 -3.940 0.535 6.340 1.00 0.00 C ATOM 279 C ARG A 23 -3.739 1.497 5.167 1.00 0.00 C ATOM 280 O ARG A 23 -3.940 1.125 4.012 1.00 0.00 O ATOM 281 CB ARG A 23 -5.182 0.953 7.128 1.00 0.00 C ATOM 282 CG ARG A 23 -5.482 -0.043 8.250 1.00 0.00 C ATOM 283 CD ARG A 23 -6.985 -0.128 8.521 1.00 0.00 C ATOM 284 NE ARG A 23 -7.228 -0.345 9.965 1.00 0.00 N ATOM 285 CZ ARG A 23 -7.165 0.622 10.890 1.00 0.00 C ATOM 286 NH1 ARG A 23 -6.867 1.878 10.528 1.00 0.00 N ATOM 287 NH2 ARG A 23 -7.400 0.334 12.177 1.00 0.00 N ATOM 0 H ARG A 23 -2.949 0.663 8.182 1.00 0.00 H new ATOM 0 HA ARG A 23 -4.088 -0.477 5.963 1.00 0.00 H new ATOM 0 HB2 ARG A 23 -5.032 1.947 7.550 1.00 0.00 H new ATOM 0 HB3 ARG A 23 -6.038 1.018 6.456 1.00 0.00 H new ATOM 0 HG2 ARG A 23 -5.102 -1.028 7.978 1.00 0.00 H new ATOM 0 HG3 ARG A 23 -4.962 0.260 9.159 1.00 0.00 H new ATOM 0 HD2 ARG A 23 -7.474 0.790 8.196 1.00 0.00 H new ATOM 0 HD3 ARG A 23 -7.421 -0.943 7.944 1.00 0.00 H new ATOM 0 HE ARG A 23 -7.458 -1.289 10.275 1.00 0.00 H new ATOM 0 HH11 ARG A 23 -6.688 2.098 9.548 1.00 0.00 H new ATOM 0 HH12 ARG A 23 -6.819 2.614 11.233 1.00 0.00 H new ATOM 0 HH21 ARG A 23 -7.627 -0.622 12.453 1.00 0.00 H new ATOM 0 HH22 ARG A 23 -7.352 1.070 12.881 1.00 0.00 H new ATOM 301 N ASP A 24 -3.347 2.717 5.505 1.00 0.00 N ATOM 302 CA ASP A 24 -3.117 3.736 4.495 1.00 0.00 C ATOM 303 C ASP A 24 -2.220 3.164 3.395 1.00 0.00 C ATOM 304 O ASP A 24 -2.563 3.226 2.216 1.00 0.00 O ATOM 305 CB ASP A 24 -2.413 4.955 5.093 1.00 0.00 C ATOM 306 CG ASP A 24 -3.286 5.825 6.000 1.00 0.00 C ATOM 307 OD1 ASP A 24 -4.487 5.953 5.679 1.00 0.00 O ATOM 308 OD2 ASP A 24 -2.732 6.343 6.994 1.00 0.00 O ATOM 0 H ASP A 24 -3.183 3.023 6.464 1.00 0.00 H new ATOM 0 HA ASP A 24 -4.085 4.039 4.095 1.00 0.00 H new ATOM 0 HB2 ASP A 24 -1.550 4.613 5.664 1.00 0.00 H new ATOM 0 HB3 ASP A 24 -2.033 5.572 4.279 1.00 0.00 H new ATOM 313 N GLN A 25 -1.089 2.622 3.821 1.00 0.00 N ATOM 314 CA GLN A 25 -0.140 2.040 2.887 1.00 0.00 C ATOM 315 C GLN A 25 -0.852 1.071 1.941 1.00 0.00 C ATOM 316 O GLN A 25 -0.748 1.199 0.722 1.00 0.00 O ATOM 317 CB GLN A 25 1.002 1.342 3.629 1.00 0.00 C ATOM 318 CG GLN A 25 1.877 2.357 4.368 1.00 0.00 C ATOM 319 CD GLN A 25 3.314 2.326 3.845 1.00 0.00 C ATOM 320 OE1 GLN A 25 4.135 1.523 4.259 1.00 0.00 O ATOM 321 NE2 GLN A 25 3.572 3.241 2.915 1.00 0.00 N ATOM 0 H GLN A 25 -0.808 2.573 4.800 1.00 0.00 H new ATOM 0 HA GLN A 25 0.294 2.844 2.293 1.00 0.00 H new ATOM 0 HB2 GLN A 25 0.593 0.623 4.339 1.00 0.00 H new ATOM 0 HB3 GLN A 25 1.610 0.779 2.921 1.00 0.00 H new ATOM 0 HG2 GLN A 25 1.463 3.358 4.244 1.00 0.00 H new ATOM 0 HG3 GLN A 25 1.870 2.139 5.436 1.00 0.00 H new ATOM 0 HE21 GLN A 25 2.839 3.883 2.614 1.00 0.00 H new ATOM 0 HE22 GLN A 25 4.503 3.301 2.503 1.00 0.00 H new ATOM 330 N ALA A 26 -1.560 0.124 2.539 1.00 0.00 N ATOM 331 CA ALA A 26 -2.289 -0.866 1.765 1.00 0.00 C ATOM 332 C ALA A 26 -3.184 -0.154 0.748 1.00 0.00 C ATOM 333 O ALA A 26 -3.083 -0.399 -0.453 1.00 0.00 O ATOM 334 CB ALA A 26 -3.084 -1.769 2.710 1.00 0.00 C ATOM 0 H ALA A 26 -1.644 0.021 3.550 1.00 0.00 H new ATOM 0 HA ALA A 26 -1.600 -1.502 1.209 1.00 0.00 H new ATOM 0 HB1 ALA A 26 -3.631 -2.512 2.129 1.00 0.00 H new ATOM 0 HB2 ALA A 26 -2.400 -2.274 3.392 1.00 0.00 H new ATOM 0 HB3 ALA A 26 -3.788 -1.166 3.283 1.00 0.00 H new ATOM 340 N LEU A 27 -4.041 0.713 1.268 1.00 0.00 N ATOM 341 CA LEU A 27 -4.953 1.462 0.421 1.00 0.00 C ATOM 342 C LEU A 27 -4.155 2.195 -0.659 1.00 0.00 C ATOM 343 O LEU A 27 -4.406 2.018 -1.850 1.00 0.00 O ATOM 344 CB LEU A 27 -5.835 2.384 1.266 1.00 0.00 C ATOM 345 CG LEU A 27 -6.912 1.696 2.106 1.00 0.00 C ATOM 346 CD1 LEU A 27 -7.036 2.352 3.483 1.00 0.00 C ATOM 347 CD2 LEU A 27 -8.250 1.665 1.364 1.00 0.00 C ATOM 0 H LEU A 27 -4.123 0.913 2.265 1.00 0.00 H new ATOM 0 HA LEU A 27 -5.637 0.786 -0.092 1.00 0.00 H new ATOM 0 HB2 LEU A 27 -5.192 2.957 1.934 1.00 0.00 H new ATOM 0 HB3 LEU A 27 -6.321 3.098 0.601 1.00 0.00 H new ATOM 0 HG LEU A 27 -6.609 0.661 2.268 1.00 0.00 H new ATOM 0 HD11 LEU A 27 -7.809 1.844 4.060 1.00 0.00 H new ATOM 0 HD12 LEU A 27 -6.084 2.279 4.008 1.00 0.00 H new ATOM 0 HD13 LEU A 27 -7.304 3.402 3.363 1.00 0.00 H new ATOM 0 HD21 LEU A 27 -8.998 1.170 1.983 1.00 0.00 H new ATOM 0 HD22 LEU A 27 -8.572 2.684 1.151 1.00 0.00 H new ATOM 0 HD23 LEU A 27 -8.135 1.118 0.428 1.00 0.00 H new ATOM 359 N LYS A 28 -3.208 3.003 -0.204 1.00 0.00 N ATOM 360 CA LYS A 28 -2.371 3.764 -1.116 1.00 0.00 C ATOM 361 C LYS A 28 -1.799 2.825 -2.180 1.00 0.00 C ATOM 362 O LYS A 28 -2.095 2.969 -3.365 1.00 0.00 O ATOM 363 CB LYS A 28 -1.304 4.540 -0.343 1.00 0.00 C ATOM 364 CG LYS A 28 -1.520 6.049 -0.474 1.00 0.00 C ATOM 365 CD LYS A 28 -0.212 6.812 -0.254 1.00 0.00 C ATOM 366 CE LYS A 28 0.061 7.014 1.238 1.00 0.00 C ATOM 367 NZ LYS A 28 -0.055 8.445 1.596 1.00 0.00 N ATOM 0 H LYS A 28 -3.002 3.147 0.785 1.00 0.00 H new ATOM 0 HA LYS A 28 -2.963 4.516 -1.638 1.00 0.00 H new ATOM 0 HB2 LYS A 28 -1.333 4.255 0.709 1.00 0.00 H new ATOM 0 HB3 LYS A 28 -0.315 4.277 -0.718 1.00 0.00 H new ATOM 0 HG2 LYS A 28 -1.917 6.279 -1.463 1.00 0.00 H new ATOM 0 HG3 LYS A 28 -2.263 6.378 0.252 1.00 0.00 H new ATOM 0 HD2 LYS A 28 0.614 6.264 -0.707 1.00 0.00 H new ATOM 0 HD3 LYS A 28 -0.263 7.780 -0.752 1.00 0.00 H new ATOM 0 HE2 LYS A 28 -0.645 6.427 1.826 1.00 0.00 H new ATOM 0 HE3 LYS A 28 1.059 6.651 1.484 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 0.133 8.565 2.612 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 0.636 8.997 1.048 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 -1.015 8.780 1.380 1.00 0.00 H new ATOM 381 N ALA A 29 -0.990 1.883 -1.718 1.00 0.00 N ATOM 382 CA ALA A 29 -0.374 0.920 -2.615 1.00 0.00 C ATOM 383 C ALA A 29 -1.394 0.485 -3.669 1.00 0.00 C ATOM 384 O ALA A 29 -1.217 0.751 -4.857 1.00 0.00 O ATOM 385 CB ALA A 29 0.166 -0.260 -1.805 1.00 0.00 C ATOM 0 H ALA A 29 -0.747 1.766 -0.734 1.00 0.00 H new ATOM 0 HA ALA A 29 0.470 1.369 -3.139 1.00 0.00 H new ATOM 0 HB1 ALA A 29 0.628 -0.982 -2.478 1.00 0.00 H new ATOM 0 HB2 ALA A 29 0.908 0.098 -1.092 1.00 0.00 H new ATOM 0 HB3 ALA A 29 -0.653 -0.737 -1.267 1.00 0.00 H new ATOM 391 N LEU A 30 -2.440 -0.176 -3.196 1.00 0.00 N ATOM 392 CA LEU A 30 -3.490 -0.650 -4.083 1.00 0.00 C ATOM 393 C LEU A 30 -3.781 0.418 -5.138 1.00 0.00 C ATOM 394 O LEU A 30 -3.507 0.220 -6.320 1.00 0.00 O ATOM 395 CB LEU A 30 -4.721 -1.073 -3.278 1.00 0.00 C ATOM 396 CG LEU A 30 -4.613 -2.408 -2.538 1.00 0.00 C ATOM 397 CD1 LEU A 30 -5.380 -2.365 -1.215 1.00 0.00 C ATOM 398 CD2 LEU A 30 -5.068 -3.566 -3.428 1.00 0.00 C ATOM 0 H LEU A 30 -2.583 -0.395 -2.210 1.00 0.00 H new ATOM 0 HA LEU A 30 -3.165 -1.543 -4.616 1.00 0.00 H new ATOM 0 HB2 LEU A 30 -4.939 -0.293 -2.549 1.00 0.00 H new ATOM 0 HB3 LEU A 30 -5.574 -1.124 -3.955 1.00 0.00 H new ATOM 0 HG LEU A 30 -3.564 -2.581 -2.296 1.00 0.00 H new ATOM 0 HD11 LEU A 30 -5.287 -3.326 -0.709 1.00 0.00 H new ATOM 0 HD12 LEU A 30 -4.968 -1.580 -0.581 1.00 0.00 H new ATOM 0 HD13 LEU A 30 -6.432 -2.158 -1.411 1.00 0.00 H new ATOM 0 HD21 LEU A 30 -4.981 -4.503 -2.878 1.00 0.00 H new ATOM 0 HD22 LEU A 30 -6.106 -3.413 -3.722 1.00 0.00 H new ATOM 0 HD23 LEU A 30 -4.441 -3.608 -4.319 1.00 0.00 H new ATOM 410 N ARG A 31 -4.333 1.529 -4.672 1.00 0.00 N ATOM 411 CA ARG A 31 -4.665 2.630 -5.561 1.00 0.00 C ATOM 412 C ARG A 31 -3.459 2.995 -6.427 1.00 0.00 C ATOM 413 O ARG A 31 -3.617 3.427 -7.568 1.00 0.00 O ATOM 414 CB ARG A 31 -5.108 3.862 -4.769 1.00 0.00 C ATOM 415 CG ARG A 31 -6.259 4.582 -5.475 1.00 0.00 C ATOM 416 CD ARG A 31 -6.214 6.087 -5.202 1.00 0.00 C ATOM 417 NE ARG A 31 -5.270 6.742 -6.136 1.00 0.00 N ATOM 418 CZ ARG A 31 -5.240 8.061 -6.371 1.00 0.00 C ATOM 419 NH1 ARG A 31 -6.101 8.873 -5.742 1.00 0.00 N ATOM 420 NH2 ARG A 31 -4.350 8.568 -7.234 1.00 0.00 N ATOM 0 H ARG A 31 -4.559 1.690 -3.690 1.00 0.00 H new ATOM 0 HA ARG A 31 -5.488 2.306 -6.198 1.00 0.00 H new ATOM 0 HB2 ARG A 31 -5.420 3.563 -3.769 1.00 0.00 H new ATOM 0 HB3 ARG A 31 -4.266 4.544 -4.649 1.00 0.00 H new ATOM 0 HG2 ARG A 31 -6.202 4.402 -6.548 1.00 0.00 H new ATOM 0 HG3 ARG A 31 -7.211 4.175 -5.134 1.00 0.00 H new ATOM 0 HD2 ARG A 31 -7.209 6.516 -5.317 1.00 0.00 H new ATOM 0 HD3 ARG A 31 -5.906 6.269 -4.173 1.00 0.00 H new ATOM 0 HE ARG A 31 -4.601 6.153 -6.631 1.00 0.00 H new ATOM 0 HH11 ARG A 31 -6.779 8.487 -5.085 1.00 0.00 H new ATOM 0 HH12 ARG A 31 -6.078 9.877 -5.921 1.00 0.00 H new ATOM 0 HH21 ARG A 31 -3.695 7.950 -7.713 1.00 0.00 H new ATOM 0 HH22 ARG A 31 -4.328 9.572 -7.413 1.00 0.00 H new ATOM 434 N ALA A 32 -2.279 2.807 -5.853 1.00 0.00 N ATOM 435 CA ALA A 32 -1.046 3.111 -6.559 1.00 0.00 C ATOM 436 C ALA A 32 -0.829 2.077 -7.665 1.00 0.00 C ATOM 437 O ALA A 32 -0.188 2.368 -8.674 1.00 0.00 O ATOM 438 CB ALA A 32 0.115 3.153 -5.563 1.00 0.00 C ATOM 0 H ALA A 32 -2.151 2.448 -4.907 1.00 0.00 H new ATOM 0 HA ALA A 32 -1.105 4.091 -7.032 1.00 0.00 H new ATOM 0 HB1 ALA A 32 1.040 3.381 -6.092 1.00 0.00 H new ATOM 0 HB2 ALA A 32 -0.075 3.923 -4.815 1.00 0.00 H new ATOM 0 HB3 ALA A 32 0.208 2.185 -5.071 1.00 0.00 H new ATOM 444 N THR A 33 -1.375 0.891 -7.438 1.00 0.00 N ATOM 445 CA THR A 33 -1.248 -0.188 -8.404 1.00 0.00 C ATOM 446 C THR A 33 -2.618 -0.548 -8.983 1.00 0.00 C ATOM 447 O THR A 33 -2.975 -1.722 -9.057 1.00 0.00 O ATOM 448 CB THR A 33 -0.553 -1.362 -7.712 1.00 0.00 C ATOM 449 OG1 THR A 33 -1.564 -1.922 -6.879 1.00 0.00 O ATOM 450 CG2 THR A 33 0.528 -0.906 -6.730 1.00 0.00 C ATOM 0 H THR A 33 -1.906 0.653 -6.600 1.00 0.00 H new ATOM 0 HA THR A 33 -0.638 0.113 -9.256 1.00 0.00 H new ATOM 0 HB THR A 33 -0.109 -2.015 -8.464 1.00 0.00 H new ATOM 0 HG1 THR A 33 -2.223 -1.232 -6.656 1.00 0.00 H new ATOM 0 HG21 THR A 33 0.990 -1.778 -6.266 1.00 0.00 H new ATOM 0 HG22 THR A 33 1.287 -0.334 -7.264 1.00 0.00 H new ATOM 0 HG23 THR A 33 0.079 -0.280 -5.959 1.00 0.00 H new ATOM 458 N ASN A 34 -3.347 0.485 -9.380 1.00 0.00 N ATOM 459 CA ASN A 34 -4.669 0.292 -9.950 1.00 0.00 C ATOM 460 C ASN A 34 -5.403 -0.800 -9.169 1.00 0.00 C ATOM 461 O ASN A 34 -6.113 -1.617 -9.754 1.00 0.00 O ATOM 462 CB ASN A 34 -4.579 -0.152 -11.412 1.00 0.00 C ATOM 463 CG ASN A 34 -4.319 1.042 -12.332 1.00 0.00 C ATOM 464 OD1 ASN A 34 -5.198 1.835 -12.627 1.00 0.00 O ATOM 465 ND2 ASN A 34 -3.065 1.126 -12.768 1.00 0.00 N ATOM 0 H ASN A 34 -3.047 1.458 -9.318 1.00 0.00 H new ATOM 0 HA ASN A 34 -5.202 1.241 -9.893 1.00 0.00 H new ATOM 0 HB2 ASN A 34 -3.779 -0.884 -11.525 1.00 0.00 H new ATOM 0 HB3 ASN A 34 -5.506 -0.645 -11.704 1.00 0.00 H new ATOM 0 HD21 ASN A 34 -2.791 1.888 -13.388 1.00 0.00 H new ATOM 0 HD22 ASN A 34 -2.378 0.428 -12.482 1.00 0.00 H new ATOM 472 N ASN A 35 -5.206 -0.779 -7.859 1.00 0.00 N ATOM 473 CA ASN A 35 -5.840 -1.758 -6.992 1.00 0.00 C ATOM 474 C ASN A 35 -5.358 -3.159 -7.372 1.00 0.00 C ATOM 475 O ASN A 35 -6.057 -3.891 -8.071 1.00 0.00 O ATOM 476 CB ASN A 35 -7.362 -1.724 -7.144 1.00 0.00 C ATOM 477 CG ASN A 35 -7.916 -0.336 -6.814 1.00 0.00 C ATOM 478 OD1 ASN A 35 -7.188 0.632 -6.667 1.00 0.00 O ATOM 479 ND2 ASN A 35 -9.241 -0.294 -6.705 1.00 0.00 N ATOM 0 H ASN A 35 -4.617 -0.100 -7.377 1.00 0.00 H new ATOM 0 HA ASN A 35 -5.575 -1.518 -5.962 1.00 0.00 H new ATOM 0 HB2 ASN A 35 -7.635 -1.995 -8.164 1.00 0.00 H new ATOM 0 HB3 ASN A 35 -7.813 -2.466 -6.485 1.00 0.00 H new ATOM 0 HD21 ASN A 35 -9.707 0.586 -6.486 1.00 0.00 H new ATOM 0 HD22 ASN A 35 -9.791 -1.142 -6.840 1.00 0.00 H new ATOM 486 N SER A 36 -4.167 -3.490 -6.896 1.00 0.00 N ATOM 487 CA SER A 36 -3.583 -4.790 -7.178 1.00 0.00 C ATOM 488 C SER A 36 -2.717 -5.241 -6.000 1.00 0.00 C ATOM 489 O SER A 36 -1.578 -4.798 -5.856 1.00 0.00 O ATOM 490 CB SER A 36 -2.754 -4.755 -8.463 1.00 0.00 C ATOM 491 OG SER A 36 -2.676 -6.036 -9.083 1.00 0.00 O ATOM 0 H SER A 36 -3.590 -2.880 -6.317 1.00 0.00 H new ATOM 0 HA SER A 36 -4.393 -5.505 -7.320 1.00 0.00 H new ATOM 0 HB2 SER A 36 -3.195 -4.041 -9.159 1.00 0.00 H new ATOM 0 HB3 SER A 36 -1.749 -4.400 -8.236 1.00 0.00 H new ATOM 0 HG SER A 36 -2.140 -5.971 -9.901 1.00 0.00 H new ATOM 497 N LEU A 37 -3.289 -6.117 -5.187 1.00 0.00 N ATOM 498 CA LEU A 37 -2.583 -6.633 -4.027 1.00 0.00 C ATOM 499 C LEU A 37 -1.168 -7.046 -4.437 1.00 0.00 C ATOM 500 O LEU A 37 -0.187 -6.523 -3.911 1.00 0.00 O ATOM 501 CB LEU A 37 -3.385 -7.757 -3.368 1.00 0.00 C ATOM 502 CG LEU A 37 -2.605 -8.672 -2.422 1.00 0.00 C ATOM 503 CD1 LEU A 37 -2.345 -7.983 -1.081 1.00 0.00 C ATOM 504 CD2 LEU A 37 -3.317 -10.015 -2.248 1.00 0.00 C ATOM 0 H LEU A 37 -4.233 -6.482 -5.309 1.00 0.00 H new ATOM 0 HA LEU A 37 -2.481 -5.858 -3.268 1.00 0.00 H new ATOM 0 HB2 LEU A 37 -4.209 -7.310 -2.812 1.00 0.00 H new ATOM 0 HB3 LEU A 37 -3.826 -8.371 -4.154 1.00 0.00 H new ATOM 0 HG LEU A 37 -1.633 -8.878 -2.871 1.00 0.00 H new ATOM 0 HD11 LEU A 37 -1.789 -8.656 -0.428 1.00 0.00 H new ATOM 0 HD12 LEU A 37 -1.765 -7.075 -1.245 1.00 0.00 H new ATOM 0 HD13 LEU A 37 -3.296 -7.727 -0.613 1.00 0.00 H new ATOM 0 HD21 LEU A 37 -2.742 -10.647 -1.571 1.00 0.00 H new ATOM 0 HD22 LEU A 37 -4.311 -9.849 -1.833 1.00 0.00 H new ATOM 0 HD23 LEU A 37 -3.406 -10.508 -3.216 1.00 0.00 H new ATOM 516 N GLU A 38 -1.108 -7.982 -5.374 1.00 0.00 N ATOM 517 CA GLU A 38 0.170 -8.471 -5.862 1.00 0.00 C ATOM 518 C GLU A 38 1.170 -7.319 -5.980 1.00 0.00 C ATOM 519 O GLU A 38 2.303 -7.425 -5.514 1.00 0.00 O ATOM 520 CB GLU A 38 0.006 -9.194 -7.200 1.00 0.00 C ATOM 521 CG GLU A 38 0.473 -10.648 -7.099 1.00 0.00 C ATOM 522 CD GLU A 38 0.032 -11.452 -8.323 1.00 0.00 C ATOM 523 OE1 GLU A 38 -1.094 -11.994 -8.271 1.00 0.00 O ATOM 524 OE2 GLU A 38 0.829 -11.507 -9.284 1.00 0.00 O ATOM 0 H GLU A 38 -1.924 -8.414 -5.808 1.00 0.00 H new ATOM 0 HA GLU A 38 0.559 -9.191 -5.143 1.00 0.00 H new ATOM 0 HB2 GLU A 38 -1.039 -9.165 -7.507 1.00 0.00 H new ATOM 0 HB3 GLU A 38 0.579 -8.677 -7.969 1.00 0.00 H new ATOM 0 HG2 GLU A 38 1.559 -10.680 -7.011 1.00 0.00 H new ATOM 0 HG3 GLU A 38 0.067 -11.102 -6.195 1.00 0.00 H new ATOM 531 N ARG A 39 0.714 -6.244 -6.606 1.00 0.00 N ATOM 532 CA ARG A 39 1.554 -5.073 -6.792 1.00 0.00 C ATOM 533 C ARG A 39 1.764 -4.354 -5.458 1.00 0.00 C ATOM 534 O ARG A 39 2.896 -4.046 -5.086 1.00 0.00 O ATOM 535 CB ARG A 39 0.930 -4.101 -7.795 1.00 0.00 C ATOM 536 CG ARG A 39 0.753 -4.763 -9.163 1.00 0.00 C ATOM 537 CD ARG A 39 2.102 -4.954 -9.858 1.00 0.00 C ATOM 538 NE ARG A 39 2.554 -3.673 -10.447 1.00 0.00 N ATOM 539 CZ ARG A 39 2.095 -3.175 -11.604 1.00 0.00 C ATOM 540 NH1 ARG A 39 1.170 -3.847 -12.302 1.00 0.00 N ATOM 541 NH2 ARG A 39 2.562 -2.006 -12.062 1.00 0.00 N ATOM 0 H ARG A 39 -0.227 -6.159 -6.991 1.00 0.00 H new ATOM 0 HA ARG A 39 2.514 -5.412 -7.181 1.00 0.00 H new ATOM 0 HB2 ARG A 39 -0.037 -3.761 -7.424 1.00 0.00 H new ATOM 0 HB3 ARG A 39 1.562 -3.219 -7.893 1.00 0.00 H new ATOM 0 HG2 ARG A 39 0.262 -5.729 -9.043 1.00 0.00 H new ATOM 0 HG3 ARG A 39 0.102 -4.150 -9.786 1.00 0.00 H new ATOM 0 HD2 ARG A 39 2.841 -5.316 -9.143 1.00 0.00 H new ATOM 0 HD3 ARG A 39 2.015 -5.711 -10.637 1.00 0.00 H new ATOM 0 HE ARG A 39 3.258 -3.136 -9.941 1.00 0.00 H new ATOM 0 HH11 ARG A 39 0.815 -4.737 -11.953 1.00 0.00 H new ATOM 0 HH12 ARG A 39 0.821 -3.468 -13.182 1.00 0.00 H new ATOM 0 HH21 ARG A 39 3.267 -1.495 -11.530 1.00 0.00 H new ATOM 0 HH22 ARG A 39 2.213 -1.627 -12.942 1.00 0.00 H new ATOM 555 N ALA A 40 0.656 -4.108 -4.774 1.00 0.00 N ATOM 556 CA ALA A 40 0.705 -3.431 -3.489 1.00 0.00 C ATOM 557 C ALA A 40 1.868 -3.990 -2.667 1.00 0.00 C ATOM 558 O ALA A 40 2.700 -3.233 -2.167 1.00 0.00 O ATOM 559 CB ALA A 40 -0.640 -3.587 -2.778 1.00 0.00 C ATOM 0 H ALA A 40 -0.281 -4.365 -5.085 1.00 0.00 H new ATOM 0 HA ALA A 40 0.880 -2.364 -3.624 1.00 0.00 H new ATOM 0 HB1 ALA A 40 -0.603 -3.079 -1.814 1.00 0.00 H new ATOM 0 HB2 ALA A 40 -1.428 -3.148 -3.390 1.00 0.00 H new ATOM 0 HB3 ALA A 40 -0.849 -4.645 -2.623 1.00 0.00 H new ATOM 565 N VAL A 41 1.889 -5.309 -2.552 1.00 0.00 N ATOM 566 CA VAL A 41 2.936 -5.978 -1.798 1.00 0.00 C ATOM 567 C VAL A 41 4.302 -5.529 -2.322 1.00 0.00 C ATOM 568 O VAL A 41 5.221 -5.289 -1.541 1.00 0.00 O ATOM 569 CB VAL A 41 2.740 -7.494 -1.864 1.00 0.00 C ATOM 570 CG1 VAL A 41 4.016 -8.230 -1.447 1.00 0.00 C ATOM 571 CG2 VAL A 41 1.551 -7.931 -1.006 1.00 0.00 C ATOM 0 H VAL A 41 1.198 -5.933 -2.968 1.00 0.00 H new ATOM 0 HA VAL A 41 2.885 -5.702 -0.745 1.00 0.00 H new ATOM 0 HB VAL A 41 2.522 -7.759 -2.899 1.00 0.00 H new ATOM 0 HG11 VAL A 41 3.850 -9.306 -1.503 1.00 0.00 H new ATOM 0 HG12 VAL A 41 4.831 -7.953 -2.116 1.00 0.00 H new ATOM 0 HG13 VAL A 41 4.277 -7.955 -0.425 1.00 0.00 H new ATOM 0 HG21 VAL A 41 1.434 -9.013 -1.071 1.00 0.00 H new ATOM 0 HG22 VAL A 41 1.727 -7.646 0.031 1.00 0.00 H new ATOM 0 HG23 VAL A 41 0.644 -7.446 -1.367 1.00 0.00 H new ATOM 581 N ASP A 42 4.391 -5.428 -3.640 1.00 0.00 N ATOM 582 CA ASP A 42 5.629 -5.012 -4.277 1.00 0.00 C ATOM 583 C ASP A 42 5.872 -3.529 -3.987 1.00 0.00 C ATOM 584 O ASP A 42 6.947 -3.152 -3.524 1.00 0.00 O ATOM 585 CB ASP A 42 5.555 -5.191 -5.794 1.00 0.00 C ATOM 586 CG ASP A 42 6.386 -6.350 -6.350 1.00 0.00 C ATOM 587 OD1 ASP A 42 7.561 -6.454 -5.938 1.00 0.00 O ATOM 588 OD2 ASP A 42 5.826 -7.105 -7.174 1.00 0.00 O ATOM 0 H ASP A 42 3.626 -5.627 -4.284 1.00 0.00 H new ATOM 0 HA ASP A 42 6.436 -5.628 -3.881 1.00 0.00 H new ATOM 0 HB2 ASP A 42 4.513 -5.342 -6.076 1.00 0.00 H new ATOM 0 HB3 ASP A 42 5.883 -4.267 -6.270 1.00 0.00 H new ATOM 593 N TRP A 43 4.856 -2.729 -4.273 1.00 0.00 N ATOM 594 CA TRP A 43 4.946 -1.296 -4.050 1.00 0.00 C ATOM 595 C TRP A 43 5.264 -1.067 -2.570 1.00 0.00 C ATOM 596 O TRP A 43 5.864 -0.056 -2.210 1.00 0.00 O ATOM 597 CB TRP A 43 3.668 -0.588 -4.503 1.00 0.00 C ATOM 598 CG TRP A 43 3.786 0.936 -4.558 1.00 0.00 C ATOM 599 CD1 TRP A 43 4.085 1.703 -5.616 1.00 0.00 C ATOM 600 CD2 TRP A 43 3.595 1.854 -3.461 1.00 0.00 C ATOM 601 NE1 TRP A 43 4.100 3.042 -5.282 1.00 0.00 N ATOM 602 CE2 TRP A 43 3.793 3.136 -3.930 1.00 0.00 C ATOM 603 CE3 TRP A 43 3.266 1.608 -2.116 1.00 0.00 C ATOM 604 CZ2 TRP A 43 3.683 4.274 -3.121 1.00 0.00 C ATOM 605 CZ3 TRP A 43 3.161 2.755 -1.321 1.00 0.00 C ATOM 606 CH2 TRP A 43 3.356 4.053 -1.778 1.00 0.00 C ATOM 0 H TRP A 43 3.966 -3.046 -4.657 1.00 0.00 H new ATOM 0 HA TRP A 43 5.746 -0.862 -4.650 1.00 0.00 H new ATOM 0 HB2 TRP A 43 3.392 -0.956 -5.491 1.00 0.00 H new ATOM 0 HB3 TRP A 43 2.857 -0.855 -3.825 1.00 0.00 H new ATOM 0 HD1 TRP A 43 4.289 1.321 -6.605 1.00 0.00 H new ATOM 0 HE1 TRP A 43 4.300 3.819 -5.912 1.00 0.00 H new ATOM 0 HE3 TRP A 43 3.107 0.613 -1.727 1.00 0.00 H new ATOM 0 HZ2 TRP A 43 3.842 5.268 -3.512 1.00 0.00 H new ATOM 0 HZ3 TRP A 43 2.911 2.622 -0.279 1.00 0.00 H new ATOM 0 HH2 TRP A 43 3.256 4.888 -1.100 1.00 0.00 H new ATOM 617 N ILE A 44 4.846 -2.024 -1.754 1.00 0.00 N ATOM 618 CA ILE A 44 5.078 -1.939 -0.322 1.00 0.00 C ATOM 619 C ILE A 44 6.546 -2.258 -0.028 1.00 0.00 C ATOM 620 O ILE A 44 7.298 -1.389 0.410 1.00 0.00 O ATOM 621 CB ILE A 44 4.092 -2.832 0.434 1.00 0.00 C ATOM 622 CG1 ILE A 44 2.722 -2.159 0.550 1.00 0.00 C ATOM 623 CG2 ILE A 44 4.651 -3.232 1.801 1.00 0.00 C ATOM 624 CD1 ILE A 44 1.721 -3.073 1.260 1.00 0.00 C ATOM 0 H ILE A 44 4.349 -2.861 -2.057 1.00 0.00 H new ATOM 0 HA ILE A 44 4.893 -0.926 0.035 1.00 0.00 H new ATOM 0 HB ILE A 44 3.954 -3.749 -0.138 1.00 0.00 H new ATOM 0 HG12 ILE A 44 2.818 -1.223 1.099 1.00 0.00 H new ATOM 0 HG13 ILE A 44 2.350 -1.909 -0.444 1.00 0.00 H new ATOM 0 HG21 ILE A 44 3.930 -3.866 2.317 1.00 0.00 H new ATOM 0 HG22 ILE A 44 5.585 -3.778 1.667 1.00 0.00 H new ATOM 0 HG23 ILE A 44 4.837 -2.337 2.394 1.00 0.00 H new ATOM 0 HD11 ILE A 44 0.756 -2.571 1.329 1.00 0.00 H new ATOM 0 HD12 ILE A 44 1.609 -3.998 0.695 1.00 0.00 H new ATOM 0 HD13 ILE A 44 2.084 -3.301 2.262 1.00 0.00 H new ATOM 636 N PHE A 45 6.909 -3.507 -0.281 1.00 0.00 N ATOM 637 CA PHE A 45 8.273 -3.951 -0.049 1.00 0.00 C ATOM 638 C PHE A 45 9.279 -2.900 -0.520 1.00 0.00 C ATOM 639 O PHE A 45 10.248 -2.606 0.179 1.00 0.00 O ATOM 640 CB PHE A 45 8.471 -5.231 -0.863 1.00 0.00 C ATOM 641 CG PHE A 45 8.228 -6.517 -0.071 1.00 0.00 C ATOM 642 CD1 PHE A 45 7.063 -6.687 0.609 1.00 0.00 C ATOM 643 CD2 PHE A 45 9.178 -7.490 -0.046 1.00 0.00 C ATOM 644 CE1 PHE A 45 6.838 -7.881 1.345 1.00 0.00 C ATOM 645 CE2 PHE A 45 8.953 -8.684 0.690 1.00 0.00 C ATOM 646 CZ PHE A 45 7.787 -8.854 1.370 1.00 0.00 C ATOM 0 H PHE A 45 6.282 -4.225 -0.644 1.00 0.00 H new ATOM 0 HA PHE A 45 8.434 -4.117 1.016 1.00 0.00 H new ATOM 0 HB2 PHE A 45 7.798 -5.212 -1.720 1.00 0.00 H new ATOM 0 HB3 PHE A 45 9.487 -5.245 -1.256 1.00 0.00 H new ATOM 0 HD1 PHE A 45 6.309 -5.914 0.590 1.00 0.00 H new ATOM 0 HD2 PHE A 45 10.104 -7.355 -0.586 1.00 0.00 H new ATOM 0 HE1 PHE A 45 5.912 -8.016 1.885 1.00 0.00 H new ATOM 0 HE2 PHE A 45 9.707 -9.457 0.710 1.00 0.00 H new ATOM 0 HZ PHE A 45 7.615 -9.762 1.930 1.00 0.00 H new ATOM 656 N SER A 46 9.016 -2.362 -1.702 1.00 0.00 N ATOM 657 CA SER A 46 9.887 -1.350 -2.275 1.00 0.00 C ATOM 658 C SER A 46 10.142 -0.240 -1.253 1.00 0.00 C ATOM 659 O SER A 46 11.291 0.100 -0.974 1.00 0.00 O ATOM 660 CB SER A 46 9.285 -0.765 -3.554 1.00 0.00 C ATOM 661 OG SER A 46 10.209 -0.790 -4.638 1.00 0.00 O ATOM 0 H SER A 46 8.212 -2.608 -2.279 1.00 0.00 H new ATOM 0 HA SER A 46 10.835 -1.822 -2.534 1.00 0.00 H new ATOM 0 HB2 SER A 46 8.392 -1.329 -3.825 1.00 0.00 H new ATOM 0 HB3 SER A 46 8.970 0.262 -3.370 1.00 0.00 H new ATOM 0 HG SER A 46 9.787 -0.410 -5.437 1.00 0.00 H new