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= -1.33 USER MOD Single : A 14 THR OG1 : rot 81:sc= 0.357 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 -161:sc= -1.52 (180deg=-1.95) USER MOD Single : A 22 SER OG : rot 180:sc= 0 USER MOD Single : A 25 GLN : amide:sc= -0.272 K(o=-0.27,f=-2.7!) USER MOD Single : A 28 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 33 THR OG1 : rot -31:sc= -0.804 USER MOD Single : A 34 ASN : amide:sc=-0.00341 X(o=-0.0034,f=0.23) USER MOD Single : A 35 ASN : amide:sc= -0.014 X(o=-0.014,f=-0.44) 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 -10.540 -3.623 -2.592 1.00 0.00 N ATOM 81 CA PRO A 9 -10.755 -4.974 -2.101 1.00 0.00 C ATOM 82 C PRO A 9 -10.347 -5.094 -0.631 1.00 0.00 C ATOM 83 O PRO A 9 -9.294 -4.600 -0.232 1.00 0.00 O ATOM 84 CB PRO A 9 -9.932 -5.862 -3.020 1.00 0.00 C ATOM 85 CG PRO A 9 -8.925 -4.945 -3.695 1.00 0.00 C ATOM 86 CD PRO A 9 -9.370 -3.510 -3.457 1.00 0.00 C ATOM 0 HA PRO A 9 -11.805 -5.267 -2.121 1.00 0.00 H new ATOM 0 HB2 PRO A 9 -9.428 -6.647 -2.456 1.00 0.00 H new ATOM 0 HB3 PRO A 9 -10.566 -6.355 -3.757 1.00 0.00 H new ATOM 0 HG2 PRO A 9 -7.927 -5.108 -3.288 1.00 0.00 H new ATOM 0 HG3 PRO A 9 -8.872 -5.156 -4.763 1.00 0.00 H new ATOM 0 HD2 PRO A 9 -8.582 -2.925 -2.983 1.00 0.00 H new ATOM 0 HD3 PRO A 9 -9.617 -3.012 -4.394 1.00 0.00 H new ATOM 94 N GLU A 10 -11.204 -5.753 0.135 1.00 0.00 N ATOM 95 CA GLU A 10 -10.947 -5.944 1.553 1.00 0.00 C ATOM 96 C GLU A 10 -9.824 -6.963 1.755 1.00 0.00 C ATOM 97 O GLU A 10 -8.780 -6.638 2.319 1.00 0.00 O ATOM 98 CB GLU A 10 -12.218 -6.376 2.287 1.00 0.00 C ATOM 99 CG GLU A 10 -12.908 -5.176 2.940 1.00 0.00 C ATOM 100 CD GLU A 10 -14.430 -5.299 2.842 1.00 0.00 C ATOM 101 OE1 GLU A 10 -14.936 -5.185 1.705 1.00 0.00 O ATOM 102 OE2 GLU A 10 -15.052 -5.504 3.907 1.00 0.00 O ATOM 0 H GLU A 10 -12.077 -6.161 -0.199 1.00 0.00 H new ATOM 0 HA GLU A 10 -10.628 -4.992 1.977 1.00 0.00 H new ATOM 0 HB2 GLU A 10 -12.901 -6.856 1.587 1.00 0.00 H new ATOM 0 HB3 GLU A 10 -11.969 -7.116 3.048 1.00 0.00 H new ATOM 0 HG2 GLU A 10 -12.612 -5.107 3.987 1.00 0.00 H new ATOM 0 HG3 GLU A 10 -12.582 -4.256 2.455 1.00 0.00 H new ATOM 109 N ASP A 11 -10.076 -8.176 1.285 1.00 0.00 N ATOM 110 CA ASP A 11 -9.099 -9.244 1.407 1.00 0.00 C ATOM 111 C ASP A 11 -7.703 -8.689 1.118 1.00 0.00 C ATOM 112 O ASP A 11 -6.814 -8.764 1.964 1.00 0.00 O ATOM 113 CB ASP A 11 -9.379 -10.365 0.404 1.00 0.00 C ATOM 114 CG ASP A 11 -10.389 -11.415 0.872 1.00 0.00 C ATOM 115 OD1 ASP A 11 -10.414 -11.673 2.095 1.00 0.00 O ATOM 116 OD2 ASP A 11 -11.113 -11.936 -0.004 1.00 0.00 O ATOM 0 H ASP A 11 -10.943 -8.443 0.819 1.00 0.00 H new ATOM 0 HA ASP A 11 -9.161 -9.643 2.420 1.00 0.00 H new ATOM 0 HB2 ASP A 11 -9.743 -9.921 -0.522 1.00 0.00 H new ATOM 0 HB3 ASP A 11 -8.439 -10.866 0.170 1.00 0.00 H new ATOM 121 N CYS A 12 -7.554 -8.144 -0.081 1.00 0.00 N ATOM 122 CA CYS A 12 -6.282 -7.576 -0.492 1.00 0.00 C ATOM 123 C CYS A 12 -5.734 -6.737 0.664 1.00 0.00 C ATOM 124 O CYS A 12 -4.663 -7.029 1.195 1.00 0.00 O ATOM 125 CB CYS A 12 -6.417 -6.758 -1.778 1.00 0.00 C ATOM 126 SG CYS A 12 -6.846 -7.856 -3.177 1.00 0.00 S ATOM 0 H CYS A 12 -8.294 -8.084 -0.781 1.00 0.00 H new ATOM 0 HA CYS A 12 -5.580 -8.378 -0.722 1.00 0.00 H new ATOM 0 HB2 CYS A 12 -7.186 -5.996 -1.655 1.00 0.00 H new ATOM 0 HB3 CYS A 12 -5.483 -6.237 -1.987 1.00 0.00 H new ATOM 0 HG CYS A 12 -6.960 -7.151 -4.263 1.00 0.00 H new ATOM 132 N VAL A 13 -6.494 -5.712 1.021 1.00 0.00 N ATOM 133 CA VAL A 13 -6.098 -4.828 2.104 1.00 0.00 C ATOM 134 C VAL A 13 -5.764 -5.664 3.342 1.00 0.00 C ATOM 135 O VAL A 13 -4.674 -5.545 3.900 1.00 0.00 O ATOM 136 CB VAL A 13 -7.193 -3.791 2.361 1.00 0.00 C ATOM 137 CG1 VAL A 13 -6.843 -2.910 3.562 1.00 0.00 C ATOM 138 CG2 VAL A 13 -7.447 -2.943 1.113 1.00 0.00 C ATOM 0 H VAL A 13 -7.382 -5.474 0.579 1.00 0.00 H new ATOM 0 HA VAL A 13 -5.200 -4.272 1.834 1.00 0.00 H new ATOM 0 HB VAL A 13 -8.113 -4.326 2.596 1.00 0.00 H new ATOM 0 HG11 VAL A 13 -7.638 -2.182 3.723 1.00 0.00 H new ATOM 0 HG12 VAL A 13 -6.736 -3.532 4.451 1.00 0.00 H new ATOM 0 HG13 VAL A 13 -5.906 -2.388 3.369 1.00 0.00 H new ATOM 0 HG21 VAL A 13 -8.230 -2.214 1.322 1.00 0.00 H new ATOM 0 HG22 VAL A 13 -6.531 -2.422 0.834 1.00 0.00 H new ATOM 0 HG23 VAL A 13 -7.762 -3.588 0.293 1.00 0.00 H new ATOM 148 N THR A 14 -6.722 -6.490 3.734 1.00 0.00 N ATOM 149 CA THR A 14 -6.543 -7.345 4.896 1.00 0.00 C ATOM 150 C THR A 14 -5.157 -7.992 4.874 1.00 0.00 C ATOM 151 O THR A 14 -4.331 -7.727 5.746 1.00 0.00 O ATOM 152 CB THR A 14 -7.687 -8.361 4.915 1.00 0.00 C ATOM 153 OG1 THR A 14 -8.853 -7.568 5.118 1.00 0.00 O ATOM 154 CG2 THR A 14 -7.639 -9.274 6.142 1.00 0.00 C ATOM 0 H THR A 14 -7.624 -6.586 3.268 1.00 0.00 H new ATOM 0 HA THR A 14 -6.584 -6.769 5.821 1.00 0.00 H new ATOM 0 HB THR A 14 -7.649 -8.967 4.010 1.00 0.00 H new ATOM 0 HG1 THR A 14 -9.137 -7.180 4.264 1.00 0.00 H new ATOM 0 HG21 THR A 14 -8.472 -9.976 6.106 1.00 0.00 H new ATOM 0 HG22 THR A 14 -6.699 -9.827 6.148 1.00 0.00 H new ATOM 0 HG23 THR A 14 -7.711 -8.671 7.047 1.00 0.00 H new ATOM 162 N THR A 15 -4.944 -8.827 3.868 1.00 0.00 N ATOM 163 CA THR A 15 -3.672 -9.513 3.721 1.00 0.00 C ATOM 164 C THR A 15 -2.517 -8.580 4.090 1.00 0.00 C ATOM 165 O THR A 15 -1.659 -8.937 4.896 1.00 0.00 O ATOM 166 CB THR A 15 -3.586 -10.049 2.290 1.00 0.00 C ATOM 167 OG1 THR A 15 -4.418 -11.205 2.302 1.00 0.00 O ATOM 168 CG2 THR A 15 -2.197 -10.593 1.951 1.00 0.00 C ATOM 0 H THR A 15 -5.631 -9.044 3.146 1.00 0.00 H new ATOM 0 HA THR A 15 -3.598 -10.358 4.405 1.00 0.00 H new ATOM 0 HB THR A 15 -3.846 -9.256 1.589 1.00 0.00 H new ATOM 0 HG1 THR A 15 -4.421 -11.615 1.412 1.00 0.00 H new ATOM 0 HG21 THR A 15 -2.191 -10.961 0.925 1.00 0.00 H new ATOM 0 HG22 THR A 15 -1.459 -9.798 2.056 1.00 0.00 H new ATOM 0 HG23 THR A 15 -1.950 -11.409 2.630 1.00 0.00 H new ATOM 176 N ILE A 16 -2.532 -7.402 3.484 1.00 0.00 N ATOM 177 CA ILE A 16 -1.497 -6.415 3.739 1.00 0.00 C ATOM 178 C ILE A 16 -1.428 -6.132 5.241 1.00 0.00 C ATOM 179 O ILE A 16 -0.452 -6.491 5.899 1.00 0.00 O ATOM 180 CB ILE A 16 -1.727 -5.165 2.888 1.00 0.00 C ATOM 181 CG1 ILE A 16 -1.722 -5.508 1.397 1.00 0.00 C ATOM 182 CG2 ILE A 16 -0.709 -4.075 3.228 1.00 0.00 C ATOM 183 CD1 ILE A 16 -2.029 -4.272 0.548 1.00 0.00 C ATOM 0 H ILE A 16 -3.245 -7.109 2.816 1.00 0.00 H new ATOM 0 HA ILE A 16 -0.522 -6.800 3.441 1.00 0.00 H new ATOM 0 HB ILE A 16 -2.714 -4.769 3.124 1.00 0.00 H new ATOM 0 HG12 ILE A 16 -0.750 -5.913 1.117 1.00 0.00 H new ATOM 0 HG13 ILE A 16 -2.461 -6.284 1.196 1.00 0.00 H new ATOM 0 HG21 ILE A 16 -0.895 -3.197 2.609 1.00 0.00 H new ATOM 0 HG22 ILE A 16 -0.804 -3.804 4.279 1.00 0.00 H new ATOM 0 HG23 ILE A 16 0.298 -4.446 3.038 1.00 0.00 H new ATOM 0 HD11 ILE A 16 -2.019 -4.544 -0.507 1.00 0.00 H new ATOM 0 HD12 ILE A 16 -3.012 -3.883 0.813 1.00 0.00 H new ATOM 0 HD13 ILE A 16 -1.275 -3.507 0.733 1.00 0.00 H new ATOM 195 N VAL A 17 -2.475 -5.492 5.739 1.00 0.00 N ATOM 196 CA VAL A 17 -2.545 -5.157 7.151 1.00 0.00 C ATOM 197 C VAL A 17 -2.129 -6.373 7.981 1.00 0.00 C ATOM 198 O VAL A 17 -1.344 -6.250 8.920 1.00 0.00 O ATOM 199 CB VAL A 17 -3.945 -4.646 7.499 1.00 0.00 C ATOM 200 CG1 VAL A 17 -4.076 -4.388 9.002 1.00 0.00 C ATOM 201 CG2 VAL A 17 -4.285 -3.390 6.695 1.00 0.00 C ATOM 0 H VAL A 17 -3.282 -5.196 5.190 1.00 0.00 H new ATOM 0 HA VAL A 17 -1.851 -4.350 7.387 1.00 0.00 H new ATOM 0 HB VAL A 17 -4.662 -5.421 7.228 1.00 0.00 H new ATOM 0 HG11 VAL A 17 -5.080 -4.026 9.223 1.00 0.00 H new ATOM 0 HG12 VAL A 17 -3.897 -5.315 9.547 1.00 0.00 H new ATOM 0 HG13 VAL A 17 -3.345 -3.640 9.308 1.00 0.00 H new ATOM 0 HG21 VAL A 17 -5.285 -3.047 6.961 1.00 0.00 H new ATOM 0 HG22 VAL A 17 -3.561 -2.607 6.920 1.00 0.00 H new ATOM 0 HG23 VAL A 17 -4.252 -3.620 5.630 1.00 0.00 H new ATOM 211 N SER A 18 -2.674 -7.521 7.605 1.00 0.00 N ATOM 212 CA SER A 18 -2.370 -8.758 8.302 1.00 0.00 C ATOM 213 C SER A 18 -0.860 -8.881 8.516 1.00 0.00 C ATOM 214 O SER A 18 -0.411 -9.257 9.597 1.00 0.00 O ATOM 215 CB SER A 18 -2.897 -9.970 7.530 1.00 0.00 C ATOM 216 OG SER A 18 -4.166 -10.401 8.014 1.00 0.00 O ATOM 0 H SER A 18 -3.325 -7.620 6.826 1.00 0.00 H new ATOM 0 HA SER A 18 -2.867 -8.735 9.272 1.00 0.00 H new ATOM 0 HB2 SER A 18 -2.979 -9.719 6.473 1.00 0.00 H new ATOM 0 HB3 SER A 18 -2.182 -10.789 7.609 1.00 0.00 H new ATOM 0 HG SER A 18 -4.469 -11.175 7.495 1.00 0.00 H new ATOM 222 N MET A 19 -0.118 -8.557 7.467 1.00 0.00 N ATOM 223 CA MET A 19 1.332 -8.625 7.526 1.00 0.00 C ATOM 224 C MET A 19 1.880 -7.714 8.626 1.00 0.00 C ATOM 225 O MET A 19 2.953 -7.969 9.172 1.00 0.00 O ATOM 226 CB MET A 19 1.919 -8.207 6.176 1.00 0.00 C ATOM 227 CG MET A 19 1.140 -8.838 5.021 1.00 0.00 C ATOM 228 SD MET A 19 2.266 -9.363 3.739 1.00 0.00 S ATOM 229 CE MET A 19 1.550 -8.525 2.335 1.00 0.00 C ATOM 0 H MET A 19 -0.494 -8.247 6.571 1.00 0.00 H new ATOM 0 HA MET A 19 1.619 -9.651 7.754 1.00 0.00 H new ATOM 0 HB2 MET A 19 1.895 -7.121 6.085 1.00 0.00 H new ATOM 0 HB3 MET A 19 2.965 -8.508 6.121 1.00 0.00 H new ATOM 0 HG2 MET A 19 0.565 -9.690 5.382 1.00 0.00 H new ATOM 0 HG3 MET A 19 0.426 -8.120 4.618 1.00 0.00 H new ATOM 0 HE1 MET A 19 1.902 -8.991 1.415 1.00 0.00 H new ATOM 0 HE2 MET A 19 0.463 -8.595 2.385 1.00 0.00 H new ATOM 0 HE3 MET A 19 1.847 -7.476 2.347 1.00 0.00 H new ATOM 239 N GLY A 20 1.119 -6.669 8.918 1.00 0.00 N ATOM 240 CA GLY A 20 1.515 -5.718 9.943 1.00 0.00 C ATOM 241 C GLY A 20 1.803 -4.345 9.334 1.00 0.00 C ATOM 242 O GLY A 20 2.527 -3.541 9.921 1.00 0.00 O ATOM 0 H GLY A 20 0.230 -6.460 8.463 1.00 0.00 H new ATOM 0 HA2 GLY A 20 0.724 -5.631 10.688 1.00 0.00 H new ATOM 0 HA3 GLY A 20 2.402 -6.084 10.460 1.00 0.00 H new ATOM 246 N PHE A 21 1.222 -4.117 8.165 1.00 0.00 N ATOM 247 CA PHE A 21 1.407 -2.854 7.471 1.00 0.00 C ATOM 248 C PHE A 21 0.345 -1.836 7.891 1.00 0.00 C ATOM 249 O PHE A 21 -0.659 -2.198 8.501 1.00 0.00 O ATOM 250 CB PHE A 21 1.259 -3.141 5.975 1.00 0.00 C ATOM 251 CG PHE A 21 2.448 -3.883 5.362 1.00 0.00 C ATOM 252 CD1 PHE A 21 3.669 -3.285 5.310 1.00 0.00 C ATOM 253 CD2 PHE A 21 2.285 -5.140 4.870 1.00 0.00 C ATOM 254 CE1 PHE A 21 4.773 -3.973 4.742 1.00 0.00 C ATOM 255 CE2 PHE A 21 3.389 -5.828 4.301 1.00 0.00 C ATOM 256 CZ PHE A 21 4.610 -5.230 4.249 1.00 0.00 C ATOM 0 H PHE A 21 0.623 -4.786 7.681 1.00 0.00 H new ATOM 0 HA PHE A 21 2.385 -2.437 7.711 1.00 0.00 H new ATOM 0 HB2 PHE A 21 0.356 -3.730 5.816 1.00 0.00 H new ATOM 0 HB3 PHE A 21 1.121 -2.198 5.447 1.00 0.00 H new ATOM 0 HD1 PHE A 21 3.798 -2.287 5.701 1.00 0.00 H new ATOM 0 HD2 PHE A 21 1.316 -5.615 4.912 1.00 0.00 H new ATOM 0 HE1 PHE A 21 5.742 -3.498 4.701 1.00 0.00 H new ATOM 0 HE2 PHE A 21 3.260 -6.826 3.909 1.00 0.00 H new ATOM 0 HZ PHE A 21 5.450 -5.753 3.816 1.00 0.00 H new ATOM 266 N SER A 22 0.604 -0.583 7.547 1.00 0.00 N ATOM 267 CA SER A 22 -0.317 0.490 7.881 1.00 0.00 C ATOM 268 C SER A 22 -1.463 0.530 6.868 1.00 0.00 C ATOM 269 O SER A 22 -1.236 0.422 5.664 1.00 0.00 O ATOM 270 CB SER A 22 0.402 1.840 7.923 1.00 0.00 C ATOM 271 OG SER A 22 1.779 1.701 8.264 1.00 0.00 O ATOM 0 H SER A 22 1.438 -0.287 7.040 1.00 0.00 H new ATOM 0 HA SER A 22 -0.724 0.295 8.873 1.00 0.00 H new ATOM 0 HB2 SER A 22 0.316 2.327 6.951 1.00 0.00 H new ATOM 0 HB3 SER A 22 -0.088 2.489 8.649 1.00 0.00 H new ATOM 0 HG SER A 22 2.203 2.584 8.279 1.00 0.00 H new ATOM 277 N ARG A 23 -2.669 0.686 7.393 1.00 0.00 N ATOM 278 CA ARG A 23 -3.851 0.741 6.550 1.00 0.00 C ATOM 279 C ARG A 23 -3.631 1.716 5.391 1.00 0.00 C ATOM 280 O ARG A 23 -3.935 1.399 4.242 1.00 0.00 O ATOM 281 CB ARG A 23 -5.079 1.181 7.350 1.00 0.00 C ATOM 282 CG ARG A 23 -6.371 0.748 6.654 1.00 0.00 C ATOM 283 CD ARG A 23 -7.595 1.100 7.502 1.00 0.00 C ATOM 284 NE ARG A 23 -8.553 -0.028 7.500 1.00 0.00 N ATOM 285 CZ ARG A 23 -8.376 -1.165 8.186 1.00 0.00 C ATOM 286 NH1 ARG A 23 -7.276 -1.333 8.932 1.00 0.00 N ATOM 287 NH2 ARG A 23 -9.299 -2.135 8.125 1.00 0.00 N ATOM 0 H ARG A 23 -2.853 0.776 8.392 1.00 0.00 H new ATOM 0 HA ARG A 23 -4.026 -0.261 6.159 1.00 0.00 H new ATOM 0 HB2 ARG A 23 -5.039 0.751 8.351 1.00 0.00 H new ATOM 0 HB3 ARG A 23 -5.071 2.265 7.469 1.00 0.00 H new ATOM 0 HG2 ARG A 23 -6.445 1.235 5.682 1.00 0.00 H new ATOM 0 HG3 ARG A 23 -6.347 -0.326 6.471 1.00 0.00 H new ATOM 0 HD2 ARG A 23 -7.288 1.325 8.523 1.00 0.00 H new ATOM 0 HD3 ARG A 23 -8.075 1.996 7.109 1.00 0.00 H new ATOM 0 HE ARG A 23 -9.401 0.066 6.941 1.00 0.00 H new ATOM 0 HH11 ARG A 23 -6.573 -0.595 8.978 1.00 0.00 H new ATOM 0 HH12 ARG A 23 -7.141 -2.199 9.454 1.00 0.00 H new ATOM 0 HH21 ARG A 23 -10.136 -2.007 7.556 1.00 0.00 H new ATOM 0 HH22 ARG A 23 -9.164 -3.001 8.647 1.00 0.00 H new ATOM 301 N ASP A 24 -3.104 2.883 5.733 1.00 0.00 N ATOM 302 CA ASP A 24 -2.840 3.906 4.736 1.00 0.00 C ATOM 303 C ASP A 24 -2.007 3.304 3.603 1.00 0.00 C ATOM 304 O ASP A 24 -2.339 3.467 2.429 1.00 0.00 O ATOM 305 CB ASP A 24 -2.049 5.069 5.337 1.00 0.00 C ATOM 306 CG ASP A 24 -2.864 6.019 6.218 1.00 0.00 C ATOM 307 OD1 ASP A 24 -3.351 5.543 7.266 1.00 0.00 O ATOM 308 OD2 ASP A 24 -2.981 7.199 5.823 1.00 0.00 O ATOM 0 H ASP A 24 -2.853 3.142 6.687 1.00 0.00 H new ATOM 0 HA ASP A 24 -3.798 4.273 4.367 1.00 0.00 H new ATOM 0 HB2 ASP A 24 -1.228 4.663 5.929 1.00 0.00 H new ATOM 0 HB3 ASP A 24 -1.603 5.643 4.525 1.00 0.00 H new ATOM 313 N GLN A 25 -0.941 2.620 3.993 1.00 0.00 N ATOM 314 CA GLN A 25 -0.058 1.993 3.024 1.00 0.00 C ATOM 315 C GLN A 25 -0.862 1.106 2.070 1.00 0.00 C ATOM 316 O GLN A 25 -0.796 1.278 0.854 1.00 0.00 O ATOM 317 CB GLN A 25 1.041 1.191 3.723 1.00 0.00 C ATOM 318 CG GLN A 25 2.006 2.116 4.467 1.00 0.00 C ATOM 319 CD GLN A 25 3.438 1.580 4.405 1.00 0.00 C ATOM 320 OE1 GLN A 25 3.733 0.599 3.742 1.00 0.00 O ATOM 321 NE2 GLN A 25 4.308 2.276 5.130 1.00 0.00 N ATOM 0 H GLN A 25 -0.669 2.486 4.967 1.00 0.00 H new ATOM 0 HA GLN A 25 0.425 2.777 2.440 1.00 0.00 H new ATOM 0 HB2 GLN A 25 0.593 0.487 4.424 1.00 0.00 H new ATOM 0 HB3 GLN A 25 1.590 0.602 2.988 1.00 0.00 H new ATOM 0 HG2 GLN A 25 1.968 3.114 4.030 1.00 0.00 H new ATOM 0 HG3 GLN A 25 1.694 2.212 5.507 1.00 0.00 H new ATOM 0 HE21 GLN A 25 3.994 3.088 5.662 1.00 0.00 H new ATOM 0 HE22 GLN A 25 5.289 1.998 5.154 1.00 0.00 H new ATOM 330 N ALA A 26 -1.601 0.177 2.658 1.00 0.00 N ATOM 331 CA ALA A 26 -2.416 -0.736 1.876 1.00 0.00 C ATOM 332 C ALA A 26 -3.223 0.059 0.848 1.00 0.00 C ATOM 333 O ALA A 26 -3.037 -0.107 -0.357 1.00 0.00 O ATOM 334 CB ALA A 26 -3.309 -1.554 2.812 1.00 0.00 C ATOM 0 H ALA A 26 -1.652 0.037 3.667 1.00 0.00 H new ATOM 0 HA ALA A 26 -1.787 -1.438 1.329 1.00 0.00 H new ATOM 0 HB1 ALA A 26 -3.921 -2.239 2.225 1.00 0.00 H new ATOM 0 HB2 ALA A 26 -2.687 -2.124 3.503 1.00 0.00 H new ATOM 0 HB3 ALA A 26 -3.956 -0.883 3.376 1.00 0.00 H new ATOM 340 N LEU A 27 -4.103 0.907 1.361 1.00 0.00 N ATOM 341 CA LEU A 27 -4.939 1.729 0.503 1.00 0.00 C ATOM 342 C LEU A 27 -4.072 2.371 -0.583 1.00 0.00 C ATOM 343 O LEU A 27 -4.332 2.198 -1.773 1.00 0.00 O ATOM 344 CB LEU A 27 -5.731 2.740 1.335 1.00 0.00 C ATOM 345 CG LEU A 27 -7.084 2.260 1.863 1.00 0.00 C ATOM 346 CD1 LEU A 27 -7.531 3.095 3.064 1.00 0.00 C ATOM 347 CD2 LEU A 27 -8.134 2.248 0.750 1.00 0.00 C ATOM 0 H LEU A 27 -4.255 1.042 2.361 1.00 0.00 H new ATOM 0 HA LEU A 27 -5.684 1.115 -0.004 1.00 0.00 H new ATOM 0 HB2 LEU A 27 -5.118 3.041 2.184 1.00 0.00 H new ATOM 0 HB3 LEU A 27 -5.895 3.631 0.728 1.00 0.00 H new ATOM 0 HG LEU A 27 -6.971 1.233 2.209 1.00 0.00 H new ATOM 0 HD11 LEU A 27 -8.496 2.733 3.420 1.00 0.00 H new ATOM 0 HD12 LEU A 27 -6.794 3.008 3.862 1.00 0.00 H new ATOM 0 HD13 LEU A 27 -7.623 4.140 2.767 1.00 0.00 H new ATOM 0 HD21 LEU A 27 -9.087 1.903 1.152 1.00 0.00 H new ATOM 0 HD22 LEU A 27 -8.252 3.255 0.351 1.00 0.00 H new ATOM 0 HD23 LEU A 27 -7.812 1.577 -0.047 1.00 0.00 H new ATOM 359 N LYS A 28 -3.060 3.098 -0.134 1.00 0.00 N ATOM 360 CA LYS A 28 -2.154 3.767 -1.052 1.00 0.00 C ATOM 361 C LYS A 28 -1.642 2.758 -2.082 1.00 0.00 C ATOM 362 O LYS A 28 -1.943 2.871 -3.270 1.00 0.00 O ATOM 363 CB LYS A 28 -1.039 4.478 -0.282 1.00 0.00 C ATOM 364 CG LYS A 28 -1.138 5.995 -0.451 1.00 0.00 C ATOM 365 CD LYS A 28 -0.042 6.708 0.343 1.00 0.00 C ATOM 366 CE LYS A 28 0.582 7.839 -0.477 1.00 0.00 C ATOM 367 NZ LYS A 28 1.725 8.436 0.249 1.00 0.00 N ATOM 0 H LYS A 28 -2.847 3.239 0.854 1.00 0.00 H new ATOM 0 HA LYS A 28 -2.678 4.548 -1.603 1.00 0.00 H new ATOM 0 HB2 LYS A 28 -1.102 4.221 0.776 1.00 0.00 H new ATOM 0 HB3 LYS A 28 -0.069 4.131 -0.637 1.00 0.00 H new ATOM 0 HG2 LYS A 28 -1.054 6.253 -1.507 1.00 0.00 H new ATOM 0 HG3 LYS A 28 -2.117 6.339 -0.116 1.00 0.00 H new ATOM 0 HD2 LYS A 28 -0.460 7.111 1.266 1.00 0.00 H new ATOM 0 HD3 LYS A 28 0.729 5.993 0.628 1.00 0.00 H new ATOM 0 HE2 LYS A 28 0.916 7.456 -1.441 1.00 0.00 H new ATOM 0 HE3 LYS A 28 -0.167 8.604 -0.681 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 2.137 9.202 -0.322 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 1.397 8.820 1.158 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 2.446 7.707 0.421 1.00 0.00 H new ATOM 381 N ALA A 29 -0.879 1.793 -1.590 1.00 0.00 N ATOM 382 CA ALA A 29 -0.323 0.765 -2.453 1.00 0.00 C ATOM 383 C ALA A 29 -1.376 0.342 -3.479 1.00 0.00 C ATOM 384 O ALA A 29 -1.211 0.575 -4.675 1.00 0.00 O ATOM 385 CB ALA A 29 0.165 -0.408 -1.601 1.00 0.00 C ATOM 0 H ALA A 29 -0.633 1.701 -0.604 1.00 0.00 H new ATOM 0 HA ALA A 29 0.537 1.149 -3.002 1.00 0.00 H new ATOM 0 HB1 ALA A 29 0.582 -1.179 -2.249 1.00 0.00 H new ATOM 0 HB2 ALA A 29 0.933 -0.061 -0.909 1.00 0.00 H new ATOM 0 HB3 ALA A 29 -0.671 -0.821 -1.037 1.00 0.00 H new ATOM 391 N LEU A 30 -2.435 -0.273 -2.973 1.00 0.00 N ATOM 392 CA LEU A 30 -3.515 -0.730 -3.831 1.00 0.00 C ATOM 393 C LEU A 30 -3.838 0.355 -4.861 1.00 0.00 C ATOM 394 O LEU A 30 -3.631 0.160 -6.058 1.00 0.00 O ATOM 395 CB LEU A 30 -4.721 -1.159 -2.992 1.00 0.00 C ATOM 396 CG LEU A 30 -4.554 -2.451 -2.189 1.00 0.00 C ATOM 397 CD1 LEU A 30 -5.230 -2.338 -0.821 1.00 0.00 C ATOM 398 CD2 LEU A 30 -5.061 -3.658 -2.981 1.00 0.00 C ATOM 0 H LEU A 30 -2.568 -0.465 -1.980 1.00 0.00 H new ATOM 0 HA LEU A 30 -3.210 -1.617 -4.387 1.00 0.00 H new ATOM 0 HB2 LEU A 30 -4.962 -0.353 -2.299 1.00 0.00 H new ATOM 0 HB3 LEU A 30 -5.578 -1.275 -3.656 1.00 0.00 H new ATOM 0 HG LEU A 30 -3.490 -2.607 -2.010 1.00 0.00 H new ATOM 0 HD11 LEU A 30 -5.096 -3.270 -0.271 1.00 0.00 H new ATOM 0 HD12 LEU A 30 -4.782 -1.518 -0.260 1.00 0.00 H new ATOM 0 HD13 LEU A 30 -6.294 -2.146 -0.956 1.00 0.00 H new ATOM 0 HD21 LEU A 30 -4.931 -4.563 -2.388 1.00 0.00 H new ATOM 0 HD22 LEU A 30 -6.118 -3.524 -3.211 1.00 0.00 H new ATOM 0 HD23 LEU A 30 -4.496 -3.748 -3.909 1.00 0.00 H new ATOM 410 N ARG A 31 -4.339 1.473 -4.358 1.00 0.00 N ATOM 411 CA ARG A 31 -4.692 2.589 -5.219 1.00 0.00 C ATOM 412 C ARG A 31 -3.569 2.861 -6.222 1.00 0.00 C ATOM 413 O ARG A 31 -3.830 3.171 -7.383 1.00 0.00 O ATOM 414 CB ARG A 31 -4.954 3.855 -4.401 1.00 0.00 C ATOM 415 CG ARG A 31 -6.106 4.665 -4.999 1.00 0.00 C ATOM 416 CD ARG A 31 -6.023 6.132 -4.573 1.00 0.00 C ATOM 417 NE ARG A 31 -7.157 6.466 -3.683 1.00 0.00 N ATOM 418 CZ ARG A 31 -7.152 7.482 -2.808 1.00 0.00 C ATOM 419 NH1 ARG A 31 -6.073 8.269 -2.701 1.00 0.00 N ATOM 420 NH2 ARG A 31 -8.226 7.710 -2.041 1.00 0.00 N ATOM 0 H ARG A 31 -4.509 1.630 -3.365 1.00 0.00 H new ATOM 0 HA ARG A 31 -5.604 2.321 -5.753 1.00 0.00 H new ATOM 0 HB2 ARG A 31 -5.190 3.585 -3.372 1.00 0.00 H new ATOM 0 HB3 ARG A 31 -4.052 4.466 -4.371 1.00 0.00 H new ATOM 0 HG2 ARG A 31 -6.078 4.596 -6.086 1.00 0.00 H new ATOM 0 HG3 ARG A 31 -7.058 4.242 -4.677 1.00 0.00 H new ATOM 0 HD2 ARG A 31 -5.080 6.317 -4.059 1.00 0.00 H new ATOM 0 HD3 ARG A 31 -6.038 6.776 -5.452 1.00 0.00 H new ATOM 0 HE ARG A 31 -7.995 5.887 -3.739 1.00 0.00 H new ATOM 0 HH11 ARG A 31 -5.255 8.095 -3.285 1.00 0.00 H new ATOM 0 HH12 ARG A 31 -6.069 9.042 -2.035 1.00 0.00 H new ATOM 0 HH21 ARG A 31 -9.047 7.111 -2.123 1.00 0.00 H new ATOM 0 HH22 ARG A 31 -8.222 8.483 -1.375 1.00 0.00 H new ATOM 434 N ALA A 32 -2.342 2.734 -5.737 1.00 0.00 N ATOM 435 CA ALA A 32 -1.179 2.963 -6.577 1.00 0.00 C ATOM 436 C ALA A 32 -1.111 1.878 -7.654 1.00 0.00 C ATOM 437 O ALA A 32 -0.879 2.175 -8.825 1.00 0.00 O ATOM 438 CB ALA A 32 0.079 2.999 -5.707 1.00 0.00 C ATOM 0 H ALA A 32 -2.129 2.476 -4.774 1.00 0.00 H new ATOM 0 HA ALA A 32 -1.255 3.926 -7.083 1.00 0.00 H new ATOM 0 HB1 ALA A 32 0.952 3.171 -6.337 1.00 0.00 H new ATOM 0 HB2 ALA A 32 -0.006 3.804 -4.977 1.00 0.00 H new ATOM 0 HB3 ALA A 32 0.189 2.048 -5.186 1.00 0.00 H new ATOM 444 N THR A 33 -1.319 0.644 -7.219 1.00 0.00 N ATOM 445 CA THR A 33 -1.285 -0.486 -8.132 1.00 0.00 C ATOM 446 C THR A 33 -2.673 -0.733 -8.727 1.00 0.00 C ATOM 447 O THR A 33 -3.092 -1.880 -8.878 1.00 0.00 O ATOM 448 CB THR A 33 -0.727 -1.691 -7.372 1.00 0.00 C ATOM 449 OG1 THR A 33 -1.827 -2.149 -6.591 1.00 0.00 O ATOM 450 CG2 THR A 33 0.326 -1.293 -6.335 1.00 0.00 C ATOM 0 H THR A 33 -1.512 0.402 -6.247 1.00 0.00 H new ATOM 0 HA THR A 33 -0.632 -0.288 -8.982 1.00 0.00 H new ATOM 0 HB THR A 33 -0.291 -2.396 -8.080 1.00 0.00 H new ATOM 0 HG1 THR A 33 -2.397 -1.389 -6.351 1.00 0.00 H new ATOM 0 HG21 THR A 33 0.689 -2.185 -5.824 1.00 0.00 H new ATOM 0 HG22 THR A 33 1.158 -0.796 -6.834 1.00 0.00 H new ATOM 0 HG23 THR A 33 -0.118 -0.614 -5.607 1.00 0.00 H new ATOM 458 N ASN A 34 -3.347 0.361 -9.048 1.00 0.00 N ATOM 459 CA ASN A 34 -4.679 0.278 -9.624 1.00 0.00 C ATOM 460 C ASN A 34 -5.469 -0.822 -8.911 1.00 0.00 C ATOM 461 O ASN A 34 -6.181 -1.594 -9.552 1.00 0.00 O ATOM 462 CB ASN A 34 -4.615 -0.074 -11.111 1.00 0.00 C ATOM 463 CG ASN A 34 -5.857 0.432 -11.848 1.00 0.00 C ATOM 464 OD1 ASN A 34 -6.889 -0.218 -11.897 1.00 0.00 O ATOM 465 ND2 ASN A 34 -5.702 1.624 -12.416 1.00 0.00 N ATOM 0 H ASN A 34 -2.996 1.310 -8.920 1.00 0.00 H new ATOM 0 HA ASN A 34 -5.160 1.249 -9.504 1.00 0.00 H new ATOM 0 HB2 ASN A 34 -3.721 0.365 -11.554 1.00 0.00 H new ATOM 0 HB3 ASN A 34 -4.532 -1.154 -11.229 1.00 0.00 H new ATOM 0 HD21 ASN A 34 -6.474 2.048 -12.931 1.00 0.00 H new ATOM 0 HD22 ASN A 34 -4.811 2.115 -12.337 1.00 0.00 H new ATOM 472 N ASN A 35 -5.318 -0.858 -7.596 1.00 0.00 N ATOM 473 CA ASN A 35 -6.008 -1.850 -6.790 1.00 0.00 C ATOM 474 C ASN A 35 -5.481 -3.243 -7.140 1.00 0.00 C ATOM 475 O ASN A 35 -6.087 -3.958 -7.937 1.00 0.00 O ATOM 476 CB ASN A 35 -7.513 -1.832 -7.064 1.00 0.00 C ATOM 477 CG ASN A 35 -8.086 -0.424 -6.888 1.00 0.00 C ATOM 478 OD1 ASN A 35 -7.601 0.378 -6.107 1.00 0.00 O ATOM 479 ND2 ASN A 35 -9.142 -0.169 -7.656 1.00 0.00 N ATOM 0 H ASN A 35 -4.727 -0.216 -7.068 1.00 0.00 H new ATOM 0 HA ASN A 35 -5.829 -1.615 -5.741 1.00 0.00 H new ATOM 0 HB2 ASN A 35 -7.706 -2.183 -8.078 1.00 0.00 H new ATOM 0 HB3 ASN A 35 -8.018 -2.521 -6.387 1.00 0.00 H new ATOM 0 HD21 ASN A 35 -9.596 0.743 -7.612 1.00 0.00 H new ATOM 0 HD22 ASN A 35 -9.498 -0.886 -8.289 1.00 0.00 H new ATOM 486 N SER A 36 -4.357 -3.586 -6.528 1.00 0.00 N ATOM 487 CA SER A 36 -3.741 -4.881 -6.765 1.00 0.00 C ATOM 488 C SER A 36 -3.084 -5.391 -5.481 1.00 0.00 C ATOM 489 O SER A 36 -2.596 -4.602 -4.673 1.00 0.00 O ATOM 490 CB SER A 36 -2.711 -4.802 -7.893 1.00 0.00 C ATOM 491 OG SER A 36 -2.120 -6.069 -8.166 1.00 0.00 O ATOM 0 H SER A 36 -3.857 -2.990 -5.869 1.00 0.00 H new ATOM 0 HA SER A 36 -4.520 -5.580 -7.069 1.00 0.00 H new ATOM 0 HB2 SER A 36 -3.190 -4.424 -8.796 1.00 0.00 H new ATOM 0 HB3 SER A 36 -1.932 -4.089 -7.623 1.00 0.00 H new ATOM 0 HG SER A 36 -1.469 -5.977 -8.893 1.00 0.00 H new ATOM 497 N LEU A 37 -3.093 -6.707 -5.332 1.00 0.00 N ATOM 498 CA LEU A 37 -2.503 -7.332 -4.160 1.00 0.00 C ATOM 499 C LEU A 37 -1.022 -7.606 -4.424 1.00 0.00 C ATOM 500 O LEU A 37 -0.161 -7.184 -3.653 1.00 0.00 O ATOM 501 CB LEU A 37 -3.297 -8.577 -3.760 1.00 0.00 C ATOM 502 CG LEU A 37 -2.686 -9.434 -2.650 1.00 0.00 C ATOM 503 CD1 LEU A 37 -2.660 -8.675 -1.322 1.00 0.00 C ATOM 504 CD2 LEU A 37 -3.414 -10.775 -2.529 1.00 0.00 C ATOM 0 H LEU A 37 -3.500 -7.358 -6.003 1.00 0.00 H new ATOM 0 HA LEU A 37 -2.555 -6.660 -3.303 1.00 0.00 H new ATOM 0 HB2 LEU A 37 -4.292 -8.263 -3.444 1.00 0.00 H new ATOM 0 HB3 LEU A 37 -3.426 -9.201 -4.644 1.00 0.00 H new ATOM 0 HG LEU A 37 -1.652 -9.651 -2.917 1.00 0.00 H new ATOM 0 HD11 LEU A 37 -2.221 -9.307 -0.550 1.00 0.00 H new ATOM 0 HD12 LEU A 37 -2.064 -7.769 -1.432 1.00 0.00 H new ATOM 0 HD13 LEU A 37 -3.677 -8.407 -1.036 1.00 0.00 H new ATOM 0 HD21 LEU A 37 -2.960 -11.365 -1.733 1.00 0.00 H new ATOM 0 HD22 LEU A 37 -4.464 -10.599 -2.297 1.00 0.00 H new ATOM 0 HD23 LEU A 37 -3.337 -11.317 -3.471 1.00 0.00 H new ATOM 516 N GLU A 38 -0.769 -8.312 -5.517 1.00 0.00 N ATOM 517 CA GLU A 38 0.594 -8.647 -5.892 1.00 0.00 C ATOM 518 C GLU A 38 1.448 -7.380 -5.979 1.00 0.00 C ATOM 519 O GLU A 38 2.381 -7.202 -5.199 1.00 0.00 O ATOM 520 CB GLU A 38 0.625 -9.421 -7.212 1.00 0.00 C ATOM 521 CG GLU A 38 1.345 -10.761 -7.045 1.00 0.00 C ATOM 522 CD GLU A 38 0.934 -11.744 -8.143 1.00 0.00 C ATOM 523 OE1 GLU A 38 1.363 -11.520 -9.295 1.00 0.00 O ATOM 524 OE2 GLU A 38 0.199 -12.698 -7.805 1.00 0.00 O ATOM 0 H GLU A 38 -1.485 -8.661 -6.154 1.00 0.00 H new ATOM 0 HA GLU A 38 1.014 -9.292 -5.120 1.00 0.00 H new ATOM 0 HB2 GLU A 38 -0.393 -9.592 -7.561 1.00 0.00 H new ATOM 0 HB3 GLU A 38 1.128 -8.826 -7.975 1.00 0.00 H new ATOM 0 HG2 GLU A 38 2.423 -10.605 -7.076 1.00 0.00 H new ATOM 0 HG3 GLU A 38 1.112 -11.184 -6.068 1.00 0.00 H new ATOM 531 N ARG A 39 1.097 -6.534 -6.936 1.00 0.00 N ATOM 532 CA ARG A 39 1.820 -5.289 -7.136 1.00 0.00 C ATOM 533 C ARG A 39 1.960 -4.539 -5.810 1.00 0.00 C ATOM 534 O ARG A 39 3.068 -4.185 -5.407 1.00 0.00 O ATOM 535 CB ARG A 39 1.103 -4.392 -8.147 1.00 0.00 C ATOM 536 CG ARG A 39 1.369 -4.861 -9.580 1.00 0.00 C ATOM 537 CD ARG A 39 1.889 -3.711 -10.445 1.00 0.00 C ATOM 538 NE ARG A 39 3.369 -3.707 -10.445 1.00 0.00 N ATOM 539 CZ ARG A 39 4.119 -2.976 -11.281 1.00 0.00 C ATOM 540 NH1 ARG A 39 3.532 -2.186 -12.190 1.00 0.00 N ATOM 541 NH2 ARG A 39 5.455 -3.035 -11.208 1.00 0.00 N ATOM 0 H ARG A 39 0.322 -6.686 -7.581 1.00 0.00 H new ATOM 0 HA ARG A 39 2.808 -5.537 -7.524 1.00 0.00 H new ATOM 0 HB2 ARG A 39 0.031 -4.401 -7.951 1.00 0.00 H new ATOM 0 HB3 ARG A 39 1.440 -3.362 -8.029 1.00 0.00 H new ATOM 0 HG2 ARG A 39 2.097 -5.673 -9.572 1.00 0.00 H new ATOM 0 HG3 ARG A 39 0.451 -5.260 -10.012 1.00 0.00 H new ATOM 0 HD2 ARG A 39 1.517 -3.815 -11.464 1.00 0.00 H new ATOM 0 HD3 ARG A 39 1.515 -2.761 -10.065 1.00 0.00 H new ATOM 0 HE ARG A 39 3.848 -4.298 -9.766 1.00 0.00 H new ATOM 0 HH11 ARG A 39 2.515 -2.141 -12.246 1.00 0.00 H new ATOM 0 HH12 ARG A 39 4.103 -1.629 -12.826 1.00 0.00 H new ATOM 0 HH21 ARG A 39 5.902 -3.636 -10.516 1.00 0.00 H new ATOM 0 HH22 ARG A 39 6.026 -2.478 -11.844 1.00 0.00 H new ATOM 555 N ALA A 40 0.823 -4.318 -5.168 1.00 0.00 N ATOM 556 CA ALA A 40 0.805 -3.616 -3.896 1.00 0.00 C ATOM 557 C ALA A 40 1.985 -4.086 -3.042 1.00 0.00 C ATOM 558 O ALA A 40 2.924 -3.329 -2.804 1.00 0.00 O ATOM 559 CB ALA A 40 -0.541 -3.844 -3.205 1.00 0.00 C ATOM 0 H ALA A 40 -0.093 -4.613 -5.505 1.00 0.00 H new ATOM 0 HA ALA A 40 0.915 -2.542 -4.049 1.00 0.00 H new ATOM 0 HB1 ALA A 40 -0.554 -3.317 -2.251 1.00 0.00 H new ATOM 0 HB2 ALA A 40 -1.344 -3.467 -3.839 1.00 0.00 H new ATOM 0 HB3 ALA A 40 -0.685 -4.911 -3.033 1.00 0.00 H new ATOM 565 N VAL A 41 1.897 -5.334 -2.605 1.00 0.00 N ATOM 566 CA VAL A 41 2.946 -5.914 -1.784 1.00 0.00 C ATOM 567 C VAL A 41 4.310 -5.479 -2.323 1.00 0.00 C ATOM 568 O VAL A 41 5.233 -5.220 -1.552 1.00 0.00 O ATOM 569 CB VAL A 41 2.783 -7.434 -1.724 1.00 0.00 C ATOM 570 CG1 VAL A 41 4.018 -8.094 -1.105 1.00 0.00 C ATOM 571 CG2 VAL A 41 1.515 -7.820 -0.961 1.00 0.00 C ATOM 0 H VAL A 41 1.116 -5.959 -2.804 1.00 0.00 H new ATOM 0 HA VAL A 41 2.872 -5.552 -0.758 1.00 0.00 H new ATOM 0 HB VAL A 41 2.684 -7.801 -2.746 1.00 0.00 H new ATOM 0 HG11 VAL A 41 3.876 -9.174 -1.074 1.00 0.00 H new ATOM 0 HG12 VAL A 41 4.896 -7.860 -1.707 1.00 0.00 H new ATOM 0 HG13 VAL A 41 4.162 -7.718 -0.092 1.00 0.00 H new ATOM 0 HG21 VAL A 41 1.423 -8.906 -0.933 1.00 0.00 H new ATOM 0 HG22 VAL A 41 1.571 -7.434 0.057 1.00 0.00 H new ATOM 0 HG23 VAL A 41 0.645 -7.395 -1.462 1.00 0.00 H new ATOM 581 N ASP A 42 4.395 -5.412 -3.644 1.00 0.00 N ATOM 582 CA ASP A 42 5.630 -5.013 -4.295 1.00 0.00 C ATOM 583 C ASP A 42 5.861 -3.518 -4.069 1.00 0.00 C ATOM 584 O ASP A 42 6.925 -3.114 -3.602 1.00 0.00 O ATOM 585 CB ASP A 42 5.562 -5.258 -5.804 1.00 0.00 C ATOM 586 CG ASP A 42 6.636 -6.198 -6.356 1.00 0.00 C ATOM 587 OD1 ASP A 42 7.684 -6.317 -5.686 1.00 0.00 O ATOM 588 OD2 ASP A 42 6.384 -6.775 -7.436 1.00 0.00 O ATOM 0 H ASP A 42 3.628 -5.628 -4.281 1.00 0.00 H new ATOM 0 HA ASP A 42 6.441 -5.604 -3.870 1.00 0.00 H new ATOM 0 HB2 ASP A 42 4.582 -5.669 -6.046 1.00 0.00 H new ATOM 0 HB3 ASP A 42 5.641 -4.299 -6.316 1.00 0.00 H new ATOM 593 N TRP A 43 4.848 -2.737 -4.412 1.00 0.00 N ATOM 594 CA TRP A 43 4.927 -1.295 -4.252 1.00 0.00 C ATOM 595 C TRP A 43 5.239 -0.998 -2.784 1.00 0.00 C ATOM 596 O TRP A 43 5.838 0.029 -2.468 1.00 0.00 O ATOM 597 CB TRP A 43 3.644 -0.618 -4.739 1.00 0.00 C ATOM 598 CG TRP A 43 3.752 0.903 -4.864 1.00 0.00 C ATOM 599 CD1 TRP A 43 4.043 1.622 -5.957 1.00 0.00 C ATOM 600 CD2 TRP A 43 3.557 1.869 -3.809 1.00 0.00 C ATOM 601 NE1 TRP A 43 4.050 2.975 -5.685 1.00 0.00 N ATOM 602 CE2 TRP A 43 3.745 3.130 -4.337 1.00 0.00 C ATOM 603 CE3 TRP A 43 3.232 1.683 -2.454 1.00 0.00 C ATOM 604 CZ2 TRP A 43 3.629 4.303 -3.581 1.00 0.00 C ATOM 605 CZ3 TRP A 43 3.121 2.865 -1.712 1.00 0.00 C ATOM 606 CH2 TRP A 43 3.307 4.142 -2.228 1.00 0.00 C ATOM 0 H TRP A 43 3.968 -3.075 -4.800 1.00 0.00 H new ATOM 0 HA TRP A 43 5.726 -0.882 -4.868 1.00 0.00 H new ATOM 0 HB2 TRP A 43 3.372 -1.034 -5.709 1.00 0.00 H new ATOM 0 HB3 TRP A 43 2.834 -0.859 -4.050 1.00 0.00 H new ATOM 0 HD1 TRP A 43 4.246 1.196 -6.928 1.00 0.00 H new ATOM 0 HE1 TRP A 43 4.243 3.724 -6.350 1.00 0.00 H new ATOM 0 HE3 TRP A 43 3.080 0.706 -2.020 1.00 0.00 H new ATOM 0 HZ2 TRP A 43 3.780 5.279 -4.018 1.00 0.00 H new ATOM 0 HZ3 TRP A 43 2.873 2.778 -0.664 1.00 0.00 H new ATOM 0 HH2 TRP A 43 3.204 5.006 -1.588 1.00 0.00 H new ATOM 617 N ILE A 44 4.820 -1.916 -1.926 1.00 0.00 N ATOM 618 CA ILE A 44 5.047 -1.766 -0.498 1.00 0.00 C ATOM 619 C ILE A 44 6.523 -2.030 -0.191 1.00 0.00 C ATOM 620 O ILE A 44 7.246 -1.124 0.221 1.00 0.00 O ATOM 621 CB ILE A 44 4.086 -2.654 0.294 1.00 0.00 C ATOM 622 CG1 ILE A 44 2.694 -2.023 0.370 1.00 0.00 C ATOM 623 CG2 ILE A 44 4.648 -2.970 1.681 1.00 0.00 C ATOM 624 CD1 ILE A 44 1.705 -2.959 1.068 1.00 0.00 C ATOM 0 H ILE A 44 4.324 -2.767 -2.192 1.00 0.00 H new ATOM 0 HA ILE A 44 4.832 -0.745 -0.183 1.00 0.00 H new ATOM 0 HB ILE A 44 3.982 -3.602 -0.235 1.00 0.00 H new ATOM 0 HG12 ILE A 44 2.748 -1.078 0.910 1.00 0.00 H new ATOM 0 HG13 ILE A 44 2.338 -1.796 -0.635 1.00 0.00 H new ATOM 0 HG21 ILE A 44 3.945 -3.603 2.223 1.00 0.00 H new ATOM 0 HG22 ILE A 44 5.600 -3.491 1.578 1.00 0.00 H new ATOM 0 HG23 ILE A 44 4.800 -2.042 2.232 1.00 0.00 H new ATOM 0 HD11 ILE A 44 0.724 -2.486 1.109 1.00 0.00 H new ATOM 0 HD12 ILE A 44 1.635 -3.894 0.512 1.00 0.00 H new ATOM 0 HD13 ILE A 44 2.051 -3.164 2.081 1.00 0.00 H new ATOM 636 N PHE A 45 6.925 -3.274 -0.402 1.00 0.00 N ATOM 637 CA PHE A 45 8.301 -3.669 -0.153 1.00 0.00 C ATOM 638 C PHE A 45 9.277 -2.613 -0.676 1.00 0.00 C ATOM 639 O PHE A 45 10.255 -2.282 -0.008 1.00 0.00 O ATOM 640 CB PHE A 45 8.534 -4.980 -0.906 1.00 0.00 C ATOM 641 CG PHE A 45 8.340 -6.233 -0.049 1.00 0.00 C ATOM 642 CD1 PHE A 45 7.170 -6.426 0.618 1.00 0.00 C ATOM 643 CD2 PHE A 45 9.337 -7.153 0.045 1.00 0.00 C ATOM 644 CE1 PHE A 45 6.990 -7.589 1.413 1.00 0.00 C ATOM 645 CE2 PHE A 45 9.157 -8.316 0.840 1.00 0.00 C ATOM 646 CZ PHE A 45 7.987 -8.509 1.507 1.00 0.00 C ATOM 0 H PHE A 45 6.322 -4.022 -0.743 1.00 0.00 H new ATOM 0 HA PHE A 45 8.468 -3.781 0.918 1.00 0.00 H new ATOM 0 HB2 PHE A 45 7.853 -5.025 -1.756 1.00 0.00 H new ATOM 0 HB3 PHE A 45 9.547 -4.981 -1.308 1.00 0.00 H new ATOM 0 HD1 PHE A 45 6.378 -5.695 0.543 1.00 0.00 H new ATOM 0 HD2 PHE A 45 10.265 -6.999 -0.485 1.00 0.00 H new ATOM 0 HE1 PHE A 45 6.062 -7.743 1.943 1.00 0.00 H new ATOM 0 HE2 PHE A 45 9.949 -9.047 0.915 1.00 0.00 H new ATOM 0 HZ PHE A 45 7.850 -9.393 2.112 1.00 0.00 H new ATOM 656 N SER A 46 8.978 -2.115 -1.867 1.00 0.00 N ATOM 657 CA SER A 46 9.817 -1.104 -2.487 1.00 0.00 C ATOM 658 C SER A 46 10.020 0.069 -1.527 1.00 0.00 C ATOM 659 O SER A 46 11.151 0.483 -1.278 1.00 0.00 O ATOM 660 CB SER A 46 9.207 -0.614 -3.802 1.00 0.00 C ATOM 661 OG SER A 46 10.201 -0.145 -4.710 1.00 0.00 O ATOM 0 H SER A 46 8.166 -2.393 -2.419 1.00 0.00 H new ATOM 0 HA SER A 46 10.785 -1.553 -2.711 1.00 0.00 H new ATOM 0 HB2 SER A 46 8.646 -1.425 -4.266 1.00 0.00 H new ATOM 0 HB3 SER A 46 8.497 0.187 -3.596 1.00 0.00 H new ATOM 0 HG SER A 46 9.772 0.157 -5.537 1.00 0.00 H new