USER MOD reduce.3.24.130724 H: found=0, std=0, add=294, rem=0, adj=13 USER MOD reduce.3.24.130724 removed 287 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: A 36 CYS SG : rot -168:sc= -25! USER MOD Set 1.2: A 39 CYS SG : rot -131:sc= -5.97! USER MOD Set 1.3: A 41 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Set 1.4: A 44 HIS : no HE2:sc= -20.1! C(o=-55!,f=-59!) USER MOD Set 1.5: A 49 CYS SG : rot 54:sc= -3.92 USER MOD Set 1.6: A 50 THR OG1 : rot 62:sc= 0.108 USER MOD Set 2.1: A 24 THR OG1 : rot 180:sc= 0 USER MOD Set 2.2: A 27 ASN : amide:sc= -0.0305 X(o=-0.03,f=0) USER MOD Set 3.1: A 15 CYS SG : rot -108:sc= -19.2! USER MOD Set 3.2: A 18 CYS SG : rot -90:sc= -11.3! USER MOD Set 3.3: A 23 HIS :FLIP no HE2:sc= -12.4! C(o=-51!,f=-50!) USER MOD Set 3.4: A 28 CYS SG : rot 90:sc= -7.12! USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 17 ASN :FLIP amide:sc= -0.806 F(o=-2.2!,f=-0.81) USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 33 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 34 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 38 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 45 GLN :FLIP amide:sc= -0.227 F(o=-0.94,f=-0.23) USER MOD Single : A 46 MET CE :methyl -116:sc= -4! (180deg=-7.89!) USER MOD Single : A 47 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 39 N VAL A 13 21.458 -29.782 9.577 1.00 0.00 N ATOM 40 CA VAL A 13 21.823 -30.854 10.503 1.00 0.00 C ATOM 41 C VAL A 13 21.645 -32.221 9.849 1.00 0.00 C ATOM 42 O VAL A 13 20.594 -32.509 9.284 1.00 0.00 O ATOM 43 CB VAL A 13 20.956 -30.801 11.771 1.00 0.00 C ATOM 44 CG1 VAL A 13 19.462 -30.765 11.396 1.00 0.00 C ATOM 45 CG2 VAL A 13 21.243 -32.052 12.621 1.00 0.00 C ATOM 0 HA VAL A 13 22.870 -30.709 10.769 1.00 0.00 H new ATOM 0 HB VAL A 13 21.196 -29.900 12.336 1.00 0.00 H new ATOM 0 HG11 VAL A 13 18.860 -30.728 12.304 1.00 0.00 H new ATOM 0 HG12 VAL A 13 19.260 -29.882 10.790 1.00 0.00 H new ATOM 0 HG13 VAL A 13 19.208 -31.660 10.829 1.00 0.00 H new ATOM 0 HG21 VAL A 13 20.633 -32.026 13.524 1.00 0.00 H new ATOM 0 HG22 VAL A 13 21.002 -32.946 12.046 1.00 0.00 H new ATOM 0 HG23 VAL A 13 22.298 -32.071 12.896 1.00 0.00 H new ATOM 55 N LYS A 14 22.662 -33.074 9.949 1.00 0.00 N ATOM 56 CA LYS A 14 22.556 -34.408 9.372 1.00 0.00 C ATOM 57 C LYS A 14 21.736 -35.281 10.311 1.00 0.00 C ATOM 58 O LYS A 14 21.781 -35.096 11.528 1.00 0.00 O ATOM 59 CB LYS A 14 23.941 -35.030 9.177 1.00 0.00 C ATOM 60 CG LYS A 14 24.726 -34.196 8.167 1.00 0.00 C ATOM 61 CD LYS A 14 26.101 -34.825 7.936 1.00 0.00 C ATOM 62 CE LYS A 14 26.878 -33.984 6.923 1.00 0.00 C ATOM 63 NZ LYS A 14 28.213 -34.603 6.687 1.00 0.00 N ATOM 0 H LYS A 14 23.548 -32.871 10.413 1.00 0.00 H new ATOM 0 HA LYS A 14 22.073 -34.337 8.397 1.00 0.00 H new ATOM 0 HB2 LYS A 14 24.473 -35.068 10.127 1.00 0.00 H new ATOM 0 HB3 LYS A 14 23.846 -36.057 8.824 1.00 0.00 H new ATOM 0 HG2 LYS A 14 24.179 -34.138 7.226 1.00 0.00 H new ATOM 0 HG3 LYS A 14 24.839 -33.176 8.533 1.00 0.00 H new ATOM 0 HD2 LYS A 14 26.650 -34.882 8.876 1.00 0.00 H new ATOM 0 HD3 LYS A 14 25.990 -35.846 7.570 1.00 0.00 H new ATOM 0 HE2 LYS A 14 26.324 -33.919 5.986 1.00 0.00 H new ATOM 0 HE3 LYS A 14 26.997 -32.966 7.294 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 28.743 -34.032 5.998 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 28.740 -34.643 7.582 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 28.088 -35.566 6.316 1.00 0.00 H new ATOM 77 N CYS A 15 20.982 -36.222 9.759 1.00 0.00 N ATOM 78 CA CYS A 15 20.164 -37.087 10.599 1.00 0.00 C ATOM 79 C CYS A 15 21.013 -38.209 11.202 1.00 0.00 C ATOM 80 O CYS A 15 21.962 -38.689 10.582 1.00 0.00 O ATOM 81 CB CYS A 15 18.956 -37.652 9.827 1.00 0.00 C ATOM 82 SG CYS A 15 19.344 -37.937 8.069 1.00 0.00 S ATOM 0 H CYS A 15 20.919 -36.404 8.757 1.00 0.00 H new ATOM 0 HA CYS A 15 19.768 -36.483 11.415 1.00 0.00 H new ATOM 0 HB2 CYS A 15 18.639 -38.589 10.285 1.00 0.00 H new ATOM 0 HB3 CYS A 15 18.119 -36.959 9.906 1.00 0.00 H new ATOM 0 HG CYS A 15 18.740 -37.045 7.341 1.00 0.00 H new ATOM 87 N PHE A 16 20.678 -38.591 12.436 1.00 0.00 N ATOM 88 CA PHE A 16 21.423 -39.627 13.159 1.00 0.00 C ATOM 89 C PHE A 16 21.409 -40.968 12.435 1.00 0.00 C ATOM 90 O PHE A 16 22.429 -41.651 12.352 1.00 0.00 O ATOM 91 CB PHE A 16 20.790 -39.866 14.542 1.00 0.00 C ATOM 92 CG PHE A 16 21.177 -38.778 15.515 1.00 0.00 C ATOM 93 CD1 PHE A 16 22.515 -38.613 15.883 1.00 0.00 C ATOM 94 CD2 PHE A 16 20.194 -37.936 16.050 1.00 0.00 C ATOM 95 CE1 PHE A 16 22.869 -37.607 16.786 1.00 0.00 C ATOM 96 CE2 PHE A 16 20.543 -36.934 16.949 1.00 0.00 C ATOM 97 CZ PHE A 16 21.883 -36.767 17.319 1.00 0.00 C ATOM 0 H PHE A 16 19.894 -38.198 12.957 1.00 0.00 H new ATOM 0 HA PHE A 16 22.448 -39.264 13.236 1.00 0.00 H new ATOM 0 HB2 PHE A 16 19.705 -39.903 14.447 1.00 0.00 H new ATOM 0 HB3 PHE A 16 21.109 -40.834 14.929 1.00 0.00 H new ATOM 0 HD1 PHE A 16 23.274 -39.261 15.470 1.00 0.00 H new ATOM 0 HD2 PHE A 16 19.161 -38.065 15.763 1.00 0.00 H new ATOM 0 HE1 PHE A 16 23.902 -37.477 17.073 1.00 0.00 H new ATOM 0 HE2 PHE A 16 19.783 -36.287 17.361 1.00 0.00 H new ATOM 0 HZ PHE A 16 22.157 -35.989 18.017 1.00 0.00 H new ATOM 107 N ASN A 17 20.231 -41.372 11.992 1.00 0.00 N ATOM 108 CA ASN A 17 20.067 -42.676 11.364 1.00 0.00 C ATOM 109 C ASN A 17 19.864 -42.629 9.858 1.00 0.00 C ATOM 110 O ASN A 17 19.832 -43.676 9.210 1.00 0.00 O ATOM 111 CB ASN A 17 18.856 -43.332 12.002 1.00 0.00 C ATOM 112 CG ASN A 17 18.954 -44.847 11.865 1.00 0.00 C ATOM 113 OD1 ASN A 17 19.981 -45.475 12.372 1.00 0.00 O flip ATOM 114 ND2 ASN A 17 18.073 -45.475 11.277 1.00 0.00 N flip ATOM 0 H ASN A 17 19.376 -40.820 12.054 1.00 0.00 H new ATOM 0 HA ASN A 17 20.991 -43.233 11.521 1.00 0.00 H new ATOM 0 HB2 ASN A 17 18.795 -43.057 13.055 1.00 0.00 H new ATOM 0 HB3 ASN A 17 17.944 -42.973 11.525 1.00 0.00 H new ATOM 0 HD21 ASN A 17 17.272 -44.982 10.882 1.00 0.00 H new ATOM 0 HD22 ASN A 17 18.144 -46.488 11.185 1.00 0.00 H new ATOM 121 N CYS A 18 19.681 -41.448 9.302 1.00 0.00 N ATOM 122 CA CYS A 18 19.430 -41.348 7.872 1.00 0.00 C ATOM 123 C CYS A 18 20.550 -40.603 7.124 1.00 0.00 C ATOM 124 O CYS A 18 20.730 -40.805 5.924 1.00 0.00 O ATOM 125 CB CYS A 18 18.076 -40.673 7.667 1.00 0.00 C ATOM 126 SG CYS A 18 17.273 -40.401 9.284 1.00 0.00 S ATOM 0 H CYS A 18 19.700 -40.560 9.803 1.00 0.00 H new ATOM 0 HA CYS A 18 19.414 -42.352 7.448 1.00 0.00 H new ATOM 0 HB2 CYS A 18 18.207 -39.722 7.151 1.00 0.00 H new ATOM 0 HB3 CYS A 18 17.441 -41.294 7.035 1.00 0.00 H new ATOM 0 HG CYS A 18 16.545 -41.435 9.586 1.00 0.00 H new ATOM 131 N GLY A 19 21.313 -39.764 7.828 1.00 0.00 N ATOM 132 CA GLY A 19 22.423 -39.033 7.204 1.00 0.00 C ATOM 133 C GLY A 19 21.989 -37.756 6.474 1.00 0.00 C ATOM 134 O GLY A 19 22.696 -36.750 6.524 1.00 0.00 O ATOM 0 H GLY A 19 21.186 -39.573 8.822 1.00 0.00 H new ATOM 0 HA2 GLY A 19 23.151 -38.772 7.972 1.00 0.00 H new ATOM 0 HA3 GLY A 19 22.928 -39.691 6.497 1.00 0.00 H new ATOM 138 N LYS A 20 20.850 -37.788 5.786 1.00 0.00 N ATOM 139 CA LYS A 20 20.387 -36.613 5.056 1.00 0.00 C ATOM 140 C LYS A 20 20.178 -35.438 6.009 1.00 0.00 C ATOM 141 O LYS A 20 19.859 -35.621 7.181 1.00 0.00 O ATOM 142 CB LYS A 20 19.096 -36.927 4.291 1.00 0.00 C ATOM 143 CG LYS A 20 18.625 -35.675 3.550 1.00 0.00 C ATOM 144 CD LYS A 20 17.378 -36.007 2.728 1.00 0.00 C ATOM 145 CE LYS A 20 16.921 -34.763 1.964 1.00 0.00 C ATOM 146 NZ LYS A 20 15.783 -35.120 1.070 1.00 0.00 N ATOM 0 H LYS A 20 20.239 -38.602 5.719 1.00 0.00 H new ATOM 0 HA LYS A 20 21.153 -36.334 4.332 1.00 0.00 H new ATOM 0 HB2 LYS A 20 19.268 -37.738 3.583 1.00 0.00 H new ATOM 0 HB3 LYS A 20 18.324 -37.265 4.982 1.00 0.00 H new ATOM 0 HG2 LYS A 20 18.403 -34.880 4.262 1.00 0.00 H new ATOM 0 HG3 LYS A 20 19.416 -35.307 2.897 1.00 0.00 H new ATOM 0 HD2 LYS A 20 17.595 -36.816 2.030 1.00 0.00 H new ATOM 0 HD3 LYS A 20 16.581 -36.357 3.383 1.00 0.00 H new ATOM 0 HE2 LYS A 20 16.617 -33.984 2.664 1.00 0.00 H new ATOM 0 HE3 LYS A 20 17.746 -34.360 1.377 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 15.472 -34.275 0.550 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 16.088 -35.849 0.394 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 14.994 -35.485 1.641 1.00 0.00 H new ATOM 160 N GLU A 21 20.385 -34.226 5.504 1.00 0.00 N ATOM 161 CA GLU A 21 20.238 -33.026 6.335 1.00 0.00 C ATOM 162 C GLU A 21 18.923 -32.306 6.040 1.00 0.00 C ATOM 163 O GLU A 21 18.155 -32.725 5.175 1.00 0.00 O ATOM 164 CB GLU A 21 21.417 -32.052 6.125 1.00 0.00 C ATOM 165 CG GLU A 21 22.511 -32.694 5.262 1.00 0.00 C ATOM 166 CD GLU A 21 23.807 -31.897 5.384 1.00 0.00 C ATOM 167 OE1 GLU A 21 23.762 -30.810 5.933 1.00 0.00 O ATOM 168 OE2 GLU A 21 24.826 -32.389 4.927 1.00 0.00 O ATOM 0 H GLU A 21 20.652 -34.045 4.536 1.00 0.00 H new ATOM 0 HA GLU A 21 20.234 -33.356 7.374 1.00 0.00 H new ATOM 0 HB2 GLU A 21 21.060 -31.140 5.647 1.00 0.00 H new ATOM 0 HB3 GLU A 21 21.832 -31.764 7.091 1.00 0.00 H new ATOM 0 HG2 GLU A 21 22.677 -33.724 5.577 1.00 0.00 H new ATOM 0 HG3 GLU A 21 22.191 -32.727 4.220 1.00 0.00 H new ATOM 175 N GLY A 22 18.677 -31.219 6.773 1.00 0.00 N ATOM 176 CA GLY A 22 17.453 -30.438 6.599 1.00 0.00 C ATOM 177 C GLY A 22 16.315 -30.975 7.472 1.00 0.00 C ATOM 178 O GLY A 22 15.166 -30.562 7.330 1.00 0.00 O ATOM 0 H GLY A 22 19.307 -30.861 7.490 1.00 0.00 H new ATOM 0 HA2 GLY A 22 17.646 -29.396 6.852 1.00 0.00 H new ATOM 0 HA3 GLY A 22 17.151 -30.461 5.552 1.00 0.00 H new ATOM 182 N HIS A 23 16.642 -31.901 8.372 1.00 0.00 N ATOM 183 CA HIS A 23 15.644 -32.493 9.261 1.00 0.00 C ATOM 184 C HIS A 23 16.354 -33.282 10.357 1.00 0.00 C ATOM 185 O HIS A 23 17.563 -33.135 10.539 1.00 0.00 O ATOM 186 CB HIS A 23 14.745 -33.440 8.467 1.00 0.00 C ATOM 187 CG HIS A 23 15.487 -34.725 8.265 1.00 0.00 C ATOM 188 ND1 HIS A 23 15.470 -35.910 8.951 1.00 0.00 N flip ATOM 189 CD2 HIS A 23 16.469 -34.858 7.304 1.00 0.00 C flip ATOM 190 CE1 HIS A 23 16.433 -36.759 8.446 1.00 0.00 C flip ATOM 191 NE2 HIS A 23 17.005 -36.077 7.449 1.00 0.00 N flip ATOM 0 H HIS A 23 17.589 -32.257 8.505 1.00 0.00 H new ATOM 0 HA HIS A 23 15.039 -31.702 9.704 1.00 0.00 H new ATOM 0 HB2 HIS A 23 13.813 -33.619 9.003 1.00 0.00 H new ATOM 0 HB3 HIS A 23 14.481 -32.998 7.506 1.00 0.00 H new ATOM 0 HD1 HIS A 23 14.839 -36.132 9.721 1.00 0.00 H new ATOM 0 HD2 HIS A 23 16.752 -34.117 6.571 1.00 0.00 H new ATOM 0 HE1 HIS A 23 16.672 -37.757 8.783 1.00 0.00 H new ATOM 199 N THR A 24 15.617 -34.137 11.069 1.00 0.00 N ATOM 200 CA THR A 24 16.232 -34.945 12.118 1.00 0.00 C ATOM 201 C THR A 24 15.723 -36.402 12.103 1.00 0.00 C ATOM 202 O THR A 24 14.558 -36.676 11.808 1.00 0.00 O ATOM 203 CB THR A 24 15.992 -34.306 13.486 1.00 0.00 C ATOM 204 OG1 THR A 24 14.702 -33.709 13.517 1.00 0.00 O ATOM 205 CG2 THR A 24 17.060 -33.249 13.742 1.00 0.00 C ATOM 0 H THR A 24 14.616 -34.285 10.941 1.00 0.00 H new ATOM 0 HA THR A 24 17.304 -34.977 11.921 1.00 0.00 H new ATOM 0 HB THR A 24 16.047 -35.070 14.261 1.00 0.00 H new ATOM 0 HG1 THR A 24 14.551 -33.302 14.396 1.00 0.00 H new ATOM 0 HG21 THR A 24 16.892 -32.791 14.717 1.00 0.00 H new ATOM 0 HG22 THR A 24 18.045 -33.715 13.725 1.00 0.00 H new ATOM 0 HG23 THR A 24 17.008 -32.484 12.968 1.00 0.00 H new ATOM 213 N ALA A 25 16.640 -37.313 12.427 1.00 0.00 N ATOM 214 CA ALA A 25 16.398 -38.767 12.470 1.00 0.00 C ATOM 215 C ALA A 25 14.947 -39.228 12.229 1.00 0.00 C ATOM 216 O ALA A 25 14.687 -39.946 11.263 1.00 0.00 O ATOM 217 CB ALA A 25 16.885 -39.321 13.813 1.00 0.00 C ATOM 0 H ALA A 25 17.597 -37.061 12.674 1.00 0.00 H new ATOM 0 HA ALA A 25 16.960 -39.165 11.625 1.00 0.00 H new ATOM 0 HB1 ALA A 25 16.708 -40.396 13.849 1.00 0.00 H new ATOM 0 HB2 ALA A 25 17.952 -39.125 13.922 1.00 0.00 H new ATOM 0 HB3 ALA A 25 16.342 -38.837 14.625 1.00 0.00 H new ATOM 223 N ARG A 26 14.023 -38.899 13.135 1.00 0.00 N ATOM 224 CA ARG A 26 12.643 -39.387 13.011 1.00 0.00 C ATOM 225 C ARG A 26 11.932 -38.866 11.765 1.00 0.00 C ATOM 226 O ARG A 26 11.160 -39.592 11.137 1.00 0.00 O ATOM 227 CB ARG A 26 11.834 -39.009 14.259 1.00 0.00 C ATOM 228 CG ARG A 26 11.506 -37.518 14.240 1.00 0.00 C ATOM 229 CD ARG A 26 10.758 -37.146 15.522 1.00 0.00 C ATOM 230 NE ARG A 26 10.410 -35.729 15.519 1.00 0.00 N ATOM 231 CZ ARG A 26 10.089 -35.103 16.649 1.00 0.00 C ATOM 232 NH1 ARG A 26 10.128 -35.750 17.780 1.00 0.00 N ATOM 233 NH2 ARG A 26 9.744 -33.844 16.627 1.00 0.00 N ATOM 0 H ARG A 26 14.197 -38.309 13.948 1.00 0.00 H new ATOM 0 HA ARG A 26 12.706 -40.471 12.915 1.00 0.00 H new ATOM 0 HB2 ARG A 26 10.913 -39.591 14.295 1.00 0.00 H new ATOM 0 HB3 ARG A 26 12.401 -39.253 15.157 1.00 0.00 H new ATOM 0 HG2 ARG A 26 12.423 -36.934 14.158 1.00 0.00 H new ATOM 0 HG3 ARG A 26 10.897 -37.279 13.368 1.00 0.00 H new ATOM 0 HD2 ARG A 26 9.854 -37.748 15.610 1.00 0.00 H new ATOM 0 HD3 ARG A 26 11.377 -37.372 16.390 1.00 0.00 H new ATOM 0 HE ARG A 26 10.413 -35.212 14.640 1.00 0.00 H new ATOM 0 HH11 ARG A 26 10.404 -36.732 17.797 1.00 0.00 H new ATOM 0 HH12 ARG A 26 9.883 -35.274 18.648 1.00 0.00 H new ATOM 0 HH21 ARG A 26 9.720 -33.337 15.742 1.00 0.00 H new ATOM 0 HH22 ARG A 26 9.499 -33.367 17.495 1.00 0.00 H new ATOM 247 N ASN A 27 12.168 -37.612 11.423 1.00 0.00 N ATOM 248 CA ASN A 27 11.513 -37.016 10.263 1.00 0.00 C ATOM 249 C ASN A 27 11.914 -37.727 8.977 1.00 0.00 C ATOM 250 O ASN A 27 11.099 -37.882 8.068 1.00 0.00 O ATOM 251 CB ASN A 27 11.861 -35.529 10.174 1.00 0.00 C ATOM 252 CG ASN A 27 10.995 -34.734 11.145 1.00 0.00 C ATOM 253 OD1 ASN A 27 11.508 -34.171 12.112 1.00 0.00 O ATOM 254 ND2 ASN A 27 9.708 -34.647 10.945 1.00 0.00 N ATOM 0 H ASN A 27 12.801 -36.988 11.924 1.00 0.00 H new ATOM 0 HA ASN A 27 10.436 -37.127 10.386 1.00 0.00 H new ATOM 0 HB2 ASN A 27 12.915 -35.379 10.407 1.00 0.00 H new ATOM 0 HB3 ASN A 27 11.705 -35.170 9.157 1.00 0.00 H new ATOM 0 HD21 ASN A 27 9.127 -34.112 11.590 1.00 0.00 H new ATOM 0 HD22 ASN A 27 9.284 -35.114 10.143 1.00 0.00 H new ATOM 261 N CYS A 28 13.167 -38.152 8.901 1.00 0.00 N ATOM 262 CA CYS A 28 13.647 -38.838 7.709 1.00 0.00 C ATOM 263 C CYS A 28 12.747 -40.038 7.409 1.00 0.00 C ATOM 264 O CYS A 28 12.269 -40.711 8.323 1.00 0.00 O ATOM 265 CB CYS A 28 15.091 -39.301 7.907 1.00 0.00 C ATOM 266 SG CYS A 28 16.025 -39.177 6.341 1.00 0.00 S ATOM 0 H CYS A 28 13.862 -38.037 9.639 1.00 0.00 H new ATOM 0 HA CYS A 28 13.617 -38.147 6.866 1.00 0.00 H new ATOM 0 HB2 CYS A 28 15.572 -38.693 8.673 1.00 0.00 H new ATOM 0 HB3 CYS A 28 15.103 -40.331 8.264 1.00 0.00 H new ATOM 0 HG CYS A 28 16.570 -38.000 6.253 1.00 0.00 H new ATOM 271 N ARG A 29 12.505 -40.287 6.131 1.00 0.00 N ATOM 272 CA ARG A 29 11.638 -41.394 5.728 1.00 0.00 C ATOM 273 C ARG A 29 12.252 -42.740 6.118 1.00 0.00 C ATOM 274 O ARG A 29 11.550 -43.650 6.564 1.00 0.00 O ATOM 275 CB ARG A 29 11.415 -41.352 4.212 1.00 0.00 C ATOM 276 CG ARG A 29 10.627 -40.089 3.857 1.00 0.00 C ATOM 277 CD ARG A 29 10.350 -40.046 2.355 1.00 0.00 C ATOM 278 NE ARG A 29 9.660 -38.807 2.014 1.00 0.00 N ATOM 279 CZ ARG A 29 8.341 -38.703 2.119 1.00 0.00 C ATOM 280 NH1 ARG A 29 7.632 -39.732 2.506 1.00 0.00 N ATOM 281 NH2 ARG A 29 7.751 -37.574 1.840 1.00 0.00 N ATOM 0 H ARG A 29 12.891 -39.745 5.358 1.00 0.00 H new ATOM 0 HA ARG A 29 10.684 -41.287 6.244 1.00 0.00 H new ATOM 0 HB2 ARG A 29 12.372 -41.357 3.691 1.00 0.00 H new ATOM 0 HB3 ARG A 29 10.871 -42.239 3.887 1.00 0.00 H new ATOM 0 HG2 ARG A 29 9.687 -40.071 4.408 1.00 0.00 H new ATOM 0 HG3 ARG A 29 11.189 -39.204 4.156 1.00 0.00 H new ATOM 0 HD2 ARG A 29 11.286 -40.116 1.801 1.00 0.00 H new ATOM 0 HD3 ARG A 29 9.743 -40.903 2.063 1.00 0.00 H new ATOM 0 HE ARG A 29 10.201 -38.006 1.689 1.00 0.00 H new ATOM 0 HH11 ARG A 29 8.093 -40.615 2.727 1.00 0.00 H new ATOM 0 HH12 ARG A 29 6.618 -39.652 2.587 1.00 0.00 H new ATOM 0 HH21 ARG A 29 8.303 -36.770 1.541 1.00 0.00 H new ATOM 0 HH22 ARG A 29 6.737 -37.495 1.921 1.00 0.00 H new ATOM 295 N ALA A 30 13.563 -42.853 5.936 1.00 0.00 N ATOM 296 CA ALA A 30 14.285 -44.089 6.258 1.00 0.00 C ATOM 297 C ALA A 30 13.779 -44.709 7.559 1.00 0.00 C ATOM 298 O ALA A 30 13.078 -44.066 8.339 1.00 0.00 O ATOM 299 CB ALA A 30 15.788 -43.807 6.379 1.00 0.00 C ATOM 0 H ALA A 30 14.152 -42.106 5.567 1.00 0.00 H new ATOM 0 HA ALA A 30 14.107 -44.796 5.448 1.00 0.00 H new ATOM 0 HB1 ALA A 30 16.314 -44.731 6.618 1.00 0.00 H new ATOM 0 HB2 ALA A 30 16.161 -43.411 5.434 1.00 0.00 H new ATOM 0 HB3 ALA A 30 15.959 -43.077 7.171 1.00 0.00 H new ATOM 305 N PRO A 31 14.138 -45.945 7.794 1.00 0.00 N ATOM 306 CA PRO A 31 13.735 -46.700 9.022 1.00 0.00 C ATOM 307 C PRO A 31 14.495 -46.223 10.264 1.00 0.00 C ATOM 308 O PRO A 31 15.656 -45.826 10.171 1.00 0.00 O ATOM 309 CB PRO A 31 14.081 -48.150 8.668 1.00 0.00 C ATOM 310 CG PRO A 31 15.216 -48.047 7.704 1.00 0.00 C ATOM 311 CD PRO A 31 14.983 -46.761 6.906 1.00 0.00 C ATOM 0 HA PRO A 31 12.684 -46.562 9.277 1.00 0.00 H new ATOM 0 HB2 PRO A 31 14.365 -48.717 9.555 1.00 0.00 H new ATOM 0 HB3 PRO A 31 13.229 -48.662 8.222 1.00 0.00 H new ATOM 0 HG2 PRO A 31 16.171 -48.012 8.229 1.00 0.00 H new ATOM 0 HG3 PRO A 31 15.247 -48.914 7.044 1.00 0.00 H new ATOM 0 HD2 PRO A 31 15.922 -46.258 6.674 1.00 0.00 H new ATOM 0 HD3 PRO A 31 14.487 -46.964 5.957 1.00 0.00 H new ATOM 319 N ARG A 32 13.837 -46.254 11.426 1.00 0.00 N ATOM 320 CA ARG A 32 14.473 -45.806 12.661 1.00 0.00 C ATOM 321 C ARG A 32 15.346 -46.904 13.268 1.00 0.00 C ATOM 322 O ARG A 32 15.123 -48.093 13.042 1.00 0.00 O ATOM 323 CB ARG A 32 13.424 -45.383 13.690 1.00 0.00 C ATOM 324 CG ARG A 32 12.649 -44.166 13.187 1.00 0.00 C ATOM 325 CD ARG A 32 11.622 -43.773 14.252 1.00 0.00 C ATOM 326 NE ARG A 32 10.772 -42.681 13.792 1.00 0.00 N ATOM 327 CZ ARG A 32 9.850 -42.161 14.595 1.00 0.00 C ATOM 328 NH1 ARG A 32 9.753 -42.584 15.825 1.00 0.00 N ATOM 329 NH2 ARG A 32 9.051 -41.229 14.159 1.00 0.00 N ATOM 0 H ARG A 32 12.877 -46.581 11.534 1.00 0.00 H new ATOM 0 HA ARG A 32 15.101 -44.952 12.406 1.00 0.00 H new ATOM 0 HB2 ARG A 32 12.737 -46.208 13.879 1.00 0.00 H new ATOM 0 HB3 ARG A 32 13.908 -45.148 14.638 1.00 0.00 H new ATOM 0 HG2 ARG A 32 13.329 -43.337 12.992 1.00 0.00 H new ATOM 0 HG3 ARG A 32 12.150 -44.397 12.246 1.00 0.00 H new ATOM 0 HD2 ARG A 32 11.005 -44.636 14.501 1.00 0.00 H new ATOM 0 HD3 ARG A 32 12.138 -43.475 15.165 1.00 0.00 H new ATOM 0 HE ARG A 32 10.886 -42.314 12.847 1.00 0.00 H new ATOM 0 HH11 ARG A 32 10.383 -43.310 16.166 1.00 0.00 H new ATOM 0 HH12 ARG A 32 9.047 -42.189 16.446 1.00 0.00 H new ATOM 0 HH21 ARG A 32 9.132 -40.896 13.198 1.00 0.00 H new ATOM 0 HH22 ARG A 32 8.344 -40.832 14.778 1.00 0.00 H new ATOM 343 N LYS A 33 16.335 -46.476 14.046 1.00 0.00 N ATOM 344 CA LYS A 33 17.262 -47.391 14.707 1.00 0.00 C ATOM 345 C LYS A 33 16.618 -47.992 15.957 1.00 0.00 C ATOM 346 O LYS A 33 16.016 -47.276 16.756 1.00 0.00 O ATOM 347 CB LYS A 33 18.521 -46.626 15.122 1.00 0.00 C ATOM 348 CG LYS A 33 19.562 -47.588 15.685 1.00 0.00 C ATOM 349 CD LYS A 33 20.820 -46.794 16.014 1.00 0.00 C ATOM 350 CE LYS A 33 21.908 -47.716 16.556 1.00 0.00 C ATOM 351 NZ LYS A 33 23.144 -46.914 16.774 1.00 0.00 N ATOM 0 H LYS A 33 16.517 -45.491 14.236 1.00 0.00 H new ATOM 0 HA LYS A 33 17.517 -48.192 14.013 1.00 0.00 H new ATOM 0 HB2 LYS A 33 18.932 -46.096 14.263 1.00 0.00 H new ATOM 0 HB3 LYS A 33 18.268 -45.874 15.870 1.00 0.00 H new ATOM 0 HG2 LYS A 33 19.179 -48.081 16.579 1.00 0.00 H new ATOM 0 HG3 LYS A 33 19.786 -48.371 14.961 1.00 0.00 H new ATOM 0 HD2 LYS A 33 21.179 -46.284 15.120 1.00 0.00 H new ATOM 0 HD3 LYS A 33 20.589 -46.023 16.749 1.00 0.00 H new ATOM 0 HE2 LYS A 33 21.585 -48.175 17.490 1.00 0.00 H new ATOM 0 HE3 LYS A 33 22.102 -48.527 15.854 1.00 0.00 H new ATOM 0 HZ1 LYS A 33 23.896 -47.529 17.144 1.00 0.00 H new ATOM 0 HZ2 LYS A 33 23.450 -46.496 15.872 1.00 0.00 H new ATOM 0 HZ3 LYS A 33 22.949 -46.155 17.458 1.00 0.00 H new ATOM 365 N LYS A 34 16.749 -49.303 16.126 1.00 0.00 N ATOM 366 CA LYS A 34 16.174 -49.970 17.292 1.00 0.00 C ATOM 367 C LYS A 34 16.863 -49.510 18.583 1.00 0.00 C ATOM 368 O LYS A 34 16.202 -49.259 19.591 1.00 0.00 O ATOM 369 CB LYS A 34 16.304 -51.488 17.143 1.00 0.00 C ATOM 370 CG LYS A 34 15.395 -51.955 16.004 1.00 0.00 C ATOM 371 CD LYS A 34 15.524 -53.466 15.825 1.00 0.00 C ATOM 372 CE LYS A 34 14.632 -53.914 14.665 1.00 0.00 C ATOM 373 NZ LYS A 34 14.789 -55.380 14.450 1.00 0.00 N ATOM 0 H LYS A 34 17.242 -49.920 15.480 1.00 0.00 H new ATOM 0 HA LYS A 34 15.119 -49.702 17.353 1.00 0.00 H new ATOM 0 HB2 LYS A 34 17.339 -51.759 16.934 1.00 0.00 H new ATOM 0 HB3 LYS A 34 16.027 -51.983 18.074 1.00 0.00 H new ATOM 0 HG2 LYS A 34 14.360 -51.693 16.222 1.00 0.00 H new ATOM 0 HG3 LYS A 34 15.665 -51.446 15.079 1.00 0.00 H new ATOM 0 HD2 LYS A 34 16.562 -53.733 15.625 1.00 0.00 H new ATOM 0 HD3 LYS A 34 15.233 -53.979 16.742 1.00 0.00 H new ATOM 0 HE2 LYS A 34 13.590 -53.678 14.882 1.00 0.00 H new ATOM 0 HE3 LYS A 34 14.899 -53.373 13.758 1.00 0.00 H new ATOM 0 HZ1 LYS A 34 14.182 -55.682 13.661 1.00 0.00 H new ATOM 0 HZ2 LYS A 34 15.782 -55.593 14.224 1.00 0.00 H new ATOM 0 HZ3 LYS A 34 14.513 -55.889 15.314 1.00 0.00 H new ATOM 387 N GLY A 35 18.191 -49.403 18.546 1.00 0.00 N ATOM 388 CA GLY A 35 18.957 -48.976 19.720 1.00 0.00 C ATOM 389 C GLY A 35 19.042 -47.455 19.810 1.00 0.00 C ATOM 390 O GLY A 35 18.578 -46.746 18.917 1.00 0.00 O ATOM 0 H GLY A 35 18.757 -49.604 17.722 1.00 0.00 H new ATOM 0 HA2 GLY A 35 18.490 -49.369 20.623 1.00 0.00 H new ATOM 0 HA3 GLY A 35 19.962 -49.395 19.672 1.00 0.00 H new ATOM 394 N CYS A 36 19.647 -46.957 20.893 1.00 0.00 N ATOM 395 CA CYS A 36 19.788 -45.512 21.068 1.00 0.00 C ATOM 396 C CYS A 36 20.849 -44.974 20.100 1.00 0.00 C ATOM 397 O CYS A 36 22.007 -45.379 20.154 1.00 0.00 O ATOM 398 CB CYS A 36 20.151 -45.141 22.526 1.00 0.00 C ATOM 399 SG CYS A 36 21.295 -46.343 23.278 1.00 0.00 S ATOM 0 H CYS A 36 20.039 -47.521 21.647 1.00 0.00 H new ATOM 0 HA CYS A 36 18.826 -45.051 20.846 1.00 0.00 H new ATOM 0 HB2 CYS A 36 20.604 -44.150 22.545 1.00 0.00 H new ATOM 0 HB3 CYS A 36 19.240 -45.086 23.123 1.00 0.00 H new ATOM 0 HG CYS A 36 21.366 -46.132 24.559 1.00 0.00 H new ATOM 404 N TRP A 37 20.451 -44.079 19.198 1.00 0.00 N ATOM 405 CA TRP A 37 21.385 -43.529 18.223 1.00 0.00 C ATOM 406 C TRP A 37 22.722 -43.160 18.879 1.00 0.00 C ATOM 407 O TRP A 37 23.775 -43.673 18.497 1.00 0.00 O ATOM 408 CB TRP A 37 20.782 -42.272 17.568 1.00 0.00 C ATOM 409 CG TRP A 37 19.604 -42.620 16.703 1.00 0.00 C ATOM 410 CD1 TRP A 37 19.577 -43.587 15.753 1.00 0.00 C ATOM 411 CD2 TRP A 37 18.281 -41.996 16.678 1.00 0.00 C ATOM 412 NE1 TRP A 37 18.333 -43.588 15.156 1.00 0.00 N ATOM 413 CE2 TRP A 37 17.502 -42.630 15.687 1.00 0.00 C ATOM 414 CE3 TRP A 37 17.688 -40.949 17.408 1.00 0.00 C ATOM 415 CZ2 TRP A 37 16.188 -42.247 15.428 1.00 0.00 C ATOM 416 CZ3 TRP A 37 16.364 -40.556 17.151 1.00 0.00 C ATOM 417 CH2 TRP A 37 15.617 -41.205 16.161 1.00 0.00 C ATOM 0 H TRP A 37 19.498 -43.723 19.123 1.00 0.00 H new ATOM 0 HA TRP A 37 21.566 -44.294 17.468 1.00 0.00 H new ATOM 0 HB2 TRP A 37 20.473 -41.569 18.341 1.00 0.00 H new ATOM 0 HB3 TRP A 37 21.542 -41.772 16.968 1.00 0.00 H new ATOM 0 HD1 TRP A 37 20.394 -44.248 15.505 1.00 0.00 H new ATOM 0 HE1 TRP A 37 18.061 -44.226 14.408 1.00 0.00 H new ATOM 0 HE3 TRP A 37 18.257 -40.442 18.174 1.00 0.00 H new ATOM 0 HZ2 TRP A 37 15.615 -42.753 14.665 1.00 0.00 H new ATOM 0 HZ3 TRP A 37 15.921 -39.751 17.719 1.00 0.00 H new ATOM 0 HH2 TRP A 37 14.600 -40.900 15.964 1.00 0.00 H new ATOM 428 N LYS A 38 22.674 -42.246 19.844 1.00 0.00 N ATOM 429 CA LYS A 38 23.881 -41.782 20.528 1.00 0.00 C ATOM 430 C LYS A 38 24.530 -42.839 21.421 1.00 0.00 C ATOM 431 O LYS A 38 25.755 -42.905 21.521 1.00 0.00 O ATOM 432 CB LYS A 38 23.529 -40.585 21.405 1.00 0.00 C ATOM 433 CG LYS A 38 23.149 -39.402 20.520 1.00 0.00 C ATOM 434 CD LYS A 38 22.779 -38.199 21.392 1.00 0.00 C ATOM 435 CE LYS A 38 22.382 -37.026 20.497 1.00 0.00 C ATOM 436 NZ LYS A 38 21.923 -35.888 21.342 1.00 0.00 N ATOM 0 H LYS A 38 21.812 -41.810 20.172 1.00 0.00 H new ATOM 0 HA LYS A 38 24.596 -41.529 19.745 1.00 0.00 H new ATOM 0 HB2 LYS A 38 22.702 -40.837 22.069 1.00 0.00 H new ATOM 0 HB3 LYS A 38 24.377 -40.322 22.038 1.00 0.00 H new ATOM 0 HG2 LYS A 38 23.981 -39.145 19.864 1.00 0.00 H new ATOM 0 HG3 LYS A 38 22.309 -39.670 19.879 1.00 0.00 H new ATOM 0 HD2 LYS A 38 21.955 -38.458 22.057 1.00 0.00 H new ATOM 0 HD3 LYS A 38 23.623 -37.920 22.023 1.00 0.00 H new ATOM 0 HE2 LYS A 38 23.230 -36.719 19.885 1.00 0.00 H new ATOM 0 HE3 LYS A 38 21.588 -37.329 19.814 1.00 0.00 H new ATOM 0 HZ1 LYS A 38 21.653 -35.090 20.732 1.00 0.00 H new ATOM 0 HZ2 LYS A 38 21.102 -36.185 21.908 1.00 0.00 H new ATOM 0 HZ3 LYS A 38 22.693 -35.594 21.976 1.00 0.00 H new ATOM 450 N CYS A 39 23.706 -43.590 22.143 1.00 0.00 N ATOM 451 CA CYS A 39 24.228 -44.563 23.122 1.00 0.00 C ATOM 452 C CYS A 39 24.222 -46.040 22.661 1.00 0.00 C ATOM 453 O CYS A 39 24.990 -46.843 23.188 1.00 0.00 O ATOM 454 CB CYS A 39 23.452 -44.420 24.447 1.00 0.00 C ATOM 455 SG CYS A 39 22.093 -43.222 24.262 1.00 0.00 S ATOM 0 H CYS A 39 22.689 -43.553 22.078 1.00 0.00 H new ATOM 0 HA CYS A 39 25.282 -44.315 23.247 1.00 0.00 H new ATOM 0 HB2 CYS A 39 23.053 -45.389 24.748 1.00 0.00 H new ATOM 0 HB3 CYS A 39 24.127 -44.094 25.238 1.00 0.00 H new ATOM 0 HG CYS A 39 22.130 -42.369 25.243 1.00 0.00 H new ATOM 460 N GLY A 40 23.382 -46.404 21.700 1.00 0.00 N ATOM 461 CA GLY A 40 23.336 -47.796 21.220 1.00 0.00 C ATOM 462 C GLY A 40 22.303 -48.650 21.974 1.00 0.00 C ATOM 463 O GLY A 40 21.446 -49.280 21.357 1.00 0.00 O ATOM 0 H GLY A 40 22.729 -45.772 21.238 1.00 0.00 H new ATOM 0 HA2 GLY A 40 23.099 -47.801 20.156 1.00 0.00 H new ATOM 0 HA3 GLY A 40 24.323 -48.246 21.329 1.00 0.00 H new ATOM 467 N LYS A 41 22.384 -48.664 23.304 1.00 0.00 N ATOM 468 CA LYS A 41 21.442 -49.447 24.125 1.00 0.00 C ATOM 469 C LYS A 41 19.994 -49.294 23.628 1.00 0.00 C ATOM 470 O LYS A 41 19.685 -48.378 22.870 1.00 0.00 O ATOM 471 CB LYS A 41 21.538 -49.022 25.598 1.00 0.00 C ATOM 472 CG LYS A 41 22.858 -49.518 26.192 1.00 0.00 C ATOM 473 CD LYS A 41 22.943 -49.113 27.664 1.00 0.00 C ATOM 474 CE LYS A 41 24.221 -49.684 28.281 1.00 0.00 C ATOM 475 NZ LYS A 41 24.286 -49.313 29.722 1.00 0.00 N ATOM 0 H LYS A 41 23.084 -48.149 23.839 1.00 0.00 H new ATOM 0 HA LYS A 41 21.720 -50.497 24.033 1.00 0.00 H new ATOM 0 HB2 LYS A 41 21.477 -47.937 25.678 1.00 0.00 H new ATOM 0 HB3 LYS A 41 20.698 -49.431 26.160 1.00 0.00 H new ATOM 0 HG2 LYS A 41 22.926 -50.602 26.098 1.00 0.00 H new ATOM 0 HG3 LYS A 41 23.698 -49.097 25.640 1.00 0.00 H new ATOM 0 HD2 LYS A 41 22.938 -48.027 27.753 1.00 0.00 H new ATOM 0 HD3 LYS A 41 22.071 -49.481 28.204 1.00 0.00 H new ATOM 0 HE2 LYS A 41 24.237 -50.768 28.173 1.00 0.00 H new ATOM 0 HE3 LYS A 41 25.095 -49.299 27.756 1.00 0.00 H new ATOM 0 HZ1 LYS A 41 25.155 -49.701 30.142 1.00 0.00 H new ATOM 0 HZ2 LYS A 41 24.290 -48.277 29.814 1.00 0.00 H new ATOM 0 HZ3 LYS A 41 23.459 -49.701 30.218 1.00 0.00 H new ATOM 489 N GLU A 42 19.119 -50.225 24.041 1.00 0.00 N ATOM 490 CA GLU A 42 17.707 -50.226 23.614 1.00 0.00 C ATOM 491 C GLU A 42 16.742 -49.929 24.768 1.00 0.00 C ATOM 492 O GLU A 42 17.127 -49.938 25.936 1.00 0.00 O ATOM 493 CB GLU A 42 17.351 -51.616 23.075 1.00 0.00 C ATOM 494 CG GLU A 42 18.093 -51.895 21.772 1.00 0.00 C ATOM 495 CD GLU A 42 17.905 -53.355 21.384 1.00 0.00 C ATOM 496 OE1 GLU A 42 17.286 -54.076 22.150 1.00 0.00 O ATOM 497 OE2 GLU A 42 18.388 -53.734 20.330 1.00 0.00 O ATOM 0 H GLU A 42 19.363 -50.989 24.671 1.00 0.00 H new ATOM 0 HA GLU A 42 17.602 -49.447 22.859 1.00 0.00 H new ATOM 0 HB2 GLU A 42 17.607 -52.375 23.815 1.00 0.00 H new ATOM 0 HB3 GLU A 42 16.276 -51.683 22.909 1.00 0.00 H new ATOM 0 HG2 GLU A 42 17.717 -51.246 20.981 1.00 0.00 H new ATOM 0 HG3 GLU A 42 19.154 -51.673 21.890 1.00 0.00 H new ATOM 504 N GLY A 43 15.468 -49.719 24.415 1.00 0.00 N ATOM 505 CA GLY A 43 14.415 -49.479 25.408 1.00 0.00 C ATOM 506 C GLY A 43 14.310 -48.020 25.857 1.00 0.00 C ATOM 507 O GLY A 43 13.827 -47.753 26.958 1.00 0.00 O ATOM 0 H GLY A 43 15.142 -49.711 23.449 1.00 0.00 H new ATOM 0 HA2 GLY A 43 13.457 -49.791 24.991 1.00 0.00 H new ATOM 0 HA3 GLY A 43 14.602 -50.105 26.280 1.00 0.00 H new ATOM 511 N HIS A 44 14.750 -47.077 25.031 1.00 0.00 N ATOM 512 CA HIS A 44 14.669 -45.668 25.426 1.00 0.00 C ATOM 513 C HIS A 44 15.094 -44.733 24.283 1.00 0.00 C ATOM 514 O HIS A 44 15.298 -45.171 23.151 1.00 0.00 O ATOM 515 CB HIS A 44 15.582 -45.449 26.634 1.00 0.00 C ATOM 516 CG HIS A 44 16.995 -45.585 26.170 1.00 0.00 C ATOM 517 ND1 HIS A 44 17.544 -46.811 25.840 1.00 0.00 N ATOM 518 CD2 HIS A 44 17.960 -44.656 25.907 1.00 0.00 C ATOM 519 CE1 HIS A 44 18.788 -46.583 25.393 1.00 0.00 C ATOM 520 NE2 HIS A 44 19.084 -45.282 25.410 1.00 0.00 N ATOM 0 H HIS A 44 15.155 -47.249 24.111 1.00 0.00 H new ATOM 0 HA HIS A 44 13.634 -45.434 25.675 1.00 0.00 H new ATOM 0 HB2 HIS A 44 15.415 -44.462 27.065 1.00 0.00 H new ATOM 0 HB3 HIS A 44 15.364 -46.178 27.414 1.00 0.00 H new ATOM 0 HD1 HIS A 44 17.088 -47.720 25.921 1.00 0.00 H new ATOM 0 HD2 HIS A 44 17.859 -43.592 26.064 1.00 0.00 H new ATOM 0 HE1 HIS A 44 19.465 -47.356 25.061 1.00 0.00 H new ATOM 528 N GLN A 45 15.242 -43.442 24.606 1.00 0.00 N ATOM 529 CA GLN A 45 15.661 -42.433 23.632 1.00 0.00 C ATOM 530 C GLN A 45 17.195 -42.379 23.605 1.00 0.00 C ATOM 531 O GLN A 45 17.852 -43.354 23.954 1.00 0.00 O ATOM 532 CB GLN A 45 15.085 -41.063 24.028 1.00 0.00 C ATOM 533 CG GLN A 45 13.617 -41.217 24.450 1.00 0.00 C ATOM 534 CD GLN A 45 12.858 -42.017 23.396 1.00 0.00 C ATOM 535 OE1 GLN A 45 12.509 -43.251 23.648 1.00 0.00 O flip ATOM 536 NE2 GLN A 45 12.587 -41.509 22.307 1.00 0.00 N flip ATOM 0 H GLN A 45 15.076 -43.072 25.542 1.00 0.00 H new ATOM 0 HA GLN A 45 15.290 -42.692 22.640 1.00 0.00 H new ATOM 0 HB2 GLN A 45 15.665 -40.637 24.847 1.00 0.00 H new ATOM 0 HB3 GLN A 45 15.161 -40.370 23.190 1.00 0.00 H new ATOM 0 HG2 GLN A 45 13.557 -41.721 25.415 1.00 0.00 H new ATOM 0 HG3 GLN A 45 13.160 -40.235 24.574 1.00 0.00 H new ATOM 0 HE21 GLN A 45 12.860 -40.546 22.112 1.00 0.00 H new ATOM 0 HE22 GLN A 45 12.090 -42.052 21.601 1.00 0.00 H new ATOM 545 N MET A 46 17.772 -41.260 23.179 1.00 0.00 N ATOM 546 CA MET A 46 19.218 -41.138 23.129 1.00 0.00 C ATOM 547 C MET A 46 19.776 -40.644 24.475 1.00 0.00 C ATOM 548 O MET A 46 20.716 -41.216 25.021 1.00 0.00 O ATOM 549 CB MET A 46 19.606 -40.125 22.047 1.00 0.00 C ATOM 550 CG MET A 46 18.768 -40.322 20.778 1.00 0.00 C ATOM 551 SD MET A 46 17.864 -38.792 20.413 1.00 0.00 S ATOM 552 CE MET A 46 18.839 -38.173 19.012 1.00 0.00 C ATOM 0 H MET A 46 17.263 -40.433 22.867 1.00 0.00 H new ATOM 0 HA MET A 46 19.634 -42.121 22.907 1.00 0.00 H new ATOM 0 HB2 MET A 46 19.465 -39.113 22.426 1.00 0.00 H new ATOM 0 HB3 MET A 46 20.664 -40.232 21.808 1.00 0.00 H new ATOM 0 HG2 MET A 46 19.413 -40.586 19.940 1.00 0.00 H new ATOM 0 HG3 MET A 46 18.069 -41.147 20.914 1.00 0.00 H new ATOM 0 HE1 MET A 46 19.310 -37.229 19.285 1.00 0.00 H new ATOM 0 HE2 MET A 46 19.609 -38.901 18.755 1.00 0.00 H new ATOM 0 HE3 MET A 46 18.185 -38.018 18.154 1.00 0.00 H new ATOM 562 N LYS A 47 19.206 -39.543 24.973 1.00 0.00 N ATOM 563 CA LYS A 47 19.662 -38.920 26.227 1.00 0.00 C ATOM 564 C LYS A 47 19.374 -39.753 27.476 1.00 0.00 C ATOM 565 O LYS A 47 20.207 -39.844 28.377 1.00 0.00 O ATOM 566 CB LYS A 47 18.987 -37.564 26.385 1.00 0.00 C ATOM 567 CG LYS A 47 19.521 -36.608 25.319 1.00 0.00 C ATOM 568 CD LYS A 47 18.867 -35.239 25.479 1.00 0.00 C ATOM 569 CE LYS A 47 19.416 -34.300 24.408 1.00 0.00 C ATOM 570 NZ LYS A 47 18.782 -32.960 24.549 1.00 0.00 N ATOM 0 H LYS A 47 18.425 -39.061 24.528 1.00 0.00 H new ATOM 0 HA LYS A 47 20.745 -38.831 26.147 1.00 0.00 H new ATOM 0 HB2 LYS A 47 17.906 -37.669 26.288 1.00 0.00 H new ATOM 0 HB3 LYS A 47 19.180 -37.162 27.380 1.00 0.00 H new ATOM 0 HG2 LYS A 47 20.603 -36.517 25.408 1.00 0.00 H new ATOM 0 HG3 LYS A 47 19.316 -37.005 24.325 1.00 0.00 H new ATOM 0 HD2 LYS A 47 17.784 -35.325 25.386 1.00 0.00 H new ATOM 0 HD3 LYS A 47 19.070 -34.838 26.472 1.00 0.00 H new ATOM 0 HE2 LYS A 47 20.498 -34.214 24.505 1.00 0.00 H new ATOM 0 HE3 LYS A 47 19.216 -34.706 23.416 1.00 0.00 H new ATOM 0 HZ1 LYS A 47 19.156 -32.320 23.819 1.00 0.00 H new ATOM 0 HZ2 LYS A 47 17.752 -33.050 24.436 1.00 0.00 H new ATOM 0 HZ3 LYS A 47 18.994 -32.573 25.491 1.00 0.00 H new ATOM 584 N ASP A 48 18.181 -40.321 27.539 1.00 0.00 N ATOM 585 CA ASP A 48 17.762 -41.108 28.702 1.00 0.00 C ATOM 586 C ASP A 48 18.797 -42.163 29.097 1.00 0.00 C ATOM 587 O ASP A 48 18.844 -42.589 30.251 1.00 0.00 O ATOM 588 CB ASP A 48 16.437 -41.799 28.394 1.00 0.00 C ATOM 589 CG ASP A 48 16.007 -42.654 29.579 1.00 0.00 C ATOM 590 OD1 ASP A 48 15.809 -42.096 30.645 1.00 0.00 O ATOM 591 OD2 ASP A 48 15.884 -43.856 29.404 1.00 0.00 O ATOM 0 H ASP A 48 17.480 -40.255 26.801 1.00 0.00 H new ATOM 0 HA ASP A 48 17.655 -40.420 29.540 1.00 0.00 H new ATOM 0 HB2 ASP A 48 15.671 -41.055 28.175 1.00 0.00 H new ATOM 0 HB3 ASP A 48 16.540 -42.421 27.505 1.00 0.00 H new ATOM 596 N CYS A 49 19.592 -42.612 28.138 1.00 0.00 N ATOM 597 CA CYS A 49 20.583 -43.654 28.409 1.00 0.00 C ATOM 598 C CYS A 49 21.985 -43.091 28.596 1.00 0.00 C ATOM 599 O CYS A 49 22.322 -42.022 28.086 1.00 0.00 O ATOM 600 CB CYS A 49 20.536 -44.667 27.272 1.00 0.00 C ATOM 601 SG CYS A 49 22.065 -45.627 27.108 1.00 0.00 S ATOM 0 H CYS A 49 19.575 -42.279 27.174 1.00 0.00 H new ATOM 0 HA CYS A 49 20.335 -44.140 29.352 1.00 0.00 H new ATOM 0 HB2 CYS A 49 19.702 -45.349 27.436 1.00 0.00 H new ATOM 0 HB3 CYS A 49 20.341 -44.144 26.336 1.00 0.00 H new ATOM 0 HG CYS A 49 22.355 -46.180 28.248 1.00 0.00 H new ATOM 606 N THR A 50 22.788 -43.831 29.356 1.00 0.00 N ATOM 607 CA THR A 50 24.164 -43.435 29.655 1.00 0.00 C ATOM 608 C THR A 50 24.962 -43.224 28.373 1.00 0.00 C ATOM 609 O THR A 50 25.861 -44.005 28.061 1.00 0.00 O ATOM 610 CB THR A 50 24.841 -44.527 30.494 1.00 0.00 C ATOM 611 OG1 THR A 50 24.612 -45.801 29.897 1.00 0.00 O ATOM 612 CG2 THR A 50 24.275 -44.522 31.918 1.00 0.00 C ATOM 0 H THR A 50 22.508 -44.715 29.780 1.00 0.00 H new ATOM 0 HA THR A 50 24.137 -42.497 30.209 1.00 0.00 H new ATOM 0 HB THR A 50 25.912 -44.330 30.534 1.00 0.00 H new ATOM 0 HG1 THR A 50 25.005 -45.817 28.999 1.00 0.00 H new ATOM 0 HG21 THR A 50 24.762 -45.300 32.506 1.00 0.00 H new ATOM 0 HG22 THR A 50 24.458 -43.551 32.379 1.00 0.00 H new ATOM 0 HG23 THR A 50 23.202 -44.711 31.884 1.00 0.00 H new