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 -169:sc= -13.5! USER MOD Set 1.2: A 39 CYS SG : rot -142:sc= -5.66! USER MOD Set 1.3: A 44 HIS : no HE2:sc= -23.2! C(o=-45!,f=-47!) USER MOD Set 1.4: A 49 CYS SG : rot -56:sc= -3.09! USER MOD Set 2.1: A 15 CYS SG : rot -48:sc= -11.8! USER MOD Set 2.2: A 18 CYS SG : rot -67:sc= -11.3! USER MOD Set 2.3: A 23 HIS :FLIP no HD1:sc= -19! C(o=-51!,f=-43!) USER MOD Set 2.4: A 28 CYS SG : rot 93:sc= -1.16 USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 17 ASN : amide:sc= -13.3! C(o=-13!,f=-19!) USER MOD Single : A 20 LYS NZ :NH3+ -158:sc= -0.159 (180deg=-0.801) USER MOD Single : A 24 THR OG1 : rot 180:sc= 0 USER MOD Single : A 27 ASN : amide:sc= -0.164 K(o=-0.16,f=-1.9!) 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 41 LYS NZ :NH3+ -178:sc= 0 (180deg=-0.00373) USER MOD Single : A 45 GLN : amide:sc= -0.243 X(o=-0.24,f=-0.37) USER MOD Single : A 46 MET CE :methyl -127:sc= -3.18 (180deg=-5.45!) USER MOD Single : A 47 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 50 THR OG1 : rot 180:sc= 0.00476 USER MOD ----------------------------------------------------------------- ATOM 39 N VAL A 13 21.330 -30.122 9.652 1.00 0.00 N ATOM 40 CA VAL A 13 21.710 -31.136 10.635 1.00 0.00 C ATOM 41 C VAL A 13 21.565 -32.541 10.052 1.00 0.00 C ATOM 42 O VAL A 13 20.569 -32.843 9.398 1.00 0.00 O ATOM 43 CB VAL A 13 20.821 -31.021 11.880 1.00 0.00 C ATOM 44 CG1 VAL A 13 19.343 -31.007 11.466 1.00 0.00 C ATOM 45 CG2 VAL A 13 21.075 -32.218 12.805 1.00 0.00 C ATOM 0 HA VAL A 13 22.752 -30.967 10.905 1.00 0.00 H new ATOM 0 HB VAL A 13 21.059 -30.095 12.403 1.00 0.00 H new ATOM 0 HG11 VAL A 13 18.717 -30.925 12.355 1.00 0.00 H new ATOM 0 HG12 VAL A 13 19.157 -30.156 10.811 1.00 0.00 H new ATOM 0 HG13 VAL A 13 19.104 -31.930 10.938 1.00 0.00 H new ATOM 0 HG21 VAL A 13 20.443 -32.135 13.689 1.00 0.00 H new ATOM 0 HG22 VAL A 13 20.841 -33.142 12.277 1.00 0.00 H new ATOM 0 HG23 VAL A 13 22.122 -32.228 13.107 1.00 0.00 H new ATOM 55 N LYS A 14 22.551 -33.401 10.309 1.00 0.00 N ATOM 56 CA LYS A 14 22.505 -34.774 9.812 1.00 0.00 C ATOM 57 C LYS A 14 21.472 -35.575 10.602 1.00 0.00 C ATOM 58 O LYS A 14 21.256 -35.313 11.786 1.00 0.00 O ATOM 59 CB LYS A 14 23.883 -35.426 9.957 1.00 0.00 C ATOM 60 CG LYS A 14 24.869 -34.746 9.006 1.00 0.00 C ATOM 61 CD LYS A 14 26.253 -35.378 9.159 1.00 0.00 C ATOM 62 CE LYS A 14 27.229 -34.703 8.192 1.00 0.00 C ATOM 63 NZ LYS A 14 28.579 -35.313 8.344 1.00 0.00 N ATOM 0 H LYS A 14 23.383 -33.173 10.853 1.00 0.00 H new ATOM 0 HA LYS A 14 22.223 -34.763 8.759 1.00 0.00 H new ATOM 0 HB2 LYS A 14 24.233 -35.338 10.986 1.00 0.00 H new ATOM 0 HB3 LYS A 14 23.819 -36.491 9.732 1.00 0.00 H new ATOM 0 HG2 LYS A 14 24.525 -34.847 7.977 1.00 0.00 H new ATOM 0 HG3 LYS A 14 24.920 -33.679 9.222 1.00 0.00 H new ATOM 0 HD2 LYS A 14 26.605 -35.267 10.185 1.00 0.00 H new ATOM 0 HD3 LYS A 14 26.201 -36.447 8.954 1.00 0.00 H new ATOM 0 HE2 LYS A 14 26.879 -34.818 7.166 1.00 0.00 H new ATOM 0 HE3 LYS A 14 27.277 -33.633 8.394 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 29.243 -34.855 7.687 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 28.912 -35.181 9.321 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 28.527 -36.329 8.130 1.00 0.00 H new ATOM 77 N CYS A 15 20.826 -36.547 9.951 1.00 0.00 N ATOM 78 CA CYS A 15 19.818 -37.352 10.640 1.00 0.00 C ATOM 79 C CYS A 15 20.456 -38.610 11.241 1.00 0.00 C ATOM 80 O CYS A 15 21.263 -39.274 10.595 1.00 0.00 O ATOM 81 CB CYS A 15 18.646 -37.740 9.701 1.00 0.00 C ATOM 82 SG CYS A 15 19.131 -37.757 7.939 1.00 0.00 S ATOM 0 H CYS A 15 20.978 -36.790 8.972 1.00 0.00 H new ATOM 0 HA CYS A 15 19.407 -36.741 11.444 1.00 0.00 H new ATOM 0 HB2 CYS A 15 18.273 -38.725 9.980 1.00 0.00 H new ATOM 0 HB3 CYS A 15 17.825 -37.037 9.841 1.00 0.00 H new ATOM 0 HG CYS A 15 19.781 -36.667 7.657 1.00 0.00 H new ATOM 87 N PHE A 16 20.097 -38.927 12.487 1.00 0.00 N ATOM 88 CA PHE A 16 20.650 -40.103 13.165 1.00 0.00 C ATOM 89 C PHE A 16 20.254 -41.388 12.438 1.00 0.00 C ATOM 90 O PHE A 16 21.079 -42.265 12.185 1.00 0.00 O ATOM 91 CB PHE A 16 20.114 -40.192 14.596 1.00 0.00 C ATOM 92 CG PHE A 16 20.724 -39.121 15.467 1.00 0.00 C ATOM 93 CD1 PHE A 16 22.103 -39.125 15.702 1.00 0.00 C ATOM 94 CD2 PHE A 16 19.911 -38.140 16.062 1.00 0.00 C ATOM 95 CE1 PHE A 16 22.672 -38.150 16.524 1.00 0.00 C ATOM 96 CE2 PHE A 16 20.482 -37.172 16.887 1.00 0.00 C ATOM 97 CZ PHE A 16 21.864 -37.177 17.118 1.00 0.00 C ATOM 0 H PHE A 16 19.431 -38.391 13.044 1.00 0.00 H new ATOM 0 HA PHE A 16 21.735 -39.997 13.169 1.00 0.00 H new ATOM 0 HB2 PHE A 16 19.029 -40.087 14.589 1.00 0.00 H new ATOM 0 HB3 PHE A 16 20.337 -41.175 15.012 1.00 0.00 H new ATOM 0 HD1 PHE A 16 22.727 -39.881 15.248 1.00 0.00 H new ATOM 0 HD2 PHE A 16 18.846 -38.136 15.880 1.00 0.00 H new ATOM 0 HE1 PHE A 16 23.737 -38.148 16.701 1.00 0.00 H new ATOM 0 HE2 PHE A 16 19.860 -36.419 17.348 1.00 0.00 H new ATOM 0 HZ PHE A 16 22.306 -36.427 17.757 1.00 0.00 H new ATOM 107 N ASN A 17 18.972 -41.471 12.120 1.00 0.00 N ATOM 108 CA ASN A 17 18.401 -42.627 11.429 1.00 0.00 C ATOM 109 C ASN A 17 18.987 -42.806 10.042 1.00 0.00 C ATOM 110 O ASN A 17 19.052 -43.919 9.518 1.00 0.00 O ATOM 111 CB ASN A 17 16.895 -42.399 11.219 1.00 0.00 C ATOM 112 CG ASN A 17 16.101 -42.647 12.476 1.00 0.00 C ATOM 113 OD1 ASN A 17 16.560 -43.352 13.366 1.00 0.00 O ATOM 114 ND2 ASN A 17 14.914 -42.100 12.586 1.00 0.00 N ATOM 0 H ASN A 17 18.293 -40.740 12.332 1.00 0.00 H new ATOM 0 HA ASN A 17 18.617 -43.500 12.045 1.00 0.00 H new ATOM 0 HB2 ASN A 17 16.728 -41.376 10.881 1.00 0.00 H new ATOM 0 HB3 ASN A 17 16.536 -43.058 10.429 1.00 0.00 H new ATOM 0 HD21 ASN A 17 14.355 -42.259 13.424 1.00 0.00 H new ATOM 0 HD22 ASN A 17 14.550 -41.516 11.833 1.00 0.00 H new ATOM 121 N CYS A 18 19.266 -41.684 9.404 1.00 0.00 N ATOM 122 CA CYS A 18 19.680 -41.695 8.012 1.00 0.00 C ATOM 123 C CYS A 18 21.059 -41.061 7.759 1.00 0.00 C ATOM 124 O CYS A 18 21.865 -41.615 7.012 1.00 0.00 O ATOM 125 CB CYS A 18 18.573 -40.935 7.271 1.00 0.00 C ATOM 126 SG CYS A 18 17.237 -40.568 8.470 1.00 0.00 S ATOM 0 H CYS A 18 19.214 -40.756 9.825 1.00 0.00 H new ATOM 0 HA CYS A 18 19.804 -42.720 7.664 1.00 0.00 H new ATOM 0 HB2 CYS A 18 18.965 -40.012 6.843 1.00 0.00 H new ATOM 0 HB3 CYS A 18 18.189 -41.532 6.444 1.00 0.00 H new ATOM 0 HG CYS A 18 16.670 -41.677 8.840 1.00 0.00 H new ATOM 131 N GLY A 19 21.326 -39.907 8.363 1.00 0.00 N ATOM 132 CA GLY A 19 22.610 -39.225 8.168 1.00 0.00 C ATOM 133 C GLY A 19 22.447 -38.002 7.264 1.00 0.00 C ATOM 134 O GLY A 19 23.202 -37.035 7.374 1.00 0.00 O ATOM 0 H GLY A 19 20.679 -39.424 8.987 1.00 0.00 H new ATOM 0 HA2 GLY A 19 23.013 -38.918 9.133 1.00 0.00 H new ATOM 0 HA3 GLY A 19 23.329 -39.915 7.727 1.00 0.00 H new ATOM 138 N LYS A 20 21.447 -38.040 6.385 1.00 0.00 N ATOM 139 CA LYS A 20 21.186 -36.924 5.491 1.00 0.00 C ATOM 140 C LYS A 20 20.811 -35.696 6.315 1.00 0.00 C ATOM 141 O LYS A 20 20.372 -35.822 7.454 1.00 0.00 O ATOM 142 CB LYS A 20 20.061 -37.292 4.520 1.00 0.00 C ATOM 143 CG LYS A 20 19.840 -36.152 3.530 1.00 0.00 C ATOM 144 CD LYS A 20 18.828 -36.585 2.467 1.00 0.00 C ATOM 145 CE LYS A 20 18.627 -35.446 1.466 1.00 0.00 C ATOM 146 NZ LYS A 20 18.208 -34.217 2.197 1.00 0.00 N ATOM 0 H LYS A 20 20.810 -38.829 6.276 1.00 0.00 H new ATOM 0 HA LYS A 20 22.080 -36.697 4.910 1.00 0.00 H new ATOM 0 HB2 LYS A 20 20.315 -38.207 3.985 1.00 0.00 H new ATOM 0 HB3 LYS A 20 19.142 -37.490 5.072 1.00 0.00 H new ATOM 0 HG2 LYS A 20 19.477 -35.267 4.053 1.00 0.00 H new ATOM 0 HG3 LYS A 20 20.784 -35.878 3.058 1.00 0.00 H new ATOM 0 HD2 LYS A 20 19.183 -37.478 1.953 1.00 0.00 H new ATOM 0 HD3 LYS A 20 17.879 -36.844 2.936 1.00 0.00 H new ATOM 0 HE2 LYS A 20 19.551 -35.260 0.918 1.00 0.00 H new ATOM 0 HE3 LYS A 20 17.871 -35.722 0.731 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 17.721 -33.573 1.542 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 17.563 -34.476 2.971 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 19.047 -33.743 2.589 1.00 0.00 H new ATOM 160 N GLU A 21 21.025 -34.508 5.770 1.00 0.00 N ATOM 161 CA GLU A 21 20.727 -33.286 6.527 1.00 0.00 C ATOM 162 C GLU A 21 19.442 -32.604 6.059 1.00 0.00 C ATOM 163 O GLU A 21 18.789 -33.043 5.113 1.00 0.00 O ATOM 164 CB GLU A 21 21.893 -32.288 6.453 1.00 0.00 C ATOM 165 CG GLU A 21 23.163 -32.992 5.962 1.00 0.00 C ATOM 166 CD GLU A 21 24.390 -32.151 6.306 1.00 0.00 C ATOM 167 OE1 GLU A 21 24.544 -31.093 5.718 1.00 0.00 O ATOM 168 OE2 GLU A 21 25.156 -32.578 7.153 1.00 0.00 O ATOM 0 H GLU A 21 21.394 -34.357 4.831 1.00 0.00 H new ATOM 0 HA GLU A 21 20.583 -33.599 7.561 1.00 0.00 H new ATOM 0 HB2 GLU A 21 21.639 -31.470 5.779 1.00 0.00 H new ATOM 0 HB3 GLU A 21 22.068 -31.849 7.435 1.00 0.00 H new ATOM 0 HG2 GLU A 21 23.245 -33.976 6.423 1.00 0.00 H new ATOM 0 HG3 GLU A 21 23.109 -33.148 4.885 1.00 0.00 H new ATOM 175 N GLY A 22 19.099 -31.514 6.748 1.00 0.00 N ATOM 176 CA GLY A 22 17.900 -30.739 6.438 1.00 0.00 C ATOM 177 C GLY A 22 16.718 -31.132 7.330 1.00 0.00 C ATOM 178 O GLY A 22 15.620 -30.594 7.184 1.00 0.00 O ATOM 0 H GLY A 22 19.641 -31.147 7.530 1.00 0.00 H new ATOM 0 HA2 GLY A 22 18.112 -29.677 6.563 1.00 0.00 H new ATOM 0 HA3 GLY A 22 17.631 -30.889 5.392 1.00 0.00 H new ATOM 182 N HIS A 23 16.943 -32.073 8.246 1.00 0.00 N ATOM 183 CA HIS A 23 15.882 -32.531 9.144 1.00 0.00 C ATOM 184 C HIS A 23 16.482 -33.426 10.231 1.00 0.00 C ATOM 185 O HIS A 23 17.700 -33.477 10.391 1.00 0.00 O ATOM 186 CB HIS A 23 14.860 -33.340 8.347 1.00 0.00 C ATOM 187 CG HIS A 23 15.432 -34.711 8.140 1.00 0.00 C ATOM 188 ND1 HIS A 23 15.311 -35.875 8.856 1.00 0.00 N flip ATOM 189 CD2 HIS A 23 16.364 -34.965 7.158 1.00 0.00 C flip ATOM 190 CE1 HIS A 23 16.170 -36.830 8.354 1.00 0.00 C flip ATOM 191 NE2 HIS A 23 16.779 -36.229 7.316 1.00 0.00 N flip ATOM 0 H HIS A 23 17.844 -32.531 8.386 1.00 0.00 H new ATOM 0 HA HIS A 23 15.399 -31.668 9.602 1.00 0.00 H new ATOM 0 HB2 HIS A 23 13.913 -33.397 8.884 1.00 0.00 H new ATOM 0 HB3 HIS A 23 14.655 -32.862 7.389 1.00 0.00 H new ATOM 0 HD2 HIS A 23 16.699 -34.272 6.400 1.00 0.00 H new ATOM 0 HE1 HIS A 23 16.320 -37.837 8.714 1.00 0.00 H new ATOM 0 HE2 HIS A 23 17.473 -36.681 6.721 1.00 0.00 H new ATOM 199 N THR A 24 15.634 -34.157 10.959 1.00 0.00 N ATOM 200 CA THR A 24 16.135 -35.062 11.993 1.00 0.00 C ATOM 201 C THR A 24 15.406 -36.417 11.979 1.00 0.00 C ATOM 202 O THR A 24 14.205 -36.500 11.714 1.00 0.00 O ATOM 203 CB THR A 24 16.020 -34.421 13.377 1.00 0.00 C ATOM 204 OG1 THR A 24 14.826 -33.648 13.459 1.00 0.00 O ATOM 205 CG2 THR A 24 17.242 -33.534 13.618 1.00 0.00 C ATOM 0 H THR A 24 14.619 -34.141 10.855 1.00 0.00 H new ATOM 0 HA THR A 24 17.186 -35.247 11.770 1.00 0.00 H new ATOM 0 HB THR A 24 15.980 -35.199 14.140 1.00 0.00 H new ATOM 0 HG1 THR A 24 14.759 -33.243 14.349 1.00 0.00 H new ATOM 0 HG21 THR A 24 17.168 -33.073 14.603 1.00 0.00 H new ATOM 0 HG22 THR A 24 18.147 -34.140 13.568 1.00 0.00 H new ATOM 0 HG23 THR A 24 17.283 -32.756 12.855 1.00 0.00 H new ATOM 213 N ALA A 25 16.174 -37.462 12.277 1.00 0.00 N ATOM 214 CA ALA A 25 15.691 -38.847 12.321 1.00 0.00 C ATOM 215 C ALA A 25 14.184 -39.021 12.074 1.00 0.00 C ATOM 216 O ALA A 25 13.789 -39.730 11.147 1.00 0.00 O ATOM 217 CB ALA A 25 16.057 -39.463 13.675 1.00 0.00 C ATOM 0 H ALA A 25 17.166 -37.373 12.499 1.00 0.00 H new ATOM 0 HA ALA A 25 16.183 -39.358 11.494 1.00 0.00 H new ATOM 0 HB1 ALA A 25 15.701 -40.492 13.715 1.00 0.00 H new ATOM 0 HB2 ALA A 25 17.140 -39.448 13.801 1.00 0.00 H new ATOM 0 HB3 ALA A 25 15.591 -38.887 14.475 1.00 0.00 H new ATOM 223 N ARG A 26 13.350 -38.432 12.925 1.00 0.00 N ATOM 224 CA ARG A 26 11.902 -38.611 12.791 1.00 0.00 C ATOM 225 C ARG A 26 11.377 -38.112 11.443 1.00 0.00 C ATOM 226 O ARG A 26 10.520 -38.748 10.829 1.00 0.00 O ATOM 227 CB ARG A 26 11.171 -37.893 13.937 1.00 0.00 C ATOM 228 CG ARG A 26 11.182 -36.375 13.718 1.00 0.00 C ATOM 229 CD ARG A 26 10.345 -35.697 14.801 1.00 0.00 C ATOM 230 NE ARG A 26 8.933 -36.028 14.621 1.00 0.00 N ATOM 231 CZ ARG A 26 8.023 -35.669 15.517 1.00 0.00 C ATOM 232 NH1 ARG A 26 8.374 -34.989 16.572 1.00 0.00 N ATOM 233 NH2 ARG A 26 6.772 -35.994 15.335 1.00 0.00 N ATOM 0 H ARG A 26 13.640 -37.837 13.701 1.00 0.00 H new ATOM 0 HA ARG A 26 11.704 -39.682 12.842 1.00 0.00 H new ATOM 0 HB2 ARG A 26 10.143 -38.249 13.999 1.00 0.00 H new ATOM 0 HB3 ARG A 26 11.649 -38.132 14.887 1.00 0.00 H new ATOM 0 HG2 ARG A 26 12.205 -36.000 13.747 1.00 0.00 H new ATOM 0 HG3 ARG A 26 10.783 -36.136 12.732 1.00 0.00 H new ATOM 0 HD2 ARG A 26 10.680 -36.020 15.787 1.00 0.00 H new ATOM 0 HD3 ARG A 26 10.483 -34.617 14.756 1.00 0.00 H new ATOM 0 HE ARG A 26 8.642 -36.545 13.791 1.00 0.00 H new ATOM 0 HH11 ARG A 26 9.351 -34.731 16.711 1.00 0.00 H new ATOM 0 HH12 ARG A 26 7.672 -34.715 17.259 1.00 0.00 H new ATOM 0 HH21 ARG A 26 6.498 -36.522 14.506 1.00 0.00 H new ATOM 0 HH22 ARG A 26 6.069 -35.720 16.021 1.00 0.00 H new ATOM 247 N ASN A 27 11.870 -36.968 11.004 1.00 0.00 N ATOM 248 CA ASN A 27 11.420 -36.381 9.744 1.00 0.00 C ATOM 249 C ASN A 27 11.835 -37.202 8.519 1.00 0.00 C ATOM 250 O ASN A 27 11.091 -37.269 7.539 1.00 0.00 O ATOM 251 CB ASN A 27 11.943 -34.947 9.625 1.00 0.00 C ATOM 252 CG ASN A 27 11.064 -33.992 10.432 1.00 0.00 C ATOM 253 OD1 ASN A 27 9.871 -34.245 10.615 1.00 0.00 O ATOM 254 ND2 ASN A 27 11.587 -32.907 10.938 1.00 0.00 N ATOM 0 H ASN A 27 12.580 -36.425 11.495 1.00 0.00 H new ATOM 0 HA ASN A 27 10.330 -36.380 9.762 1.00 0.00 H new ATOM 0 HB2 ASN A 27 12.971 -34.897 9.984 1.00 0.00 H new ATOM 0 HB3 ASN A 27 11.956 -34.643 8.578 1.00 0.00 H new ATOM 0 HD21 ASN A 27 11.009 -32.269 11.485 1.00 0.00 H new ATOM 0 HD22 ASN A 27 12.574 -32.698 10.787 1.00 0.00 H new ATOM 261 N CYS A 28 13.023 -37.803 8.550 1.00 0.00 N ATOM 262 CA CYS A 28 13.482 -38.571 7.399 1.00 0.00 C ATOM 263 C CYS A 28 12.607 -39.808 7.204 1.00 0.00 C ATOM 264 O CYS A 28 12.191 -40.444 8.174 1.00 0.00 O ATOM 265 CB CYS A 28 14.948 -39.020 7.556 1.00 0.00 C ATOM 266 SG CYS A 28 15.850 -38.859 5.949 1.00 0.00 S ATOM 0 H CYS A 28 13.669 -37.774 9.339 1.00 0.00 H new ATOM 0 HA CYS A 28 13.410 -37.917 6.530 1.00 0.00 H new ATOM 0 HB2 CYS A 28 15.440 -38.416 8.318 1.00 0.00 H new ATOM 0 HB3 CYS A 28 14.983 -40.054 7.898 1.00 0.00 H new ATOM 0 HG CYS A 28 16.427 -37.696 5.890 1.00 0.00 H new ATOM 271 N ARG A 29 12.352 -40.159 5.952 1.00 0.00 N ATOM 272 CA ARG A 29 11.550 -41.339 5.649 1.00 0.00 C ATOM 273 C ARG A 29 12.286 -42.596 6.097 1.00 0.00 C ATOM 274 O ARG A 29 11.674 -43.555 6.565 1.00 0.00 O ATOM 275 CB ARG A 29 11.279 -41.425 4.147 1.00 0.00 C ATOM 276 CG ARG A 29 10.331 -40.299 3.739 1.00 0.00 C ATOM 277 CD ARG A 29 10.093 -40.348 2.228 1.00 0.00 C ATOM 278 NE ARG A 29 11.315 -39.995 1.512 1.00 0.00 N ATOM 279 CZ ARG A 29 11.368 -40.016 0.186 1.00 0.00 C ATOM 280 NH1 ARG A 29 10.305 -40.324 -0.504 1.00 0.00 N ATOM 281 NH2 ARG A 29 12.481 -39.719 -0.424 1.00 0.00 N ATOM 0 H ARG A 29 12.685 -39.649 5.134 1.00 0.00 H new ATOM 0 HA ARG A 29 10.602 -41.259 6.182 1.00 0.00 H new ATOM 0 HB2 ARG A 29 12.214 -41.347 3.592 1.00 0.00 H new ATOM 0 HB3 ARG A 29 10.841 -42.392 3.900 1.00 0.00 H new ATOM 0 HG2 ARG A 29 9.384 -40.398 4.270 1.00 0.00 H new ATOM 0 HG3 ARG A 29 10.754 -39.334 4.019 1.00 0.00 H new ATOM 0 HD2 ARG A 29 9.768 -41.347 1.936 1.00 0.00 H new ATOM 0 HD3 ARG A 29 9.292 -39.660 1.956 1.00 0.00 H new ATOM 0 HE ARG A 29 12.145 -39.727 2.041 1.00 0.00 H new ATOM 0 HH11 ARG A 29 9.433 -40.549 -0.025 1.00 0.00 H new ATOM 0 HH12 ARG A 29 10.345 -40.340 -1.523 1.00 0.00 H new ATOM 0 HH21 ARG A 29 13.309 -39.471 0.118 1.00 0.00 H new ATOM 0 HH22 ARG A 29 12.524 -39.735 -1.443 1.00 0.00 H new ATOM 295 N ALA A 30 13.606 -42.576 5.923 1.00 0.00 N ATOM 296 CA ALA A 30 14.458 -43.710 6.284 1.00 0.00 C ATOM 297 C ALA A 30 13.920 -44.461 7.500 1.00 0.00 C ATOM 298 O ALA A 30 13.092 -43.952 8.257 1.00 0.00 O ATOM 299 CB ALA A 30 15.887 -43.235 6.577 1.00 0.00 C ATOM 0 H ALA A 30 14.112 -41.782 5.532 1.00 0.00 H new ATOM 0 HA ALA A 30 14.461 -44.391 5.433 1.00 0.00 H new ATOM 0 HB1 ALA A 30 16.507 -44.091 6.844 1.00 0.00 H new ATOM 0 HB2 ALA A 30 16.298 -42.751 5.691 1.00 0.00 H new ATOM 0 HB3 ALA A 30 15.872 -42.526 7.404 1.00 0.00 H new ATOM 305 N PRO A 31 14.393 -45.660 7.689 1.00 0.00 N ATOM 306 CA PRO A 31 13.985 -46.534 8.821 1.00 0.00 C ATOM 307 C PRO A 31 14.649 -46.106 10.129 1.00 0.00 C ATOM 308 O PRO A 31 15.749 -45.554 10.120 1.00 0.00 O ATOM 309 CB PRO A 31 14.462 -47.916 8.377 1.00 0.00 C ATOM 310 CG PRO A 31 15.671 -47.642 7.548 1.00 0.00 C ATOM 311 CD PRO A 31 15.399 -46.314 6.835 1.00 0.00 C ATOM 0 HA PRO A 31 12.915 -46.496 9.026 1.00 0.00 H new ATOM 0 HB2 PRO A 31 14.702 -48.548 9.232 1.00 0.00 H new ATOM 0 HB3 PRO A 31 13.695 -48.435 7.802 1.00 0.00 H new ATOM 0 HG2 PRO A 31 16.564 -47.576 8.170 1.00 0.00 H new ATOM 0 HG3 PRO A 31 15.842 -48.443 6.829 1.00 0.00 H new ATOM 0 HD2 PRO A 31 16.304 -45.712 6.750 1.00 0.00 H new ATOM 0 HD3 PRO A 31 15.024 -46.472 5.824 1.00 0.00 H new ATOM 319 N ARG A 32 13.979 -46.362 11.250 1.00 0.00 N ATOM 320 CA ARG A 32 14.517 -45.997 12.549 1.00 0.00 C ATOM 321 C ARG A 32 15.544 -47.024 13.021 1.00 0.00 C ATOM 322 O ARG A 32 15.510 -48.188 12.619 1.00 0.00 O ATOM 323 CB ARG A 32 13.382 -45.914 13.564 1.00 0.00 C ATOM 324 CG ARG A 32 12.417 -44.802 13.162 1.00 0.00 C ATOM 325 CD ARG A 32 11.276 -44.739 14.170 1.00 0.00 C ATOM 326 NE ARG A 32 10.530 -45.994 14.169 1.00 0.00 N ATOM 327 CZ ARG A 32 9.591 -46.240 13.260 1.00 0.00 C ATOM 328 NH1 ARG A 32 9.316 -45.348 12.350 1.00 0.00 N ATOM 329 NH2 ARG A 32 8.941 -47.371 13.282 1.00 0.00 N ATOM 0 H ARG A 32 13.067 -46.819 11.281 1.00 0.00 H new ATOM 0 HA ARG A 32 15.010 -45.029 12.459 1.00 0.00 H new ATOM 0 HB2 ARG A 32 12.855 -46.867 13.614 1.00 0.00 H new ATOM 0 HB3 ARG A 32 13.783 -45.719 14.559 1.00 0.00 H new ATOM 0 HG2 ARG A 32 12.940 -43.846 13.126 1.00 0.00 H new ATOM 0 HG3 ARG A 32 12.025 -44.988 12.162 1.00 0.00 H new ATOM 0 HD2 ARG A 32 11.672 -44.544 15.167 1.00 0.00 H new ATOM 0 HD3 ARG A 32 10.610 -43.912 13.925 1.00 0.00 H new ATOM 0 HE ARG A 32 10.733 -46.696 14.880 1.00 0.00 H new ATOM 0 HH11 ARG A 32 9.821 -44.462 12.335 1.00 0.00 H new ATOM 0 HH12 ARG A 32 8.596 -45.536 11.653 1.00 0.00 H new ATOM 0 HH21 ARG A 32 9.153 -48.067 13.997 1.00 0.00 H new ATOM 0 HH22 ARG A 32 8.221 -47.559 12.585 1.00 0.00 H new ATOM 343 N LYS A 33 16.443 -46.581 13.892 1.00 0.00 N ATOM 344 CA LYS A 33 17.473 -47.447 14.446 1.00 0.00 C ATOM 345 C LYS A 33 16.893 -48.194 15.646 1.00 0.00 C ATOM 346 O LYS A 33 16.053 -47.652 16.364 1.00 0.00 O ATOM 347 CB LYS A 33 18.674 -46.611 14.886 1.00 0.00 C ATOM 348 CG LYS A 33 19.833 -47.521 15.284 1.00 0.00 C ATOM 349 CD LYS A 33 21.033 -46.658 15.671 1.00 0.00 C ATOM 350 CE LYS A 33 22.217 -47.548 16.046 1.00 0.00 C ATOM 351 NZ LYS A 33 23.404 -46.690 16.327 1.00 0.00 N ATOM 0 H LYS A 33 16.478 -45.620 14.231 1.00 0.00 H new ATOM 0 HA LYS A 33 17.802 -48.160 13.690 1.00 0.00 H new ATOM 0 HB2 LYS A 33 18.983 -45.950 14.076 1.00 0.00 H new ATOM 0 HB3 LYS A 33 18.396 -45.976 15.727 1.00 0.00 H new ATOM 0 HG2 LYS A 33 19.542 -48.158 16.120 1.00 0.00 H new ATOM 0 HG3 LYS A 33 20.095 -48.181 14.457 1.00 0.00 H new ATOM 0 HD2 LYS A 33 21.306 -46.006 14.841 1.00 0.00 H new ATOM 0 HD3 LYS A 33 20.772 -46.013 16.510 1.00 0.00 H new ATOM 0 HE2 LYS A 33 21.972 -48.150 16.921 1.00 0.00 H new ATOM 0 HE3 LYS A 33 22.438 -48.241 15.234 1.00 0.00 H new ATOM 0 HZ1 LYS A 33 24.214 -47.290 16.583 1.00 0.00 H new ATOM 0 HZ2 LYS A 33 23.639 -46.134 15.480 1.00 0.00 H new ATOM 0 HZ3 LYS A 33 23.188 -46.046 17.114 1.00 0.00 H new ATOM 365 N LYS A 34 17.308 -49.437 15.851 1.00 0.00 N ATOM 366 CA LYS A 34 16.775 -50.227 16.963 1.00 0.00 C ATOM 367 C LYS A 34 17.101 -49.631 18.331 1.00 0.00 C ATOM 368 O LYS A 34 16.243 -49.618 19.214 1.00 0.00 O ATOM 369 CB LYS A 34 17.303 -51.664 16.910 1.00 0.00 C ATOM 370 CG LYS A 34 16.657 -52.405 15.740 1.00 0.00 C ATOM 371 CD LYS A 34 17.142 -53.856 15.723 1.00 0.00 C ATOM 372 CE LYS A 34 16.452 -54.607 14.584 1.00 0.00 C ATOM 373 NZ LYS A 34 16.885 -56.031 14.593 1.00 0.00 N ATOM 0 H LYS A 34 18.000 -49.917 15.275 1.00 0.00 H new ATOM 0 HA LYS A 34 15.692 -50.217 16.843 1.00 0.00 H new ATOM 0 HB2 LYS A 34 18.387 -51.660 16.797 1.00 0.00 H new ATOM 0 HB3 LYS A 34 17.082 -52.178 17.846 1.00 0.00 H new ATOM 0 HG2 LYS A 34 15.571 -52.375 15.832 1.00 0.00 H new ATOM 0 HG3 LYS A 34 16.911 -51.915 14.800 1.00 0.00 H new ATOM 0 HD2 LYS A 34 18.224 -53.888 15.592 1.00 0.00 H new ATOM 0 HD3 LYS A 34 16.922 -54.336 16.676 1.00 0.00 H new ATOM 0 HE2 LYS A 34 15.370 -54.544 14.696 1.00 0.00 H new ATOM 0 HE3 LYS A 34 16.700 -54.147 13.628 1.00 0.00 H new ATOM 0 HZ1 LYS A 34 16.415 -56.542 13.818 1.00 0.00 H new ATOM 0 HZ2 LYS A 34 17.916 -56.081 14.466 1.00 0.00 H new ATOM 0 HZ3 LYS A 34 16.627 -56.467 15.501 1.00 0.00 H new ATOM 387 N GLY A 35 18.337 -49.175 18.534 1.00 0.00 N ATOM 388 CA GLY A 35 18.719 -48.636 19.839 1.00 0.00 C ATOM 389 C GLY A 35 18.949 -47.132 19.843 1.00 0.00 C ATOM 390 O GLY A 35 18.813 -46.455 18.822 1.00 0.00 O ATOM 0 H GLY A 35 19.075 -49.167 17.830 1.00 0.00 H new ATOM 0 HA2 GLY A 35 17.940 -48.876 20.562 1.00 0.00 H new ATOM 0 HA3 GLY A 35 19.629 -49.133 20.174 1.00 0.00 H new ATOM 394 N CYS A 36 19.299 -46.630 21.028 1.00 0.00 N ATOM 395 CA CYS A 36 19.556 -45.211 21.217 1.00 0.00 C ATOM 396 C CYS A 36 20.598 -44.722 20.216 1.00 0.00 C ATOM 397 O CYS A 36 21.774 -45.067 20.307 1.00 0.00 O ATOM 398 CB CYS A 36 20.023 -44.929 22.660 1.00 0.00 C ATOM 399 SG CYS A 36 21.157 -46.224 23.268 1.00 0.00 S ATOM 0 H CYS A 36 19.410 -47.192 21.872 1.00 0.00 H new ATOM 0 HA CYS A 36 18.626 -44.668 21.046 1.00 0.00 H new ATOM 0 HB2 CYS A 36 20.522 -43.961 22.698 1.00 0.00 H new ATOM 0 HB3 CYS A 36 19.156 -44.867 23.317 1.00 0.00 H new ATOM 0 HG CYS A 36 21.340 -46.075 24.546 1.00 0.00 H new ATOM 404 N TRP A 37 20.155 -43.926 19.254 1.00 0.00 N ATOM 405 CA TRP A 37 21.051 -43.412 18.233 1.00 0.00 C ATOM 406 C TRP A 37 22.413 -43.024 18.817 1.00 0.00 C ATOM 407 O TRP A 37 23.451 -43.489 18.348 1.00 0.00 O ATOM 408 CB TRP A 37 20.415 -42.184 17.576 1.00 0.00 C ATOM 409 CG TRP A 37 19.239 -42.591 16.734 1.00 0.00 C ATOM 410 CD1 TRP A 37 19.265 -43.542 15.770 1.00 0.00 C ATOM 411 CD2 TRP A 37 17.870 -42.072 16.749 1.00 0.00 C ATOM 412 NE1 TRP A 37 18.016 -43.625 15.192 1.00 0.00 N ATOM 413 CE2 TRP A 37 17.124 -42.749 15.761 1.00 0.00 C ATOM 414 CE3 TRP A 37 17.209 -41.091 17.508 1.00 0.00 C ATOM 415 CZ2 TRP A 37 15.777 -42.468 15.533 1.00 0.00 C ATOM 416 CZ3 TRP A 37 15.851 -40.801 17.277 1.00 0.00 C ATOM 417 CH2 TRP A 37 15.141 -41.493 16.291 1.00 0.00 C ATOM 0 H TRP A 37 19.185 -43.624 19.160 1.00 0.00 H new ATOM 0 HA TRP A 37 21.212 -44.200 17.497 1.00 0.00 H new ATOM 0 HB2 TRP A 37 20.095 -41.478 18.343 1.00 0.00 H new ATOM 0 HB3 TRP A 37 21.152 -41.671 16.959 1.00 0.00 H new ATOM 0 HD1 TRP A 37 20.124 -44.138 15.498 1.00 0.00 H new ATOM 0 HE1 TRP A 37 17.782 -44.262 14.431 1.00 0.00 H new ATOM 0 HE3 TRP A 37 17.748 -40.555 18.275 1.00 0.00 H new ATOM 0 HZ2 TRP A 37 15.232 -43.005 14.771 1.00 0.00 H new ATOM 0 HZ3 TRP A 37 15.356 -40.041 17.863 1.00 0.00 H new ATOM 0 HH2 TRP A 37 14.098 -41.270 16.119 1.00 0.00 H new ATOM 428 N LYS A 38 22.404 -42.151 19.820 1.00 0.00 N ATOM 429 CA LYS A 38 23.644 -41.682 20.439 1.00 0.00 C ATOM 430 C LYS A 38 24.391 -42.762 21.219 1.00 0.00 C ATOM 431 O LYS A 38 25.622 -42.804 21.213 1.00 0.00 O ATOM 432 CB LYS A 38 23.315 -40.556 21.410 1.00 0.00 C ATOM 433 CG LYS A 38 22.828 -39.341 20.631 1.00 0.00 C ATOM 434 CD LYS A 38 22.495 -38.218 21.610 1.00 0.00 C ATOM 435 CE LYS A 38 21.983 -37.013 20.829 1.00 0.00 C ATOM 436 NZ LYS A 38 21.648 -35.915 21.776 1.00 0.00 N ATOM 0 H LYS A 38 21.555 -41.754 20.222 1.00 0.00 H new ATOM 0 HA LYS A 38 24.290 -41.358 19.623 1.00 0.00 H new ATOM 0 HB2 LYS A 38 22.549 -40.881 22.114 1.00 0.00 H new ATOM 0 HB3 LYS A 38 24.197 -40.297 21.995 1.00 0.00 H new ATOM 0 HG2 LYS A 38 23.595 -39.013 19.929 1.00 0.00 H new ATOM 0 HG3 LYS A 38 21.948 -39.600 20.043 1.00 0.00 H new ATOM 0 HD2 LYS A 38 21.742 -38.552 22.323 1.00 0.00 H new ATOM 0 HD3 LYS A 38 23.380 -37.945 22.185 1.00 0.00 H new ATOM 0 HE2 LYS A 38 22.739 -36.678 20.119 1.00 0.00 H new ATOM 0 HE3 LYS A 38 21.102 -37.289 20.249 1.00 0.00 H new ATOM 0 HZ1 LYS A 38 21.299 -35.092 21.244 1.00 0.00 H new ATOM 0 HZ2 LYS A 38 20.912 -36.238 22.436 1.00 0.00 H new ATOM 0 HZ3 LYS A 38 22.499 -35.646 22.310 1.00 0.00 H new ATOM 450 N CYS A 39 23.648 -43.574 21.957 1.00 0.00 N ATOM 451 CA CYS A 39 24.268 -44.586 22.825 1.00 0.00 C ATOM 452 C CYS A 39 24.259 -46.007 22.216 1.00 0.00 C ATOM 453 O CYS A 39 25.246 -46.731 22.334 1.00 0.00 O ATOM 454 CB CYS A 39 23.562 -44.561 24.196 1.00 0.00 C ATOM 455 SG CYS A 39 22.319 -43.222 24.241 1.00 0.00 S ATOM 0 H CYS A 39 22.628 -43.560 21.979 1.00 0.00 H new ATOM 0 HA CYS A 39 25.322 -44.331 22.938 1.00 0.00 H new ATOM 0 HB2 CYS A 39 23.080 -45.521 24.383 1.00 0.00 H new ATOM 0 HB3 CYS A 39 24.296 -44.413 24.988 1.00 0.00 H new ATOM 0 HG CYS A 39 22.324 -42.665 25.415 1.00 0.00 H new ATOM 460 N GLY A 40 23.174 -46.388 21.542 1.00 0.00 N ATOM 461 CA GLY A 40 23.087 -47.707 20.890 1.00 0.00 C ATOM 462 C GLY A 40 22.565 -48.849 21.794 1.00 0.00 C ATOM 463 O GLY A 40 22.241 -49.924 21.291 1.00 0.00 O ATOM 0 H GLY A 40 22.342 -45.808 21.430 1.00 0.00 H new ATOM 0 HA2 GLY A 40 22.434 -47.624 20.021 1.00 0.00 H new ATOM 0 HA3 GLY A 40 24.076 -47.979 20.521 1.00 0.00 H new ATOM 467 N LYS A 41 22.514 -48.645 23.111 1.00 0.00 N ATOM 468 CA LYS A 41 22.071 -49.714 24.036 1.00 0.00 C ATOM 469 C LYS A 41 20.646 -50.244 23.791 1.00 0.00 C ATOM 470 O LYS A 41 20.444 -51.454 23.834 1.00 0.00 O ATOM 471 CB LYS A 41 22.170 -49.232 25.485 1.00 0.00 C ATOM 472 CG LYS A 41 23.638 -49.225 25.918 1.00 0.00 C ATOM 473 CD LYS A 41 23.743 -48.813 27.388 1.00 0.00 C ATOM 474 CE LYS A 41 25.213 -48.819 27.818 1.00 0.00 C ATOM 475 NZ LYS A 41 25.645 -50.218 28.098 1.00 0.00 N ATOM 0 H LYS A 41 22.767 -47.768 23.565 1.00 0.00 H new ATOM 0 HA LYS A 41 22.746 -50.547 23.839 1.00 0.00 H new ATOM 0 HB2 LYS A 41 21.747 -48.232 25.577 1.00 0.00 H new ATOM 0 HB3 LYS A 41 21.590 -49.884 26.138 1.00 0.00 H new ATOM 0 HG2 LYS A 41 24.073 -50.214 25.776 1.00 0.00 H new ATOM 0 HG3 LYS A 41 24.207 -48.534 25.296 1.00 0.00 H new ATOM 0 HD2 LYS A 41 23.316 -47.820 27.530 1.00 0.00 H new ATOM 0 HD3 LYS A 41 23.168 -49.499 28.011 1.00 0.00 H new ATOM 0 HE2 LYS A 41 25.834 -48.386 27.034 1.00 0.00 H new ATOM 0 HE3 LYS A 41 25.345 -48.202 28.707 1.00 0.00 H new ATOM 0 HZ1 LYS A 41 26.633 -50.218 28.423 1.00 0.00 H new ATOM 0 HZ2 LYS A 41 25.038 -50.628 28.837 1.00 0.00 H new ATOM 0 HZ3 LYS A 41 25.566 -50.786 27.230 1.00 0.00 H new ATOM 489 N GLU A 42 19.677 -49.362 23.546 1.00 0.00 N ATOM 490 CA GLU A 42 18.279 -49.779 23.304 1.00 0.00 C ATOM 491 C GLU A 42 17.439 -49.701 24.584 1.00 0.00 C ATOM 492 O GLU A 42 17.973 -49.673 25.692 1.00 0.00 O ATOM 493 CB GLU A 42 18.200 -51.235 22.805 1.00 0.00 C ATOM 494 CG GLU A 42 18.990 -51.422 21.506 1.00 0.00 C ATOM 495 CD GLU A 42 19.118 -52.909 21.195 1.00 0.00 C ATOM 496 OE1 GLU A 42 18.477 -53.693 21.877 1.00 0.00 O ATOM 497 OE2 GLU A 42 19.849 -53.242 20.278 1.00 0.00 O ATOM 0 H GLU A 42 19.825 -48.354 23.508 1.00 0.00 H new ATOM 0 HA GLU A 42 17.892 -49.095 22.549 1.00 0.00 H new ATOM 0 HB2 GLU A 42 18.591 -51.906 23.570 1.00 0.00 H new ATOM 0 HB3 GLU A 42 17.158 -51.510 22.642 1.00 0.00 H new ATOM 0 HG2 GLU A 42 18.487 -50.911 20.686 1.00 0.00 H new ATOM 0 HG3 GLU A 42 19.979 -50.974 21.602 1.00 0.00 H new ATOM 504 N GLY A 43 16.113 -49.723 24.410 1.00 0.00 N ATOM 505 CA GLY A 43 15.183 -49.716 25.542 1.00 0.00 C ATOM 506 C GLY A 43 14.914 -48.324 26.118 1.00 0.00 C ATOM 507 O GLY A 43 14.485 -48.214 27.265 1.00 0.00 O ATOM 0 H GLY A 43 15.661 -49.746 23.496 1.00 0.00 H new ATOM 0 HA2 GLY A 43 14.237 -50.156 25.225 1.00 0.00 H new ATOM 0 HA3 GLY A 43 15.582 -50.353 26.331 1.00 0.00 H new ATOM 511 N HIS A 44 15.153 -47.267 25.347 1.00 0.00 N ATOM 512 CA HIS A 44 14.909 -45.914 25.857 1.00 0.00 C ATOM 513 C HIS A 44 15.165 -44.864 24.768 1.00 0.00 C ATOM 514 O HIS A 44 15.398 -45.210 23.608 1.00 0.00 O ATOM 515 CB HIS A 44 15.853 -45.662 27.032 1.00 0.00 C ATOM 516 CG HIS A 44 17.244 -45.622 26.486 1.00 0.00 C ATOM 517 ND1 HIS A 44 17.931 -46.776 26.146 1.00 0.00 N ATOM 518 CD2 HIS A 44 18.055 -44.578 26.133 1.00 0.00 C ATOM 519 CE1 HIS A 44 19.100 -46.402 25.605 1.00 0.00 C ATOM 520 NE2 HIS A 44 19.216 -45.063 25.566 1.00 0.00 N ATOM 0 H HIS A 44 15.506 -47.313 24.391 1.00 0.00 H new ATOM 0 HA HIS A 44 13.869 -45.834 26.173 1.00 0.00 H new ATOM 0 HB2 HIS A 44 15.608 -44.722 27.527 1.00 0.00 H new ATOM 0 HB3 HIS A 44 15.756 -46.450 27.778 1.00 0.00 H new ATOM 0 HD1 HIS A 44 17.607 -47.734 26.282 1.00 0.00 H new ATOM 0 HD2 HIS A 44 17.822 -43.533 26.276 1.00 0.00 H new ATOM 0 HE1 HIS A 44 19.852 -47.089 25.246 1.00 0.00 H new ATOM 528 N GLN A 45 15.155 -43.580 25.153 1.00 0.00 N ATOM 529 CA GLN A 45 15.424 -42.504 24.197 1.00 0.00 C ATOM 530 C GLN A 45 16.931 -42.452 23.929 1.00 0.00 C ATOM 531 O GLN A 45 17.613 -43.460 24.072 1.00 0.00 O ATOM 532 CB GLN A 45 14.925 -41.161 24.747 1.00 0.00 C ATOM 533 CG GLN A 45 13.424 -41.253 25.061 1.00 0.00 C ATOM 534 CD GLN A 45 12.653 -41.635 23.797 1.00 0.00 C ATOM 535 OE1 GLN A 45 12.854 -41.035 22.743 1.00 0.00 O ATOM 536 NE2 GLN A 45 11.773 -42.598 23.836 1.00 0.00 N ATOM 0 H GLN A 45 14.966 -43.267 26.105 1.00 0.00 H new ATOM 0 HA GLN A 45 14.894 -42.698 23.264 1.00 0.00 H new ATOM 0 HB2 GLN A 45 15.479 -40.898 25.648 1.00 0.00 H new ATOM 0 HB3 GLN A 45 15.106 -40.370 24.019 1.00 0.00 H new ATOM 0 HG2 GLN A 45 13.251 -41.994 25.841 1.00 0.00 H new ATOM 0 HG3 GLN A 45 13.064 -40.298 25.443 1.00 0.00 H new ATOM 0 HE21 GLN A 45 11.603 -43.099 24.708 1.00 0.00 H new ATOM 0 HE22 GLN A 45 11.255 -42.850 22.994 1.00 0.00 H new ATOM 545 N MET A 46 17.458 -41.299 23.529 1.00 0.00 N ATOM 546 CA MET A 46 18.881 -41.188 23.255 1.00 0.00 C ATOM 547 C MET A 46 19.634 -40.672 24.487 1.00 0.00 C ATOM 548 O MET A 46 20.642 -41.241 24.901 1.00 0.00 O ATOM 549 CB MET A 46 19.105 -40.204 22.099 1.00 0.00 C ATOM 550 CG MET A 46 18.185 -40.527 20.915 1.00 0.00 C ATOM 551 SD MET A 46 17.455 -38.986 20.280 1.00 0.00 S ATOM 552 CE MET A 46 18.764 -38.492 19.123 1.00 0.00 C ATOM 0 H MET A 46 16.926 -40.440 23.390 1.00 0.00 H new ATOM 0 HA MET A 46 19.256 -42.177 22.993 1.00 0.00 H new ATOM 0 HB2 MET A 46 18.918 -39.186 22.442 1.00 0.00 H new ATOM 0 HB3 MET A 46 20.146 -40.246 21.777 1.00 0.00 H new ATOM 0 HG2 MET A 46 18.749 -41.027 20.128 1.00 0.00 H new ATOM 0 HG3 MET A 46 17.398 -41.213 21.228 1.00 0.00 H new ATOM 0 HE1 MET A 46 19.071 -37.468 19.336 1.00 0.00 H new ATOM 0 HE2 MET A 46 19.619 -39.158 19.235 1.00 0.00 H new ATOM 0 HE3 MET A 46 18.389 -38.553 18.101 1.00 0.00 H new ATOM 562 N LYS A 47 19.146 -39.560 25.036 1.00 0.00 N ATOM 563 CA LYS A 47 19.776 -38.918 26.193 1.00 0.00 C ATOM 564 C LYS A 47 19.614 -39.718 27.488 1.00 0.00 C ATOM 565 O LYS A 47 20.538 -39.806 28.298 1.00 0.00 O ATOM 566 CB LYS A 47 19.158 -37.536 26.399 1.00 0.00 C ATOM 567 CG LYS A 47 19.537 -36.620 25.238 1.00 0.00 C ATOM 568 CD LYS A 47 18.963 -35.226 25.488 1.00 0.00 C ATOM 569 CE LYS A 47 19.340 -34.305 24.330 1.00 0.00 C ATOM 570 NZ LYS A 47 18.884 -32.921 24.634 1.00 0.00 N ATOM 0 H LYS A 47 18.311 -39.082 24.697 1.00 0.00 H new ATOM 0 HA LYS A 47 20.842 -38.854 25.976 1.00 0.00 H new ATOM 0 HB2 LYS A 47 18.073 -37.620 26.469 1.00 0.00 H new ATOM 0 HB3 LYS A 47 19.506 -37.109 27.339 1.00 0.00 H new ATOM 0 HG2 LYS A 47 20.621 -36.567 25.140 1.00 0.00 H new ATOM 0 HG3 LYS A 47 19.151 -37.022 24.301 1.00 0.00 H new ATOM 0 HD2 LYS A 47 17.879 -35.280 25.586 1.00 0.00 H new ATOM 0 HD3 LYS A 47 19.348 -34.825 26.426 1.00 0.00 H new ATOM 0 HE2 LYS A 47 20.419 -34.319 24.175 1.00 0.00 H new ATOM 0 HE3 LYS A 47 18.881 -34.657 23.406 1.00 0.00 H new ATOM 0 HZ1 LYS A 47 19.139 -32.291 23.847 1.00 0.00 H new ATOM 0 HZ2 LYS A 47 17.852 -32.916 24.761 1.00 0.00 H new ATOM 0 HZ3 LYS A 47 19.342 -32.588 25.506 1.00 0.00 H new ATOM 584 N ASP A 48 18.418 -40.249 27.688 1.00 0.00 N ATOM 585 CA ASP A 48 18.082 -40.993 28.903 1.00 0.00 C ATOM 586 C ASP A 48 19.119 -42.058 29.276 1.00 0.00 C ATOM 587 O ASP A 48 19.280 -42.382 30.453 1.00 0.00 O ATOM 588 CB ASP A 48 16.727 -41.674 28.705 1.00 0.00 C ATOM 589 CG ASP A 48 16.354 -42.475 29.948 1.00 0.00 C ATOM 590 OD1 ASP A 48 16.254 -41.878 31.006 1.00 0.00 O ATOM 591 OD2 ASP A 48 16.176 -43.676 29.822 1.00 0.00 O ATOM 0 H ASP A 48 17.652 -40.180 27.018 1.00 0.00 H new ATOM 0 HA ASP A 48 18.059 -40.272 29.720 1.00 0.00 H new ATOM 0 HB2 ASP A 48 15.961 -40.925 28.503 1.00 0.00 H new ATOM 0 HB3 ASP A 48 16.766 -42.332 27.837 1.00 0.00 H new ATOM 596 N CYS A 49 19.780 -42.635 28.283 1.00 0.00 N ATOM 597 CA CYS A 49 20.750 -43.705 28.537 1.00 0.00 C ATOM 598 C CYS A 49 22.170 -43.183 28.715 1.00 0.00 C ATOM 599 O CYS A 49 22.509 -42.094 28.252 1.00 0.00 O ATOM 600 CB CYS A 49 20.660 -44.711 27.391 1.00 0.00 C ATOM 601 SG CYS A 49 22.207 -45.614 27.084 1.00 0.00 S ATOM 0 H CYS A 49 19.668 -42.387 27.300 1.00 0.00 H new ATOM 0 HA CYS A 49 20.502 -44.189 29.481 1.00 0.00 H new ATOM 0 HB2 CYS A 49 19.869 -45.428 27.611 1.00 0.00 H new ATOM 0 HB3 CYS A 49 20.370 -44.186 26.481 1.00 0.00 H new ATOM 0 HG CYS A 49 23.168 -44.766 26.865 1.00 0.00 H new ATOM 606 N THR A 50 22.985 -43.979 29.410 1.00 0.00 N ATOM 607 CA THR A 50 24.377 -43.621 29.681 1.00 0.00 C ATOM 608 C THR A 50 25.121 -43.371 28.379 1.00 0.00 C ATOM 609 O THR A 50 25.989 -44.151 27.988 1.00 0.00 O ATOM 610 CB THR A 50 25.070 -44.754 30.451 1.00 0.00 C ATOM 611 OG1 THR A 50 24.227 -45.186 31.513 1.00 0.00 O ATOM 612 CG2 THR A 50 26.406 -44.266 31.028 1.00 0.00 C ATOM 0 H THR A 50 22.702 -44.880 29.797 1.00 0.00 H new ATOM 0 HA THR A 50 24.389 -42.711 30.281 1.00 0.00 H new ATOM 0 HB THR A 50 25.261 -45.582 29.768 1.00 0.00 H new ATOM 0 HG1 THR A 50 24.666 -45.911 32.005 1.00 0.00 H new ATOM 0 HG21 THR A 50 26.886 -45.080 31.571 1.00 0.00 H new ATOM 0 HG22 THR A 50 27.055 -43.939 30.216 1.00 0.00 H new ATOM 0 HG23 THR A 50 26.226 -43.433 31.707 1.00 0.00 H new