USER MOD reduce.3.24.130724 H: found=0, std=0, add=294, rem=0, adj=11 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= -23.7! USER MOD Set 1.2: A 39 CYS SG : rot -120:sc= -7.29! USER MOD Set 1.3: A 44 HIS : no HE2:sc= -17.4! C(o=-55!,f=-60!) USER MOD Set 1.4: A 49 CYS SG : rot 42:sc= -6.64! USER MOD Set 2.1: A 15 CYS SG : rot -66:sc= -16.5! USER MOD Set 2.2: A 17 ASN : amide:sc= -4.86! C(o=-48!,f=-49!) USER MOD Set 2.3: A 18 CYS SG : rot -71:sc= -9.58! USER MOD Set 2.4: A 23 HIS :FLIP no HD1:sc= -15.3! C(o=-51!,f=-48!) USER MOD Set 2.5: A 28 CYS SG : rot 88:sc= -2.1 USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 24 THR OG1 : rot 180:sc= 0 USER MOD Single : A 27 ASN : amide:sc= -0.104 K(o=-0.1,f=-2.3!) 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+ 180:sc= 0 (180deg=0) USER MOD Single : A 45 GLN : amide:sc= -0.0553 X(o=-0.055,f=-0.062) USER MOD Single : A 46 MET CE :methyl 171:sc= -0.922 (180deg=-1.02) USER MOD Single : A 47 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 50 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 39 N VAL A 13 21.114 -30.042 8.675 1.00 0.00 N ATOM 40 CA VAL A 13 21.514 -30.843 9.827 1.00 0.00 C ATOM 41 C VAL A 13 21.407 -32.323 9.469 1.00 0.00 C ATOM 42 O VAL A 13 20.398 -32.756 8.918 1.00 0.00 O ATOM 43 CB VAL A 13 20.619 -30.535 11.035 1.00 0.00 C ATOM 44 CG1 VAL A 13 19.139 -30.537 10.608 1.00 0.00 C ATOM 45 CG2 VAL A 13 20.847 -31.598 12.119 1.00 0.00 C ATOM 0 HA VAL A 13 22.543 -30.599 10.090 1.00 0.00 H new ATOM 0 HB VAL A 13 20.871 -29.551 11.429 1.00 0.00 H new ATOM 0 HG11 VAL A 13 18.511 -30.318 11.471 1.00 0.00 H new ATOM 0 HG12 VAL A 13 18.980 -29.778 9.842 1.00 0.00 H new ATOM 0 HG13 VAL A 13 18.877 -31.517 10.208 1.00 0.00 H new ATOM 0 HG21 VAL A 13 20.213 -31.383 12.979 1.00 0.00 H new ATOM 0 HG22 VAL A 13 20.598 -32.582 11.722 1.00 0.00 H new ATOM 0 HG23 VAL A 13 21.893 -31.585 12.427 1.00 0.00 H new ATOM 55 N LYS A 14 22.446 -33.096 9.770 1.00 0.00 N ATOM 56 CA LYS A 14 22.427 -34.514 9.440 1.00 0.00 C ATOM 57 C LYS A 14 21.509 -35.269 10.394 1.00 0.00 C ATOM 58 O LYS A 14 21.363 -34.890 11.557 1.00 0.00 O ATOM 59 CB LYS A 14 23.833 -35.103 9.543 1.00 0.00 C ATOM 60 CG LYS A 14 24.747 -34.426 8.524 1.00 0.00 C ATOM 61 CD LYS A 14 26.142 -35.032 8.617 1.00 0.00 C ATOM 62 CE LYS A 14 27.064 -34.333 7.620 1.00 0.00 C ATOM 63 NZ LYS A 14 28.437 -34.893 7.747 1.00 0.00 N ATOM 0 H LYS A 14 23.295 -32.772 10.233 1.00 0.00 H new ATOM 0 HA LYS A 14 22.060 -34.617 8.419 1.00 0.00 H new ATOM 0 HB2 LYS A 14 24.225 -34.960 10.550 1.00 0.00 H new ATOM 0 HB3 LYS A 14 23.802 -36.177 9.362 1.00 0.00 H new ATOM 0 HG2 LYS A 14 24.348 -34.556 7.518 1.00 0.00 H new ATOM 0 HG3 LYS A 14 24.791 -33.354 8.714 1.00 0.00 H new ATOM 0 HD2 LYS A 14 26.532 -34.922 9.629 1.00 0.00 H new ATOM 0 HD3 LYS A 14 26.102 -36.100 8.405 1.00 0.00 H new ATOM 0 HE2 LYS A 14 26.694 -34.473 6.604 1.00 0.00 H new ATOM 0 HE3 LYS A 14 27.077 -33.260 7.809 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 29.069 -34.420 7.070 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 28.787 -34.738 8.714 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 28.416 -35.913 7.546 1.00 0.00 H new ATOM 77 N CYS A 15 20.900 -36.344 9.903 1.00 0.00 N ATOM 78 CA CYS A 15 20.009 -37.144 10.740 1.00 0.00 C ATOM 79 C CYS A 15 20.774 -38.307 11.376 1.00 0.00 C ATOM 80 O CYS A 15 21.528 -39.004 10.700 1.00 0.00 O ATOM 81 CB CYS A 15 18.806 -37.662 9.928 1.00 0.00 C ATOM 82 SG CYS A 15 19.288 -38.097 8.227 1.00 0.00 S ATOM 0 H CYS A 15 21.004 -36.679 8.945 1.00 0.00 H new ATOM 0 HA CYS A 15 19.626 -36.506 11.536 1.00 0.00 H new ATOM 0 HB2 CYS A 15 18.381 -38.536 10.422 1.00 0.00 H new ATOM 0 HB3 CYS A 15 18.027 -36.900 9.903 1.00 0.00 H new ATOM 0 HG CYS A 15 19.651 -37.023 7.591 1.00 0.00 H new ATOM 87 N PHE A 16 20.587 -38.503 12.684 1.00 0.00 N ATOM 88 CA PHE A 16 21.280 -39.579 13.394 1.00 0.00 C ATOM 89 C PHE A 16 20.916 -40.941 12.815 1.00 0.00 C ATOM 90 O PHE A 16 21.781 -41.764 12.510 1.00 0.00 O ATOM 91 CB PHE A 16 20.851 -39.594 14.871 1.00 0.00 C ATOM 92 CG PHE A 16 21.556 -38.517 15.662 1.00 0.00 C ATOM 93 CD1 PHE A 16 22.953 -38.513 15.745 1.00 0.00 C ATOM 94 CD2 PHE A 16 20.812 -37.529 16.330 1.00 0.00 C ATOM 95 CE1 PHE A 16 23.608 -37.530 16.487 1.00 0.00 C ATOM 96 CE2 PHE A 16 21.464 -36.551 17.073 1.00 0.00 C ATOM 97 CZ PHE A 16 22.864 -36.547 17.153 1.00 0.00 C ATOM 0 H PHE A 16 19.969 -37.938 13.266 1.00 0.00 H new ATOM 0 HA PHE A 16 22.350 -39.397 13.291 1.00 0.00 H new ATOM 0 HB2 PHE A 16 19.773 -39.451 14.939 1.00 0.00 H new ATOM 0 HB3 PHE A 16 21.071 -40.569 15.305 1.00 0.00 H new ATOM 0 HD1 PHE A 16 23.525 -39.273 15.233 1.00 0.00 H new ATOM 0 HD2 PHE A 16 19.734 -37.529 16.266 1.00 0.00 H new ATOM 0 HE1 PHE A 16 24.686 -37.527 16.548 1.00 0.00 H new ATOM 0 HE2 PHE A 16 20.892 -35.794 17.589 1.00 0.00 H new ATOM 0 HZ PHE A 16 23.369 -35.786 17.729 1.00 0.00 H new ATOM 107 N ASN A 17 19.619 -41.167 12.710 1.00 0.00 N ATOM 108 CA ASN A 17 19.076 -42.426 12.213 1.00 0.00 C ATOM 109 C ASN A 17 19.335 -42.655 10.737 1.00 0.00 C ATOM 110 O ASN A 17 19.427 -43.798 10.286 1.00 0.00 O ATOM 111 CB ASN A 17 17.559 -42.425 12.412 1.00 0.00 C ATOM 112 CG ASN A 17 16.925 -43.627 11.716 1.00 0.00 C ATOM 113 OD1 ASN A 17 15.948 -43.470 10.986 1.00 0.00 O ATOM 114 ND2 ASN A 17 17.424 -44.821 11.894 1.00 0.00 N ATOM 0 H ASN A 17 18.907 -40.483 12.967 1.00 0.00 H new ATOM 0 HA ASN A 17 19.574 -43.218 12.772 1.00 0.00 H new ATOM 0 HB2 ASN A 17 17.326 -42.450 13.477 1.00 0.00 H new ATOM 0 HB3 ASN A 17 17.135 -41.503 12.015 1.00 0.00 H new ATOM 0 HD21 ASN A 17 17.003 -45.624 11.427 1.00 0.00 H new ATOM 0 HD22 ASN A 17 18.234 -44.950 12.500 1.00 0.00 H new ATOM 121 N CYS A 18 19.326 -41.578 9.976 1.00 0.00 N ATOM 122 CA CYS A 18 19.431 -41.692 8.531 1.00 0.00 C ATOM 123 C CYS A 18 20.717 -41.074 7.949 1.00 0.00 C ATOM 124 O CYS A 18 21.234 -41.558 6.943 1.00 0.00 O ATOM 125 CB CYS A 18 18.172 -41.034 7.951 1.00 0.00 C ATOM 126 SG CYS A 18 17.096 -40.499 9.336 1.00 0.00 S ATOM 0 H CYS A 18 19.248 -40.623 10.327 1.00 0.00 H new ATOM 0 HA CYS A 18 19.498 -42.744 8.255 1.00 0.00 H new ATOM 0 HB2 CYS A 18 18.444 -40.179 7.332 1.00 0.00 H new ATOM 0 HB3 CYS A 18 17.640 -41.736 7.309 1.00 0.00 H new ATOM 0 HG CYS A 18 16.583 -41.544 9.915 1.00 0.00 H new ATOM 131 N GLY A 19 21.240 -40.022 8.575 1.00 0.00 N ATOM 132 CA GLY A 19 22.470 -39.381 8.091 1.00 0.00 C ATOM 133 C GLY A 19 22.188 -38.220 7.128 1.00 0.00 C ATOM 134 O GLY A 19 22.910 -37.222 7.125 1.00 0.00 O ATOM 0 H GLY A 19 20.839 -39.596 9.411 1.00 0.00 H new ATOM 0 HA2 GLY A 19 23.043 -39.012 8.942 1.00 0.00 H new ATOM 0 HA3 GLY A 19 23.089 -40.124 7.588 1.00 0.00 H new ATOM 138 N LYS A 20 21.143 -38.355 6.313 1.00 0.00 N ATOM 139 CA LYS A 20 20.786 -37.321 5.346 1.00 0.00 C ATOM 140 C LYS A 20 20.447 -36.001 6.041 1.00 0.00 C ATOM 141 O LYS A 20 19.906 -35.981 7.143 1.00 0.00 O ATOM 142 CB LYS A 20 19.597 -37.791 4.507 1.00 0.00 C ATOM 143 CG LYS A 20 19.252 -36.739 3.453 1.00 0.00 C ATOM 144 CD LYS A 20 18.120 -37.267 2.576 1.00 0.00 C ATOM 145 CE LYS A 20 17.786 -36.241 1.497 1.00 0.00 C ATOM 146 NZ LYS A 20 16.658 -36.755 0.669 1.00 0.00 N ATOM 0 H LYS A 20 20.530 -39.170 6.304 1.00 0.00 H new ATOM 0 HA LYS A 20 21.646 -37.147 4.699 1.00 0.00 H new ATOM 0 HB2 LYS A 20 19.835 -38.738 4.023 1.00 0.00 H new ATOM 0 HB3 LYS A 20 18.735 -37.969 5.150 1.00 0.00 H new ATOM 0 HG2 LYS A 20 18.952 -35.808 3.934 1.00 0.00 H new ATOM 0 HG3 LYS A 20 20.128 -36.515 2.843 1.00 0.00 H new ATOM 0 HD2 LYS A 20 18.413 -38.211 2.116 1.00 0.00 H new ATOM 0 HD3 LYS A 20 17.239 -37.469 3.185 1.00 0.00 H new ATOM 0 HE2 LYS A 20 17.514 -35.289 1.954 1.00 0.00 H new ATOM 0 HE3 LYS A 20 18.659 -36.056 0.871 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 16.425 -36.061 -0.069 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 16.935 -37.653 0.224 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 15.826 -36.910 1.274 1.00 0.00 H new ATOM 160 N GLU A 21 20.790 -34.897 5.392 1.00 0.00 N ATOM 161 CA GLU A 21 20.537 -33.573 5.965 1.00 0.00 C ATOM 162 C GLU A 21 19.180 -33.015 5.534 1.00 0.00 C ATOM 163 O GLU A 21 18.388 -33.697 4.882 1.00 0.00 O ATOM 164 CB GLU A 21 21.630 -32.573 5.551 1.00 0.00 C ATOM 165 CG GLU A 21 22.939 -33.294 5.213 1.00 0.00 C ATOM 166 CD GLU A 21 24.116 -32.351 5.441 1.00 0.00 C ATOM 167 OE1 GLU A 21 24.117 -31.282 4.852 1.00 0.00 O ATOM 168 OE2 GLU A 21 24.995 -32.708 6.206 1.00 0.00 O ATOM 0 H GLU A 21 21.240 -34.886 4.477 1.00 0.00 H new ATOM 0 HA GLU A 21 20.542 -33.701 7.047 1.00 0.00 H new ATOM 0 HB2 GLU A 21 21.294 -31.999 4.687 1.00 0.00 H new ATOM 0 HB3 GLU A 21 21.801 -31.862 6.359 1.00 0.00 H new ATOM 0 HG2 GLU A 21 23.047 -34.183 5.834 1.00 0.00 H new ATOM 0 HG3 GLU A 21 22.924 -33.629 4.176 1.00 0.00 H new ATOM 175 N GLY A 22 18.937 -31.750 5.900 1.00 0.00 N ATOM 176 CA GLY A 22 17.697 -31.071 5.551 1.00 0.00 C ATOM 177 C GLY A 22 16.549 -31.449 6.483 1.00 0.00 C ATOM 178 O GLY A 22 15.388 -31.183 6.175 1.00 0.00 O ATOM 0 H GLY A 22 19.589 -31.180 6.439 1.00 0.00 H new ATOM 0 HA2 GLY A 22 17.853 -29.993 5.588 1.00 0.00 H new ATOM 0 HA3 GLY A 22 17.426 -31.319 4.525 1.00 0.00 H new ATOM 182 N HIS A 23 16.867 -32.072 7.619 1.00 0.00 N ATOM 183 CA HIS A 23 15.827 -32.478 8.562 1.00 0.00 C ATOM 184 C HIS A 23 16.452 -33.164 9.782 1.00 0.00 C ATOM 185 O HIS A 23 17.669 -33.136 9.963 1.00 0.00 O ATOM 186 CB HIS A 23 14.890 -33.469 7.871 1.00 0.00 C ATOM 187 CG HIS A 23 15.569 -34.802 7.870 1.00 0.00 C ATOM 188 ND1 HIS A 23 15.478 -35.870 8.720 1.00 0.00 N flip ATOM 189 CD2 HIS A 23 16.573 -35.111 6.974 1.00 0.00 C flip ATOM 190 CE1 HIS A 23 16.418 -36.822 8.382 1.00 0.00 C flip ATOM 191 NE2 HIS A 23 17.051 -36.315 7.313 1.00 0.00 N flip ATOM 0 H HIS A 23 17.819 -32.303 7.904 1.00 0.00 H new ATOM 0 HA HIS A 23 15.279 -31.594 8.888 1.00 0.00 H new ATOM 0 HB2 HIS A 23 13.936 -33.525 8.396 1.00 0.00 H new ATOM 0 HB3 HIS A 23 14.675 -33.147 6.852 1.00 0.00 H new ATOM 0 HD2 HIS A 23 16.910 -34.496 6.153 1.00 0.00 H new ATOM 0 HE1 HIS A 23 16.603 -37.767 8.870 1.00 0.00 H new ATOM 0 HE2 HIS A 23 17.806 -36.790 6.818 1.00 0.00 H new ATOM 199 N THR A 24 15.613 -33.807 10.600 1.00 0.00 N ATOM 200 CA THR A 24 16.101 -34.523 11.782 1.00 0.00 C ATOM 201 C THR A 24 15.477 -35.933 11.885 1.00 0.00 C ATOM 202 O THR A 24 14.290 -36.121 11.621 1.00 0.00 O ATOM 203 CB THR A 24 15.785 -33.727 13.050 1.00 0.00 C ATOM 204 OG1 THR A 24 14.607 -32.955 12.852 1.00 0.00 O ATOM 205 CG2 THR A 24 16.965 -32.813 13.394 1.00 0.00 C ATOM 0 H THR A 24 14.602 -33.846 10.467 1.00 0.00 H new ATOM 0 HA THR A 24 17.181 -34.633 11.680 1.00 0.00 H new ATOM 0 HB THR A 24 15.619 -34.417 13.878 1.00 0.00 H new ATOM 0 HG1 THR A 24 14.407 -32.448 13.667 1.00 0.00 H new ATOM 0 HG21 THR A 24 16.736 -32.248 14.297 1.00 0.00 H new ATOM 0 HG22 THR A 24 17.857 -33.417 13.560 1.00 0.00 H new ATOM 0 HG23 THR A 24 17.143 -32.123 12.570 1.00 0.00 H new ATOM 213 N ALA A 25 16.306 -36.904 12.284 1.00 0.00 N ATOM 214 CA ALA A 25 15.910 -38.316 12.447 1.00 0.00 C ATOM 215 C ALA A 25 14.422 -38.606 12.203 1.00 0.00 C ATOM 216 O ALA A 25 14.080 -39.390 11.317 1.00 0.00 O ATOM 217 CB ALA A 25 16.288 -38.792 13.861 1.00 0.00 C ATOM 0 H ALA A 25 17.287 -36.733 12.507 1.00 0.00 H new ATOM 0 HA ALA A 25 16.451 -38.862 11.674 1.00 0.00 H new ATOM 0 HB1 ALA A 25 15.996 -39.835 13.984 1.00 0.00 H new ATOM 0 HB2 ALA A 25 17.365 -38.697 14.001 1.00 0.00 H new ATOM 0 HB3 ALA A 25 15.771 -38.181 14.601 1.00 0.00 H new ATOM 223 N ARG A 26 13.546 -38.035 13.025 1.00 0.00 N ATOM 224 CA ARG A 26 12.110 -38.317 12.910 1.00 0.00 C ATOM 225 C ARG A 26 11.550 -37.957 11.534 1.00 0.00 C ATOM 226 O ARG A 26 10.721 -38.684 10.987 1.00 0.00 O ATOM 227 CB ARG A 26 11.330 -37.563 13.996 1.00 0.00 C ATOM 228 CG ARG A 26 11.342 -36.060 13.709 1.00 0.00 C ATOM 229 CD ARG A 26 10.546 -35.331 14.788 1.00 0.00 C ATOM 230 NE ARG A 26 10.582 -33.897 14.540 1.00 0.00 N ATOM 231 CZ ARG A 26 11.511 -33.126 15.095 1.00 0.00 C ATOM 232 NH1 ARG A 26 12.397 -33.648 15.896 1.00 0.00 N ATOM 233 NH2 ARG A 26 11.545 -31.850 14.832 1.00 0.00 N ATOM 0 H ARG A 26 13.795 -37.383 13.769 1.00 0.00 H new ATOM 0 HA ARG A 26 11.989 -39.392 13.044 1.00 0.00 H new ATOM 0 HB2 ARG A 26 10.303 -37.925 14.034 1.00 0.00 H new ATOM 0 HB3 ARG A 26 11.772 -37.758 14.973 1.00 0.00 H new ATOM 0 HG2 ARG A 26 12.367 -35.691 13.687 1.00 0.00 H new ATOM 0 HG3 ARG A 26 10.911 -35.863 12.728 1.00 0.00 H new ATOM 0 HD2 ARG A 26 9.514 -35.683 14.793 1.00 0.00 H new ATOM 0 HD3 ARG A 26 10.962 -35.550 15.771 1.00 0.00 H new ATOM 0 HE ARG A 26 9.882 -33.477 13.929 1.00 0.00 H new ATOM 0 HH11 ARG A 26 12.377 -34.648 16.096 1.00 0.00 H new ATOM 0 HH12 ARG A 26 13.110 -33.057 16.322 1.00 0.00 H new ATOM 0 HH21 ARG A 26 10.858 -31.441 14.199 1.00 0.00 H new ATOM 0 HH22 ARG A 26 12.259 -31.260 15.259 1.00 0.00 H new ATOM 247 N ASN A 27 11.985 -36.832 10.989 1.00 0.00 N ATOM 248 CA ASN A 27 11.498 -36.384 9.684 1.00 0.00 C ATOM 249 C ASN A 27 11.909 -37.328 8.558 1.00 0.00 C ATOM 250 O ASN A 27 11.158 -37.525 7.603 1.00 0.00 O ATOM 251 CB ASN A 27 12.023 -34.982 9.369 1.00 0.00 C ATOM 252 CG ASN A 27 11.204 -33.918 10.095 1.00 0.00 C ATOM 253 OD1 ASN A 27 10.116 -34.204 10.593 1.00 0.00 O ATOM 254 ND2 ASN A 27 11.663 -32.695 10.172 1.00 0.00 N ATOM 0 H ASN A 27 12.670 -36.213 11.423 1.00 0.00 H new ATOM 0 HA ASN A 27 10.410 -36.374 9.744 1.00 0.00 H new ATOM 0 HB2 ASN A 27 13.069 -34.906 9.665 1.00 0.00 H new ATOM 0 HB3 ASN A 27 11.982 -34.807 8.294 1.00 0.00 H new ATOM 0 HD21 ASN A 27 11.118 -31.975 10.646 1.00 0.00 H new ATOM 0 HD22 ASN A 27 12.566 -32.462 9.758 1.00 0.00 H new ATOM 261 N CYS A 28 13.114 -37.873 8.647 1.00 0.00 N ATOM 262 CA CYS A 28 13.605 -38.744 7.590 1.00 0.00 C ATOM 263 C CYS A 28 12.659 -39.921 7.392 1.00 0.00 C ATOM 264 O CYS A 28 12.212 -40.544 8.355 1.00 0.00 O ATOM 265 CB CYS A 28 15.013 -39.264 7.900 1.00 0.00 C ATOM 266 SG CYS A 28 16.024 -39.295 6.364 1.00 0.00 S ATOM 0 H CYS A 28 13.759 -37.731 9.425 1.00 0.00 H new ATOM 0 HA CYS A 28 13.651 -38.155 6.674 1.00 0.00 H new ATOM 0 HB2 CYS A 28 15.489 -38.627 8.646 1.00 0.00 H new ATOM 0 HB3 CYS A 28 14.954 -40.265 8.327 1.00 0.00 H new ATOM 0 HG CYS A 28 16.603 -38.142 6.202 1.00 0.00 H new ATOM 271 N ARG A 29 12.365 -40.221 6.139 1.00 0.00 N ATOM 272 CA ARG A 29 11.478 -41.327 5.817 1.00 0.00 C ATOM 273 C ARG A 29 12.064 -42.650 6.298 1.00 0.00 C ATOM 274 O ARG A 29 11.357 -43.490 6.854 1.00 0.00 O ATOM 275 CB ARG A 29 11.278 -41.382 4.302 1.00 0.00 C ATOM 276 CG ARG A 29 10.299 -42.496 3.940 1.00 0.00 C ATOM 277 CD ARG A 29 10.090 -42.496 2.429 1.00 0.00 C ATOM 278 NE ARG A 29 9.038 -43.431 2.063 1.00 0.00 N ATOM 279 CZ ARG A 29 8.689 -43.593 0.797 1.00 0.00 C ATOM 280 NH1 ARG A 29 9.299 -42.921 -0.137 1.00 0.00 N ATOM 281 NH2 ARG A 29 7.738 -44.426 0.484 1.00 0.00 N ATOM 0 H ARG A 29 12.726 -39.716 5.329 1.00 0.00 H new ATOM 0 HA ARG A 29 10.523 -41.169 6.319 1.00 0.00 H new ATOM 0 HB2 ARG A 29 10.900 -40.425 3.943 1.00 0.00 H new ATOM 0 HB3 ARG A 29 12.234 -41.553 3.808 1.00 0.00 H new ATOM 0 HG2 ARG A 29 10.687 -43.461 4.267 1.00 0.00 H new ATOM 0 HG3 ARG A 29 9.349 -42.345 4.452 1.00 0.00 H new ATOM 0 HD2 ARG A 29 9.828 -41.493 2.092 1.00 0.00 H new ATOM 0 HD3 ARG A 29 11.018 -42.768 1.927 1.00 0.00 H new ATOM 0 HE ARG A 29 8.564 -43.967 2.790 1.00 0.00 H new ATOM 0 HH11 ARG A 29 10.045 -42.270 0.108 1.00 0.00 H new ATOM 0 HH12 ARG A 29 9.030 -43.045 -1.113 1.00 0.00 H new ATOM 0 HH21 ARG A 29 7.262 -44.954 1.215 1.00 0.00 H new ATOM 0 HH22 ARG A 29 7.470 -44.550 -0.492 1.00 0.00 H new ATOM 295 N ALA A 30 13.358 -42.830 6.066 1.00 0.00 N ATOM 296 CA ALA A 30 14.042 -44.064 6.460 1.00 0.00 C ATOM 297 C ALA A 30 13.546 -44.580 7.812 1.00 0.00 C ATOM 298 O ALA A 30 12.905 -43.858 8.575 1.00 0.00 O ATOM 299 CB ALA A 30 15.557 -43.841 6.528 1.00 0.00 C ATOM 0 H ALA A 30 13.957 -42.142 5.609 1.00 0.00 H new ATOM 0 HA ALA A 30 13.815 -44.813 5.701 1.00 0.00 H new ATOM 0 HB1 ALA A 30 16.048 -44.768 6.822 1.00 0.00 H new ATOM 0 HB2 ALA A 30 15.923 -43.531 5.549 1.00 0.00 H new ATOM 0 HB3 ALA A 30 15.778 -43.065 7.261 1.00 0.00 H new ATOM 305 N PRO A 31 13.847 -45.821 8.103 1.00 0.00 N ATOM 306 CA PRO A 31 13.453 -46.492 9.381 1.00 0.00 C ATOM 307 C PRO A 31 14.305 -46.030 10.574 1.00 0.00 C ATOM 308 O PRO A 31 15.476 -45.691 10.410 1.00 0.00 O ATOM 309 CB PRO A 31 13.668 -47.973 9.066 1.00 0.00 C ATOM 310 CG PRO A 31 14.786 -47.993 8.078 1.00 0.00 C ATOM 311 CD PRO A 31 14.615 -46.729 7.230 1.00 0.00 C ATOM 0 HA PRO A 31 12.432 -46.258 9.684 1.00 0.00 H new ATOM 0 HB2 PRO A 31 13.923 -48.536 9.964 1.00 0.00 H new ATOM 0 HB3 PRO A 31 12.766 -48.425 8.652 1.00 0.00 H new ATOM 0 HG2 PRO A 31 15.753 -47.999 8.581 1.00 0.00 H new ATOM 0 HG3 PRO A 31 14.744 -48.889 7.458 1.00 0.00 H new ATOM 0 HD2 PRO A 31 15.578 -46.299 6.954 1.00 0.00 H new ATOM 0 HD3 PRO A 31 14.082 -46.938 6.303 1.00 0.00 H new ATOM 319 N ARG A 32 13.707 -46.014 11.770 1.00 0.00 N ATOM 320 CA ARG A 32 14.424 -45.577 12.968 1.00 0.00 C ATOM 321 C ARG A 32 15.351 -46.665 13.504 1.00 0.00 C ATOM 322 O ARG A 32 15.096 -47.860 13.344 1.00 0.00 O ATOM 323 CB ARG A 32 13.442 -45.196 14.076 1.00 0.00 C ATOM 324 CG ARG A 32 12.647 -43.939 13.701 1.00 0.00 C ATOM 325 CD ARG A 32 11.676 -43.622 14.843 1.00 0.00 C ATOM 326 NE ARG A 32 10.826 -42.483 14.514 1.00 0.00 N ATOM 327 CZ ARG A 32 11.169 -41.239 14.827 1.00 0.00 C ATOM 328 NH1 ARG A 32 12.344 -40.985 15.333 1.00 0.00 N ATOM 329 NH2 ARG A 32 10.330 -40.262 14.610 1.00 0.00 N ATOM 0 H ARG A 32 12.740 -46.295 11.932 1.00 0.00 H new ATOM 0 HA ARG A 32 15.020 -44.712 12.676 1.00 0.00 H new ATOM 0 HB2 ARG A 32 12.756 -46.023 14.258 1.00 0.00 H new ATOM 0 HB3 ARG A 32 13.986 -45.023 15.004 1.00 0.00 H new ATOM 0 HG2 ARG A 32 13.322 -43.100 13.533 1.00 0.00 H new ATOM 0 HG3 ARG A 32 12.100 -44.099 12.772 1.00 0.00 H new ATOM 0 HD2 ARG A 32 11.056 -44.494 15.049 1.00 0.00 H new ATOM 0 HD3 ARG A 32 12.238 -43.409 15.752 1.00 0.00 H new ATOM 0 HE ARG A 32 9.943 -42.647 14.030 1.00 0.00 H new ATOM 0 HH11 ARG A 32 13.006 -41.744 15.491 1.00 0.00 H new ATOM 0 HH12 ARG A 32 12.601 -40.027 15.571 1.00 0.00 H new ATOM 0 HH21 ARG A 32 9.416 -40.456 14.202 1.00 0.00 H new ATOM 0 HH22 ARG A 32 10.589 -39.305 14.849 1.00 0.00 H new ATOM 343 N LYS A 33 16.419 -46.234 14.166 1.00 0.00 N ATOM 344 CA LYS A 33 17.377 -47.161 14.752 1.00 0.00 C ATOM 345 C LYS A 33 16.766 -47.804 15.999 1.00 0.00 C ATOM 346 O LYS A 33 16.202 -47.115 16.848 1.00 0.00 O ATOM 347 CB LYS A 33 18.663 -46.422 15.142 1.00 0.00 C ATOM 348 CG LYS A 33 19.706 -47.418 15.628 1.00 0.00 C ATOM 349 CD LYS A 33 21.001 -46.671 15.917 1.00 0.00 C ATOM 350 CE LYS A 33 22.076 -47.663 16.349 1.00 0.00 C ATOM 351 NZ LYS A 33 23.361 -46.937 16.544 1.00 0.00 N ATOM 0 H LYS A 33 16.642 -45.249 14.310 1.00 0.00 H new ATOM 0 HA LYS A 33 17.618 -47.930 14.018 1.00 0.00 H new ATOM 0 HB2 LYS A 33 19.048 -45.868 14.286 1.00 0.00 H new ATOM 0 HB3 LYS A 33 18.451 -45.693 15.924 1.00 0.00 H new ATOM 0 HG2 LYS A 33 19.354 -47.925 16.527 1.00 0.00 H new ATOM 0 HG3 LYS A 33 19.874 -48.187 14.874 1.00 0.00 H new ATOM 0 HD2 LYS A 33 21.327 -46.130 15.029 1.00 0.00 H new ATOM 0 HD3 LYS A 33 20.839 -45.930 16.700 1.00 0.00 H new ATOM 0 HE2 LYS A 33 21.780 -48.158 17.274 1.00 0.00 H new ATOM 0 HE3 LYS A 33 22.195 -48.441 15.595 1.00 0.00 H new ATOM 0 HZ1 LYS A 33 24.098 -47.609 16.839 1.00 0.00 H new ATOM 0 HZ2 LYS A 33 23.643 -46.484 15.651 1.00 0.00 H new ATOM 0 HZ3 LYS A 33 23.241 -46.210 17.278 1.00 0.00 H new ATOM 365 N LYS A 34 16.878 -49.120 16.111 1.00 0.00 N ATOM 366 CA LYS A 34 16.323 -49.822 17.268 1.00 0.00 C ATOM 367 C LYS A 34 16.997 -49.366 18.558 1.00 0.00 C ATOM 368 O LYS A 34 16.336 -49.149 19.570 1.00 0.00 O ATOM 369 CB LYS A 34 16.511 -51.327 17.108 1.00 0.00 C ATOM 370 CG LYS A 34 15.607 -51.829 15.986 1.00 0.00 C ATOM 371 CD LYS A 34 15.789 -53.338 15.825 1.00 0.00 C ATOM 372 CE LYS A 34 14.847 -53.844 14.734 1.00 0.00 C ATOM 373 NZ LYS A 34 15.005 -55.318 14.583 1.00 0.00 N ATOM 0 H LYS A 34 17.341 -49.719 15.428 1.00 0.00 H new ATOM 0 HA LYS A 34 15.260 -49.588 17.324 1.00 0.00 H new ATOM 0 HB2 LYS A 34 17.553 -51.553 16.881 1.00 0.00 H new ATOM 0 HB3 LYS A 34 16.270 -51.837 18.041 1.00 0.00 H new ATOM 0 HG2 LYS A 34 14.566 -51.599 16.212 1.00 0.00 H new ATOM 0 HG3 LYS A 34 15.850 -51.321 15.053 1.00 0.00 H new ATOM 0 HD2 LYS A 34 16.823 -53.566 15.564 1.00 0.00 H new ATOM 0 HD3 LYS A 34 15.579 -53.844 16.767 1.00 0.00 H new ATOM 0 HE2 LYS A 34 13.815 -53.603 14.989 1.00 0.00 H new ATOM 0 HE3 LYS A 34 15.066 -53.346 13.790 1.00 0.00 H new ATOM 0 HZ1 LYS A 34 14.363 -55.662 13.840 1.00 0.00 H new ATOM 0 HZ2 LYS A 34 15.987 -55.537 14.321 1.00 0.00 H new ATOM 0 HZ3 LYS A 34 14.775 -55.786 15.483 1.00 0.00 H new ATOM 387 N GLY A 35 18.320 -49.228 18.515 1.00 0.00 N ATOM 388 CA GLY A 35 19.068 -48.803 19.689 1.00 0.00 C ATOM 389 C GLY A 35 19.257 -47.300 19.726 1.00 0.00 C ATOM 390 O GLY A 35 19.048 -46.608 18.731 1.00 0.00 O ATOM 0 H GLY A 35 18.889 -49.403 17.687 1.00 0.00 H new ATOM 0 HA2 GLY A 35 18.544 -49.125 20.589 1.00 0.00 H new ATOM 0 HA3 GLY A 35 20.042 -49.292 19.695 1.00 0.00 H new ATOM 394 N CYS A 36 19.653 -46.804 20.894 1.00 0.00 N ATOM 395 CA CYS A 36 19.865 -45.380 21.068 1.00 0.00 C ATOM 396 C CYS A 36 20.928 -44.881 20.090 1.00 0.00 C ATOM 397 O CYS A 36 22.028 -45.427 20.021 1.00 0.00 O ATOM 398 CB CYS A 36 20.276 -45.067 22.516 1.00 0.00 C ATOM 399 SG CYS A 36 21.458 -46.301 23.147 1.00 0.00 S ATOM 0 H CYS A 36 19.831 -47.366 21.726 1.00 0.00 H new ATOM 0 HA CYS A 36 18.929 -44.862 20.859 1.00 0.00 H new ATOM 0 HB2 CYS A 36 20.723 -44.074 22.563 1.00 0.00 H new ATOM 0 HB3 CYS A 36 19.391 -45.049 23.152 1.00 0.00 H new ATOM 0 HG CYS A 36 21.588 -46.159 24.433 1.00 0.00 H new ATOM 404 N TRP A 37 20.586 -43.847 19.331 1.00 0.00 N ATOM 405 CA TRP A 37 21.505 -43.284 18.354 1.00 0.00 C ATOM 406 C TRP A 37 22.831 -42.897 19.011 1.00 0.00 C ATOM 407 O TRP A 37 23.887 -43.414 18.643 1.00 0.00 O ATOM 408 CB TRP A 37 20.881 -42.038 17.718 1.00 0.00 C ATOM 409 CG TRP A 37 19.698 -42.399 16.861 1.00 0.00 C ATOM 410 CD1 TRP A 37 19.673 -43.366 15.906 1.00 0.00 C ATOM 411 CD2 TRP A 37 18.360 -41.799 16.858 1.00 0.00 C ATOM 412 NE1 TRP A 37 18.428 -43.373 15.318 1.00 0.00 N ATOM 413 CE2 TRP A 37 17.585 -42.436 15.872 1.00 0.00 C ATOM 414 CE3 TRP A 37 17.749 -40.771 17.604 1.00 0.00 C ATOM 415 CZ2 TRP A 37 16.260 -42.073 15.628 1.00 0.00 C ATOM 416 CZ3 TRP A 37 16.408 -40.406 17.358 1.00 0.00 C ATOM 417 CH2 TRP A 37 15.671 -41.061 16.372 1.00 0.00 C ATOM 0 H TRP A 37 19.679 -43.383 19.374 1.00 0.00 H new ATOM 0 HA TRP A 37 21.696 -44.039 17.592 1.00 0.00 H new ATOM 0 HB2 TRP A 37 20.569 -41.345 18.499 1.00 0.00 H new ATOM 0 HB3 TRP A 37 21.627 -41.522 17.114 1.00 0.00 H new ATOM 0 HD1 TRP A 37 20.494 -44.020 15.651 1.00 0.00 H new ATOM 0 HE1 TRP A 37 18.161 -44.000 14.559 1.00 0.00 H new ATOM 0 HE3 TRP A 37 18.312 -40.258 18.370 1.00 0.00 H new ATOM 0 HZ2 TRP A 37 15.693 -42.579 14.861 1.00 0.00 H new ATOM 0 HZ3 TRP A 37 15.951 -39.616 17.936 1.00 0.00 H new ATOM 0 HH2 TRP A 37 14.644 -40.781 16.188 1.00 0.00 H new ATOM 428 N LYS A 38 22.777 -41.973 19.970 1.00 0.00 N ATOM 429 CA LYS A 38 23.987 -41.519 20.647 1.00 0.00 C ATOM 430 C LYS A 38 24.615 -42.576 21.541 1.00 0.00 C ATOM 431 O LYS A 38 25.838 -42.674 21.633 1.00 0.00 O ATOM 432 CB LYS A 38 23.673 -40.303 21.505 1.00 0.00 C ATOM 433 CG LYS A 38 23.406 -39.108 20.601 1.00 0.00 C ATOM 434 CD LYS A 38 23.202 -37.859 21.452 1.00 0.00 C ATOM 435 CE LYS A 38 23.031 -36.655 20.532 1.00 0.00 C ATOM 436 NZ LYS A 38 22.902 -35.421 21.353 1.00 0.00 N ATOM 0 H LYS A 38 21.917 -41.529 20.292 1.00 0.00 H new ATOM 0 HA LYS A 38 24.701 -41.282 19.858 1.00 0.00 H new ATOM 0 HB2 LYS A 38 22.804 -40.501 22.133 1.00 0.00 H new ATOM 0 HB3 LYS A 38 24.507 -40.089 22.173 1.00 0.00 H new ATOM 0 HG2 LYS A 38 24.242 -38.962 19.917 1.00 0.00 H new ATOM 0 HG3 LYS A 38 22.523 -39.292 19.989 1.00 0.00 H new ATOM 0 HD2 LYS A 38 22.324 -37.975 22.087 1.00 0.00 H new ATOM 0 HD3 LYS A 38 24.056 -37.710 22.113 1.00 0.00 H new ATOM 0 HE2 LYS A 38 23.886 -36.571 19.861 1.00 0.00 H new ATOM 0 HE3 LYS A 38 22.147 -36.783 19.907 1.00 0.00 H new ATOM 0 HZ1 LYS A 38 22.785 -34.598 20.727 1.00 0.00 H new ATOM 0 HZ2 LYS A 38 22.073 -35.503 21.975 1.00 0.00 H new ATOM 0 HZ3 LYS A 38 23.758 -35.298 21.931 1.00 0.00 H new ATOM 450 N CYS A 39 23.778 -43.305 22.258 1.00 0.00 N ATOM 451 CA CYS A 39 24.288 -44.292 23.215 1.00 0.00 C ATOM 452 C CYS A 39 24.402 -45.721 22.649 1.00 0.00 C ATOM 453 O CYS A 39 25.243 -46.498 23.102 1.00 0.00 O ATOM 454 CB CYS A 39 23.438 -44.285 24.501 1.00 0.00 C ATOM 455 SG CYS A 39 21.979 -43.199 24.328 1.00 0.00 S ATOM 0 H CYS A 39 22.761 -43.241 22.204 1.00 0.00 H new ATOM 0 HA CYS A 39 25.308 -43.984 23.444 1.00 0.00 H new ATOM 0 HB2 CYS A 39 23.113 -45.300 24.730 1.00 0.00 H new ATOM 0 HB3 CYS A 39 24.047 -43.948 25.340 1.00 0.00 H new ATOM 0 HG CYS A 39 22.030 -42.258 25.224 1.00 0.00 H new ATOM 460 N GLY A 40 23.584 -46.070 21.666 1.00 0.00 N ATOM 461 CA GLY A 40 23.650 -47.415 21.072 1.00 0.00 C ATOM 462 C GLY A 40 22.666 -48.402 21.723 1.00 0.00 C ATOM 463 O GLY A 40 21.895 -49.062 21.026 1.00 0.00 O ATOM 0 H GLY A 40 22.875 -45.458 21.262 1.00 0.00 H new ATOM 0 HA2 GLY A 40 23.437 -47.347 20.005 1.00 0.00 H new ATOM 0 HA3 GLY A 40 24.664 -47.802 21.171 1.00 0.00 H new ATOM 467 N LYS A 41 22.702 -48.503 23.054 1.00 0.00 N ATOM 468 CA LYS A 41 21.808 -49.417 23.785 1.00 0.00 C ATOM 469 C LYS A 41 20.392 -49.420 23.183 1.00 0.00 C ATOM 470 O LYS A 41 20.108 -48.656 22.265 1.00 0.00 O ATOM 471 CB LYS A 41 21.750 -49.035 25.272 1.00 0.00 C ATOM 472 CG LYS A 41 23.058 -49.418 25.966 1.00 0.00 C ATOM 473 CD LYS A 41 22.927 -49.160 27.466 1.00 0.00 C ATOM 474 CE LYS A 41 24.194 -49.624 28.176 1.00 0.00 C ATOM 475 NZ LYS A 41 24.007 -49.493 29.647 1.00 0.00 N ATOM 0 H LYS A 41 23.335 -47.968 23.649 1.00 0.00 H new ATOM 0 HA LYS A 41 22.215 -50.424 23.692 1.00 0.00 H new ATOM 0 HB2 LYS A 41 21.576 -47.964 25.373 1.00 0.00 H new ATOM 0 HB3 LYS A 41 20.913 -49.541 25.753 1.00 0.00 H new ATOM 0 HG2 LYS A 41 23.286 -50.468 25.784 1.00 0.00 H new ATOM 0 HG3 LYS A 41 23.884 -48.837 25.556 1.00 0.00 H new ATOM 0 HD2 LYS A 41 22.763 -48.098 27.650 1.00 0.00 H new ATOM 0 HD3 LYS A 41 22.061 -49.690 27.862 1.00 0.00 H new ATOM 0 HE2 LYS A 41 24.412 -50.660 27.916 1.00 0.00 H new ATOM 0 HE3 LYS A 41 25.046 -49.027 27.851 1.00 0.00 H new ATOM 0 HZ1 LYS A 41 24.869 -49.808 30.136 1.00 0.00 H new ATOM 0 HZ2 LYS A 41 23.818 -48.499 29.886 1.00 0.00 H new ATOM 0 HZ3 LYS A 41 23.203 -50.080 29.948 1.00 0.00 H new ATOM 489 N GLU A 42 19.509 -50.306 23.681 1.00 0.00 N ATOM 490 CA GLU A 42 18.142 -50.402 23.141 1.00 0.00 C ATOM 491 C GLU A 42 17.065 -50.278 24.221 1.00 0.00 C ATOM 492 O GLU A 42 17.343 -50.368 25.418 1.00 0.00 O ATOM 493 CB GLU A 42 17.965 -51.750 22.437 1.00 0.00 C ATOM 494 CG GLU A 42 18.851 -51.808 21.190 1.00 0.00 C ATOM 495 CD GLU A 42 18.801 -53.198 20.571 1.00 0.00 C ATOM 496 OE1 GLU A 42 18.058 -54.022 21.074 1.00 0.00 O ATOM 497 OE2 GLU A 42 19.505 -53.415 19.598 1.00 0.00 O ATOM 0 H GLU A 42 19.713 -50.954 24.442 1.00 0.00 H new ATOM 0 HA GLU A 42 18.019 -49.570 22.447 1.00 0.00 H new ATOM 0 HB2 GLU A 42 18.225 -52.562 23.116 1.00 0.00 H new ATOM 0 HB3 GLU A 42 16.921 -51.890 22.158 1.00 0.00 H new ATOM 0 HG2 GLU A 42 18.517 -51.067 20.464 1.00 0.00 H new ATOM 0 HG3 GLU A 42 19.878 -51.556 21.453 1.00 0.00 H new ATOM 504 N GLY A 43 15.820 -50.104 23.760 1.00 0.00 N ATOM 505 CA GLY A 43 14.666 -50.004 24.653 1.00 0.00 C ATOM 506 C GLY A 43 14.499 -48.618 25.286 1.00 0.00 C ATOM 507 O GLY A 43 13.974 -48.511 26.395 1.00 0.00 O ATOM 0 H GLY A 43 15.589 -50.030 22.769 1.00 0.00 H new ATOM 0 HA2 GLY A 43 13.763 -50.251 24.095 1.00 0.00 H new ATOM 0 HA3 GLY A 43 14.764 -50.747 25.445 1.00 0.00 H new ATOM 511 N HIS A 44 14.934 -47.561 24.599 1.00 0.00 N ATOM 512 CA HIS A 44 14.797 -46.209 25.161 1.00 0.00 C ATOM 513 C HIS A 44 15.226 -45.128 24.156 1.00 0.00 C ATOM 514 O HIS A 44 15.550 -45.430 23.007 1.00 0.00 O ATOM 515 CB HIS A 44 15.655 -46.102 26.426 1.00 0.00 C ATOM 516 CG HIS A 44 17.094 -46.110 26.016 1.00 0.00 C ATOM 517 ND1 HIS A 44 17.707 -47.259 25.567 1.00 0.00 N ATOM 518 CD2 HIS A 44 18.026 -45.112 25.890 1.00 0.00 C ATOM 519 CE1 HIS A 44 18.944 -46.927 25.180 1.00 0.00 C ATOM 520 NE2 HIS A 44 19.187 -45.626 25.358 1.00 0.00 N ATOM 0 H HIS A 44 15.372 -47.606 23.679 1.00 0.00 H new ATOM 0 HA HIS A 44 13.746 -46.044 25.398 1.00 0.00 H new ATOM 0 HB2 HIS A 44 15.419 -45.187 26.969 1.00 0.00 H new ATOM 0 HB3 HIS A 44 15.447 -46.934 27.098 1.00 0.00 H new ATOM 0 HD1 HIS A 44 17.294 -48.191 25.535 1.00 0.00 H new ATOM 0 HD2 HIS A 44 17.872 -44.079 26.166 1.00 0.00 H new ATOM 0 HE1 HIS A 44 19.659 -47.626 24.773 1.00 0.00 H new ATOM 528 N GLN A 45 15.234 -43.865 24.612 1.00 0.00 N ATOM 529 CA GLN A 45 15.634 -42.730 23.765 1.00 0.00 C ATOM 530 C GLN A 45 17.165 -42.613 23.742 1.00 0.00 C ATOM 531 O GLN A 45 17.866 -43.582 24.020 1.00 0.00 O ATOM 532 CB GLN A 45 15.038 -41.428 24.313 1.00 0.00 C ATOM 533 CG GLN A 45 13.548 -41.613 24.618 1.00 0.00 C ATOM 534 CD GLN A 45 12.814 -42.088 23.366 1.00 0.00 C ATOM 535 OE1 GLN A 45 12.902 -41.450 22.322 1.00 0.00 O ATOM 536 NE2 GLN A 45 12.092 -43.176 23.406 1.00 0.00 N ATOM 0 H GLN A 45 14.968 -43.604 25.562 1.00 0.00 H new ATOM 0 HA GLN A 45 15.263 -42.900 22.754 1.00 0.00 H new ATOM 0 HB2 GLN A 45 15.567 -41.130 25.218 1.00 0.00 H new ATOM 0 HB3 GLN A 45 15.171 -40.625 23.587 1.00 0.00 H new ATOM 0 HG2 GLN A 45 13.420 -42.338 25.422 1.00 0.00 H new ATOM 0 HG3 GLN A 45 13.120 -40.673 24.966 1.00 0.00 H new ATOM 0 HE21 GLN A 45 12.018 -43.707 24.273 1.00 0.00 H new ATOM 0 HE22 GLN A 45 11.602 -43.494 22.570 1.00 0.00 H new ATOM 545 N MET A 46 17.689 -41.433 23.402 1.00 0.00 N ATOM 546 CA MET A 46 19.128 -41.227 23.352 1.00 0.00 C ATOM 547 C MET A 46 19.655 -40.734 24.709 1.00 0.00 C ATOM 548 O MET A 46 20.659 -41.227 25.217 1.00 0.00 O ATOM 549 CB MET A 46 19.452 -40.162 22.297 1.00 0.00 C ATOM 550 CG MET A 46 18.645 -40.396 21.017 1.00 0.00 C ATOM 551 SD MET A 46 18.081 -38.792 20.373 1.00 0.00 S ATOM 552 CE MET A 46 19.538 -38.360 19.383 1.00 0.00 C ATOM 0 H MET A 46 17.136 -40.611 23.159 1.00 0.00 H new ATOM 0 HA MET A 46 19.601 -42.177 23.103 1.00 0.00 H new ATOM 0 HB2 MET A 46 19.231 -39.172 22.695 1.00 0.00 H new ATOM 0 HB3 MET A 46 20.518 -40.183 22.069 1.00 0.00 H new ATOM 0 HG2 MET A 46 19.257 -40.906 20.274 1.00 0.00 H new ATOM 0 HG3 MET A 46 17.791 -41.041 21.223 1.00 0.00 H new ATOM 0 HE1 MET A 46 19.320 -37.479 18.780 1.00 0.00 H new ATOM 0 HE2 MET A 46 20.378 -38.148 20.045 1.00 0.00 H new ATOM 0 HE3 MET A 46 19.793 -39.193 18.729 1.00 0.00 H new ATOM 562 N LYS A 47 18.979 -39.720 25.260 1.00 0.00 N ATOM 563 CA LYS A 47 19.385 -39.105 26.531 1.00 0.00 C ATOM 564 C LYS A 47 19.239 -40.035 27.741 1.00 0.00 C ATOM 565 O LYS A 47 20.100 -40.057 28.624 1.00 0.00 O ATOM 566 CB LYS A 47 18.527 -37.864 26.774 1.00 0.00 C ATOM 567 CG LYS A 47 18.867 -36.767 25.758 1.00 0.00 C ATOM 568 CD LYS A 47 17.984 -35.543 26.028 1.00 0.00 C ATOM 569 CE LYS A 47 18.322 -34.433 25.033 1.00 0.00 C ATOM 570 NZ LYS A 47 17.450 -33.255 25.294 1.00 0.00 N ATOM 0 H LYS A 47 18.145 -39.306 24.845 1.00 0.00 H new ATOM 0 HA LYS A 47 20.444 -38.863 26.437 1.00 0.00 H new ATOM 0 HB2 LYS A 47 17.471 -38.124 26.697 1.00 0.00 H new ATOM 0 HB3 LYS A 47 18.691 -37.494 27.786 1.00 0.00 H new ATOM 0 HG2 LYS A 47 19.920 -36.496 25.836 1.00 0.00 H new ATOM 0 HG3 LYS A 47 18.705 -37.131 24.743 1.00 0.00 H new ATOM 0 HD2 LYS A 47 16.932 -35.815 25.940 1.00 0.00 H new ATOM 0 HD3 LYS A 47 18.138 -35.190 27.048 1.00 0.00 H new ATOM 0 HE2 LYS A 47 19.371 -34.151 25.127 1.00 0.00 H new ATOM 0 HE3 LYS A 47 18.178 -34.788 24.012 1.00 0.00 H new ATOM 0 HZ1 LYS A 47 17.678 -32.498 24.618 1.00 0.00 H new ATOM 0 HZ2 LYS A 47 16.453 -33.530 25.183 1.00 0.00 H new ATOM 0 HZ3 LYS A 47 17.609 -32.913 26.263 1.00 0.00 H new ATOM 584 N ASP A 48 18.129 -40.756 27.802 1.00 0.00 N ATOM 585 CA ASP A 48 17.844 -41.637 28.936 1.00 0.00 C ATOM 586 C ASP A 48 19.001 -42.580 29.256 1.00 0.00 C ATOM 587 O ASP A 48 19.276 -42.860 30.423 1.00 0.00 O ATOM 588 CB ASP A 48 16.606 -42.482 28.622 1.00 0.00 C ATOM 589 CG ASP A 48 16.327 -43.458 29.762 1.00 0.00 C ATOM 590 OD1 ASP A 48 16.048 -43.000 30.855 1.00 0.00 O ATOM 591 OD2 ASP A 48 16.401 -44.654 29.522 1.00 0.00 O ATOM 0 H ASP A 48 17.407 -40.751 27.081 1.00 0.00 H new ATOM 0 HA ASP A 48 17.682 -40.997 29.804 1.00 0.00 H new ATOM 0 HB2 ASP A 48 15.743 -41.833 28.471 1.00 0.00 H new ATOM 0 HB3 ASP A 48 16.759 -43.031 27.693 1.00 0.00 H new ATOM 596 N CYS A 49 19.640 -43.101 28.227 1.00 0.00 N ATOM 597 CA CYS A 49 20.725 -44.053 28.418 1.00 0.00 C ATOM 598 C CYS A 49 22.062 -43.358 28.632 1.00 0.00 C ATOM 599 O CYS A 49 22.330 -42.290 28.083 1.00 0.00 O ATOM 600 CB CYS A 49 20.760 -44.993 27.219 1.00 0.00 C ATOM 601 SG CYS A 49 22.379 -45.775 26.980 1.00 0.00 S ATOM 0 H CYS A 49 19.431 -42.885 27.252 1.00 0.00 H new ATOM 0 HA CYS A 49 20.543 -44.629 29.325 1.00 0.00 H new ATOM 0 HB2 CYS A 49 20.004 -45.767 27.349 1.00 0.00 H new ATOM 0 HB3 CYS A 49 20.495 -44.437 26.320 1.00 0.00 H new ATOM 0 HG CYS A 49 22.859 -46.140 28.132 1.00 0.00 H new ATOM 606 N THR A 50 22.888 -43.991 29.455 1.00 0.00 N ATOM 607 CA THR A 50 24.206 -43.465 29.785 1.00 0.00 C ATOM 608 C THR A 50 25.257 -44.536 29.533 1.00 0.00 C ATOM 609 O THR A 50 25.931 -45.000 30.455 1.00 0.00 O ATOM 610 CB THR A 50 24.253 -43.026 31.255 1.00 0.00 C ATOM 611 OG1 THR A 50 23.446 -43.903 32.036 1.00 0.00 O ATOM 612 CG2 THR A 50 23.742 -41.586 31.382 1.00 0.00 C ATOM 0 H THR A 50 22.666 -44.877 29.909 1.00 0.00 H new ATOM 0 HA THR A 50 24.410 -42.599 29.156 1.00 0.00 H new ATOM 0 HB THR A 50 25.281 -43.068 31.616 1.00 0.00 H new ATOM 0 HG1 THR A 50 23.476 -43.625 32.975 1.00 0.00 H new ATOM 0 HG21 THR A 50 23.777 -41.278 32.427 1.00 0.00 H new ATOM 0 HG22 THR A 50 24.371 -40.923 30.787 1.00 0.00 H new ATOM 0 HG23 THR A 50 22.715 -41.531 31.022 1.00 0.00 H new