USER MOD reduce.3.24.130724 H: found=0, std=0, add=342, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 343 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 29 SER OG : rot 104:sc= 1 USER MOD Set 1.2: A 35 LYS NZ :NH3+ 155:sc= 0.129 (180deg=-1.14!) USER MOD Set 2.1: A 11 THR OG1 : rot -78:sc= 0.765 USER MOD Set 2.2: A 16 TYR OH : rot 180:sc= 0.613 USER MOD Single : A 5 THR OG1 : rot 175:sc= -0.26 USER MOD Single : A 6 ASN : amide:sc= -3.66! C(o=-3.7!,f=-11!) USER MOD Single : A 12 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 15 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 18 SER OG : rot 80:sc= 1.19 USER MOD Single : A 22 THR OG1 : rot 104:sc= 0.775 USER MOD Single : A 33 ASN : amide:sc= -4.64 K(o=-4.6,f=-3.2!) USER MOD Single : A 40 ASN : amide:sc= -0.543 K(o=-0.54,f=-4!) USER MOD Single : A 47 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 15 N ARG A 2 10.511 5.031 -13.117 1.00 0.00 N ATOM 16 CA ARG A 2 10.564 3.781 -12.294 1.00 0.00 C ATOM 17 C ARG A 2 9.254 3.608 -11.519 1.00 0.00 C ATOM 18 O ARG A 2 8.486 4.541 -11.375 1.00 0.00 O ATOM 19 CB ARG A 2 11.747 3.879 -11.310 1.00 0.00 C ATOM 20 CG ARG A 2 13.044 3.353 -11.982 1.00 0.00 C ATOM 21 CD ARG A 2 14.166 4.395 -11.851 1.00 0.00 C ATOM 22 NE ARG A 2 13.809 5.583 -12.684 1.00 0.00 N ATOM 23 CZ ARG A 2 13.977 6.786 -12.203 1.00 0.00 C ATOM 24 NH1 ARG A 2 15.191 7.228 -12.021 1.00 0.00 N ATOM 25 NH2 ARG A 2 12.924 7.502 -11.923 1.00 0.00 N ATOM 0 HA ARG A 2 10.699 2.919 -12.947 1.00 0.00 H new ATOM 0 HB2 ARG A 2 11.885 4.914 -10.996 1.00 0.00 H new ATOM 0 HB3 ARG A 2 11.532 3.299 -10.412 1.00 0.00 H new ATOM 0 HG2 ARG A 2 13.350 2.417 -11.516 1.00 0.00 H new ATOM 0 HG3 ARG A 2 12.857 3.139 -13.034 1.00 0.00 H new ATOM 0 HD2 ARG A 2 14.292 4.687 -10.808 1.00 0.00 H new ATOM 0 HD3 ARG A 2 15.115 3.973 -12.180 1.00 0.00 H new ATOM 0 HE ARG A 2 13.436 5.455 -13.625 1.00 0.00 H new ATOM 0 HH11 ARG A 2 15.989 6.637 -12.253 1.00 0.00 H new ATOM 0 HH12 ARG A 2 15.342 8.165 -11.646 1.00 0.00 H new ATOM 0 HH21 ARG A 2 11.991 7.120 -12.080 1.00 0.00 H new ATOM 0 HH22 ARG A 2 13.033 8.444 -11.547 1.00 0.00 H new ATOM 39 N ILE A 3 9.049 2.404 -11.046 1.00 0.00 N ATOM 40 CA ILE A 3 7.823 2.064 -10.265 1.00 0.00 C ATOM 41 C ILE A 3 7.900 2.706 -8.863 1.00 0.00 C ATOM 42 O ILE A 3 8.245 2.076 -7.880 1.00 0.00 O ATOM 43 CB ILE A 3 7.736 0.496 -10.211 1.00 0.00 C ATOM 44 CG1 ILE A 3 6.552 0.012 -9.330 1.00 0.00 C ATOM 45 CG2 ILE A 3 9.057 -0.125 -9.686 1.00 0.00 C ATOM 46 CD1 ILE A 3 5.233 0.582 -9.867 1.00 0.00 C ATOM 0 H ILE A 3 9.696 1.626 -11.172 1.00 0.00 H new ATOM 0 HA ILE A 3 6.919 2.457 -10.730 1.00 0.00 H new ATOM 0 HB ILE A 3 7.566 0.160 -11.234 1.00 0.00 H new ATOM 0 HG12 ILE A 3 6.512 -1.077 -9.326 1.00 0.00 H new ATOM 0 HG13 ILE A 3 6.702 0.330 -8.298 1.00 0.00 H new ATOM 0 HG21 ILE A 3 8.964 -1.211 -9.661 1.00 0.00 H new ATOM 0 HG22 ILE A 3 9.878 0.154 -10.347 1.00 0.00 H new ATOM 0 HG23 ILE A 3 9.259 0.245 -8.681 1.00 0.00 H new ATOM 0 HD11 ILE A 3 4.408 0.238 -9.244 1.00 0.00 H new ATOM 0 HD12 ILE A 3 5.273 1.671 -9.848 1.00 0.00 H new ATOM 0 HD13 ILE A 3 5.080 0.242 -10.891 1.00 0.00 H new ATOM 58 N CYS A 4 7.569 3.973 -8.832 1.00 0.00 N ATOM 59 CA CYS A 4 7.591 4.740 -7.553 1.00 0.00 C ATOM 60 C CYS A 4 6.245 4.660 -6.822 1.00 0.00 C ATOM 61 O CYS A 4 5.727 5.629 -6.299 1.00 0.00 O ATOM 62 CB CYS A 4 7.983 6.197 -7.901 1.00 0.00 C ATOM 63 SG CYS A 4 9.766 6.487 -7.833 1.00 0.00 S ATOM 0 H CYS A 4 7.282 4.512 -9.649 1.00 0.00 H new ATOM 0 HA CYS A 4 8.319 4.313 -6.863 1.00 0.00 H new ATOM 0 HB2 CYS A 4 7.620 6.436 -8.901 1.00 0.00 H new ATOM 0 HB3 CYS A 4 7.484 6.876 -7.210 1.00 0.00 H new ATOM 68 N THR A 5 5.727 3.459 -6.817 1.00 0.00 N ATOM 69 CA THR A 5 4.421 3.170 -6.152 1.00 0.00 C ATOM 70 C THR A 5 4.654 3.130 -4.634 1.00 0.00 C ATOM 71 O THR A 5 5.783 3.095 -4.189 1.00 0.00 O ATOM 72 CB THR A 5 3.904 1.809 -6.673 1.00 0.00 C ATOM 73 OG1 THR A 5 2.718 1.542 -5.933 1.00 0.00 O ATOM 74 CG2 THR A 5 4.867 0.660 -6.299 1.00 0.00 C ATOM 0 H THR A 5 6.164 2.649 -7.256 1.00 0.00 H new ATOM 0 HA THR A 5 3.678 3.936 -6.373 1.00 0.00 H new ATOM 0 HB THR A 5 3.782 1.859 -7.755 1.00 0.00 H new ATOM 0 HG1 THR A 5 2.296 0.726 -6.275 1.00 0.00 H new ATOM 0 HG21 THR A 5 4.474 -0.283 -6.680 1.00 0.00 H new ATOM 0 HG22 THR A 5 5.847 0.849 -6.738 1.00 0.00 H new ATOM 0 HG23 THR A 5 4.961 0.602 -5.215 1.00 0.00 H new ATOM 82 N ASN A 6 3.579 3.138 -3.892 1.00 0.00 N ATOM 83 CA ASN A 6 3.674 3.100 -2.403 1.00 0.00 C ATOM 84 C ASN A 6 2.459 2.358 -1.833 1.00 0.00 C ATOM 85 O ASN A 6 1.353 2.488 -2.321 1.00 0.00 O ATOM 86 CB ASN A 6 3.731 4.560 -1.856 1.00 0.00 C ATOM 87 CG ASN A 6 2.560 5.422 -2.369 1.00 0.00 C ATOM 88 OD1 ASN A 6 1.724 4.982 -3.133 1.00 0.00 O ATOM 89 ND2 ASN A 6 2.456 6.663 -1.979 1.00 0.00 N ATOM 0 H ASN A 6 2.628 3.170 -4.258 1.00 0.00 H new ATOM 0 HA ASN A 6 4.578 2.573 -2.099 1.00 0.00 H new ATOM 0 HB2 ASN A 6 3.714 4.539 -0.766 1.00 0.00 H new ATOM 0 HB3 ASN A 6 4.674 5.020 -2.151 1.00 0.00 H new ATOM 0 HD21 ASN A 6 1.685 7.240 -2.315 1.00 0.00 H new ATOM 0 HD22 ASN A 6 3.145 7.056 -1.338 1.00 0.00 H new ATOM 96 N CYS A 7 2.716 1.592 -0.803 1.00 0.00 N ATOM 97 CA CYS A 7 1.647 0.801 -0.125 1.00 0.00 C ATOM 98 C CYS A 7 0.498 1.695 0.378 1.00 0.00 C ATOM 99 O CYS A 7 -0.618 1.241 0.554 1.00 0.00 O ATOM 100 CB CYS A 7 2.303 0.061 1.042 1.00 0.00 C ATOM 101 SG CYS A 7 1.250 -0.361 2.453 1.00 0.00 S ATOM 0 H CYS A 7 3.644 1.480 -0.395 1.00 0.00 H new ATOM 0 HA CYS A 7 1.202 0.102 -0.833 1.00 0.00 H new ATOM 0 HB2 CYS A 7 2.736 -0.862 0.656 1.00 0.00 H new ATOM 0 HB3 CYS A 7 3.129 0.672 1.408 1.00 0.00 H new ATOM 106 N CYS A 8 0.823 2.946 0.585 1.00 0.00 N ATOM 107 CA CYS A 8 -0.164 3.951 1.074 1.00 0.00 C ATOM 108 C CYS A 8 -1.137 4.343 -0.041 1.00 0.00 C ATOM 109 O CYS A 8 -2.324 4.107 0.071 1.00 0.00 O ATOM 110 CB CYS A 8 0.625 5.167 1.562 1.00 0.00 C ATOM 111 SG CYS A 8 -0.257 6.574 2.276 1.00 0.00 S ATOM 0 H CYS A 8 1.759 3.321 0.430 1.00 0.00 H new ATOM 0 HA CYS A 8 -0.761 3.536 1.886 1.00 0.00 H new ATOM 0 HB2 CYS A 8 1.338 4.816 2.308 1.00 0.00 H new ATOM 0 HB3 CYS A 8 1.205 5.540 0.718 1.00 0.00 H new ATOM 116 N ALA A 9 -0.592 4.926 -1.080 1.00 0.00 N ATOM 117 CA ALA A 9 -1.428 5.366 -2.241 1.00 0.00 C ATOM 118 C ALA A 9 -1.576 4.224 -3.262 1.00 0.00 C ATOM 119 O ALA A 9 -1.138 4.302 -4.394 1.00 0.00 O ATOM 120 CB ALA A 9 -0.762 6.614 -2.877 1.00 0.00 C ATOM 0 H ALA A 9 0.405 5.118 -1.175 1.00 0.00 H new ATOM 0 HA ALA A 9 -2.432 5.626 -1.906 1.00 0.00 H new ATOM 0 HB1 ALA A 9 -1.357 6.951 -3.726 1.00 0.00 H new ATOM 0 HB2 ALA A 9 -0.702 7.412 -2.137 1.00 0.00 H new ATOM 0 HB3 ALA A 9 0.242 6.358 -3.216 1.00 0.00 H new ATOM 126 N GLY A 10 -2.209 3.179 -2.790 1.00 0.00 N ATOM 127 CA GLY A 10 -2.459 1.963 -3.622 1.00 0.00 C ATOM 128 C GLY A 10 -3.879 2.003 -4.212 1.00 0.00 C ATOM 129 O GLY A 10 -4.370 3.061 -4.558 1.00 0.00 O ATOM 0 H GLY A 10 -2.572 3.118 -1.839 1.00 0.00 H new ATOM 0 HA2 GLY A 10 -1.725 1.907 -4.426 1.00 0.00 H new ATOM 0 HA3 GLY A 10 -2.335 1.067 -3.014 1.00 0.00 H new ATOM 133 N THR A 11 -4.491 0.848 -4.305 1.00 0.00 N ATOM 134 CA THR A 11 -5.879 0.734 -4.861 1.00 0.00 C ATOM 135 C THR A 11 -6.746 -0.208 -4.026 1.00 0.00 C ATOM 136 O THR A 11 -6.568 -1.408 -4.060 1.00 0.00 O ATOM 137 CB THR A 11 -5.822 0.214 -6.329 1.00 0.00 C ATOM 138 OG1 THR A 11 -4.886 -0.854 -6.345 1.00 0.00 O ATOM 139 CG2 THR A 11 -5.224 1.276 -7.267 1.00 0.00 C ATOM 0 H THR A 11 -4.080 -0.039 -4.014 1.00 0.00 H new ATOM 0 HA THR A 11 -6.328 1.727 -4.833 1.00 0.00 H new ATOM 0 HB THR A 11 -6.828 -0.057 -6.648 1.00 0.00 H new ATOM 0 HG1 THR A 11 -3.976 -0.491 -6.340 1.00 0.00 H new ATOM 0 HG21 THR A 11 -5.196 0.888 -8.285 1.00 0.00 H new ATOM 0 HG22 THR A 11 -5.840 2.175 -7.239 1.00 0.00 H new ATOM 0 HG23 THR A 11 -4.212 1.519 -6.943 1.00 0.00 H new ATOM 147 N LYS A 12 -7.658 0.392 -3.300 1.00 0.00 N ATOM 148 CA LYS A 12 -8.612 -0.358 -2.418 1.00 0.00 C ATOM 149 C LYS A 12 -9.284 -1.499 -3.194 1.00 0.00 C ATOM 150 O LYS A 12 -10.266 -1.303 -3.885 1.00 0.00 O ATOM 151 CB LYS A 12 -9.676 0.634 -1.892 1.00 0.00 C ATOM 152 CG LYS A 12 -9.055 1.539 -0.796 1.00 0.00 C ATOM 153 CD LYS A 12 -9.978 1.620 0.438 1.00 0.00 C ATOM 154 CE LYS A 12 -11.123 2.610 0.160 1.00 0.00 C ATOM 155 NZ LYS A 12 -12.113 2.563 1.272 1.00 0.00 N ATOM 0 H LYS A 12 -7.785 1.404 -3.281 1.00 0.00 H new ATOM 0 HA LYS A 12 -8.069 -0.799 -1.582 1.00 0.00 H new ATOM 0 HB2 LYS A 12 -10.052 1.246 -2.712 1.00 0.00 H new ATOM 0 HB3 LYS A 12 -10.527 0.087 -1.486 1.00 0.00 H new ATOM 0 HG2 LYS A 12 -8.082 1.146 -0.502 1.00 0.00 H new ATOM 0 HG3 LYS A 12 -8.887 2.539 -1.196 1.00 0.00 H new ATOM 0 HD2 LYS A 12 -10.383 0.634 0.667 1.00 0.00 H new ATOM 0 HD3 LYS A 12 -9.409 1.942 1.310 1.00 0.00 H new ATOM 0 HE2 LYS A 12 -10.726 3.620 0.057 1.00 0.00 H new ATOM 0 HE3 LYS A 12 -11.610 2.361 -0.783 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 -12.884 3.234 1.079 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 -12.502 1.602 1.350 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 -11.645 2.821 2.164 1.00 0.00 H new ATOM 169 N GLY A 13 -8.705 -2.662 -3.040 1.00 0.00 N ATOM 170 CA GLY A 13 -9.227 -3.881 -3.726 1.00 0.00 C ATOM 171 C GLY A 13 -8.098 -4.837 -4.126 1.00 0.00 C ATOM 172 O GLY A 13 -8.326 -6.027 -4.214 1.00 0.00 O ATOM 0 H GLY A 13 -7.881 -2.820 -2.460 1.00 0.00 H new ATOM 0 HA2 GLY A 13 -9.925 -4.398 -3.067 1.00 0.00 H new ATOM 0 HA3 GLY A 13 -9.786 -3.587 -4.614 1.00 0.00 H new ATOM 176 N CYS A 14 -6.921 -4.301 -4.359 1.00 0.00 N ATOM 177 CA CYS A 14 -5.760 -5.160 -4.757 1.00 0.00 C ATOM 178 C CYS A 14 -4.682 -5.224 -3.671 1.00 0.00 C ATOM 179 O CYS A 14 -4.372 -4.240 -3.026 1.00 0.00 O ATOM 180 CB CYS A 14 -5.176 -4.598 -6.054 1.00 0.00 C ATOM 181 SG CYS A 14 -6.254 -4.712 -7.503 1.00 0.00 S ATOM 0 H CYS A 14 -6.715 -3.304 -4.290 1.00 0.00 H new ATOM 0 HA CYS A 14 -6.113 -6.181 -4.901 1.00 0.00 H new ATOM 0 HB2 CYS A 14 -4.920 -3.551 -5.894 1.00 0.00 H new ATOM 0 HB3 CYS A 14 -4.246 -5.123 -6.272 1.00 0.00 H new ATOM 186 N LYS A 15 -4.153 -6.414 -3.520 1.00 0.00 N ATOM 187 CA LYS A 15 -3.086 -6.680 -2.509 1.00 0.00 C ATOM 188 C LYS A 15 -1.711 -6.439 -3.150 1.00 0.00 C ATOM 189 O LYS A 15 -1.188 -7.299 -3.832 1.00 0.00 O ATOM 190 CB LYS A 15 -3.228 -8.147 -2.033 1.00 0.00 C ATOM 191 CG LYS A 15 -4.691 -8.416 -1.596 1.00 0.00 C ATOM 192 CD LYS A 15 -4.735 -9.637 -0.657 1.00 0.00 C ATOM 193 CE LYS A 15 -6.187 -9.885 -0.208 1.00 0.00 C ATOM 194 NZ LYS A 15 -6.200 -10.697 1.042 1.00 0.00 N ATOM 0 H LYS A 15 -4.424 -7.230 -4.069 1.00 0.00 H new ATOM 0 HA LYS A 15 -3.183 -6.013 -1.652 1.00 0.00 H new ATOM 0 HB2 LYS A 15 -2.947 -8.829 -2.836 1.00 0.00 H new ATOM 0 HB3 LYS A 15 -2.549 -8.337 -1.202 1.00 0.00 H new ATOM 0 HG2 LYS A 15 -5.096 -7.540 -1.089 1.00 0.00 H new ATOM 0 HG3 LYS A 15 -5.315 -8.595 -2.471 1.00 0.00 H new ATOM 0 HD2 LYS A 15 -4.346 -10.517 -1.169 1.00 0.00 H new ATOM 0 HD3 LYS A 15 -4.099 -9.465 0.211 1.00 0.00 H new ATOM 0 HE2 LYS A 15 -6.692 -8.934 -0.039 1.00 0.00 H new ATOM 0 HE3 LYS A 15 -6.737 -10.403 -0.994 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 -7.183 -10.861 1.339 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 -5.734 -11.610 0.867 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 -5.692 -10.187 1.792 1.00 0.00 H new ATOM 208 N TYR A 16 -1.165 -5.272 -2.913 1.00 0.00 N ATOM 209 CA TYR A 16 0.175 -4.917 -3.484 1.00 0.00 C ATOM 210 C TYR A 16 1.204 -5.963 -3.049 1.00 0.00 C ATOM 211 O TYR A 16 1.371 -6.226 -1.877 1.00 0.00 O ATOM 212 CB TYR A 16 0.564 -3.507 -2.984 1.00 0.00 C ATOM 213 CG TYR A 16 -0.166 -2.496 -3.881 1.00 0.00 C ATOM 214 CD1 TYR A 16 -1.543 -2.388 -3.829 1.00 0.00 C ATOM 215 CD2 TYR A 16 0.533 -1.691 -4.759 1.00 0.00 C ATOM 216 CE1 TYR A 16 -2.204 -1.497 -4.639 1.00 0.00 C ATOM 217 CE2 TYR A 16 -0.132 -0.795 -5.571 1.00 0.00 C ATOM 218 CZ TYR A 16 -1.506 -0.693 -5.516 1.00 0.00 C ATOM 219 OH TYR A 16 -2.176 0.198 -6.327 1.00 0.00 O ATOM 0 H TYR A 16 -1.593 -4.542 -2.343 1.00 0.00 H new ATOM 0 HA TYR A 16 0.142 -4.908 -4.573 1.00 0.00 H new ATOM 0 HB2 TYR A 16 0.277 -3.375 -1.941 1.00 0.00 H new ATOM 0 HB3 TYR A 16 1.643 -3.362 -3.038 1.00 0.00 H new ATOM 0 HD1 TYR A 16 -2.104 -3.009 -3.146 1.00 0.00 H new ATOM 0 HD2 TYR A 16 1.609 -1.763 -4.811 1.00 0.00 H new ATOM 0 HE1 TYR A 16 -3.280 -1.425 -4.589 1.00 0.00 H new ATOM 0 HE2 TYR A 16 0.426 -0.171 -6.253 1.00 0.00 H new ATOM 0 HH TYR A 16 -1.531 0.685 -6.881 1.00 0.00 H new ATOM 229 N PHE A 17 1.857 -6.518 -4.033 1.00 0.00 N ATOM 230 CA PHE A 17 2.894 -7.566 -3.821 1.00 0.00 C ATOM 231 C PHE A 17 4.148 -7.308 -4.670 1.00 0.00 C ATOM 232 O PHE A 17 4.100 -6.644 -5.690 1.00 0.00 O ATOM 233 CB PHE A 17 2.161 -8.890 -4.147 1.00 0.00 C ATOM 234 CG PHE A 17 3.047 -9.985 -4.742 1.00 0.00 C ATOM 235 CD1 PHE A 17 3.518 -9.845 -6.032 1.00 0.00 C ATOM 236 CD2 PHE A 17 3.372 -11.117 -4.023 1.00 0.00 C ATOM 237 CE1 PHE A 17 4.299 -10.819 -6.596 1.00 0.00 C ATOM 238 CE2 PHE A 17 4.156 -12.095 -4.587 1.00 0.00 C ATOM 239 CZ PHE A 17 4.620 -11.943 -5.877 1.00 0.00 C ATOM 0 H PHE A 17 1.707 -6.277 -5.013 1.00 0.00 H new ATOM 0 HA PHE A 17 3.290 -7.584 -2.806 1.00 0.00 H new ATOM 0 HB2 PHE A 17 1.703 -9.269 -3.234 1.00 0.00 H new ATOM 0 HB3 PHE A 17 1.351 -8.678 -4.845 1.00 0.00 H new ATOM 0 HD1 PHE A 17 3.269 -8.961 -6.601 1.00 0.00 H new ATOM 0 HD2 PHE A 17 3.009 -11.235 -3.013 1.00 0.00 H new ATOM 0 HE1 PHE A 17 4.662 -10.702 -7.606 1.00 0.00 H new ATOM 0 HE2 PHE A 17 4.408 -12.980 -4.022 1.00 0.00 H new ATOM 0 HZ PHE A 17 5.237 -12.710 -6.322 1.00 0.00 H new ATOM 249 N SER A 18 5.230 -7.879 -4.196 1.00 0.00 N ATOM 250 CA SER A 18 6.566 -7.755 -4.854 1.00 0.00 C ATOM 251 C SER A 18 6.985 -9.033 -5.615 1.00 0.00 C ATOM 252 O SER A 18 6.949 -10.133 -5.092 1.00 0.00 O ATOM 253 CB SER A 18 7.592 -7.412 -3.754 1.00 0.00 C ATOM 254 OG SER A 18 8.866 -7.591 -4.354 1.00 0.00 O ATOM 0 H SER A 18 5.239 -8.446 -3.348 1.00 0.00 H new ATOM 0 HA SER A 18 6.518 -6.970 -5.609 1.00 0.00 H new ATOM 0 HB2 SER A 18 7.464 -6.388 -3.403 1.00 0.00 H new ATOM 0 HB3 SER A 18 7.471 -8.063 -2.888 1.00 0.00 H new ATOM 0 HG SER A 18 9.083 -6.807 -4.901 1.00 0.00 H new ATOM 260 N ASP A 19 7.385 -8.780 -6.836 1.00 0.00 N ATOM 261 CA ASP A 19 7.850 -9.812 -7.824 1.00 0.00 C ATOM 262 C ASP A 19 8.725 -10.959 -7.299 1.00 0.00 C ATOM 263 O ASP A 19 8.698 -12.034 -7.867 1.00 0.00 O ATOM 264 CB ASP A 19 8.640 -9.110 -8.941 1.00 0.00 C ATOM 265 CG ASP A 19 9.769 -8.273 -8.297 1.00 0.00 C ATOM 266 OD1 ASP A 19 9.484 -7.141 -7.940 1.00 0.00 O ATOM 267 OD2 ASP A 19 10.856 -8.820 -8.194 1.00 0.00 O ATOM 0 H ASP A 19 7.410 -7.833 -7.214 1.00 0.00 H new ATOM 0 HA ASP A 19 6.924 -10.286 -8.151 1.00 0.00 H new ATOM 0 HB2 ASP A 19 9.059 -9.846 -9.627 1.00 0.00 H new ATOM 0 HB3 ASP A 19 7.980 -8.469 -9.525 1.00 0.00 H new ATOM 272 N ASP A 20 9.469 -10.715 -6.248 1.00 0.00 N ATOM 273 CA ASP A 20 10.352 -11.794 -5.692 1.00 0.00 C ATOM 274 C ASP A 20 9.564 -13.065 -5.340 1.00 0.00 C ATOM 275 O ASP A 20 10.102 -14.156 -5.363 1.00 0.00 O ATOM 276 CB ASP A 20 11.061 -11.258 -4.433 1.00 0.00 C ATOM 277 CG ASP A 20 10.065 -11.204 -3.261 1.00 0.00 C ATOM 278 OD1 ASP A 20 9.283 -10.273 -3.286 1.00 0.00 O ATOM 279 OD2 ASP A 20 10.149 -12.091 -2.427 1.00 0.00 O ATOM 0 H ASP A 20 9.505 -9.824 -5.753 1.00 0.00 H new ATOM 0 HA ASP A 20 11.079 -12.065 -6.458 1.00 0.00 H new ATOM 0 HB2 ASP A 20 11.904 -11.900 -4.177 1.00 0.00 H new ATOM 0 HB3 ASP A 20 11.464 -10.264 -4.626 1.00 0.00 H new ATOM 284 N GLY A 21 8.310 -12.860 -5.027 1.00 0.00 N ATOM 285 CA GLY A 21 7.399 -13.978 -4.656 1.00 0.00 C ATOM 286 C GLY A 21 6.936 -13.742 -3.222 1.00 0.00 C ATOM 287 O GLY A 21 6.741 -14.685 -2.480 1.00 0.00 O ATOM 0 H GLY A 21 7.871 -11.939 -5.014 1.00 0.00 H new ATOM 0 HA2 GLY A 21 6.545 -14.016 -5.332 1.00 0.00 H new ATOM 0 HA3 GLY A 21 7.914 -14.935 -4.739 1.00 0.00 H new ATOM 291 N THR A 22 6.777 -12.485 -2.875 1.00 0.00 N ATOM 292 CA THR A 22 6.330 -12.135 -1.496 1.00 0.00 C ATOM 293 C THR A 22 5.386 -10.931 -1.510 1.00 0.00 C ATOM 294 O THR A 22 5.595 -9.962 -2.211 1.00 0.00 O ATOM 295 CB THR A 22 7.565 -11.816 -0.652 1.00 0.00 C ATOM 296 OG1 THR A 22 8.280 -13.042 -0.571 1.00 0.00 O ATOM 297 CG2 THR A 22 7.213 -11.477 0.812 1.00 0.00 C ATOM 0 H THR A 22 6.939 -11.689 -3.491 1.00 0.00 H new ATOM 0 HA THR A 22 5.786 -12.979 -1.072 1.00 0.00 H new ATOM 0 HB THR A 22 8.092 -10.974 -1.101 1.00 0.00 H new ATOM 0 HG1 THR A 22 9.049 -13.013 -1.178 1.00 0.00 H new ATOM 0 HG21 THR A 22 8.127 -11.259 1.365 1.00 0.00 H new ATOM 0 HG22 THR A 22 6.558 -10.606 0.836 1.00 0.00 H new ATOM 0 HG23 THR A 22 6.706 -12.326 1.270 1.00 0.00 H new ATOM 305 N PHE A 23 4.358 -11.047 -0.714 1.00 0.00 N ATOM 306 CA PHE A 23 3.335 -9.971 -0.594 1.00 0.00 C ATOM 307 C PHE A 23 3.966 -8.769 0.130 1.00 0.00 C ATOM 308 O PHE A 23 4.877 -8.934 0.918 1.00 0.00 O ATOM 309 CB PHE A 23 2.169 -10.608 0.161 1.00 0.00 C ATOM 310 CG PHE A 23 1.223 -9.559 0.751 1.00 0.00 C ATOM 311 CD1 PHE A 23 0.432 -8.790 -0.079 1.00 0.00 C ATOM 312 CD2 PHE A 23 1.149 -9.375 2.120 1.00 0.00 C ATOM 313 CE1 PHE A 23 -0.421 -7.853 0.452 1.00 0.00 C ATOM 314 CE2 PHE A 23 0.294 -8.436 2.651 1.00 0.00 C ATOM 315 CZ PHE A 23 -0.491 -7.675 1.817 1.00 0.00 C ATOM 0 H PHE A 23 4.181 -11.863 -0.128 1.00 0.00 H new ATOM 0 HA PHE A 23 2.975 -9.585 -1.548 1.00 0.00 H new ATOM 0 HB2 PHE A 23 1.613 -11.258 -0.514 1.00 0.00 H new ATOM 0 HB3 PHE A 23 2.557 -11.237 0.962 1.00 0.00 H new ATOM 0 HD1 PHE A 23 0.484 -8.925 -1.149 1.00 0.00 H new ATOM 0 HD2 PHE A 23 1.766 -9.972 2.776 1.00 0.00 H new ATOM 0 HE1 PHE A 23 -1.038 -7.254 -0.202 1.00 0.00 H new ATOM 0 HE2 PHE A 23 0.240 -8.297 3.721 1.00 0.00 H new ATOM 0 HZ PHE A 23 -1.163 -6.938 2.232 1.00 0.00 H new ATOM 325 N VAL A 24 3.457 -7.597 -0.159 1.00 0.00 N ATOM 326 CA VAL A 24 3.980 -6.342 0.465 1.00 0.00 C ATOM 327 C VAL A 24 2.955 -5.715 1.425 1.00 0.00 C ATOM 328 O VAL A 24 3.233 -5.550 2.597 1.00 0.00 O ATOM 329 CB VAL A 24 4.347 -5.384 -0.709 1.00 0.00 C ATOM 330 CG1 VAL A 24 4.876 -4.042 -0.187 1.00 0.00 C ATOM 331 CG2 VAL A 24 5.449 -6.036 -1.577 1.00 0.00 C ATOM 0 H VAL A 24 2.687 -7.455 -0.813 1.00 0.00 H new ATOM 0 HA VAL A 24 4.857 -6.548 1.078 1.00 0.00 H new ATOM 0 HB VAL A 24 3.444 -5.207 -1.294 1.00 0.00 H new ATOM 0 HG11 VAL A 24 5.123 -3.396 -1.029 1.00 0.00 H new ATOM 0 HG12 VAL A 24 4.112 -3.563 0.426 1.00 0.00 H new ATOM 0 HG13 VAL A 24 5.769 -4.212 0.414 1.00 0.00 H new ATOM 0 HG21 VAL A 24 5.708 -5.368 -2.399 1.00 0.00 H new ATOM 0 HG22 VAL A 24 6.333 -6.219 -0.966 1.00 0.00 H new ATOM 0 HG23 VAL A 24 5.084 -6.981 -1.979 1.00 0.00 H new ATOM 341 N CYS A 25 1.802 -5.391 0.896 1.00 0.00 N ATOM 342 CA CYS A 25 0.701 -4.769 1.701 1.00 0.00 C ATOM 343 C CYS A 25 -0.563 -4.582 0.854 1.00 0.00 C ATOM 344 O CYS A 25 -0.575 -4.884 -0.323 1.00 0.00 O ATOM 345 CB CYS A 25 1.131 -3.396 2.242 1.00 0.00 C ATOM 346 SG CYS A 25 0.169 -1.930 1.787 1.00 0.00 S ATOM 0 H CYS A 25 1.570 -5.535 -0.087 1.00 0.00 H new ATOM 0 HA CYS A 25 0.488 -5.444 2.530 1.00 0.00 H new ATOM 0 HB2 CYS A 25 1.139 -3.459 3.330 1.00 0.00 H new ATOM 0 HB3 CYS A 25 2.160 -3.225 1.925 1.00 0.00 H new ATOM 351 N GLU A 26 -1.591 -4.082 1.490 1.00 0.00 N ATOM 352 CA GLU A 26 -2.896 -3.838 0.797 1.00 0.00 C ATOM 353 C GLU A 26 -3.025 -2.358 0.406 1.00 0.00 C ATOM 354 O GLU A 26 -2.812 -1.487 1.228 1.00 0.00 O ATOM 355 CB GLU A 26 -4.060 -4.230 1.750 1.00 0.00 C ATOM 356 CG GLU A 26 -4.993 -5.260 1.064 1.00 0.00 C ATOM 357 CD GLU A 26 -4.464 -6.688 1.296 1.00 0.00 C ATOM 358 OE1 GLU A 26 -3.346 -6.926 0.868 1.00 0.00 O ATOM 359 OE2 GLU A 26 -5.198 -7.466 1.882 1.00 0.00 O ATOM 0 H GLU A 26 -1.583 -3.827 2.478 1.00 0.00 H new ATOM 0 HA GLU A 26 -2.939 -4.443 -0.109 1.00 0.00 H new ATOM 0 HB2 GLU A 26 -3.658 -4.650 2.672 1.00 0.00 H new ATOM 0 HB3 GLU A 26 -4.628 -3.342 2.026 1.00 0.00 H new ATOM 0 HG2 GLU A 26 -6.004 -5.169 1.462 1.00 0.00 H new ATOM 0 HG3 GLU A 26 -5.052 -5.054 -0.005 1.00 0.00 H new ATOM 366 N GLY A 27 -3.368 -2.118 -0.837 1.00 0.00 N ATOM 367 CA GLY A 27 -3.529 -0.710 -1.324 1.00 0.00 C ATOM 368 C GLY A 27 -4.786 -0.166 -0.636 1.00 0.00 C ATOM 369 O GLY A 27 -5.880 -0.555 -0.992 1.00 0.00 O ATOM 0 H GLY A 27 -3.544 -2.838 -1.538 1.00 0.00 H new ATOM 0 HA2 GLY A 27 -2.656 -0.108 -1.073 1.00 0.00 H new ATOM 0 HA3 GLY A 27 -3.635 -0.682 -2.409 1.00 0.00 H new ATOM 373 N GLU A 28 -4.587 0.708 0.319 1.00 0.00 N ATOM 374 CA GLU A 28 -5.728 1.310 1.084 1.00 0.00 C ATOM 375 C GLU A 28 -6.231 2.680 0.583 1.00 0.00 C ATOM 376 O GLU A 28 -6.984 3.341 1.272 1.00 0.00 O ATOM 377 CB GLU A 28 -5.268 1.401 2.558 1.00 0.00 C ATOM 378 CG GLU A 28 -6.474 1.180 3.513 1.00 0.00 C ATOM 379 CD GLU A 28 -6.480 2.261 4.606 1.00 0.00 C ATOM 380 OE1 GLU A 28 -6.681 3.400 4.219 1.00 0.00 O ATOM 381 OE2 GLU A 28 -6.285 1.896 5.755 1.00 0.00 O ATOM 0 H GLU A 28 -3.666 1.037 0.607 1.00 0.00 H new ATOM 0 HA GLU A 28 -6.595 0.664 0.944 1.00 0.00 H new ATOM 0 HB2 GLU A 28 -4.499 0.654 2.753 1.00 0.00 H new ATOM 0 HB3 GLU A 28 -4.820 2.376 2.747 1.00 0.00 H new ATOM 0 HG2 GLU A 28 -7.406 1.215 2.950 1.00 0.00 H new ATOM 0 HG3 GLU A 28 -6.413 0.191 3.967 1.00 0.00 H new ATOM 388 N SER A 29 -5.811 3.071 -0.593 1.00 0.00 N ATOM 389 CA SER A 29 -6.232 4.379 -1.184 1.00 0.00 C ATOM 390 C SER A 29 -7.235 4.062 -2.291 1.00 0.00 C ATOM 391 O SER A 29 -6.990 3.198 -3.108 1.00 0.00 O ATOM 392 CB SER A 29 -5.001 5.054 -1.735 1.00 0.00 C ATOM 393 OG SER A 29 -4.429 5.651 -0.580 1.00 0.00 O ATOM 0 H SER A 29 -5.180 2.527 -1.182 1.00 0.00 H new ATOM 0 HA SER A 29 -6.694 5.044 -0.455 1.00 0.00 H new ATOM 0 HB2 SER A 29 -4.322 4.340 -2.200 1.00 0.00 H new ATOM 0 HB3 SER A 29 -5.251 5.796 -2.493 1.00 0.00 H new ATOM 0 HG SER A 29 -3.652 5.128 -0.292 1.00 0.00 H new ATOM 399 N ASP A 30 -8.337 4.762 -2.294 1.00 0.00 N ATOM 400 CA ASP A 30 -9.376 4.518 -3.339 1.00 0.00 C ATOM 401 C ASP A 30 -8.945 5.216 -4.644 1.00 0.00 C ATOM 402 O ASP A 30 -8.472 6.330 -4.576 1.00 0.00 O ATOM 403 CB ASP A 30 -10.722 5.076 -2.800 1.00 0.00 C ATOM 404 CG ASP A 30 -11.640 5.586 -3.931 1.00 0.00 C ATOM 405 OD1 ASP A 30 -12.024 4.772 -4.755 1.00 0.00 O ATOM 406 OD2 ASP A 30 -11.905 6.776 -3.901 1.00 0.00 O ATOM 0 H ASP A 30 -8.564 5.492 -1.619 1.00 0.00 H new ATOM 0 HA ASP A 30 -9.494 3.457 -3.557 1.00 0.00 H new ATOM 0 HB2 ASP A 30 -11.238 4.296 -2.240 1.00 0.00 H new ATOM 0 HB3 ASP A 30 -10.522 5.890 -2.103 1.00 0.00 H new ATOM 411 N PRO A 31 -9.106 4.572 -5.783 1.00 0.00 N ATOM 412 CA PRO A 31 -8.945 5.242 -7.105 1.00 0.00 C ATOM 413 C PRO A 31 -10.048 6.301 -7.355 1.00 0.00 C ATOM 414 O PRO A 31 -10.893 6.145 -8.215 1.00 0.00 O ATOM 415 CB PRO A 31 -8.958 4.092 -8.138 1.00 0.00 C ATOM 416 CG PRO A 31 -9.430 2.813 -7.394 1.00 0.00 C ATOM 417 CD PRO A 31 -9.445 3.124 -5.886 1.00 0.00 C ATOM 0 HA PRO A 31 -8.018 5.812 -7.169 1.00 0.00 H new ATOM 0 HB2 PRO A 31 -9.628 4.325 -8.965 1.00 0.00 H new ATOM 0 HB3 PRO A 31 -7.965 3.946 -8.563 1.00 0.00 H new ATOM 0 HG2 PRO A 31 -10.423 2.518 -7.733 1.00 0.00 H new ATOM 0 HG3 PRO A 31 -8.761 1.979 -7.605 1.00 0.00 H new ATOM 0 HD2 PRO A 31 -10.422 2.916 -5.451 1.00 0.00 H new ATOM 0 HD3 PRO A 31 -8.721 2.511 -5.350 1.00 0.00 H new ATOM 425 N ARG A 32 -9.984 7.353 -6.575 1.00 0.00 N ATOM 426 CA ARG A 32 -10.945 8.499 -6.639 1.00 0.00 C ATOM 427 C ARG A 32 -10.721 9.424 -5.429 1.00 0.00 C ATOM 428 O ARG A 32 -11.103 10.578 -5.480 1.00 0.00 O ATOM 429 CB ARG A 32 -12.425 7.995 -6.609 1.00 0.00 C ATOM 430 CG ARG A 32 -13.115 8.353 -7.939 1.00 0.00 C ATOM 431 CD ARG A 32 -14.649 8.267 -7.777 1.00 0.00 C ATOM 432 NE ARG A 32 -15.249 7.831 -9.076 1.00 0.00 N ATOM 433 CZ ARG A 32 -15.211 8.625 -10.112 1.00 0.00 C ATOM 434 NH1 ARG A 32 -14.150 8.613 -10.870 1.00 0.00 N ATOM 435 NH2 ARG A 32 -16.233 9.400 -10.353 1.00 0.00 N ATOM 0 H ARG A 32 -9.266 7.467 -5.860 1.00 0.00 H new ATOM 0 HA ARG A 32 -10.770 9.035 -7.572 1.00 0.00 H new ATOM 0 HB2 ARG A 32 -12.450 6.917 -6.452 1.00 0.00 H new ATOM 0 HB3 ARG A 32 -12.959 8.451 -5.775 1.00 0.00 H new ATOM 0 HG2 ARG A 32 -12.829 9.359 -8.248 1.00 0.00 H new ATOM 0 HG3 ARG A 32 -12.785 7.673 -8.724 1.00 0.00 H new ATOM 0 HD2 ARG A 32 -14.906 7.561 -6.987 1.00 0.00 H new ATOM 0 HD3 ARG A 32 -15.052 9.236 -7.482 1.00 0.00 H new ATOM 0 HE ARG A 32 -15.688 6.913 -9.153 1.00 0.00 H new ATOM 0 HH11 ARG A 32 -13.372 7.992 -10.648 1.00 0.00 H new ATOM 0 HH12 ARG A 32 -14.098 9.225 -11.685 1.00 0.00 H new ATOM 0 HH21 ARG A 32 -17.045 9.380 -9.736 1.00 0.00 H new ATOM 0 HH22 ARG A 32 -16.220 10.026 -11.158 1.00 0.00 H new ATOM 449 N ASN A 33 -10.115 8.908 -4.382 1.00 0.00 N ATOM 450 CA ASN A 33 -9.862 9.740 -3.168 1.00 0.00 C ATOM 451 C ASN A 33 -8.485 10.432 -3.277 1.00 0.00 C ATOM 452 O ASN A 33 -7.554 9.855 -3.804 1.00 0.00 O ATOM 453 CB ASN A 33 -9.934 8.822 -1.895 1.00 0.00 C ATOM 454 CG ASN A 33 -8.708 7.918 -1.657 1.00 0.00 C ATOM 455 OD1 ASN A 33 -7.881 7.682 -2.512 1.00 0.00 O ATOM 456 ND2 ASN A 33 -8.549 7.378 -0.482 1.00 0.00 N ATOM 0 H ASN A 33 -9.786 7.945 -4.320 1.00 0.00 H new ATOM 0 HA ASN A 33 -10.621 10.518 -3.086 1.00 0.00 H new ATOM 0 HB2 ASN A 33 -10.071 9.456 -1.019 1.00 0.00 H new ATOM 0 HB3 ASN A 33 -10.819 8.191 -1.974 1.00 0.00 H new ATOM 0 HD21 ASN A 33 -7.746 6.776 -0.302 1.00 0.00 H new ATOM 0 HD22 ASN A 33 -9.228 7.558 0.258 1.00 0.00 H new ATOM 463 N PRO A 34 -8.381 11.649 -2.792 1.00 0.00 N ATOM 464 CA PRO A 34 -7.076 12.332 -2.626 1.00 0.00 C ATOM 465 C PRO A 34 -6.354 11.866 -1.342 1.00 0.00 C ATOM 466 O PRO A 34 -6.008 12.691 -0.516 1.00 0.00 O ATOM 467 CB PRO A 34 -7.431 13.825 -2.619 1.00 0.00 C ATOM 468 CG PRO A 34 -8.909 13.894 -2.135 1.00 0.00 C ATOM 469 CD PRO A 34 -9.528 12.496 -2.371 1.00 0.00 C ATOM 0 HA PRO A 34 -6.368 12.101 -3.421 1.00 0.00 H new ATOM 0 HB2 PRO A 34 -6.773 14.383 -1.953 1.00 0.00 H new ATOM 0 HB3 PRO A 34 -7.322 14.260 -3.613 1.00 0.00 H new ATOM 0 HG2 PRO A 34 -8.957 14.164 -1.080 1.00 0.00 H new ATOM 0 HG3 PRO A 34 -9.460 14.657 -2.685 1.00 0.00 H new ATOM 0 HD2 PRO A 34 -9.995 12.110 -1.465 1.00 0.00 H new ATOM 0 HD3 PRO A 34 -10.301 12.528 -3.139 1.00 0.00 H new ATOM 477 N LYS A 35 -6.139 10.578 -1.186 1.00 0.00 N ATOM 478 CA LYS A 35 -5.439 10.110 0.052 1.00 0.00 C ATOM 479 C LYS A 35 -4.043 10.745 0.165 1.00 0.00 C ATOM 480 O LYS A 35 -3.284 10.755 -0.785 1.00 0.00 O ATOM 481 CB LYS A 35 -5.290 8.578 0.023 1.00 0.00 C ATOM 482 CG LYS A 35 -4.872 8.088 1.435 1.00 0.00 C ATOM 483 CD LYS A 35 -6.127 7.909 2.339 1.00 0.00 C ATOM 484 CE LYS A 35 -6.645 6.459 2.303 1.00 0.00 C ATOM 485 NZ LYS A 35 -5.519 5.493 2.391 1.00 0.00 N ATOM 0 H LYS A 35 -6.411 9.849 -1.845 1.00 0.00 H new ATOM 0 HA LYS A 35 -6.037 10.410 0.912 1.00 0.00 H new ATOM 0 HB2 LYS A 35 -6.230 8.113 -0.275 1.00 0.00 H new ATOM 0 HB3 LYS A 35 -4.542 8.286 -0.714 1.00 0.00 H new ATOM 0 HG2 LYS A 35 -4.335 7.143 1.355 1.00 0.00 H new ATOM 0 HG3 LYS A 35 -4.188 8.805 1.889 1.00 0.00 H new ATOM 0 HD2 LYS A 35 -5.880 8.183 3.365 1.00 0.00 H new ATOM 0 HD3 LYS A 35 -6.915 8.586 2.009 1.00 0.00 H new ATOM 0 HE2 LYS A 35 -7.336 6.295 3.130 1.00 0.00 H new ATOM 0 HE3 LYS A 35 -7.203 6.290 1.382 1.00 0.00 H new ATOM 0 HZ1 LYS A 35 -5.863 4.593 2.782 1.00 0.00 H new ATOM 0 HZ2 LYS A 35 -5.126 5.330 1.442 1.00 0.00 H new ATOM 0 HZ3 LYS A 35 -4.778 5.879 3.010 1.00 0.00 H new ATOM 499 N ALA A 36 -3.762 11.252 1.339 1.00 0.00 N ATOM 500 CA ALA A 36 -2.444 11.903 1.600 1.00 0.00 C ATOM 501 C ALA A 36 -1.401 10.807 1.854 1.00 0.00 C ATOM 502 O ALA A 36 -1.606 9.942 2.686 1.00 0.00 O ATOM 503 CB ALA A 36 -2.570 12.809 2.831 1.00 0.00 C ATOM 0 H ALA A 36 -4.398 11.242 2.136 1.00 0.00 H new ATOM 0 HA ALA A 36 -2.137 12.506 0.745 1.00 0.00 H new ATOM 0 HB1 ALA A 36 -1.612 13.289 3.029 1.00 0.00 H new ATOM 0 HB2 ALA A 36 -3.326 13.572 2.646 1.00 0.00 H new ATOM 0 HB3 ALA A 36 -2.862 12.211 3.694 1.00 0.00 H new ATOM 509 N CYS A 37 -0.318 10.882 1.123 1.00 0.00 N ATOM 510 CA CYS A 37 0.780 9.878 1.266 1.00 0.00 C ATOM 511 C CYS A 37 2.141 10.511 0.914 1.00 0.00 C ATOM 512 O CYS A 37 2.195 11.359 0.044 1.00 0.00 O ATOM 513 CB CYS A 37 0.527 8.701 0.322 1.00 0.00 C ATOM 514 SG CYS A 37 -0.874 7.605 0.652 1.00 0.00 S ATOM 0 H CYS A 37 -0.146 11.605 0.425 1.00 0.00 H new ATOM 0 HA CYS A 37 0.799 9.534 2.300 1.00 0.00 H new ATOM 0 HB2 CYS A 37 0.401 9.105 -0.683 1.00 0.00 H new ATOM 0 HB3 CYS A 37 1.429 8.089 0.308 1.00 0.00 H new ATOM 519 N PRO A 38 3.200 10.101 1.580 1.00 0.00 N ATOM 520 CA PRO A 38 4.579 10.370 1.097 1.00 0.00 C ATOM 521 C PRO A 38 4.832 9.595 -0.209 1.00 0.00 C ATOM 522 O PRO A 38 4.257 8.546 -0.431 1.00 0.00 O ATOM 523 CB PRO A 38 5.514 9.936 2.232 1.00 0.00 C ATOM 524 CG PRO A 38 4.628 9.286 3.337 1.00 0.00 C ATOM 525 CD PRO A 38 3.159 9.348 2.864 1.00 0.00 C ATOM 0 HA PRO A 38 4.746 11.421 0.861 1.00 0.00 H new ATOM 0 HB2 PRO A 38 6.257 9.226 1.868 1.00 0.00 H new ATOM 0 HB3 PRO A 38 6.059 10.792 2.630 1.00 0.00 H new ATOM 0 HG2 PRO A 38 4.930 8.253 3.510 1.00 0.00 H new ATOM 0 HG3 PRO A 38 4.747 9.815 4.282 1.00 0.00 H new ATOM 0 HD2 PRO A 38 2.747 8.349 2.723 1.00 0.00 H new ATOM 0 HD3 PRO A 38 2.529 9.852 3.597 1.00 0.00 H new ATOM 533 N ARG A 39 5.692 10.145 -1.030 1.00 0.00 N ATOM 534 CA ARG A 39 6.039 9.508 -2.340 1.00 0.00 C ATOM 535 C ARG A 39 7.146 8.459 -2.138 1.00 0.00 C ATOM 536 O ARG A 39 8.221 8.544 -2.703 1.00 0.00 O ATOM 537 CB ARG A 39 6.493 10.633 -3.306 1.00 0.00 C ATOM 538 CG ARG A 39 6.428 10.139 -4.778 1.00 0.00 C ATOM 539 CD ARG A 39 5.019 10.380 -5.370 1.00 0.00 C ATOM 540 NE ARG A 39 4.706 11.842 -5.336 1.00 0.00 N ATOM 541 CZ ARG A 39 5.336 12.667 -6.129 1.00 0.00 C ATOM 542 NH1 ARG A 39 4.840 12.911 -7.310 1.00 0.00 N ATOM 543 NH2 ARG A 39 6.442 13.220 -5.712 1.00 0.00 N ATOM 0 H ARG A 39 6.177 11.023 -0.845 1.00 0.00 H new ATOM 0 HA ARG A 39 5.178 8.991 -2.763 1.00 0.00 H new ATOM 0 HB2 ARG A 39 5.856 11.508 -3.181 1.00 0.00 H new ATOM 0 HB3 ARG A 39 7.510 10.942 -3.063 1.00 0.00 H new ATOM 0 HG2 ARG A 39 7.174 10.662 -5.376 1.00 0.00 H new ATOM 0 HG3 ARG A 39 6.671 9.077 -4.822 1.00 0.00 H new ATOM 0 HD2 ARG A 39 4.976 10.012 -6.395 1.00 0.00 H new ATOM 0 HD3 ARG A 39 4.274 9.825 -4.800 1.00 0.00 H new ATOM 0 HE ARG A 39 3.999 12.196 -4.692 1.00 0.00 H new ATOM 0 HH11 ARG A 39 3.973 12.460 -7.602 1.00 0.00 H new ATOM 0 HH12 ARG A 39 5.319 13.553 -7.942 1.00 0.00 H new ATOM 0 HH21 ARG A 39 6.800 13.005 -4.781 1.00 0.00 H new ATOM 0 HH22 ARG A 39 6.948 13.867 -6.317 1.00 0.00 H new ATOM 557 N ASN A 40 6.831 7.488 -1.320 1.00 0.00 N ATOM 558 CA ASN A 40 7.797 6.390 -1.017 1.00 0.00 C ATOM 559 C ASN A 40 7.908 5.437 -2.214 1.00 0.00 C ATOM 560 O ASN A 40 7.132 4.509 -2.342 1.00 0.00 O ATOM 561 CB ASN A 40 7.307 5.623 0.232 1.00 0.00 C ATOM 562 CG ASN A 40 6.991 6.615 1.355 1.00 0.00 C ATOM 563 OD1 ASN A 40 5.865 6.722 1.798 1.00 0.00 O ATOM 564 ND2 ASN A 40 7.952 7.353 1.838 1.00 0.00 N ATOM 0 H ASN A 40 5.933 7.409 -0.843 1.00 0.00 H new ATOM 0 HA ASN A 40 8.783 6.813 -0.824 1.00 0.00 H new ATOM 0 HB2 ASN A 40 6.419 5.040 -0.012 1.00 0.00 H new ATOM 0 HB3 ASN A 40 8.071 4.918 0.561 1.00 0.00 H new ATOM 0 HD21 ASN A 40 7.757 8.018 2.586 1.00 0.00 H new ATOM 0 HD22 ASN A 40 8.898 7.265 1.467 1.00 0.00 H new ATOM 571 N CYS A 41 8.876 5.704 -3.057 1.00 0.00 N ATOM 572 CA CYS A 41 9.093 4.849 -4.265 1.00 0.00 C ATOM 573 C CYS A 41 9.361 3.414 -3.790 1.00 0.00 C ATOM 574 O CYS A 41 10.300 3.181 -3.052 1.00 0.00 O ATOM 575 CB CYS A 41 10.297 5.411 -5.050 1.00 0.00 C ATOM 576 SG CYS A 41 10.029 6.991 -5.894 1.00 0.00 S ATOM 0 H CYS A 41 9.528 6.482 -2.959 1.00 0.00 H new ATOM 0 HA CYS A 41 8.222 4.848 -4.920 1.00 0.00 H new ATOM 0 HB2 CYS A 41 11.132 5.528 -4.360 1.00 0.00 H new ATOM 0 HB3 CYS A 41 10.598 4.672 -5.792 1.00 0.00 H new ATOM 581 N ASP A 42 8.523 2.507 -4.229 1.00 0.00 N ATOM 582 CA ASP A 42 8.662 1.068 -3.840 1.00 0.00 C ATOM 583 C ASP A 42 8.970 0.123 -5.026 1.00 0.00 C ATOM 584 O ASP A 42 8.091 -0.566 -5.514 1.00 0.00 O ATOM 585 CB ASP A 42 7.344 0.680 -3.126 1.00 0.00 C ATOM 586 CG ASP A 42 7.570 -0.594 -2.301 1.00 0.00 C ATOM 587 OD1 ASP A 42 7.512 -1.638 -2.921 1.00 0.00 O ATOM 588 OD2 ASP A 42 7.787 -0.454 -1.109 1.00 0.00 O ATOM 0 H ASP A 42 7.738 2.705 -4.849 1.00 0.00 H new ATOM 0 HA ASP A 42 9.526 0.952 -3.185 1.00 0.00 H new ATOM 0 HB2 ASP A 42 7.015 1.493 -2.478 1.00 0.00 H new ATOM 0 HB3 ASP A 42 6.554 0.517 -3.859 1.00 0.00 H new ATOM 593 N PRO A 43 10.220 0.107 -5.453 1.00 0.00 N ATOM 594 CA PRO A 43 10.682 -0.794 -6.541 1.00 0.00 C ATOM 595 C PRO A 43 10.363 -2.269 -6.267 1.00 0.00 C ATOM 596 O PRO A 43 10.299 -3.061 -7.187 1.00 0.00 O ATOM 597 CB PRO A 43 12.191 -0.556 -6.682 1.00 0.00 C ATOM 598 CG PRO A 43 12.574 0.573 -5.690 1.00 0.00 C ATOM 599 CD PRO A 43 11.307 0.967 -4.911 1.00 0.00 C ATOM 0 HA PRO A 43 10.156 -0.567 -7.468 1.00 0.00 H new ATOM 0 HB2 PRO A 43 12.746 -1.467 -6.460 1.00 0.00 H new ATOM 0 HB3 PRO A 43 12.441 -0.271 -7.704 1.00 0.00 H new ATOM 0 HG2 PRO A 43 13.352 0.233 -5.006 1.00 0.00 H new ATOM 0 HG3 PRO A 43 12.975 1.433 -6.227 1.00 0.00 H new ATOM 0 HD2 PRO A 43 11.438 0.805 -3.841 1.00 0.00 H new ATOM 0 HD3 PRO A 43 11.076 2.023 -5.047 1.00 0.00 H new ATOM 607 N ARG A 44 10.169 -2.585 -5.010 1.00 0.00 N ATOM 608 CA ARG A 44 9.851 -3.990 -4.620 1.00 0.00 C ATOM 609 C ARG A 44 8.526 -4.401 -5.263 1.00 0.00 C ATOM 610 O ARG A 44 8.442 -5.450 -5.871 1.00 0.00 O ATOM 611 CB ARG A 44 9.748 -4.080 -3.077 1.00 0.00 C ATOM 612 CG ARG A 44 11.105 -4.504 -2.470 1.00 0.00 C ATOM 613 CD ARG A 44 12.148 -3.370 -2.614 1.00 0.00 C ATOM 614 NE ARG A 44 11.623 -2.125 -1.968 1.00 0.00 N ATOM 615 CZ ARG A 44 11.502 -2.057 -0.668 1.00 0.00 C ATOM 616 NH1 ARG A 44 12.557 -2.240 0.081 1.00 0.00 N ATOM 617 NH2 ARG A 44 10.328 -1.807 -0.160 1.00 0.00 N ATOM 0 H ARG A 44 10.218 -1.925 -4.234 1.00 0.00 H new ATOM 0 HA ARG A 44 10.638 -4.662 -4.963 1.00 0.00 H new ATOM 0 HB2 ARG A 44 9.446 -3.115 -2.670 1.00 0.00 H new ATOM 0 HB3 ARG A 44 8.977 -4.799 -2.799 1.00 0.00 H new ATOM 0 HG2 ARG A 44 10.976 -4.754 -1.417 1.00 0.00 H new ATOM 0 HG3 ARG A 44 11.467 -5.403 -2.969 1.00 0.00 H new ATOM 0 HD2 ARG A 44 13.089 -3.665 -2.149 1.00 0.00 H new ATOM 0 HD3 ARG A 44 12.357 -3.185 -3.668 1.00 0.00 H new ATOM 0 HE ARG A 44 11.359 -1.326 -2.545 1.00 0.00 H new ATOM 0 HH11 ARG A 44 13.461 -2.433 -0.350 1.00 0.00 H new ATOM 0 HH12 ARG A 44 12.476 -2.190 1.097 1.00 0.00 H new ATOM 0 HH21 ARG A 44 9.525 -1.669 -0.774 1.00 0.00 H new ATOM 0 HH22 ARG A 44 10.212 -1.750 0.852 1.00 0.00 H new ATOM 631 N ILE A 45 7.533 -3.557 -5.119 1.00 0.00 N ATOM 632 CA ILE A 45 6.197 -3.866 -5.707 1.00 0.00 C ATOM 633 C ILE A 45 6.331 -4.067 -7.212 1.00 0.00 C ATOM 634 O ILE A 45 7.104 -3.406 -7.879 1.00 0.00 O ATOM 635 CB ILE A 45 5.216 -2.694 -5.371 1.00 0.00 C ATOM 636 CG1 ILE A 45 4.582 -3.024 -3.996 1.00 0.00 C ATOM 637 CG2 ILE A 45 4.064 -2.587 -6.419 1.00 0.00 C ATOM 638 CD1 ILE A 45 4.114 -1.740 -3.279 1.00 0.00 C ATOM 0 H ILE A 45 7.592 -2.669 -4.620 1.00 0.00 H new ATOM 0 HA ILE A 45 5.798 -4.788 -5.284 1.00 0.00 H new ATOM 0 HB ILE A 45 5.764 -1.752 -5.372 1.00 0.00 H new ATOM 0 HG12 ILE A 45 3.735 -3.697 -4.134 1.00 0.00 H new ATOM 0 HG13 ILE A 45 5.307 -3.548 -3.374 1.00 0.00 H new ATOM 0 HG21 ILE A 45 3.404 -1.762 -6.151 1.00 0.00 H new ATOM 0 HG22 ILE A 45 4.487 -2.407 -7.407 1.00 0.00 H new ATOM 0 HG23 ILE A 45 3.496 -3.517 -6.431 1.00 0.00 H new ATOM 0 HD11 ILE A 45 3.673 -2.001 -2.317 1.00 0.00 H new ATOM 0 HD12 ILE A 45 4.967 -1.080 -3.120 1.00 0.00 H new ATOM 0 HD13 ILE A 45 3.371 -1.231 -3.893 1.00 0.00 H new ATOM 650 N ALA A 46 5.542 -5.000 -7.665 1.00 0.00 N ATOM 651 CA ALA A 46 5.513 -5.366 -9.108 1.00 0.00 C ATOM 652 C ALA A 46 4.080 -5.503 -9.609 1.00 0.00 C ATOM 653 O ALA A 46 3.789 -5.127 -10.728 1.00 0.00 O ATOM 654 CB ALA A 46 6.252 -6.684 -9.276 1.00 0.00 C ATOM 0 H ALA A 46 4.901 -5.537 -7.081 1.00 0.00 H new ATOM 0 HA ALA A 46 5.993 -4.581 -9.693 1.00 0.00 H new ATOM 0 HB1 ALA A 46 6.245 -6.974 -10.327 1.00 0.00 H new ATOM 0 HB2 ALA A 46 7.282 -6.569 -8.939 1.00 0.00 H new ATOM 0 HB3 ALA A 46 5.760 -7.455 -8.683 1.00 0.00 H new ATOM 660 N TYR A 47 3.229 -6.034 -8.766 1.00 0.00 N ATOM 661 CA TYR A 47 1.795 -6.213 -9.169 1.00 0.00 C ATOM 662 C TYR A 47 0.884 -6.145 -7.946 1.00 0.00 C ATOM 663 O TYR A 47 1.338 -6.002 -6.829 1.00 0.00 O ATOM 664 CB TYR A 47 1.573 -7.600 -9.869 1.00 0.00 C ATOM 665 CG TYR A 47 2.853 -8.171 -10.509 1.00 0.00 C ATOM 666 CD1 TYR A 47 3.216 -7.824 -11.797 1.00 0.00 C ATOM 667 CD2 TYR A 47 3.655 -9.043 -9.802 1.00 0.00 C ATOM 668 CE1 TYR A 47 4.363 -8.342 -12.364 1.00 0.00 C ATOM 669 CE2 TYR A 47 4.800 -9.560 -10.368 1.00 0.00 C ATOM 670 CZ TYR A 47 5.162 -9.214 -11.653 1.00 0.00 C ATOM 671 OH TYR A 47 6.310 -9.735 -12.216 1.00 0.00 O ATOM 0 H TYR A 47 3.460 -6.349 -7.824 1.00 0.00 H new ATOM 0 HA TYR A 47 1.552 -5.410 -9.865 1.00 0.00 H new ATOM 0 HB2 TYR A 47 1.192 -8.312 -9.137 1.00 0.00 H new ATOM 0 HB3 TYR A 47 0.807 -7.493 -10.637 1.00 0.00 H new ATOM 0 HD1 TYR A 47 2.598 -7.143 -12.363 1.00 0.00 H new ATOM 0 HD2 TYR A 47 3.383 -9.323 -8.795 1.00 0.00 H new ATOM 0 HE1 TYR A 47 4.637 -8.063 -13.371 1.00 0.00 H new ATOM 0 HE2 TYR A 47 5.418 -10.241 -9.802 1.00 0.00 H new ATOM 0 HH TYR A 47 6.749 -10.329 -11.573 1.00 0.00 H new ATOM 681 N GLY A 48 -0.391 -6.255 -8.213 1.00 0.00 N ATOM 682 CA GLY A 48 -1.426 -6.214 -7.142 1.00 0.00 C ATOM 683 C GLY A 48 -2.253 -7.492 -7.260 1.00 0.00 C ATOM 684 O GLY A 48 -3.005 -7.648 -8.203 1.00 0.00 O ATOM 0 H GLY A 48 -0.766 -6.375 -9.154 1.00 0.00 H new ATOM 0 HA2 GLY A 48 -0.959 -6.148 -6.159 1.00 0.00 H new ATOM 0 HA3 GLY A 48 -2.060 -5.334 -7.254 1.00 0.00 H new ATOM 688 N ILE A 49 -2.089 -8.369 -6.300 1.00 0.00 N ATOM 689 CA ILE A 49 -2.845 -9.655 -6.310 1.00 0.00 C ATOM 690 C ILE A 49 -4.261 -9.333 -5.797 1.00 0.00 C ATOM 691 O ILE A 49 -4.541 -9.402 -4.615 1.00 0.00 O ATOM 692 CB ILE A 49 -2.123 -10.680 -5.376 1.00 0.00 C ATOM 693 CG1 ILE A 49 -0.656 -10.928 -5.866 1.00 0.00 C ATOM 694 CG2 ILE A 49 -2.901 -12.026 -5.400 1.00 0.00 C ATOM 695 CD1 ILE A 49 0.133 -11.706 -4.795 1.00 0.00 C ATOM 0 H ILE A 49 -1.460 -8.246 -5.507 1.00 0.00 H new ATOM 0 HA ILE A 49 -2.897 -10.096 -7.305 1.00 0.00 H new ATOM 0 HB ILE A 49 -2.095 -10.277 -4.364 1.00 0.00 H new ATOM 0 HG12 ILE A 49 -0.666 -11.488 -6.801 1.00 0.00 H new ATOM 0 HG13 ILE A 49 -0.166 -9.976 -6.070 1.00 0.00 H new ATOM 0 HG21 ILE A 49 -2.403 -12.746 -4.751 1.00 0.00 H new ATOM 0 HG22 ILE A 49 -3.920 -11.864 -5.048 1.00 0.00 H new ATOM 0 HG23 ILE A 49 -2.927 -12.413 -6.419 1.00 0.00 H new ATOM 0 HD11 ILE A 49 1.152 -11.874 -5.144 1.00 0.00 H new ATOM 0 HD12 ILE A 49 0.157 -11.130 -3.870 1.00 0.00 H new ATOM 0 HD13 ILE A 49 -0.351 -12.666 -4.612 1.00 0.00 H new ATOM 707 N CYS A 50 -5.113 -8.979 -6.725 1.00 0.00 N ATOM 708 CA CYS A 50 -6.526 -8.636 -6.383 1.00 0.00 C ATOM 709 C CYS A 50 -7.337 -9.953 -6.381 1.00 0.00 C ATOM 710 O CYS A 50 -7.262 -10.682 -7.352 1.00 0.00 O ATOM 711 CB CYS A 50 -7.072 -7.659 -7.448 1.00 0.00 C ATOM 712 SG CYS A 50 -5.895 -6.550 -8.263 1.00 0.00 S ATOM 0 H CYS A 50 -4.886 -8.912 -7.717 1.00 0.00 H new ATOM 0 HA CYS A 50 -6.599 -8.158 -5.406 1.00 0.00 H new ATOM 0 HB2 CYS A 50 -7.566 -8.248 -8.220 1.00 0.00 H new ATOM 0 HB3 CYS A 50 -7.839 -7.045 -6.976 1.00 0.00 H new ATOM 717 N PRO A 51 -8.080 -10.240 -5.328 1.00 0.00 N ATOM 718 CA PRO A 51 -8.874 -11.498 -5.239 1.00 0.00 C ATOM 719 C PRO A 51 -9.818 -11.639 -6.443 1.00 0.00 C ATOM 720 O PRO A 51 -10.123 -12.735 -6.873 1.00 0.00 O ATOM 721 CB PRO A 51 -9.636 -11.424 -3.909 1.00 0.00 C ATOM 722 CG PRO A 51 -9.217 -10.099 -3.209 1.00 0.00 C ATOM 723 CD PRO A 51 -8.221 -9.369 -4.131 1.00 0.00 C ATOM 0 HA PRO A 51 -8.236 -12.381 -5.265 1.00 0.00 H new ATOM 0 HB2 PRO A 51 -10.712 -11.444 -4.081 1.00 0.00 H new ATOM 0 HB3 PRO A 51 -9.397 -12.282 -3.281 1.00 0.00 H new ATOM 0 HG2 PRO A 51 -10.090 -9.475 -3.021 1.00 0.00 H new ATOM 0 HG3 PRO A 51 -8.759 -10.307 -2.242 1.00 0.00 H new ATOM 0 HD2 PRO A 51 -8.591 -8.381 -4.405 1.00 0.00 H new ATOM 0 HD3 PRO A 51 -7.261 -9.224 -3.636 1.00 0.00 H new