USER MOD reduce.3.24.130724 H: found=0, std=0, add=470, rem=0, adj=16 USER MOD reduce.3.24.130724 removed 469 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 12 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Set 1.2: A 14 THR OG1 : rot 180:sc= 0.00318 USER MOD Single : A 1 LYS N :NH3+ -111:sc= 0.0183 (180deg=0) USER MOD Single : A 1 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 4 TYR OH : rot 17:sc= 0.637 USER MOD Single : A 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 9 THR OG1 : rot -95:sc= 0.351 USER MOD Single : A 13 LYS NZ :NH3+ 137:sc= 0.501 (180deg=0.0279) USER MOD Single : A 16 TYR OH : rot 180:sc= 0 USER MOD Single : A 17 LYS NZ :NH3+ 176:sc= -0.275 (180deg=-0.277) USER MOD Single : A 21 ASN : amide:sc= -2.47! C(o=-2.5!,f=-6.5!) USER MOD Single : A 25 ASN : amide:sc= 0 X(o=0,f=0.078) USER MOD Single : A 29 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 31 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 32 HIS : no HD1:sc= -1.9 K(o=-1.9,f=-2.7!) USER MOD Single : A 36 SER OG : rot -22:sc= -1.88! USER MOD Single : A 37 TYR OH : rot 180:sc= 0 USER MOD Single : A 39 TYR OH : rot 63:sc= -0.714! USER MOD Single : A 41 TYR OH : rot 180:sc= 0 USER MOD Single : A 46 TYR OH : rot 150:sc= -0.472 USER MOD Single : A 53 SER OG : rot 180:sc= 0 USER MOD Single : A 54 THR OG1 : rot 95:sc= 0.19 USER MOD Single : A 55 GLN : amide:sc= -0.064 X(o=-0.064,f=-0.048) USER MOD Single : A 56 THR OG1 : rot -150:sc= -0.51 USER MOD Single : A 61 ASN : amide:sc= -0.309 K(o=-0.31,f=-2!) USER MOD Single : A 62 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 63 THR OG1 : rot 180:sc= 0.284 USER MOD ----------------------------------------------------------------- ATOM 1 N LYS A 1 5.178 8.710 8.582 1.00 0.00 N ATOM 2 CA LYS A 1 3.907 8.000 8.920 1.00 0.00 C ATOM 3 C LYS A 1 3.708 6.799 7.991 1.00 0.00 C ATOM 4 O LYS A 1 4.069 6.831 6.832 1.00 0.00 O ATOM 5 CB LYS A 1 2.797 9.033 8.707 1.00 0.00 C ATOM 6 CG LYS A 1 1.430 8.361 8.865 1.00 0.00 C ATOM 7 CD LYS A 1 0.433 8.990 7.891 1.00 0.00 C ATOM 8 CE LYS A 1 0.439 8.207 6.575 1.00 0.00 C ATOM 9 NZ LYS A 1 -0.227 9.102 5.584 1.00 0.00 N ATOM 0 H1 LYS A 1 5.866 8.575 9.350 1.00 0.00 H new ATOM 0 H2 LYS A 1 5.566 8.324 7.698 1.00 0.00 H new ATOM 0 H3 LYS A 1 4.987 9.725 8.463 1.00 0.00 H new ATOM 0 HA LYS A 1 3.912 7.616 9.940 1.00 0.00 H new ATOM 0 HB2 LYS A 1 2.899 9.845 9.427 1.00 0.00 H new ATOM 0 HB3 LYS A 1 2.883 9.475 7.714 1.00 0.00 H new ATOM 0 HG2 LYS A 1 1.515 7.291 8.674 1.00 0.00 H new ATOM 0 HG3 LYS A 1 1.074 8.474 9.889 1.00 0.00 H new ATOM 0 HD2 LYS A 1 -0.567 8.985 8.324 1.00 0.00 H new ATOM 0 HD3 LYS A 1 0.696 10.032 7.708 1.00 0.00 H new ATOM 0 HE2 LYS A 1 1.456 7.965 6.266 1.00 0.00 H new ATOM 0 HE3 LYS A 1 -0.097 7.263 6.676 1.00 0.00 H new ATOM 0 HZ1 LYS A 1 -0.259 8.631 4.657 1.00 0.00 H new ATOM 0 HZ2 LYS A 1 -1.196 9.310 5.900 1.00 0.00 H new ATOM 0 HZ3 LYS A 1 0.309 9.990 5.503 1.00 0.00 H new ATOM 25 N ASP A 2 3.134 5.739 8.494 1.00 0.00 N ATOM 26 CA ASP A 2 2.909 4.536 7.641 1.00 0.00 C ATOM 27 C ASP A 2 1.446 4.480 7.199 1.00 0.00 C ATOM 28 O ASP A 2 0.599 5.159 7.745 1.00 0.00 O ATOM 29 CB ASP A 2 3.248 3.340 8.536 1.00 0.00 C ATOM 30 CG ASP A 2 4.511 3.642 9.345 1.00 0.00 C ATOM 31 OD1 ASP A 2 5.531 3.915 8.734 1.00 0.00 O ATOM 32 OD2 ASP A 2 4.437 3.597 10.563 1.00 0.00 O ATOM 0 H ASP A 2 2.811 5.654 9.458 1.00 0.00 H new ATOM 0 HA ASP A 2 3.518 4.547 6.737 1.00 0.00 H new ATOM 0 HB2 ASP A 2 2.416 3.129 9.208 1.00 0.00 H new ATOM 0 HB3 ASP A 2 3.399 2.449 7.927 1.00 0.00 H new ATOM 37 N GLY A 3 1.139 3.684 6.212 1.00 0.00 N ATOM 38 CA GLY A 3 -0.272 3.600 5.744 1.00 0.00 C ATOM 39 C GLY A 3 -0.460 2.359 4.872 1.00 0.00 C ATOM 40 O GLY A 3 0.483 1.665 4.546 1.00 0.00 O ATOM 0 H GLY A 3 1.801 3.091 5.712 1.00 0.00 H new ATOM 0 HA2 GLY A 3 -0.946 3.559 6.600 1.00 0.00 H new ATOM 0 HA3 GLY A 3 -0.530 4.495 5.178 1.00 0.00 H new ATOM 44 N TYR A 4 -1.675 2.079 4.488 1.00 0.00 N ATOM 45 CA TYR A 4 -1.936 0.889 3.633 1.00 0.00 C ATOM 46 C TYR A 4 -2.117 1.325 2.176 1.00 0.00 C ATOM 47 O TYR A 4 -2.778 2.303 1.886 1.00 0.00 O ATOM 48 CB TYR A 4 -3.226 0.279 4.185 1.00 0.00 C ATOM 49 CG TYR A 4 -2.898 -0.988 4.940 1.00 0.00 C ATOM 50 CD1 TYR A 4 -2.330 -2.076 4.267 1.00 0.00 C ATOM 51 CD2 TYR A 4 -3.160 -1.073 6.313 1.00 0.00 C ATOM 52 CE1 TYR A 4 -2.023 -3.249 4.967 1.00 0.00 C ATOM 53 CE2 TYR A 4 -2.854 -2.247 7.013 1.00 0.00 C ATOM 54 CZ TYR A 4 -2.285 -3.335 6.340 1.00 0.00 C ATOM 55 OH TYR A 4 -1.983 -4.492 7.029 1.00 0.00 O ATOM 0 H TYR A 4 -2.501 2.626 4.731 1.00 0.00 H new ATOM 0 HA TYR A 4 -1.115 0.173 3.650 1.00 0.00 H new ATOM 0 HB2 TYR A 4 -3.725 0.990 4.844 1.00 0.00 H new ATOM 0 HB3 TYR A 4 -3.916 0.062 3.370 1.00 0.00 H new ATOM 0 HD1 TYR A 4 -2.129 -2.011 3.208 1.00 0.00 H new ATOM 0 HD2 TYR A 4 -3.598 -0.233 6.832 1.00 0.00 H new ATOM 0 HE1 TYR A 4 -1.584 -4.088 4.448 1.00 0.00 H new ATOM 0 HE2 TYR A 4 -3.057 -2.313 8.072 1.00 0.00 H new ATOM 0 HH TYR A 4 -1.369 -5.039 6.496 1.00 0.00 H new ATOM 65 N LEU A 5 -1.525 0.610 1.261 1.00 0.00 N ATOM 66 CA LEU A 5 -1.647 0.980 -0.178 1.00 0.00 C ATOM 67 C LEU A 5 -3.117 1.076 -0.592 1.00 0.00 C ATOM 68 O LEU A 5 -3.970 0.389 -0.065 1.00 0.00 O ATOM 69 CB LEU A 5 -0.961 -0.158 -0.932 1.00 0.00 C ATOM 70 CG LEU A 5 0.323 0.351 -1.591 1.00 0.00 C ATOM 71 CD1 LEU A 5 0.858 -0.713 -2.551 1.00 0.00 C ATOM 72 CD2 LEU A 5 0.025 1.633 -2.373 1.00 0.00 C ATOM 0 H LEU A 5 -0.960 -0.218 1.448 1.00 0.00 H new ATOM 0 HA LEU A 5 -1.198 1.951 -0.388 1.00 0.00 H new ATOM 0 HB2 LEU A 5 -0.729 -0.972 -0.246 1.00 0.00 H new ATOM 0 HB3 LEU A 5 -1.633 -0.561 -1.689 1.00 0.00 H new ATOM 0 HG LEU A 5 1.067 0.558 -0.821 1.00 0.00 H new ATOM 0 HD11 LEU A 5 1.773 -0.352 -3.021 1.00 0.00 H new ATOM 0 HD12 LEU A 5 1.071 -1.628 -1.998 1.00 0.00 H new ATOM 0 HD13 LEU A 5 0.112 -0.918 -3.319 1.00 0.00 H new ATOM 0 HD21 LEU A 5 0.940 1.994 -2.842 1.00 0.00 H new ATOM 0 HD22 LEU A 5 -0.719 1.425 -3.142 1.00 0.00 H new ATOM 0 HD23 LEU A 5 -0.359 2.393 -1.693 1.00 0.00 H new ATOM 84 N VAL A 6 -3.414 1.916 -1.544 1.00 0.00 N ATOM 85 CA VAL A 6 -4.821 2.052 -2.014 1.00 0.00 C ATOM 86 C VAL A 6 -4.884 1.746 -3.512 1.00 0.00 C ATOM 87 O VAL A 6 -3.902 1.360 -4.114 1.00 0.00 O ATOM 88 CB VAL A 6 -5.198 3.510 -1.747 1.00 0.00 C ATOM 89 CG1 VAL A 6 -5.156 3.785 -0.243 1.00 0.00 C ATOM 90 CG2 VAL A 6 -4.204 4.431 -2.461 1.00 0.00 C ATOM 0 H VAL A 6 -2.740 2.517 -2.019 1.00 0.00 H new ATOM 0 HA VAL A 6 -5.501 1.367 -1.508 1.00 0.00 H new ATOM 0 HB VAL A 6 -6.205 3.698 -2.121 1.00 0.00 H new ATOM 0 HG11 VAL A 6 -5.425 4.825 -0.056 1.00 0.00 H new ATOM 0 HG12 VAL A 6 -5.863 3.130 0.267 1.00 0.00 H new ATOM 0 HG13 VAL A 6 -4.150 3.597 0.133 1.00 0.00 H new ATOM 0 HG21 VAL A 6 -4.471 5.471 -2.272 1.00 0.00 H new ATOM 0 HG22 VAL A 6 -3.198 4.241 -2.087 1.00 0.00 H new ATOM 0 HG23 VAL A 6 -4.235 4.238 -3.533 1.00 0.00 H new ATOM 100 N GLU A 7 -6.022 1.915 -4.122 1.00 0.00 N ATOM 101 CA GLU A 7 -6.126 1.633 -5.579 1.00 0.00 C ATOM 102 C GLU A 7 -6.699 2.849 -6.311 1.00 0.00 C ATOM 103 O GLU A 7 -7.150 3.797 -5.700 1.00 0.00 O ATOM 104 CB GLU A 7 -7.076 0.442 -5.684 1.00 0.00 C ATOM 105 CG GLU A 7 -6.864 -0.251 -7.028 1.00 0.00 C ATOM 106 CD GLU A 7 -8.028 0.079 -7.965 1.00 0.00 C ATOM 107 OE1 GLU A 7 -9.163 -0.062 -7.540 1.00 0.00 O ATOM 108 OE2 GLU A 7 -7.764 0.468 -9.091 1.00 0.00 O ATOM 0 H GLU A 7 -6.882 2.235 -3.677 1.00 0.00 H new ATOM 0 HA GLU A 7 -5.157 1.420 -6.031 1.00 0.00 H new ATOM 0 HB2 GLU A 7 -6.894 -0.257 -4.868 1.00 0.00 H new ATOM 0 HB3 GLU A 7 -8.109 0.776 -5.592 1.00 0.00 H new ATOM 0 HG2 GLU A 7 -5.923 0.074 -7.472 1.00 0.00 H new ATOM 0 HG3 GLU A 7 -6.793 -1.329 -6.885 1.00 0.00 H new ATOM 115 N LYS A 8 -6.684 2.830 -7.616 1.00 0.00 N ATOM 116 CA LYS A 8 -7.229 3.986 -8.381 1.00 0.00 C ATOM 117 C LYS A 8 -8.582 4.406 -7.803 1.00 0.00 C ATOM 118 O LYS A 8 -8.828 5.569 -7.551 1.00 0.00 O ATOM 119 CB LYS A 8 -7.391 3.473 -9.812 1.00 0.00 C ATOM 120 CG LYS A 8 -6.732 4.452 -10.784 1.00 0.00 C ATOM 121 CD LYS A 8 -7.125 4.092 -12.218 1.00 0.00 C ATOM 122 CE LYS A 8 -5.889 4.149 -13.118 1.00 0.00 C ATOM 123 NZ LYS A 8 -6.394 4.636 -14.432 1.00 0.00 N ATOM 0 H LYS A 8 -6.319 2.066 -8.184 1.00 0.00 H new ATOM 0 HA LYS A 8 -6.578 4.859 -8.334 1.00 0.00 H new ATOM 0 HB2 LYS A 8 -6.937 2.487 -9.909 1.00 0.00 H new ATOM 0 HB3 LYS A 8 -8.448 3.362 -10.052 1.00 0.00 H new ATOM 0 HG2 LYS A 8 -7.043 5.472 -10.556 1.00 0.00 H new ATOM 0 HG3 LYS A 8 -5.648 4.417 -10.673 1.00 0.00 H new ATOM 0 HD2 LYS A 8 -7.562 3.094 -12.246 1.00 0.00 H new ATOM 0 HD3 LYS A 8 -7.885 4.783 -12.582 1.00 0.00 H new ATOM 0 HE2 LYS A 8 -5.134 4.822 -12.711 1.00 0.00 H new ATOM 0 HE3 LYS A 8 -5.424 3.168 -13.213 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 -5.604 4.702 -15.105 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 -7.106 3.972 -14.798 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 -6.826 5.575 -14.312 1.00 0.00 H new ATOM 137 N THR A 9 -9.461 3.466 -7.590 1.00 0.00 N ATOM 138 CA THR A 9 -10.799 3.809 -7.028 1.00 0.00 C ATOM 139 C THR A 9 -10.698 4.037 -5.516 1.00 0.00 C ATOM 140 O THR A 9 -11.549 4.663 -4.915 1.00 0.00 O ATOM 141 CB THR A 9 -11.675 2.594 -7.329 1.00 0.00 C ATOM 142 OG1 THR A 9 -10.967 1.407 -6.999 1.00 0.00 O ATOM 143 CG2 THR A 9 -12.034 2.579 -8.816 1.00 0.00 C ATOM 0 H THR A 9 -9.311 2.475 -7.781 1.00 0.00 H new ATOM 0 HA THR A 9 -11.206 4.724 -7.459 1.00 0.00 H new ATOM 0 HB THR A 9 -12.588 2.648 -6.737 1.00 0.00 H new ATOM 0 HG1 THR A 9 -10.524 1.057 -7.800 1.00 0.00 H new ATOM 0 HG21 THR A 9 -12.659 1.712 -9.031 1.00 0.00 H new ATOM 0 HG22 THR A 9 -12.577 3.490 -9.068 1.00 0.00 H new ATOM 0 HG23 THR A 9 -11.122 2.525 -9.410 1.00 0.00 H new ATOM 151 N GLY A 10 -9.665 3.532 -4.897 1.00 0.00 N ATOM 152 CA GLY A 10 -9.512 3.717 -3.426 1.00 0.00 C ATOM 153 C GLY A 10 -9.480 2.351 -2.738 1.00 0.00 C ATOM 154 O GLY A 10 -9.366 2.255 -1.532 1.00 0.00 O ATOM 0 H GLY A 10 -8.921 2.999 -5.347 1.00 0.00 H new ATOM 0 HA2 GLY A 10 -8.595 4.265 -3.212 1.00 0.00 H new ATOM 0 HA3 GLY A 10 -10.338 4.313 -3.036 1.00 0.00 H new ATOM 158 N CYS A 11 -9.578 1.292 -3.494 1.00 0.00 N ATOM 159 CA CYS A 11 -9.551 -0.066 -2.878 1.00 0.00 C ATOM 160 C CYS A 11 -8.145 -0.381 -2.359 1.00 0.00 C ATOM 161 O CYS A 11 -7.238 0.419 -2.470 1.00 0.00 O ATOM 162 CB CYS A 11 -9.934 -1.022 -4.009 1.00 0.00 C ATOM 163 SG CYS A 11 -11.736 -1.172 -4.090 1.00 0.00 S ATOM 0 H CYS A 11 -9.675 1.307 -4.509 1.00 0.00 H new ATOM 0 HA CYS A 11 -10.229 -0.149 -2.029 1.00 0.00 H new ATOM 0 HB2 CYS A 11 -9.546 -0.653 -4.958 1.00 0.00 H new ATOM 0 HB3 CYS A 11 -9.484 -2.000 -3.840 1.00 0.00 H new ATOM 168 N LYS A 12 -7.956 -1.543 -1.794 1.00 0.00 N ATOM 169 CA LYS A 12 -6.606 -1.906 -1.272 1.00 0.00 C ATOM 170 C LYS A 12 -5.982 -3.003 -2.136 1.00 0.00 C ATOM 171 O LYS A 12 -6.575 -3.471 -3.088 1.00 0.00 O ATOM 172 CB LYS A 12 -6.835 -2.414 0.155 1.00 0.00 C ATOM 173 CG LYS A 12 -8.103 -3.270 0.217 1.00 0.00 C ATOM 174 CD LYS A 12 -7.942 -4.342 1.296 1.00 0.00 C ATOM 175 CE LYS A 12 -9.016 -5.418 1.116 1.00 0.00 C ATOM 176 NZ LYS A 12 -8.571 -6.551 1.975 1.00 0.00 N ATOM 0 H LYS A 12 -8.676 -2.255 -1.671 1.00 0.00 H new ATOM 0 HA LYS A 12 -5.924 -1.056 -1.290 1.00 0.00 H new ATOM 0 HB2 LYS A 12 -5.976 -3.000 0.482 1.00 0.00 H new ATOM 0 HB3 LYS A 12 -6.924 -1.570 0.839 1.00 0.00 H new ATOM 0 HG2 LYS A 12 -8.967 -2.643 0.438 1.00 0.00 H new ATOM 0 HG3 LYS A 12 -8.287 -3.737 -0.750 1.00 0.00 H new ATOM 0 HD2 LYS A 12 -6.950 -4.790 1.233 1.00 0.00 H new ATOM 0 HD3 LYS A 12 -8.026 -3.892 2.285 1.00 0.00 H new ATOM 0 HE2 LYS A 12 -9.997 -5.052 1.421 1.00 0.00 H new ATOM 0 HE3 LYS A 12 -9.100 -5.722 0.073 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 -9.257 -7.330 1.905 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 -7.638 -6.882 1.657 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 -8.507 -6.233 2.963 1.00 0.00 H new ATOM 190 N LYS A 13 -4.788 -3.414 -1.814 1.00 0.00 N ATOM 191 CA LYS A 13 -4.124 -4.479 -2.618 1.00 0.00 C ATOM 192 C LYS A 13 -3.736 -5.660 -1.721 1.00 0.00 C ATOM 193 O LYS A 13 -2.749 -5.615 -1.013 1.00 0.00 O ATOM 194 CB LYS A 13 -2.873 -3.814 -3.198 1.00 0.00 C ATOM 195 CG LYS A 13 -3.285 -2.703 -4.168 1.00 0.00 C ATOM 196 CD LYS A 13 -2.628 -2.941 -5.530 1.00 0.00 C ATOM 197 CE LYS A 13 -3.444 -3.967 -6.321 1.00 0.00 C ATOM 198 NZ LYS A 13 -2.659 -4.209 -7.564 1.00 0.00 N ATOM 0 H LYS A 13 -4.242 -3.059 -1.029 1.00 0.00 H new ATOM 0 HA LYS A 13 -4.776 -4.874 -3.397 1.00 0.00 H new ATOM 0 HB2 LYS A 13 -2.263 -3.401 -2.395 1.00 0.00 H new ATOM 0 HB3 LYS A 13 -2.262 -4.554 -3.715 1.00 0.00 H new ATOM 0 HG2 LYS A 13 -4.370 -2.683 -4.275 1.00 0.00 H new ATOM 0 HG3 LYS A 13 -2.986 -1.732 -3.773 1.00 0.00 H new ATOM 0 HD2 LYS A 13 -2.567 -2.004 -6.084 1.00 0.00 H new ATOM 0 HD3 LYS A 13 -1.607 -3.299 -5.395 1.00 0.00 H new ATOM 0 HE2 LYS A 13 -3.577 -4.888 -5.753 1.00 0.00 H new ATOM 0 HE3 LYS A 13 -4.440 -3.587 -6.551 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 -2.644 -5.228 -7.772 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 -3.099 -3.700 -8.357 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 -1.685 -3.869 -7.431 1.00 0.00 H new ATOM 212 N THR A 14 -4.503 -6.717 -1.745 1.00 0.00 N ATOM 213 CA THR A 14 -4.176 -7.899 -0.893 1.00 0.00 C ATOM 214 C THR A 14 -2.900 -8.580 -1.395 1.00 0.00 C ATOM 215 O THR A 14 -2.455 -8.347 -2.501 1.00 0.00 O ATOM 216 CB THR A 14 -5.373 -8.841 -1.045 1.00 0.00 C ATOM 217 OG1 THR A 14 -6.574 -8.125 -0.794 1.00 0.00 O ATOM 218 CG2 THR A 14 -5.247 -9.996 -0.049 1.00 0.00 C ATOM 0 H THR A 14 -5.342 -6.814 -2.317 1.00 0.00 H new ATOM 0 HA THR A 14 -4.002 -7.619 0.146 1.00 0.00 H new ATOM 0 HB THR A 14 -5.394 -9.240 -2.059 1.00 0.00 H new ATOM 0 HG1 THR A 14 -7.341 -8.727 -0.893 1.00 0.00 H new ATOM 0 HG21 THR A 14 -6.100 -10.666 -0.159 1.00 0.00 H new ATOM 0 HG22 THR A 14 -4.326 -10.546 -0.244 1.00 0.00 H new ATOM 0 HG23 THR A 14 -5.225 -9.600 0.966 1.00 0.00 H new ATOM 226 N CYS A 15 -2.311 -9.424 -0.592 1.00 0.00 N ATOM 227 CA CYS A 15 -1.068 -10.122 -1.029 1.00 0.00 C ATOM 228 C CYS A 15 -0.972 -11.496 -0.361 1.00 0.00 C ATOM 229 O CYS A 15 -1.157 -11.634 0.833 1.00 0.00 O ATOM 230 CB CYS A 15 0.077 -9.218 -0.579 1.00 0.00 C ATOM 231 SG CYS A 15 0.028 -9.031 1.218 1.00 0.00 S ATOM 0 H CYS A 15 -2.636 -9.660 0.346 1.00 0.00 H new ATOM 0 HA CYS A 15 -1.046 -10.293 -2.105 1.00 0.00 H new ATOM 0 HB2 CYS A 15 1.032 -9.644 -0.885 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -0.005 -8.243 -1.059 1.00 0.00 H new ATOM 236 N TYR A 16 -0.694 -12.513 -1.127 1.00 0.00 N ATOM 237 CA TYR A 16 -0.597 -13.884 -0.549 1.00 0.00 C ATOM 238 C TYR A 16 0.772 -14.103 0.101 1.00 0.00 C ATOM 239 O TYR A 16 0.887 -14.747 1.125 1.00 0.00 O ATOM 240 CB TYR A 16 -0.764 -14.824 -1.743 1.00 0.00 C ATOM 241 CG TYR A 16 -2.209 -14.854 -2.192 1.00 0.00 C ATOM 242 CD1 TYR A 16 -3.115 -13.883 -1.742 1.00 0.00 C ATOM 243 CD2 TYR A 16 -2.640 -15.859 -3.066 1.00 0.00 C ATOM 244 CE1 TYR A 16 -4.448 -13.919 -2.167 1.00 0.00 C ATOM 245 CE2 TYR A 16 -3.973 -15.894 -3.491 1.00 0.00 C ATOM 246 CZ TYR A 16 -4.877 -14.925 -3.042 1.00 0.00 C ATOM 247 OH TYR A 16 -6.191 -14.960 -3.463 1.00 0.00 O ATOM 0 H TYR A 16 -0.529 -12.455 -2.132 1.00 0.00 H new ATOM 0 HA TYR A 16 -1.346 -14.052 0.225 1.00 0.00 H new ATOM 0 HB2 TYR A 16 -0.128 -14.495 -2.565 1.00 0.00 H new ATOM 0 HB3 TYR A 16 -0.440 -15.829 -1.471 1.00 0.00 H new ATOM 0 HD1 TYR A 16 -2.784 -13.107 -1.067 1.00 0.00 H new ATOM 0 HD2 TYR A 16 -1.943 -16.608 -3.413 1.00 0.00 H new ATOM 0 HE1 TYR A 16 -5.146 -13.171 -1.820 1.00 0.00 H new ATOM 0 HE2 TYR A 16 -4.304 -16.669 -4.166 1.00 0.00 H new ATOM 0 HH TYR A 16 -6.321 -15.720 -4.067 1.00 0.00 H new ATOM 257 N LYS A 17 1.811 -13.590 -0.496 1.00 0.00 N ATOM 258 CA LYS A 17 3.172 -13.789 0.080 1.00 0.00 C ATOM 259 C LYS A 17 3.527 -12.666 1.057 1.00 0.00 C ATOM 260 O LYS A 17 3.644 -11.516 0.684 1.00 0.00 O ATOM 261 CB LYS A 17 4.116 -13.764 -1.121 1.00 0.00 C ATOM 262 CG LYS A 17 5.560 -13.897 -0.634 1.00 0.00 C ATOM 263 CD LYS A 17 6.466 -14.268 -1.809 1.00 0.00 C ATOM 264 CE LYS A 17 7.396 -13.094 -2.126 1.00 0.00 C ATOM 265 NZ LYS A 17 7.145 -12.782 -3.559 1.00 0.00 N ATOM 0 H LYS A 17 1.778 -13.043 -1.356 1.00 0.00 H new ATOM 0 HA LYS A 17 3.238 -14.720 0.643 1.00 0.00 H new ATOM 0 HB2 LYS A 17 3.875 -14.578 -1.805 1.00 0.00 H new ATOM 0 HB3 LYS A 17 3.992 -12.834 -1.676 1.00 0.00 H new ATOM 0 HG2 LYS A 17 5.892 -12.959 -0.188 1.00 0.00 H new ATOM 0 HG3 LYS A 17 5.624 -14.659 0.142 1.00 0.00 H new ATOM 0 HD2 LYS A 17 7.052 -15.154 -1.565 1.00 0.00 H new ATOM 0 HD3 LYS A 17 5.863 -14.515 -2.683 1.00 0.00 H new ATOM 0 HE2 LYS A 17 7.179 -12.235 -1.491 1.00 0.00 H new ATOM 0 HE3 LYS A 17 8.439 -13.360 -1.957 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 7.696 -11.944 -3.833 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 7.431 -13.592 -4.146 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 6.132 -12.592 -3.701 1.00 0.00 H new ATOM 279 N LEU A 18 3.717 -12.997 2.305 1.00 0.00 N ATOM 280 CA LEU A 18 4.085 -11.958 3.306 1.00 0.00 C ATOM 281 C LEU A 18 5.599 -11.738 3.280 1.00 0.00 C ATOM 282 O LEU A 18 6.366 -12.672 3.161 1.00 0.00 O ATOM 283 CB LEU A 18 3.646 -12.532 4.654 1.00 0.00 C ATOM 284 CG LEU A 18 2.120 -12.526 4.738 1.00 0.00 C ATOM 285 CD1 LEU A 18 1.681 -13.224 6.025 1.00 0.00 C ATOM 286 CD2 LEU A 18 1.612 -11.083 4.745 1.00 0.00 C ATOM 0 H LEU A 18 3.633 -13.944 2.674 1.00 0.00 H new ATOM 0 HA LEU A 18 3.614 -10.996 3.107 1.00 0.00 H new ATOM 0 HB2 LEU A 18 4.023 -13.548 4.769 1.00 0.00 H new ATOM 0 HB3 LEU A 18 4.068 -11.942 5.467 1.00 0.00 H new ATOM 0 HG LEU A 18 1.707 -13.051 3.877 1.00 0.00 H new ATOM 0 HD11 LEU A 18 0.593 -13.221 6.087 1.00 0.00 H new ATOM 0 HD12 LEU A 18 2.042 -14.253 6.022 1.00 0.00 H new ATOM 0 HD13 LEU A 18 2.095 -12.697 6.884 1.00 0.00 H new ATOM 0 HD21 LEU A 18 0.524 -11.081 4.805 1.00 0.00 H new ATOM 0 HD22 LEU A 18 2.024 -10.556 5.606 1.00 0.00 H new ATOM 0 HD23 LEU A 18 1.926 -10.582 3.829 1.00 0.00 H new ATOM 298 N GLY A 19 6.038 -10.515 3.378 1.00 0.00 N ATOM 299 CA GLY A 19 7.503 -10.254 3.346 1.00 0.00 C ATOM 300 C GLY A 19 7.869 -9.572 2.033 1.00 0.00 C ATOM 301 O GLY A 19 7.035 -8.990 1.369 1.00 0.00 O ATOM 0 H GLY A 19 5.449 -9.688 3.478 1.00 0.00 H new ATOM 0 HA2 GLY A 19 7.789 -9.624 4.188 1.00 0.00 H new ATOM 0 HA3 GLY A 19 8.052 -11.190 3.447 1.00 0.00 H new ATOM 305 N GLU A 20 9.112 -9.640 1.659 1.00 0.00 N ATOM 306 CA GLU A 20 9.551 -8.999 0.385 1.00 0.00 C ATOM 307 C GLU A 20 8.741 -9.546 -0.790 1.00 0.00 C ATOM 308 O GLU A 20 9.189 -10.407 -1.521 1.00 0.00 O ATOM 309 CB GLU A 20 11.027 -9.371 0.243 1.00 0.00 C ATOM 310 CG GLU A 20 11.891 -8.265 0.850 1.00 0.00 C ATOM 311 CD GLU A 20 11.880 -8.392 2.374 1.00 0.00 C ATOM 312 OE1 GLU A 20 11.685 -9.496 2.855 1.00 0.00 O ATOM 313 OE2 GLU A 20 12.067 -7.383 3.034 1.00 0.00 O ATOM 0 H GLU A 20 9.849 -10.113 2.181 1.00 0.00 H new ATOM 0 HA GLU A 20 9.403 -7.919 0.393 1.00 0.00 H new ATOM 0 HB2 GLU A 20 11.224 -10.318 0.745 1.00 0.00 H new ATOM 0 HB3 GLU A 20 11.279 -9.509 -0.808 1.00 0.00 H new ATOM 0 HG2 GLU A 20 12.912 -8.339 0.475 1.00 0.00 H new ATOM 0 HG3 GLU A 20 11.512 -7.287 0.553 1.00 0.00 H new ATOM 320 N ASN A 21 7.553 -9.046 -0.980 1.00 0.00 N ATOM 321 CA ASN A 21 6.714 -9.525 -2.109 1.00 0.00 C ATOM 322 C ASN A 21 6.928 -8.625 -3.324 1.00 0.00 C ATOM 323 O ASN A 21 6.323 -7.578 -3.444 1.00 0.00 O ATOM 324 CB ASN A 21 5.274 -9.420 -1.607 1.00 0.00 C ATOM 325 CG ASN A 21 4.336 -10.102 -2.604 1.00 0.00 C ATOM 326 OD1 ASN A 21 4.540 -10.025 -3.798 1.00 0.00 O ATOM 327 ND2 ASN A 21 3.307 -10.770 -2.160 1.00 0.00 N ATOM 0 H ASN A 21 7.127 -8.324 -0.399 1.00 0.00 H new ATOM 0 HA ASN A 21 6.960 -10.542 -2.413 1.00 0.00 H new ATOM 0 HB2 ASN A 21 5.184 -9.889 -0.627 1.00 0.00 H new ATOM 0 HB3 ASN A 21 4.995 -8.373 -1.486 1.00 0.00 H new ATOM 0 HD21 ASN A 21 2.674 -11.227 -2.816 1.00 0.00 H new ATOM 0 HD22 ASN A 21 3.135 -10.835 -1.157 1.00 0.00 H new ATOM 334 N ASP A 22 7.798 -9.025 -4.215 1.00 0.00 N ATOM 335 CA ASP A 22 8.076 -8.201 -5.430 1.00 0.00 C ATOM 336 C ASP A 22 6.801 -7.512 -5.918 1.00 0.00 C ATOM 337 O ASP A 22 6.779 -6.319 -6.146 1.00 0.00 O ATOM 338 CB ASP A 22 8.580 -9.197 -6.475 1.00 0.00 C ATOM 339 CG ASP A 22 10.102 -9.093 -6.587 1.00 0.00 C ATOM 340 OD1 ASP A 22 10.608 -7.988 -6.484 1.00 0.00 O ATOM 341 OD2 ASP A 22 10.735 -10.119 -6.775 1.00 0.00 O ATOM 0 H ASP A 22 8.331 -9.892 -4.153 1.00 0.00 H new ATOM 0 HA ASP A 22 8.801 -7.411 -5.231 1.00 0.00 H new ATOM 0 HB2 ASP A 22 8.294 -10.211 -6.194 1.00 0.00 H new ATOM 0 HB3 ASP A 22 8.119 -8.991 -7.441 1.00 0.00 H new ATOM 346 N PHE A 23 5.735 -8.248 -6.071 1.00 0.00 N ATOM 347 CA PHE A 23 4.464 -7.620 -6.533 1.00 0.00 C ATOM 348 C PHE A 23 4.057 -6.508 -5.566 1.00 0.00 C ATOM 349 O PHE A 23 3.735 -5.408 -5.968 1.00 0.00 O ATOM 350 CB PHE A 23 3.431 -8.746 -6.519 1.00 0.00 C ATOM 351 CG PHE A 23 2.664 -8.741 -7.820 1.00 0.00 C ATOM 352 CD1 PHE A 23 3.128 -9.488 -8.908 1.00 0.00 C ATOM 353 CD2 PHE A 23 1.488 -7.989 -7.937 1.00 0.00 C ATOM 354 CE1 PHE A 23 2.417 -9.484 -10.114 1.00 0.00 C ATOM 355 CE2 PHE A 23 0.777 -7.984 -9.143 1.00 0.00 C ATOM 356 CZ PHE A 23 1.241 -8.732 -10.232 1.00 0.00 C ATOM 0 H PHE A 23 5.688 -9.252 -5.897 1.00 0.00 H new ATOM 0 HA PHE A 23 4.557 -7.172 -7.522 1.00 0.00 H new ATOM 0 HB2 PHE A 23 3.926 -9.707 -6.380 1.00 0.00 H new ATOM 0 HB3 PHE A 23 2.747 -8.616 -5.680 1.00 0.00 H new ATOM 0 HD1 PHE A 23 4.035 -10.068 -8.818 1.00 0.00 H new ATOM 0 HD2 PHE A 23 1.130 -7.413 -7.097 1.00 0.00 H new ATOM 0 HE1 PHE A 23 2.775 -10.061 -10.954 1.00 0.00 H new ATOM 0 HE2 PHE A 23 -0.129 -7.403 -9.233 1.00 0.00 H new ATOM 0 HZ PHE A 23 0.693 -8.729 -11.162 1.00 0.00 H new ATOM 366 N CYS A 24 4.071 -6.787 -4.291 1.00 0.00 N ATOM 367 CA CYS A 24 3.688 -5.746 -3.296 1.00 0.00 C ATOM 368 C CYS A 24 4.817 -4.721 -3.145 1.00 0.00 C ATOM 369 O CYS A 24 4.578 -3.537 -3.016 1.00 0.00 O ATOM 370 CB CYS A 24 3.476 -6.510 -1.989 1.00 0.00 C ATOM 371 SG CYS A 24 1.905 -6.009 -1.244 1.00 0.00 S ATOM 0 H CYS A 24 4.331 -7.691 -3.896 1.00 0.00 H new ATOM 0 HA CYS A 24 2.797 -5.194 -3.594 1.00 0.00 H new ATOM 0 HB2 CYS A 24 3.474 -7.583 -2.179 1.00 0.00 H new ATOM 0 HB3 CYS A 24 4.297 -6.309 -1.301 1.00 0.00 H new ATOM 376 N ASN A 25 6.045 -5.170 -3.168 1.00 0.00 N ATOM 377 CA ASN A 25 7.190 -4.223 -3.033 1.00 0.00 C ATOM 378 C ASN A 25 7.178 -3.220 -4.189 1.00 0.00 C ATOM 379 O ASN A 25 7.132 -2.022 -3.988 1.00 0.00 O ATOM 380 CB ASN A 25 8.438 -5.105 -3.104 1.00 0.00 C ATOM 381 CG ASN A 25 9.688 -4.244 -2.912 1.00 0.00 C ATOM 382 OD1 ASN A 25 9.759 -3.450 -1.995 1.00 0.00 O ATOM 383 ND2 ASN A 25 10.686 -4.371 -3.744 1.00 0.00 N ATOM 0 H ASN A 25 6.304 -6.151 -3.274 1.00 0.00 H new ATOM 0 HA ASN A 25 7.148 -3.647 -2.109 1.00 0.00 H new ATOM 0 HB2 ASN A 25 8.394 -5.877 -2.335 1.00 0.00 H new ATOM 0 HB3 ASN A 25 8.480 -5.616 -4.066 1.00 0.00 H new ATOM 0 HD21 ASN A 25 11.525 -3.804 -3.624 1.00 0.00 H new ATOM 0 HD22 ASN A 25 10.627 -5.038 -4.514 1.00 0.00 H new ATOM 390 N ARG A 26 7.215 -3.704 -5.400 1.00 0.00 N ATOM 391 CA ARG A 26 7.202 -2.786 -6.574 1.00 0.00 C ATOM 392 C ARG A 26 5.910 -1.964 -6.582 1.00 0.00 C ATOM 393 O ARG A 26 5.883 -0.835 -7.030 1.00 0.00 O ATOM 394 CB ARG A 26 7.261 -3.707 -7.794 1.00 0.00 C ATOM 395 CG ARG A 26 8.389 -3.257 -8.726 1.00 0.00 C ATOM 396 CD ARG A 26 8.986 -4.480 -9.426 1.00 0.00 C ATOM 397 NE ARG A 26 10.462 -4.287 -9.349 1.00 0.00 N ATOM 398 CZ ARG A 26 11.268 -5.269 -9.656 1.00 0.00 C ATOM 399 NH1 ARG A 26 10.784 -6.422 -10.035 1.00 0.00 N ATOM 400 NH2 ARG A 26 12.560 -5.099 -9.586 1.00 0.00 N ATOM 0 H ARG A 26 7.254 -4.698 -5.628 1.00 0.00 H new ATOM 0 HA ARG A 26 8.030 -2.078 -6.558 1.00 0.00 H new ATOM 0 HB2 ARG A 26 7.427 -4.737 -7.477 1.00 0.00 H new ATOM 0 HB3 ARG A 26 6.309 -3.686 -8.324 1.00 0.00 H new ATOM 0 HG2 ARG A 26 8.007 -2.552 -9.464 1.00 0.00 H new ATOM 0 HG3 ARG A 26 9.160 -2.737 -8.158 1.00 0.00 H new ATOM 0 HD2 ARG A 26 8.683 -5.404 -8.933 1.00 0.00 H new ATOM 0 HD3 ARG A 26 8.650 -4.545 -10.461 1.00 0.00 H new ATOM 0 HE ARG A 26 10.843 -3.387 -9.056 1.00 0.00 H new ATOM 0 HH11 ARG A 26 9.775 -6.558 -10.092 1.00 0.00 H new ATOM 0 HH12 ARG A 26 11.416 -7.186 -10.274 1.00 0.00 H new ATOM 0 HH21 ARG A 26 12.941 -4.200 -9.292 1.00 0.00 H new ATOM 0 HH22 ARG A 26 13.189 -5.865 -9.826 1.00 0.00 H new ATOM 414 N GLU A 27 4.837 -2.522 -6.090 1.00 0.00 N ATOM 415 CA GLU A 27 3.546 -1.775 -6.070 1.00 0.00 C ATOM 416 C GLU A 27 3.690 -0.488 -5.251 1.00 0.00 C ATOM 417 O GLU A 27 3.183 0.553 -5.619 1.00 0.00 O ATOM 418 CB GLU A 27 2.552 -2.727 -5.404 1.00 0.00 C ATOM 419 CG GLU A 27 1.931 -3.640 -6.464 1.00 0.00 C ATOM 420 CD GLU A 27 0.745 -2.930 -7.120 1.00 0.00 C ATOM 421 OE1 GLU A 27 0.416 -1.841 -6.681 1.00 0.00 O ATOM 422 OE2 GLU A 27 0.185 -3.489 -8.049 1.00 0.00 O ATOM 0 H GLU A 27 4.798 -3.464 -5.701 1.00 0.00 H new ATOM 0 HA GLU A 27 3.223 -1.479 -7.068 1.00 0.00 H new ATOM 0 HB2 GLU A 27 3.057 -3.324 -4.645 1.00 0.00 H new ATOM 0 HB3 GLU A 27 1.773 -2.159 -4.896 1.00 0.00 H new ATOM 0 HG2 GLU A 27 2.675 -3.899 -7.217 1.00 0.00 H new ATOM 0 HG3 GLU A 27 1.602 -4.573 -6.007 1.00 0.00 H new ATOM 429 N CYS A 28 4.376 -0.551 -4.143 1.00 0.00 N ATOM 430 CA CYS A 28 4.549 0.670 -3.305 1.00 0.00 C ATOM 431 C CYS A 28 5.615 1.587 -3.915 1.00 0.00 C ATOM 432 O CYS A 28 5.598 2.785 -3.722 1.00 0.00 O ATOM 433 CB CYS A 28 5.000 0.154 -1.937 1.00 0.00 C ATOM 434 SG CYS A 28 4.901 1.493 -0.720 1.00 0.00 S ATOM 0 H CYS A 28 4.824 -1.393 -3.782 1.00 0.00 H new ATOM 0 HA CYS A 28 3.632 1.255 -3.236 1.00 0.00 H new ATOM 0 HB2 CYS A 28 4.371 -0.681 -1.626 1.00 0.00 H new ATOM 0 HB3 CYS A 28 6.021 -0.222 -1.997 1.00 0.00 H new ATOM 439 N LYS A 29 6.542 1.034 -4.651 1.00 0.00 N ATOM 440 CA LYS A 29 7.604 1.883 -5.269 1.00 0.00 C ATOM 441 C LYS A 29 6.986 2.877 -6.261 1.00 0.00 C ATOM 442 O LYS A 29 6.922 4.063 -6.004 1.00 0.00 O ATOM 443 CB LYS A 29 8.530 0.902 -5.993 1.00 0.00 C ATOM 444 CG LYS A 29 9.761 1.650 -6.512 1.00 0.00 C ATOM 445 CD LYS A 29 9.487 2.166 -7.926 1.00 0.00 C ATOM 446 CE LYS A 29 10.504 1.566 -8.898 1.00 0.00 C ATOM 447 NZ LYS A 29 9.682 0.909 -9.952 1.00 0.00 N ATOM 0 H LYS A 29 6.611 0.036 -4.851 1.00 0.00 H new ATOM 0 HA LYS A 29 8.140 2.474 -4.526 1.00 0.00 H new ATOM 0 HB2 LYS A 29 8.835 0.105 -5.315 1.00 0.00 H new ATOM 0 HB3 LYS A 29 8.002 0.431 -6.822 1.00 0.00 H new ATOM 0 HG2 LYS A 29 10.000 2.482 -5.850 1.00 0.00 H new ATOM 0 HG3 LYS A 29 10.627 0.988 -6.517 1.00 0.00 H new ATOM 0 HD2 LYS A 29 8.475 1.899 -8.232 1.00 0.00 H new ATOM 0 HD3 LYS A 29 9.549 3.254 -7.945 1.00 0.00 H new ATOM 0 HE2 LYS A 29 11.148 2.336 -9.322 1.00 0.00 H new ATOM 0 HE3 LYS A 29 11.153 0.848 -8.398 1.00 0.00 H new ATOM 0 HZ1 LYS A 29 10.308 0.472 -10.659 1.00 0.00 H new ATOM 0 HZ2 LYS A 29 9.084 0.176 -9.519 1.00 0.00 H new ATOM 0 HZ3 LYS A 29 9.079 1.619 -10.415 1.00 0.00 H new ATOM 461 N TRP A 30 6.533 2.404 -7.393 1.00 0.00 N ATOM 462 CA TRP A 30 5.923 3.323 -8.402 1.00 0.00 C ATOM 463 C TRP A 30 6.878 4.485 -8.710 1.00 0.00 C ATOM 464 O TRP A 30 7.736 4.385 -9.565 1.00 0.00 O ATOM 465 CB TRP A 30 4.635 3.837 -7.754 1.00 0.00 C ATOM 466 CG TRP A 30 3.465 3.075 -8.290 1.00 0.00 C ATOM 467 CD1 TRP A 30 2.500 2.499 -7.536 1.00 0.00 C ATOM 468 CD2 TRP A 30 3.117 2.803 -9.678 1.00 0.00 C ATOM 469 NE1 TRP A 30 1.582 1.892 -8.373 1.00 0.00 N ATOM 470 CE2 TRP A 30 1.919 2.051 -9.703 1.00 0.00 C ATOM 471 CE3 TRP A 30 3.719 3.131 -10.905 1.00 0.00 C ATOM 472 CZ2 TRP A 30 1.338 1.641 -10.903 1.00 0.00 C ATOM 473 CZ3 TRP A 30 3.138 2.720 -12.115 1.00 0.00 C ATOM 474 CH2 TRP A 30 1.949 1.977 -12.114 1.00 0.00 C ATOM 0 H TRP A 30 6.559 1.421 -7.663 1.00 0.00 H new ATOM 0 HA TRP A 30 5.724 2.819 -9.348 1.00 0.00 H new ATOM 0 HB2 TRP A 30 4.690 3.724 -6.671 1.00 0.00 H new ATOM 0 HB3 TRP A 30 4.513 4.901 -7.957 1.00 0.00 H new ATOM 0 HD1 TRP A 30 2.454 2.511 -6.457 1.00 0.00 H new ATOM 0 HE1 TRP A 30 0.757 1.388 -8.048 1.00 0.00 H new ATOM 0 HE3 TRP A 30 4.635 3.703 -10.917 1.00 0.00 H new ATOM 0 HZ2 TRP A 30 0.423 1.068 -10.896 1.00 0.00 H new ATOM 0 HZ3 TRP A 30 3.610 2.978 -13.052 1.00 0.00 H new ATOM 0 HH2 TRP A 30 1.506 1.665 -13.048 1.00 0.00 H new ATOM 485 N LYS A 31 6.735 5.586 -8.022 1.00 0.00 N ATOM 486 CA LYS A 31 7.629 6.750 -8.275 1.00 0.00 C ATOM 487 C LYS A 31 7.980 7.427 -6.948 1.00 0.00 C ATOM 488 O LYS A 31 9.133 7.541 -6.581 1.00 0.00 O ATOM 489 CB LYS A 31 6.804 7.690 -9.153 1.00 0.00 C ATOM 490 CG LYS A 31 7.721 8.384 -10.159 1.00 0.00 C ATOM 491 CD LYS A 31 6.900 8.841 -11.367 1.00 0.00 C ATOM 492 CE LYS A 31 7.387 10.217 -11.827 1.00 0.00 C ATOM 493 NZ LYS A 31 7.872 10.006 -13.219 1.00 0.00 N ATOM 0 H LYS A 31 6.035 5.729 -7.294 1.00 0.00 H new ATOM 0 HA LYS A 31 8.567 6.466 -8.751 1.00 0.00 H new ATOM 0 HB2 LYS A 31 6.030 7.129 -9.677 1.00 0.00 H new ATOM 0 HB3 LYS A 31 6.298 8.431 -8.535 1.00 0.00 H new ATOM 0 HG2 LYS A 31 8.209 9.240 -9.692 1.00 0.00 H new ATOM 0 HG3 LYS A 31 8.510 7.703 -10.479 1.00 0.00 H new ATOM 0 HD2 LYS A 31 6.996 8.120 -12.179 1.00 0.00 H new ATOM 0 HD3 LYS A 31 5.843 8.887 -11.105 1.00 0.00 H new ATOM 0 HE2 LYS A 31 6.582 10.952 -11.796 1.00 0.00 H new ATOM 0 HE3 LYS A 31 8.184 10.590 -11.183 1.00 0.00 H new ATOM 0 HZ1 LYS A 31 8.223 10.906 -13.605 1.00 0.00 H new ATOM 0 HZ2 LYS A 31 8.642 9.307 -13.216 1.00 0.00 H new ATOM 0 HZ3 LYS A 31 7.090 9.658 -13.810 1.00 0.00 H new ATOM 507 N HIS A 32 6.990 7.869 -6.224 1.00 0.00 N ATOM 508 CA HIS A 32 7.255 8.530 -4.916 1.00 0.00 C ATOM 509 C HIS A 32 7.123 7.510 -3.782 1.00 0.00 C ATOM 510 O HIS A 32 6.183 6.742 -3.735 1.00 0.00 O ATOM 511 CB HIS A 32 6.179 9.609 -4.795 1.00 0.00 C ATOM 512 CG HIS A 32 4.819 8.965 -4.832 1.00 0.00 C ATOM 513 ND1 HIS A 32 4.203 8.475 -3.691 1.00 0.00 N ATOM 514 CD2 HIS A 32 3.945 8.724 -5.863 1.00 0.00 C ATOM 515 CE1 HIS A 32 3.012 7.967 -4.060 1.00 0.00 C ATOM 516 NE2 HIS A 32 2.804 8.094 -5.373 1.00 0.00 N ATOM 0 H HIS A 32 6.006 7.801 -6.483 1.00 0.00 H new ATOM 0 HA HIS A 32 8.259 8.949 -4.855 1.00 0.00 H new ATOM 0 HB2 HIS A 32 6.306 10.162 -3.865 1.00 0.00 H new ATOM 0 HB3 HIS A 32 6.276 10.327 -5.609 1.00 0.00 H new ATOM 0 HD2 HIS A 32 4.116 8.984 -6.897 1.00 0.00 H new ATOM 0 HE1 HIS A 32 2.310 7.512 -3.377 1.00 0.00 H new ATOM 0 HE2 HIS A 32 1.986 7.794 -5.903 1.00 0.00 H new ATOM 524 N ILE A 33 8.057 7.490 -2.872 1.00 0.00 N ATOM 525 CA ILE A 33 7.978 6.510 -1.749 1.00 0.00 C ATOM 526 C ILE A 33 8.431 7.159 -0.443 1.00 0.00 C ATOM 527 O ILE A 33 7.825 6.982 0.594 1.00 0.00 O ATOM 528 CB ILE A 33 8.934 5.385 -2.144 1.00 0.00 C ATOM 529 CG1 ILE A 33 8.688 4.169 -1.248 1.00 0.00 C ATOM 530 CG2 ILE A 33 10.383 5.846 -1.985 1.00 0.00 C ATOM 531 CD1 ILE A 33 8.043 3.050 -2.066 1.00 0.00 C ATOM 0 H ILE A 33 8.869 8.107 -2.856 1.00 0.00 H new ATOM 0 HA ILE A 33 6.962 6.150 -1.587 1.00 0.00 H new ATOM 0 HB ILE A 33 8.757 5.118 -3.186 1.00 0.00 H new ATOM 0 HG12 ILE A 33 9.629 3.824 -0.820 1.00 0.00 H new ATOM 0 HG13 ILE A 33 8.041 4.444 -0.415 1.00 0.00 H new ATOM 0 HG21 ILE A 33 11.056 5.037 -2.269 1.00 0.00 H new ATOM 0 HG22 ILE A 33 10.563 6.709 -2.626 1.00 0.00 H new ATOM 0 HG23 ILE A 33 10.565 6.121 -0.946 1.00 0.00 H new ATOM 0 HD11 ILE A 33 7.869 2.185 -1.426 1.00 0.00 H new ATOM 0 HD12 ILE A 33 7.093 3.398 -2.473 1.00 0.00 H new ATOM 0 HD13 ILE A 33 8.706 2.768 -2.884 1.00 0.00 H new ATOM 543 N GLY A 34 9.497 7.902 -0.487 1.00 0.00 N ATOM 544 CA GLY A 34 10.001 8.559 0.753 1.00 0.00 C ATOM 545 C GLY A 34 10.683 7.515 1.639 1.00 0.00 C ATOM 546 O GLY A 34 10.385 7.386 2.809 1.00 0.00 O ATOM 0 H GLY A 34 10.044 8.085 -1.328 1.00 0.00 H new ATOM 0 HA2 GLY A 34 10.705 9.351 0.498 1.00 0.00 H new ATOM 0 HA3 GLY A 34 9.176 9.026 1.291 1.00 0.00 H new ATOM 550 N GLY A 35 11.596 6.769 1.085 1.00 0.00 N ATOM 551 CA GLY A 35 12.306 5.728 1.884 1.00 0.00 C ATOM 552 C GLY A 35 11.294 4.866 2.646 1.00 0.00 C ATOM 553 O GLY A 35 11.631 4.212 3.613 1.00 0.00 O ATOM 0 H GLY A 35 11.884 6.834 0.109 1.00 0.00 H new ATOM 0 HA2 GLY A 35 12.907 5.100 1.226 1.00 0.00 H new ATOM 0 HA3 GLY A 35 12.992 6.202 2.586 1.00 0.00 H new ATOM 557 N SER A 36 10.057 4.854 2.225 1.00 0.00 N ATOM 558 CA SER A 36 9.039 4.029 2.937 1.00 0.00 C ATOM 559 C SER A 36 9.183 2.556 2.554 1.00 0.00 C ATOM 560 O SER A 36 9.095 2.194 1.397 1.00 0.00 O ATOM 561 CB SER A 36 7.691 4.568 2.466 1.00 0.00 C ATOM 562 OG SER A 36 7.229 3.776 1.379 1.00 0.00 O ATOM 0 H SER A 36 9.709 5.378 1.422 1.00 0.00 H new ATOM 0 HA SER A 36 9.150 4.089 4.020 1.00 0.00 H new ATOM 0 HB2 SER A 36 6.970 4.543 3.283 1.00 0.00 H new ATOM 0 HB3 SER A 36 7.789 5.609 2.158 1.00 0.00 H new ATOM 0 HG SER A 36 7.988 3.316 0.964 1.00 0.00 H new ATOM 568 N TYR A 37 9.395 1.700 3.515 1.00 0.00 N ATOM 569 CA TYR A 37 9.533 0.251 3.198 1.00 0.00 C ATOM 570 C TYR A 37 8.168 -0.328 2.826 1.00 0.00 C ATOM 571 O TYR A 37 7.306 -0.497 3.665 1.00 0.00 O ATOM 572 CB TYR A 37 10.057 -0.392 4.481 1.00 0.00 C ATOM 573 CG TYR A 37 11.286 -1.208 4.167 1.00 0.00 C ATOM 574 CD1 TYR A 37 11.159 -2.544 3.770 1.00 0.00 C ATOM 575 CD2 TYR A 37 12.555 -0.626 4.273 1.00 0.00 C ATOM 576 CE1 TYR A 37 12.302 -3.299 3.480 1.00 0.00 C ATOM 577 CE2 TYR A 37 13.697 -1.381 3.982 1.00 0.00 C ATOM 578 CZ TYR A 37 13.571 -2.718 3.585 1.00 0.00 C ATOM 579 OH TYR A 37 14.698 -3.462 3.301 1.00 0.00 O ATOM 0 H TYR A 37 9.478 1.940 4.503 1.00 0.00 H new ATOM 0 HA TYR A 37 10.202 0.071 2.356 1.00 0.00 H new ATOM 0 HB2 TYR A 37 10.296 0.377 5.215 1.00 0.00 H new ATOM 0 HB3 TYR A 37 9.289 -1.027 4.923 1.00 0.00 H new ATOM 0 HD1 TYR A 37 10.180 -2.992 3.687 1.00 0.00 H new ATOM 0 HD2 TYR A 37 12.653 0.405 4.579 1.00 0.00 H new ATOM 0 HE1 TYR A 37 12.204 -4.330 3.175 1.00 0.00 H new ATOM 0 HE2 TYR A 37 14.676 -0.932 4.064 1.00 0.00 H new ATOM 0 HH TYR A 37 15.496 -2.906 3.423 1.00 0.00 H new ATOM 589 N GLY A 38 7.959 -0.624 1.573 1.00 0.00 N ATOM 590 CA GLY A 38 6.644 -1.180 1.152 1.00 0.00 C ATOM 591 C GLY A 38 6.760 -2.689 0.932 1.00 0.00 C ATOM 592 O GLY A 38 7.696 -3.169 0.322 1.00 0.00 O ATOM 0 H GLY A 38 8.641 -0.505 0.824 1.00 0.00 H new ATOM 0 HA2 GLY A 38 5.892 -0.972 1.913 1.00 0.00 H new ATOM 0 HA3 GLY A 38 6.312 -0.695 0.234 1.00 0.00 H new ATOM 596 N TYR A 39 5.810 -3.438 1.419 1.00 0.00 N ATOM 597 CA TYR A 39 5.851 -4.916 1.236 1.00 0.00 C ATOM 598 C TYR A 39 4.527 -5.533 1.691 1.00 0.00 C ATOM 599 O TYR A 39 3.702 -4.876 2.295 1.00 0.00 O ATOM 600 CB TYR A 39 7.003 -5.401 2.117 1.00 0.00 C ATOM 601 CG TYR A 39 6.825 -4.878 3.523 1.00 0.00 C ATOM 602 CD1 TYR A 39 7.231 -3.576 3.843 1.00 0.00 C ATOM 603 CD2 TYR A 39 6.258 -5.696 4.508 1.00 0.00 C ATOM 604 CE1 TYR A 39 7.068 -3.093 5.148 1.00 0.00 C ATOM 605 CE2 TYR A 39 6.096 -5.213 5.812 1.00 0.00 C ATOM 606 CZ TYR A 39 6.501 -3.911 6.132 1.00 0.00 C ATOM 607 OH TYR A 39 6.340 -3.434 7.417 1.00 0.00 O ATOM 0 H TYR A 39 5.004 -3.089 1.938 1.00 0.00 H new ATOM 0 HA TYR A 39 5.997 -5.200 0.194 1.00 0.00 H new ATOM 0 HB2 TYR A 39 7.033 -6.491 2.125 1.00 0.00 H new ATOM 0 HB3 TYR A 39 7.954 -5.059 1.709 1.00 0.00 H new ATOM 0 HD1 TYR A 39 7.669 -2.945 3.084 1.00 0.00 H new ATOM 0 HD2 TYR A 39 5.946 -6.700 4.262 1.00 0.00 H new ATOM 0 HE1 TYR A 39 7.380 -2.089 5.395 1.00 0.00 H new ATOM 0 HE2 TYR A 39 5.659 -5.844 6.571 1.00 0.00 H new ATOM 0 HH TYR A 39 5.719 -2.676 7.409 1.00 0.00 H new ATOM 617 N CYS A 40 4.314 -6.786 1.404 1.00 0.00 N ATOM 618 CA CYS A 40 3.039 -7.437 1.819 1.00 0.00 C ATOM 619 C CYS A 40 3.002 -7.605 3.341 1.00 0.00 C ATOM 620 O CYS A 40 3.637 -8.480 3.896 1.00 0.00 O ATOM 621 CB CYS A 40 3.044 -8.799 1.123 1.00 0.00 C ATOM 622 SG CYS A 40 1.761 -9.855 1.843 1.00 0.00 S ATOM 0 H CYS A 40 4.966 -7.388 0.901 1.00 0.00 H new ATOM 0 HA CYS A 40 2.164 -6.847 1.546 1.00 0.00 H new ATOM 0 HB2 CYS A 40 2.868 -8.673 0.055 1.00 0.00 H new ATOM 0 HB3 CYS A 40 4.021 -9.271 1.232 1.00 0.00 H new ATOM 627 N TYR A 41 2.259 -6.773 4.016 1.00 0.00 N ATOM 628 CA TYR A 41 2.175 -6.880 5.501 1.00 0.00 C ATOM 629 C TYR A 41 0.721 -7.090 5.928 1.00 0.00 C ATOM 630 O TYR A 41 -0.147 -6.296 5.621 1.00 0.00 O ATOM 631 CB TYR A 41 2.702 -5.545 6.023 1.00 0.00 C ATOM 632 CG TYR A 41 2.960 -5.649 7.507 1.00 0.00 C ATOM 633 CD1 TYR A 41 3.847 -6.615 7.997 1.00 0.00 C ATOM 634 CD2 TYR A 41 2.314 -4.778 8.393 1.00 0.00 C ATOM 635 CE1 TYR A 41 4.088 -6.710 9.374 1.00 0.00 C ATOM 636 CE2 TYR A 41 2.554 -4.873 9.769 1.00 0.00 C ATOM 637 CZ TYR A 41 3.441 -5.839 10.259 1.00 0.00 C ATOM 638 OH TYR A 41 3.679 -5.932 11.615 1.00 0.00 O ATOM 0 H TYR A 41 1.705 -6.022 3.604 1.00 0.00 H new ATOM 0 HA TYR A 41 2.747 -7.722 5.891 1.00 0.00 H new ATOM 0 HB2 TYR A 41 3.621 -5.276 5.502 1.00 0.00 H new ATOM 0 HB3 TYR A 41 1.979 -4.754 5.824 1.00 0.00 H new ATOM 0 HD1 TYR A 41 4.345 -7.287 7.314 1.00 0.00 H new ATOM 0 HD2 TYR A 41 1.630 -4.033 8.015 1.00 0.00 H new ATOM 0 HE1 TYR A 41 4.772 -7.455 9.753 1.00 0.00 H new ATOM 0 HE2 TYR A 41 2.055 -4.201 10.452 1.00 0.00 H new ATOM 0 HH TYR A 41 3.152 -5.254 12.087 1.00 0.00 H new ATOM 648 N GLY A 42 0.445 -8.154 6.628 1.00 0.00 N ATOM 649 CA GLY A 42 -0.955 -8.413 7.066 1.00 0.00 C ATOM 650 C GLY A 42 -1.808 -8.766 5.847 1.00 0.00 C ATOM 651 O GLY A 42 -2.930 -8.319 5.710 1.00 0.00 O ATOM 0 H GLY A 42 1.127 -8.855 6.916 1.00 0.00 H new ATOM 0 HA2 GLY A 42 -0.977 -9.229 7.789 1.00 0.00 H new ATOM 0 HA3 GLY A 42 -1.361 -7.533 7.566 1.00 0.00 H new ATOM 655 N PHE A 43 -1.283 -9.565 4.959 1.00 0.00 N ATOM 656 CA PHE A 43 -2.059 -9.949 3.744 1.00 0.00 C ATOM 657 C PHE A 43 -2.472 -8.697 2.965 1.00 0.00 C ATOM 658 O PHE A 43 -3.497 -8.667 2.314 1.00 0.00 O ATOM 659 CB PHE A 43 -3.286 -10.691 4.272 1.00 0.00 C ATOM 660 CG PHE A 43 -2.927 -12.138 4.519 1.00 0.00 C ATOM 661 CD1 PHE A 43 -2.305 -12.885 3.510 1.00 0.00 C ATOM 662 CD2 PHE A 43 -3.213 -12.734 5.754 1.00 0.00 C ATOM 663 CE1 PHE A 43 -1.970 -14.225 3.735 1.00 0.00 C ATOM 664 CE2 PHE A 43 -2.877 -14.075 5.979 1.00 0.00 C ATOM 665 CZ PHE A 43 -2.255 -14.820 4.969 1.00 0.00 C ATOM 0 H PHE A 43 -0.349 -9.970 5.022 1.00 0.00 H new ATOM 0 HA PHE A 43 -1.479 -10.568 3.060 1.00 0.00 H new ATOM 0 HB2 PHE A 43 -3.636 -10.228 5.195 1.00 0.00 H new ATOM 0 HB3 PHE A 43 -4.103 -10.625 3.553 1.00 0.00 H new ATOM 0 HD1 PHE A 43 -2.084 -12.426 2.558 1.00 0.00 H new ATOM 0 HD2 PHE A 43 -3.693 -12.159 6.533 1.00 0.00 H new ATOM 0 HE1 PHE A 43 -1.491 -14.800 2.956 1.00 0.00 H new ATOM 0 HE2 PHE A 43 -3.097 -14.535 6.931 1.00 0.00 H new ATOM 0 HZ PHE A 43 -1.995 -15.854 5.143 1.00 0.00 H new ATOM 675 N GLY A 44 -1.676 -7.665 3.027 1.00 0.00 N ATOM 676 CA GLY A 44 -2.010 -6.414 2.291 1.00 0.00 C ATOM 677 C GLY A 44 -0.739 -5.585 2.100 1.00 0.00 C ATOM 678 O GLY A 44 0.174 -5.638 2.900 1.00 0.00 O ATOM 0 H GLY A 44 -0.806 -7.635 3.558 1.00 0.00 H new ATOM 0 HA2 GLY A 44 -2.450 -6.654 1.323 1.00 0.00 H new ATOM 0 HA3 GLY A 44 -2.753 -5.840 2.845 1.00 0.00 H new ATOM 682 N CYS A 45 -0.667 -4.821 1.043 1.00 0.00 N ATOM 683 CA CYS A 45 0.552 -3.996 0.803 1.00 0.00 C ATOM 684 C CYS A 45 0.620 -2.838 1.806 1.00 0.00 C ATOM 685 O CYS A 45 -0.156 -1.906 1.747 1.00 0.00 O ATOM 686 CB CYS A 45 0.396 -3.463 -0.623 1.00 0.00 C ATOM 687 SG CYS A 45 1.780 -4.033 -1.639 1.00 0.00 S ATOM 0 H CYS A 45 -1.398 -4.733 0.337 1.00 0.00 H new ATOM 0 HA CYS A 45 1.469 -4.573 0.925 1.00 0.00 H new ATOM 0 HB2 CYS A 45 -0.547 -3.806 -1.049 1.00 0.00 H new ATOM 0 HB3 CYS A 45 0.363 -2.374 -0.613 1.00 0.00 H new ATOM 692 N TYR A 46 1.549 -2.889 2.723 1.00 0.00 N ATOM 693 CA TYR A 46 1.676 -1.789 3.725 1.00 0.00 C ATOM 694 C TYR A 46 2.997 -1.048 3.513 1.00 0.00 C ATOM 695 O TYR A 46 4.017 -1.650 3.245 1.00 0.00 O ATOM 696 CB TYR A 46 1.667 -2.484 5.089 1.00 0.00 C ATOM 697 CG TYR A 46 1.452 -1.458 6.177 1.00 0.00 C ATOM 698 CD1 TYR A 46 0.162 -0.986 6.450 1.00 0.00 C ATOM 699 CD2 TYR A 46 2.542 -0.979 6.915 1.00 0.00 C ATOM 700 CE1 TYR A 46 -0.038 -0.035 7.458 1.00 0.00 C ATOM 701 CE2 TYR A 46 2.342 -0.028 7.923 1.00 0.00 C ATOM 702 CZ TYR A 46 1.052 0.444 8.195 1.00 0.00 C ATOM 703 OH TYR A 46 0.854 1.382 9.189 1.00 0.00 O ATOM 0 H TYR A 46 2.226 -3.645 2.822 1.00 0.00 H new ATOM 0 HA TYR A 46 0.874 -1.056 3.640 1.00 0.00 H new ATOM 0 HB2 TYR A 46 0.877 -3.234 5.121 1.00 0.00 H new ATOM 0 HB3 TYR A 46 2.610 -3.007 5.249 1.00 0.00 H new ATOM 0 HD1 TYR A 46 -0.679 -1.356 5.883 1.00 0.00 H new ATOM 0 HD2 TYR A 46 3.537 -1.343 6.706 1.00 0.00 H new ATOM 0 HE1 TYR A 46 -1.033 0.329 7.667 1.00 0.00 H new ATOM 0 HE2 TYR A 46 3.183 0.342 8.491 1.00 0.00 H new ATOM 0 HH TYR A 46 1.533 1.267 9.887 1.00 0.00 H new ATOM 713 N CYS A 47 2.994 0.252 3.628 1.00 0.00 N ATOM 714 CA CYS A 47 4.264 1.007 3.427 1.00 0.00 C ATOM 715 C CYS A 47 4.545 1.906 4.632 1.00 0.00 C ATOM 716 O CYS A 47 3.675 2.594 5.127 1.00 0.00 O ATOM 717 CB CYS A 47 4.038 1.843 2.167 1.00 0.00 C ATOM 718 SG CYS A 47 3.741 0.744 0.758 1.00 0.00 S ATOM 0 H CYS A 47 2.176 0.820 3.850 1.00 0.00 H new ATOM 0 HA CYS A 47 5.124 0.345 3.323 1.00 0.00 H new ATOM 0 HB2 CYS A 47 3.187 2.509 2.308 1.00 0.00 H new ATOM 0 HB3 CYS A 47 4.907 2.472 1.974 1.00 0.00 H new ATOM 723 N GLU A 48 5.760 1.903 5.108 1.00 0.00 N ATOM 724 CA GLU A 48 6.108 2.757 6.279 1.00 0.00 C ATOM 725 C GLU A 48 7.024 3.900 5.836 1.00 0.00 C ATOM 726 O GLU A 48 8.232 3.784 5.861 1.00 0.00 O ATOM 727 CB GLU A 48 6.845 1.825 7.242 1.00 0.00 C ATOM 728 CG GLU A 48 5.866 0.799 7.816 1.00 0.00 C ATOM 729 CD GLU A 48 6.537 -0.575 7.865 1.00 0.00 C ATOM 730 OE1 GLU A 48 7.536 -0.750 7.187 1.00 0.00 O ATOM 731 OE2 GLU A 48 6.040 -1.430 8.580 1.00 0.00 O ATOM 0 H GLU A 48 6.528 1.345 4.736 1.00 0.00 H new ATOM 0 HA GLU A 48 5.230 3.208 6.741 1.00 0.00 H new ATOM 0 HB2 GLU A 48 7.657 1.316 6.722 1.00 0.00 H new ATOM 0 HB3 GLU A 48 7.296 2.403 8.049 1.00 0.00 H new ATOM 0 HG2 GLU A 48 5.554 1.099 8.816 1.00 0.00 H new ATOM 0 HG3 GLU A 48 4.967 0.755 7.201 1.00 0.00 H new ATOM 738 N GLY A 49 6.460 5.005 5.428 1.00 0.00 N ATOM 739 CA GLY A 49 7.307 6.149 4.981 1.00 0.00 C ATOM 740 C GLY A 49 6.484 7.105 4.112 1.00 0.00 C ATOM 741 O GLY A 49 6.852 8.247 3.926 1.00 0.00 O ATOM 0 H GLY A 49 5.454 5.165 5.385 1.00 0.00 H new ATOM 0 HA2 GLY A 49 7.701 6.680 5.847 1.00 0.00 H new ATOM 0 HA3 GLY A 49 8.164 5.779 4.418 1.00 0.00 H new ATOM 745 N LEU A 50 5.380 6.642 3.574 1.00 0.00 N ATOM 746 CA LEU A 50 4.531 7.517 2.709 1.00 0.00 C ATOM 747 C LEU A 50 4.560 8.971 3.206 1.00 0.00 C ATOM 748 O LEU A 50 4.294 9.226 4.364 1.00 0.00 O ATOM 749 CB LEU A 50 3.113 6.948 2.847 1.00 0.00 C ATOM 750 CG LEU A 50 3.045 5.486 2.362 1.00 0.00 C ATOM 751 CD1 LEU A 50 4.199 5.163 1.404 1.00 0.00 C ATOM 752 CD2 LEU A 50 3.106 4.546 3.568 1.00 0.00 C ATOM 0 H LEU A 50 5.031 5.692 3.698 1.00 0.00 H new ATOM 0 HA LEU A 50 4.882 7.528 1.677 1.00 0.00 H new ATOM 0 HB2 LEU A 50 2.797 7.003 3.889 1.00 0.00 H new ATOM 0 HB3 LEU A 50 2.417 7.557 2.270 1.00 0.00 H new ATOM 0 HG LEU A 50 2.106 5.347 1.825 1.00 0.00 H new ATOM 0 HD11 LEU A 50 4.123 4.125 1.080 1.00 0.00 H new ATOM 0 HD12 LEU A 50 4.145 5.819 0.535 1.00 0.00 H new ATOM 0 HD13 LEU A 50 5.150 5.315 1.915 1.00 0.00 H new ATOM 0 HD21 LEU A 50 3.058 3.512 3.226 1.00 0.00 H new ATOM 0 HD22 LEU A 50 4.039 4.707 4.108 1.00 0.00 H new ATOM 0 HD23 LEU A 50 2.264 4.749 4.230 1.00 0.00 H new ATOM 764 N PRO A 51 4.883 9.886 2.320 1.00 0.00 N ATOM 765 CA PRO A 51 4.940 11.316 2.700 1.00 0.00 C ATOM 766 C PRO A 51 3.586 11.770 3.249 1.00 0.00 C ATOM 767 O PRO A 51 2.596 11.074 3.142 1.00 0.00 O ATOM 768 CB PRO A 51 5.266 12.007 1.372 1.00 0.00 C ATOM 769 CG PRO A 51 5.464 10.928 0.289 1.00 0.00 C ATOM 770 CD PRO A 51 5.203 9.550 0.912 1.00 0.00 C ATOM 0 HA PRO A 51 5.666 11.539 3.482 1.00 0.00 H new ATOM 0 HB2 PRO A 51 4.459 12.682 1.089 1.00 0.00 H new ATOM 0 HB3 PRO A 51 6.167 12.612 1.472 1.00 0.00 H new ATOM 0 HG2 PRO A 51 4.783 11.100 -0.545 1.00 0.00 H new ATOM 0 HG3 PRO A 51 6.477 10.976 -0.111 1.00 0.00 H new ATOM 0 HD2 PRO A 51 4.378 9.033 0.421 1.00 0.00 H new ATOM 0 HD3 PRO A 51 6.075 8.900 0.839 1.00 0.00 H new ATOM 778 N ASP A 52 3.537 12.927 3.846 1.00 0.00 N ATOM 779 CA ASP A 52 2.248 13.418 4.413 1.00 0.00 C ATOM 780 C ASP A 52 1.269 13.790 3.293 1.00 0.00 C ATOM 781 O ASP A 52 0.074 13.853 3.501 1.00 0.00 O ATOM 782 CB ASP A 52 2.623 14.655 5.230 1.00 0.00 C ATOM 783 CG ASP A 52 1.404 15.134 6.022 1.00 0.00 C ATOM 784 OD1 ASP A 52 0.550 15.772 5.429 1.00 0.00 O ATOM 785 OD2 ASP A 52 1.345 14.852 7.207 1.00 0.00 O ATOM 0 H ASP A 52 4.332 13.555 3.967 1.00 0.00 H new ATOM 0 HA ASP A 52 1.753 12.659 5.019 1.00 0.00 H new ATOM 0 HB2 ASP A 52 3.442 14.420 5.910 1.00 0.00 H new ATOM 0 HB3 ASP A 52 2.975 15.447 4.569 1.00 0.00 H new ATOM 790 N SER A 53 1.761 14.043 2.110 1.00 0.00 N ATOM 791 CA SER A 53 0.849 14.418 0.992 1.00 0.00 C ATOM 792 C SER A 53 0.356 13.173 0.247 1.00 0.00 C ATOM 793 O SER A 53 -0.265 13.271 -0.794 1.00 0.00 O ATOM 794 CB SER A 53 1.700 15.289 0.072 1.00 0.00 C ATOM 795 OG SER A 53 2.589 16.073 0.857 1.00 0.00 O ATOM 0 H SER A 53 2.752 14.006 1.870 1.00 0.00 H new ATOM 0 HA SER A 53 -0.041 14.936 1.348 1.00 0.00 H new ATOM 0 HB2 SER A 53 2.263 14.664 -0.621 1.00 0.00 H new ATOM 0 HB3 SER A 53 1.061 15.936 -0.529 1.00 0.00 H new ATOM 0 HG SER A 53 3.138 16.632 0.269 1.00 0.00 H new ATOM 801 N THR A 54 0.623 12.005 0.764 1.00 0.00 N ATOM 802 CA THR A 54 0.164 10.764 0.072 1.00 0.00 C ATOM 803 C THR A 54 -1.118 10.234 0.719 1.00 0.00 C ATOM 804 O THR A 54 -1.386 10.475 1.879 1.00 0.00 O ATOM 805 CB THR A 54 1.299 9.756 0.256 1.00 0.00 C ATOM 806 OG1 THR A 54 2.458 10.426 0.730 1.00 0.00 O ATOM 807 CG2 THR A 54 1.608 9.080 -1.081 1.00 0.00 C ATOM 0 H THR A 54 1.137 11.855 1.632 1.00 0.00 H new ATOM 0 HA THR A 54 -0.058 10.946 -0.980 1.00 0.00 H new ATOM 0 HB THR A 54 0.996 9.000 0.981 1.00 0.00 H new ATOM 0 HG1 THR A 54 2.490 10.373 1.708 1.00 0.00 H new ATOM 0 HG21 THR A 54 2.417 8.362 -0.947 1.00 0.00 H new ATOM 0 HG22 THR A 54 0.719 8.562 -1.441 1.00 0.00 H new ATOM 0 HG23 THR A 54 1.908 9.834 -1.809 1.00 0.00 H new ATOM 815 N GLN A 55 -1.906 9.507 -0.022 1.00 0.00 N ATOM 816 CA GLN A 55 -3.164 8.950 0.550 1.00 0.00 C ATOM 817 C GLN A 55 -2.961 7.477 0.921 1.00 0.00 C ATOM 818 O GLN A 55 -2.092 6.811 0.393 1.00 0.00 O ATOM 819 CB GLN A 55 -4.202 9.086 -0.564 1.00 0.00 C ATOM 820 CG GLN A 55 -5.602 9.147 0.048 1.00 0.00 C ATOM 821 CD GLN A 55 -5.856 10.550 0.604 1.00 0.00 C ATOM 822 OE1 GLN A 55 -6.122 11.472 -0.141 1.00 0.00 O ATOM 823 NE2 GLN A 55 -5.786 10.753 1.893 1.00 0.00 N ATOM 0 H GLN A 55 -1.734 9.274 -1.000 1.00 0.00 H new ATOM 0 HA GLN A 55 -3.474 9.469 1.457 1.00 0.00 H new ATOM 0 HB2 GLN A 55 -4.009 9.986 -1.147 1.00 0.00 H new ATOM 0 HB3 GLN A 55 -4.129 8.241 -1.249 1.00 0.00 H new ATOM 0 HG2 GLN A 55 -6.351 8.902 -0.705 1.00 0.00 H new ATOM 0 HG3 GLN A 55 -5.695 8.407 0.843 1.00 0.00 H new ATOM 0 HE21 GLN A 55 -5.563 9.980 2.520 1.00 0.00 H new ATOM 0 HE22 GLN A 55 -5.955 11.685 2.272 1.00 0.00 H new ATOM 832 N THR A 56 -3.753 6.960 1.822 1.00 0.00 N ATOM 833 CA THR A 56 -3.596 5.529 2.217 1.00 0.00 C ATOM 834 C THR A 56 -4.966 4.884 2.445 1.00 0.00 C ATOM 835 O THR A 56 -5.986 5.543 2.428 1.00 0.00 O ATOM 836 CB THR A 56 -2.794 5.557 3.519 1.00 0.00 C ATOM 837 OG1 THR A 56 -2.900 4.294 4.161 1.00 0.00 O ATOM 838 CG2 THR A 56 -3.343 6.646 4.441 1.00 0.00 C ATOM 0 H THR A 56 -4.500 7.464 2.300 1.00 0.00 H new ATOM 0 HA THR A 56 -3.096 4.945 1.444 1.00 0.00 H new ATOM 0 HB THR A 56 -1.748 5.770 3.297 1.00 0.00 H new ATOM 0 HG1 THR A 56 -2.832 4.414 5.131 1.00 0.00 H new ATOM 0 HG21 THR A 56 -2.769 6.662 5.367 1.00 0.00 H new ATOM 0 HG22 THR A 56 -3.263 7.615 3.948 1.00 0.00 H new ATOM 0 HG23 THR A 56 -4.389 6.439 4.666 1.00 0.00 H new ATOM 846 N TRP A 57 -4.991 3.596 2.656 1.00 0.00 N ATOM 847 CA TRP A 57 -6.285 2.893 2.883 1.00 0.00 C ATOM 848 C TRP A 57 -6.550 2.746 4.388 1.00 0.00 C ATOM 849 O TRP A 57 -5.624 2.716 5.173 1.00 0.00 O ATOM 850 CB TRP A 57 -6.082 1.521 2.239 1.00 0.00 C ATOM 851 CG TRP A 57 -7.380 1.015 1.698 1.00 0.00 C ATOM 852 CD1 TRP A 57 -7.992 1.478 0.583 1.00 0.00 C ATOM 853 CD2 TRP A 57 -8.236 -0.038 2.226 1.00 0.00 C ATOM 854 NE1 TRP A 57 -9.169 0.776 0.395 1.00 0.00 N ATOM 855 CE2 TRP A 57 -9.364 -0.170 1.383 1.00 0.00 C ATOM 856 CE3 TRP A 57 -8.143 -0.883 3.346 1.00 0.00 C ATOM 857 CZ2 TRP A 57 -10.365 -1.108 1.641 1.00 0.00 C ATOM 858 CZ3 TRP A 57 -9.148 -1.828 3.609 1.00 0.00 C ATOM 859 CH2 TRP A 57 -10.257 -1.940 2.760 1.00 0.00 C ATOM 0 H TRP A 57 -4.165 2.997 2.681 1.00 0.00 H new ATOM 0 HA TRP A 57 -7.137 3.429 2.465 1.00 0.00 H new ATOM 0 HB2 TRP A 57 -5.347 1.591 1.437 1.00 0.00 H new ATOM 0 HB3 TRP A 57 -5.686 0.820 2.974 1.00 0.00 H new ATOM 0 HD1 TRP A 57 -7.622 2.267 -0.055 1.00 0.00 H new ATOM 0 HE1 TRP A 57 -9.814 0.937 -0.378 1.00 0.00 H new ATOM 0 HE3 TRP A 57 -7.293 -0.805 4.008 1.00 0.00 H new ATOM 0 HZ2 TRP A 57 -11.216 -1.191 0.982 1.00 0.00 H new ATOM 0 HZ3 TRP A 57 -9.066 -2.473 4.471 1.00 0.00 H new ATOM 0 HH2 TRP A 57 -11.027 -2.668 2.969 1.00 0.00 H new ATOM 870 N PRO A 58 -7.809 2.721 4.751 1.00 0.00 N ATOM 871 CA PRO A 58 -8.915 2.967 3.792 1.00 0.00 C ATOM 872 C PRO A 58 -8.969 4.446 3.394 1.00 0.00 C ATOM 873 O PRO A 58 -8.549 5.313 4.133 1.00 0.00 O ATOM 874 CB PRO A 58 -10.151 2.585 4.610 1.00 0.00 C ATOM 875 CG PRO A 58 -9.716 2.315 6.064 1.00 0.00 C ATOM 876 CD PRO A 58 -8.189 2.432 6.151 1.00 0.00 C ATOM 0 HA PRO A 58 -8.816 2.411 2.860 1.00 0.00 H new ATOM 0 HB2 PRO A 58 -10.888 3.388 4.579 1.00 0.00 H new ATOM 0 HB3 PRO A 58 -10.626 1.700 4.187 1.00 0.00 H new ATOM 0 HG2 PRO A 58 -10.189 3.029 6.738 1.00 0.00 H new ATOM 0 HG3 PRO A 58 -10.037 1.321 6.376 1.00 0.00 H new ATOM 0 HD2 PRO A 58 -7.881 3.229 6.828 1.00 0.00 H new ATOM 0 HD3 PRO A 58 -7.732 1.512 6.514 1.00 0.00 H new ATOM 884 N LEU A 59 -9.494 4.739 2.236 1.00 0.00 N ATOM 885 CA LEU A 59 -9.588 6.162 1.797 1.00 0.00 C ATOM 886 C LEU A 59 -10.510 6.936 2.748 1.00 0.00 C ATOM 887 O LEU A 59 -11.133 6.351 3.612 1.00 0.00 O ATOM 888 CB LEU A 59 -10.194 6.101 0.394 1.00 0.00 C ATOM 889 CG LEU A 59 -9.133 6.468 -0.645 1.00 0.00 C ATOM 890 CD1 LEU A 59 -8.084 5.356 -0.717 1.00 0.00 C ATOM 891 CD2 LEU A 59 -9.797 6.630 -2.015 1.00 0.00 C ATOM 0 H LEU A 59 -9.862 4.056 1.574 1.00 0.00 H new ATOM 0 HA LEU A 59 -8.622 6.668 1.800 1.00 0.00 H new ATOM 0 HB2 LEU A 59 -10.578 5.100 0.197 1.00 0.00 H new ATOM 0 HB3 LEU A 59 -11.039 6.786 0.323 1.00 0.00 H new ATOM 0 HG LEU A 59 -8.653 7.404 -0.359 1.00 0.00 H new ATOM 0 HD11 LEU A 59 -7.328 5.617 -1.457 1.00 0.00 H new ATOM 0 HD12 LEU A 59 -7.612 5.238 0.258 1.00 0.00 H new ATOM 0 HD13 LEU A 59 -8.565 4.420 -1.003 1.00 0.00 H new ATOM 0 HD21 LEU A 59 -9.042 6.892 -2.757 1.00 0.00 H new ATOM 0 HD22 LEU A 59 -10.276 5.693 -2.300 1.00 0.00 H new ATOM 0 HD23 LEU A 59 -10.546 7.420 -1.965 1.00 0.00 H new ATOM 903 N PRO A 60 -10.573 8.230 2.562 1.00 0.00 N ATOM 904 CA PRO A 60 -11.431 9.083 3.418 1.00 0.00 C ATOM 905 C PRO A 60 -12.876 8.583 3.377 1.00 0.00 C ATOM 906 O PRO A 60 -13.149 7.486 2.931 1.00 0.00 O ATOM 907 CB PRO A 60 -11.297 10.460 2.758 1.00 0.00 C ATOM 908 CG PRO A 60 -10.278 10.359 1.605 1.00 0.00 C ATOM 909 CD PRO A 60 -9.801 8.906 1.493 1.00 0.00 C ATOM 0 HA PRO A 60 -11.148 9.087 4.471 1.00 0.00 H new ATOM 0 HB2 PRO A 60 -12.263 10.793 2.380 1.00 0.00 H new ATOM 0 HB3 PRO A 60 -10.969 11.199 3.489 1.00 0.00 H new ATOM 0 HG2 PRO A 60 -10.735 10.680 0.669 1.00 0.00 H new ATOM 0 HG3 PRO A 60 -9.432 11.021 1.790 1.00 0.00 H new ATOM 0 HD2 PRO A 60 -10.013 8.484 0.511 1.00 0.00 H new ATOM 0 HD3 PRO A 60 -8.726 8.819 1.652 1.00 0.00 H new ATOM 917 N ASN A 61 -13.805 9.377 3.829 1.00 0.00 N ATOM 918 CA ASN A 61 -15.228 8.936 3.800 1.00 0.00 C ATOM 919 C ASN A 61 -15.541 8.353 2.424 1.00 0.00 C ATOM 920 O ASN A 61 -16.421 7.530 2.264 1.00 0.00 O ATOM 921 CB ASN A 61 -16.050 10.200 4.055 1.00 0.00 C ATOM 922 CG ASN A 61 -16.505 10.228 5.516 1.00 0.00 C ATOM 923 OD1 ASN A 61 -16.713 9.194 6.119 1.00 0.00 O ATOM 924 ND2 ASN A 61 -16.667 11.377 6.114 1.00 0.00 N ATOM 0 H ASN A 61 -13.643 10.307 4.215 1.00 0.00 H new ATOM 0 HA ASN A 61 -15.448 8.168 4.541 1.00 0.00 H new ATOM 0 HB2 ASN A 61 -15.454 11.085 3.832 1.00 0.00 H new ATOM 0 HB3 ASN A 61 -16.916 10.223 3.393 1.00 0.00 H new ATOM 0 HD21 ASN A 61 -16.968 11.407 7.088 1.00 0.00 H new ATOM 0 HD22 ASN A 61 -16.492 12.245 5.607 1.00 0.00 H new ATOM 931 N LYS A 62 -14.809 8.772 1.430 1.00 0.00 N ATOM 932 CA LYS A 62 -15.034 8.247 0.054 1.00 0.00 C ATOM 933 C LYS A 62 -14.227 6.960 -0.147 1.00 0.00 C ATOM 934 O LYS A 62 -13.386 6.871 -1.020 1.00 0.00 O ATOM 935 CB LYS A 62 -14.525 9.350 -0.874 1.00 0.00 C ATOM 936 CG LYS A 62 -15.207 9.231 -2.236 1.00 0.00 C ATOM 937 CD LYS A 62 -14.476 10.116 -3.248 1.00 0.00 C ATOM 938 CE LYS A 62 -15.277 11.399 -3.480 1.00 0.00 C ATOM 939 NZ LYS A 62 -14.459 12.481 -2.862 1.00 0.00 N ATOM 0 H LYS A 62 -14.060 9.460 1.512 1.00 0.00 H new ATOM 0 HA LYS A 62 -16.079 8.005 -0.138 1.00 0.00 H new ATOM 0 HB2 LYS A 62 -14.729 10.328 -0.438 1.00 0.00 H new ATOM 0 HB3 LYS A 62 -13.444 9.272 -0.989 1.00 0.00 H new ATOM 0 HG2 LYS A 62 -15.198 8.194 -2.570 1.00 0.00 H new ATOM 0 HG3 LYS A 62 -16.252 9.533 -2.160 1.00 0.00 H new ATOM 0 HD2 LYS A 62 -13.479 10.359 -2.881 1.00 0.00 H new ATOM 0 HD3 LYS A 62 -14.347 9.580 -4.189 1.00 0.00 H new ATOM 0 HE2 LYS A 62 -15.433 11.580 -4.543 1.00 0.00 H new ATOM 0 HE3 LYS A 62 -16.263 11.338 -3.019 1.00 0.00 H new ATOM 0 HZ1 LYS A 62 -14.944 13.393 -2.981 1.00 0.00 H new ATOM 0 HZ2 LYS A 62 -14.333 12.285 -1.848 1.00 0.00 H new ATOM 0 HZ3 LYS A 62 -13.529 12.520 -3.325 1.00 0.00 H new ATOM 953 N THR A 63 -14.474 5.966 0.664 1.00 0.00 N ATOM 954 CA THR A 63 -13.721 4.684 0.535 1.00 0.00 C ATOM 955 C THR A 63 -13.958 4.051 -0.835 1.00 0.00 C ATOM 956 O THR A 63 -14.415 4.690 -1.762 1.00 0.00 O ATOM 957 CB THR A 63 -14.281 3.783 1.634 1.00 0.00 C ATOM 958 OG1 THR A 63 -13.499 2.600 1.719 1.00 0.00 O ATOM 959 CG2 THR A 63 -15.730 3.417 1.308 1.00 0.00 C ATOM 0 H THR A 63 -15.167 5.987 1.412 1.00 0.00 H new ATOM 0 HA THR A 63 -12.646 4.836 0.630 1.00 0.00 H new ATOM 0 HB THR A 63 -14.248 4.310 2.588 1.00 0.00 H new ATOM 0 HG1 THR A 63 -13.856 2.022 2.425 1.00 0.00 H new ATOM 0 HG21 THR A 63 -16.128 2.774 2.093 1.00 0.00 H new ATOM 0 HG22 THR A 63 -16.329 4.325 1.244 1.00 0.00 H new ATOM 0 HG23 THR A 63 -15.767 2.890 0.354 1.00 0.00 H new ATOM 967 N CYS A 64 -13.643 2.795 -0.961 1.00 0.00 N ATOM 968 CA CYS A 64 -13.840 2.096 -2.263 1.00 0.00 C ATOM 969 C CYS A 64 -15.132 1.275 -2.233 1.00 0.00 C ATOM 970 O CYS A 64 -15.907 1.391 -3.167 1.00 0.00 O ATOM 971 CB CYS A 64 -12.624 1.179 -2.405 1.00 0.00 C ATOM 972 SG CYS A 64 -12.395 0.737 -4.145 1.00 0.00 S ATOM 973 OXT CYS A 64 -15.323 0.543 -1.275 1.00 0.00 O ATOM 0 H CYS A 64 -13.255 2.217 -0.215 1.00 0.00 H new ATOM 0 HA CYS A 64 -13.927 2.792 -3.098 1.00 0.00 H new ATOM 0 HB2 CYS A 64 -11.733 1.679 -2.026 1.00 0.00 H new ATOM 0 HB3 CYS A 64 -12.763 0.279 -1.806 1.00 0.00 H new