USER MOD reduce.3.24.130724 H: found=0, std=0, add=469, rem=0, adj=13 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 3 TYR OH : rot 60:sc= -2.48! USER MOD Set 1.2: A 45 TYR OH : rot 180:sc= -0.753 USER MOD Single : A 1 THR N :NH3+ 176:sc= -0.055 (180deg=-0.0996) USER MOD Single : A 1 THR OG1 : rot 180:sc= 0 USER MOD Single : A 2 THR OG1 : rot 180:sc= -0.28 USER MOD Single : A 4 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 8 ASN : amide:sc= -0.144 X(o=-0.14,f=-0.034) USER MOD Single : A 10 LYS NZ :NH3+ 173:sc= 0 (180deg=-0.0784) USER MOD Single : A 11 GLN : amide:sc=-0.00191 X(o=-0.0019,f=0) USER MOD Single : A 13 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 18 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 28 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 29 TYR OH : rot 180:sc= 0 USER MOD Single : A 31 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 35 ASN : amide:sc= 0 X(o=0,f=-0.029) USER MOD Single : A 37 LYS NZ :NH3+ 165:sc= 0.281 (180deg=-0.0256) USER MOD Single : A 38 THR OG1 : rot 180:sc= 0 USER MOD Single : A 44 THR OG1 : rot 1:sc= 0.79 USER MOD Single : A 46 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 50 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 51 THR OG1 : rot 124:sc= -1.18 USER MOD Single : A 53 THR OG1 : rot 180:sc= -0.0219 USER MOD Single : A 55 THR OG1 : rot 180:sc= -0.772 USER MOD ----------------------------------------------------------------- ATOM 1 N THR A 1 2.354 -15.200 0.996 1.00 0.00 N ATOM 2 CA THR A 1 3.822 -15.292 1.207 1.00 0.00 C ATOM 3 C THR A 1 4.535 -14.046 0.687 1.00 0.00 C ATOM 4 O THR A 1 5.399 -13.492 1.362 1.00 0.00 O ATOM 5 CB THR A 1 4.344 -16.548 0.494 1.00 0.00 C ATOM 6 OG1 THR A 1 5.707 -16.764 0.805 1.00 0.00 O ATOM 7 CG2 THR A 1 4.226 -16.484 -1.014 1.00 0.00 C ATOM 0 H1 THR A 1 1.904 -16.088 1.297 1.00 0.00 H new ATOM 0 H2 THR A 1 1.972 -14.411 1.555 1.00 0.00 H new ATOM 0 H3 THR A 1 2.158 -15.037 -0.012 1.00 0.00 H new ATOM 0 HA THR A 1 4.026 -15.360 2.276 1.00 0.00 H new ATOM 0 HB THR A 1 3.715 -17.363 0.853 1.00 0.00 H new ATOM 0 HG1 THR A 1 6.024 -17.569 0.344 1.00 0.00 H new ATOM 0 HG21 THR A 1 4.614 -17.405 -1.449 1.00 0.00 H new ATOM 0 HG22 THR A 1 3.179 -16.364 -1.292 1.00 0.00 H new ATOM 0 HG23 THR A 1 4.800 -15.636 -1.388 1.00 0.00 H new ATOM 17 N THR A 2 4.170 -13.622 -0.519 1.00 0.00 N ATOM 18 CA THR A 2 4.774 -12.439 -1.128 1.00 0.00 C ATOM 19 C THR A 2 3.701 -11.474 -1.623 1.00 0.00 C ATOM 20 O THR A 2 2.842 -11.847 -2.422 1.00 0.00 O ATOM 21 CB THR A 2 5.683 -12.851 -2.290 1.00 0.00 C ATOM 22 OG1 THR A 2 6.452 -13.992 -1.948 1.00 0.00 O ATOM 23 CG2 THR A 2 6.643 -11.756 -2.708 1.00 0.00 C ATOM 0 H THR A 2 3.461 -14.078 -1.094 1.00 0.00 H new ATOM 0 HA THR A 2 5.370 -11.931 -0.369 1.00 0.00 H new ATOM 0 HB THR A 2 5.013 -13.066 -3.122 1.00 0.00 H new ATOM 0 HG1 THR A 2 7.024 -14.240 -2.704 1.00 0.00 H new ATOM 0 HG21 THR A 2 7.260 -12.109 -3.535 1.00 0.00 H new ATOM 0 HG22 THR A 2 6.079 -10.879 -3.025 1.00 0.00 H new ATOM 0 HG23 THR A 2 7.282 -11.492 -1.866 1.00 0.00 H new ATOM 31 N TYR A 3 3.758 -10.244 -1.138 1.00 0.00 N ATOM 32 CA TYR A 3 2.788 -9.226 -1.525 1.00 0.00 C ATOM 33 C TYR A 3 3.427 -8.162 -2.410 1.00 0.00 C ATOM 34 O TYR A 3 4.632 -7.912 -2.325 1.00 0.00 O ATOM 35 CB TYR A 3 2.197 -8.558 -0.287 1.00 0.00 C ATOM 36 CG TYR A 3 1.037 -9.299 0.330 1.00 0.00 C ATOM 37 CD1 TYR A 3 0.992 -10.687 0.350 1.00 0.00 C ATOM 38 CD2 TYR A 3 -0.018 -8.598 0.894 1.00 0.00 C ATOM 39 CE1 TYR A 3 -0.076 -11.356 0.916 1.00 0.00 C ATOM 40 CE2 TYR A 3 -1.090 -9.258 1.462 1.00 0.00 C ATOM 41 CZ TYR A 3 -1.114 -10.638 1.470 1.00 0.00 C ATOM 42 OH TYR A 3 -2.180 -11.300 2.035 1.00 0.00 O ATOM 0 H TYR A 3 4.465 -9.924 -0.476 1.00 0.00 H new ATOM 0 HA TYR A 3 1.997 -9.723 -2.088 1.00 0.00 H new ATOM 0 HB2 TYR A 3 2.982 -8.450 0.461 1.00 0.00 H new ATOM 0 HB3 TYR A 3 1.869 -7.553 -0.553 1.00 0.00 H new ATOM 0 HD1 TYR A 3 1.804 -11.252 -0.083 1.00 0.00 H new ATOM 0 HD2 TYR A 3 -0.001 -7.518 0.889 1.00 0.00 H new ATOM 0 HE1 TYR A 3 -0.097 -12.436 0.924 1.00 0.00 H new ATOM 0 HE2 TYR A 3 -1.904 -8.698 1.897 1.00 0.00 H new ATOM 0 HH TYR A 3 -1.861 -11.868 2.767 1.00 0.00 H new ATOM 52 N LYS A 4 2.609 -7.526 -3.247 1.00 0.00 N ATOM 53 CA LYS A 4 3.091 -6.476 -4.142 1.00 0.00 C ATOM 54 C LYS A 4 2.185 -5.246 -4.084 1.00 0.00 C ATOM 55 O LYS A 4 0.961 -5.366 -4.029 1.00 0.00 O ATOM 56 CB LYS A 4 3.180 -6.998 -5.578 1.00 0.00 C ATOM 57 CG LYS A 4 4.565 -6.851 -6.191 1.00 0.00 C ATOM 58 CD LYS A 4 5.186 -8.202 -6.507 1.00 0.00 C ATOM 59 CE LYS A 4 5.918 -8.179 -7.839 1.00 0.00 C ATOM 60 NZ LYS A 4 7.209 -7.443 -7.750 1.00 0.00 N ATOM 0 H LYS A 4 1.610 -7.719 -3.324 1.00 0.00 H new ATOM 0 HA LYS A 4 4.087 -6.182 -3.810 1.00 0.00 H new ATOM 0 HB2 LYS A 4 2.894 -8.050 -5.592 1.00 0.00 H new ATOM 0 HB3 LYS A 4 2.459 -6.463 -6.196 1.00 0.00 H new ATOM 0 HG2 LYS A 4 4.498 -6.259 -7.104 1.00 0.00 H new ATOM 0 HG3 LYS A 4 5.211 -6.305 -5.504 1.00 0.00 H new ATOM 0 HD2 LYS A 4 5.880 -8.479 -5.714 1.00 0.00 H new ATOM 0 HD3 LYS A 4 4.408 -8.965 -6.531 1.00 0.00 H new ATOM 0 HE2 LYS A 4 6.105 -9.201 -8.168 1.00 0.00 H new ATOM 0 HE3 LYS A 4 5.285 -7.712 -8.593 1.00 0.00 H new ATOM 0 HZ1 LYS A 4 7.677 -7.450 -8.679 1.00 0.00 H new ATOM 0 HZ2 LYS A 4 7.029 -6.460 -7.460 1.00 0.00 H new ATOM 0 HZ3 LYS A 4 7.824 -7.904 -7.049 1.00 0.00 H new ATOM 74 N LEU A 5 2.800 -4.067 -4.091 1.00 0.00 N ATOM 75 CA LEU A 5 2.059 -2.808 -4.033 1.00 0.00 C ATOM 76 C LEU A 5 2.321 -1.945 -5.247 1.00 0.00 C ATOM 77 O LEU A 5 3.445 -1.866 -5.740 1.00 0.00 O ATOM 78 CB LEU A 5 2.455 -1.974 -2.812 1.00 0.00 C ATOM 79 CG LEU A 5 1.547 -0.768 -2.536 1.00 0.00 C ATOM 80 CD1 LEU A 5 0.081 -1.161 -2.592 1.00 0.00 C ATOM 81 CD2 LEU A 5 1.882 -0.134 -1.194 1.00 0.00 C ATOM 0 H LEU A 5 3.813 -3.956 -4.136 1.00 0.00 H new ATOM 0 HA LEU A 5 1.008 -3.093 -3.983 1.00 0.00 H new ATOM 0 HB2 LEU A 5 2.456 -2.619 -1.933 1.00 0.00 H new ATOM 0 HB3 LEU A 5 3.476 -1.619 -2.948 1.00 0.00 H new ATOM 0 HG LEU A 5 1.727 -0.030 -3.318 1.00 0.00 H new ATOM 0 HD11 LEU A 5 -0.538 -0.286 -2.393 1.00 0.00 H new ATOM 0 HD12 LEU A 5 -0.153 -1.553 -3.582 1.00 0.00 H new ATOM 0 HD13 LEU A 5 -0.120 -1.926 -1.842 1.00 0.00 H new ATOM 0 HD21 LEU A 5 1.225 0.719 -1.020 1.00 0.00 H new ATOM 0 HD22 LEU A 5 1.742 -0.867 -0.400 1.00 0.00 H new ATOM 0 HD23 LEU A 5 2.919 0.202 -1.199 1.00 0.00 H new ATOM 93 N ILE A 6 1.286 -1.249 -5.681 1.00 0.00 N ATOM 94 CA ILE A 6 1.415 -0.332 -6.789 1.00 0.00 C ATOM 95 C ILE A 6 0.681 0.963 -6.455 1.00 0.00 C ATOM 96 O ILE A 6 -0.535 0.964 -6.260 1.00 0.00 O ATOM 97 CB ILE A 6 0.865 -0.925 -8.104 1.00 0.00 C ATOM 98 CG1 ILE A 6 1.593 -2.228 -8.444 1.00 0.00 C ATOM 99 CG2 ILE A 6 1.005 0.075 -9.243 1.00 0.00 C ATOM 100 CD1 ILE A 6 1.170 -3.399 -7.587 1.00 0.00 C ATOM 0 H ILE A 6 0.349 -1.304 -5.281 1.00 0.00 H new ATOM 0 HA ILE A 6 2.476 -0.137 -6.943 1.00 0.00 H new ATOM 0 HB ILE A 6 -0.194 -1.143 -7.968 1.00 0.00 H new ATOM 0 HG12 ILE A 6 1.414 -2.472 -9.491 1.00 0.00 H new ATOM 0 HG13 ILE A 6 2.666 -2.075 -8.331 1.00 0.00 H new ATOM 0 HG21 ILE A 6 0.612 -0.362 -10.161 1.00 0.00 H new ATOM 0 HG22 ILE A 6 0.447 0.980 -9.003 1.00 0.00 H new ATOM 0 HG23 ILE A 6 2.057 0.324 -9.381 1.00 0.00 H new ATOM 0 HD11 ILE A 6 1.727 -4.287 -7.884 1.00 0.00 H new ATOM 0 HD12 ILE A 6 1.374 -3.176 -6.540 1.00 0.00 H new ATOM 0 HD13 ILE A 6 0.103 -3.579 -7.718 1.00 0.00 H new ATOM 112 N LEU A 7 1.426 2.058 -6.367 1.00 0.00 N ATOM 113 CA LEU A 7 0.841 3.349 -6.028 1.00 0.00 C ATOM 114 C LEU A 7 0.657 4.218 -7.262 1.00 0.00 C ATOM 115 O LEU A 7 1.569 4.364 -8.076 1.00 0.00 O ATOM 116 CB LEU A 7 1.713 4.076 -5.001 1.00 0.00 C ATOM 117 CG LEU A 7 2.120 3.238 -3.786 1.00 0.00 C ATOM 118 CD1 LEU A 7 3.185 2.222 -4.169 1.00 0.00 C ATOM 119 CD2 LEU A 7 2.614 4.137 -2.663 1.00 0.00 C ATOM 0 H LEU A 7 2.433 2.078 -6.525 1.00 0.00 H new ATOM 0 HA LEU A 7 -0.142 3.163 -5.596 1.00 0.00 H new ATOM 0 HB2 LEU A 7 2.616 4.429 -5.499 1.00 0.00 H new ATOM 0 HB3 LEU A 7 1.177 4.958 -4.651 1.00 0.00 H new ATOM 0 HG LEU A 7 1.244 2.695 -3.432 1.00 0.00 H new ATOM 0 HD11 LEU A 7 3.461 1.636 -3.292 1.00 0.00 H new ATOM 0 HD12 LEU A 7 2.794 1.558 -4.940 1.00 0.00 H new ATOM 0 HD13 LEU A 7 4.064 2.742 -4.549 1.00 0.00 H new ATOM 0 HD21 LEU A 7 2.899 3.526 -1.807 1.00 0.00 H new ATOM 0 HD22 LEU A 7 3.478 4.707 -3.006 1.00 0.00 H new ATOM 0 HD23 LEU A 7 1.820 4.823 -2.370 1.00 0.00 H new ATOM 131 N ASN A 8 -0.531 4.797 -7.390 1.00 0.00 N ATOM 132 CA ASN A 8 -0.840 5.662 -8.525 1.00 0.00 C ATOM 133 C ASN A 8 -1.436 6.983 -8.051 1.00 0.00 C ATOM 134 O ASN A 8 -2.600 7.044 -7.655 1.00 0.00 O ATOM 135 CB ASN A 8 -1.808 4.962 -9.483 1.00 0.00 C ATOM 136 CG ASN A 8 -1.126 4.490 -10.754 1.00 0.00 C ATOM 137 OD1 ASN A 8 -1.679 4.606 -11.846 1.00 0.00 O ATOM 138 ND2 ASN A 8 0.081 3.956 -10.615 1.00 0.00 N ATOM 0 H ASN A 8 -1.295 4.684 -6.724 1.00 0.00 H new ATOM 0 HA ASN A 8 0.089 5.872 -9.055 1.00 0.00 H new ATOM 0 HB2 ASN A 8 -2.260 4.108 -8.978 1.00 0.00 H new ATOM 0 HB3 ASN A 8 -2.617 5.645 -9.741 1.00 0.00 H new ATOM 0 HD21 ASN A 8 0.588 3.622 -11.434 1.00 0.00 H new ATOM 0 HD22 ASN A 8 0.501 3.880 -9.689 1.00 0.00 H new ATOM 145 N LEU A 9 -0.629 8.040 -8.088 1.00 0.00 N ATOM 146 CA LEU A 9 -1.078 9.358 -7.657 1.00 0.00 C ATOM 147 C LEU A 9 -1.161 10.326 -8.837 1.00 0.00 C ATOM 148 O LEU A 9 -2.063 11.161 -8.900 1.00 0.00 O ATOM 149 CB LEU A 9 -0.133 9.913 -6.574 1.00 0.00 C ATOM 150 CG LEU A 9 1.173 10.525 -7.095 1.00 0.00 C ATOM 151 CD1 LEU A 9 1.844 11.353 -6.010 1.00 0.00 C ATOM 152 CD2 LEU A 9 2.114 9.433 -7.589 1.00 0.00 C ATOM 0 H LEU A 9 0.338 8.008 -8.412 1.00 0.00 H new ATOM 0 HA LEU A 9 -2.078 9.255 -7.236 1.00 0.00 H new ATOM 0 HB2 LEU A 9 -0.668 10.672 -6.003 1.00 0.00 H new ATOM 0 HB3 LEU A 9 0.113 9.107 -5.882 1.00 0.00 H new ATOM 0 HG LEU A 9 0.935 11.181 -7.932 1.00 0.00 H new ATOM 0 HD11 LEU A 9 2.769 11.779 -6.398 1.00 0.00 H new ATOM 0 HD12 LEU A 9 1.176 12.157 -5.700 1.00 0.00 H new ATOM 0 HD13 LEU A 9 2.068 10.717 -5.154 1.00 0.00 H new ATOM 0 HD21 LEU A 9 3.036 9.885 -7.955 1.00 0.00 H new ATOM 0 HD22 LEU A 9 2.344 8.753 -6.769 1.00 0.00 H new ATOM 0 HD23 LEU A 9 1.636 8.879 -8.397 1.00 0.00 H new ATOM 164 N LYS A 10 -0.218 10.211 -9.768 1.00 0.00 N ATOM 165 CA LYS A 10 -0.196 11.082 -10.939 1.00 0.00 C ATOM 166 C LYS A 10 0.993 10.764 -11.833 1.00 0.00 C ATOM 167 O LYS A 10 2.106 11.236 -11.596 1.00 0.00 O ATOM 168 CB LYS A 10 -0.152 12.549 -10.503 1.00 0.00 C ATOM 169 CG LYS A 10 -1.468 13.283 -10.700 1.00 0.00 C ATOM 170 CD LYS A 10 -1.291 14.546 -11.528 1.00 0.00 C ATOM 171 CE LYS A 10 -2.469 14.767 -12.463 1.00 0.00 C ATOM 172 NZ LYS A 10 -3.765 14.821 -11.724 1.00 0.00 N ATOM 0 H LYS A 10 0.538 9.527 -9.735 1.00 0.00 H new ATOM 0 HA LYS A 10 -1.107 10.907 -11.511 1.00 0.00 H new ATOM 0 HB2 LYS A 10 0.128 12.598 -9.451 1.00 0.00 H new ATOM 0 HB3 LYS A 10 0.628 13.063 -11.064 1.00 0.00 H new ATOM 0 HG2 LYS A 10 -2.182 12.623 -11.192 1.00 0.00 H new ATOM 0 HG3 LYS A 10 -1.889 13.541 -9.728 1.00 0.00 H new ATOM 0 HD2 LYS A 10 -1.184 15.405 -10.866 1.00 0.00 H new ATOM 0 HD3 LYS A 10 -0.372 14.476 -12.109 1.00 0.00 H new ATOM 0 HE2 LYS A 10 -2.326 15.697 -13.013 1.00 0.00 H new ATOM 0 HE3 LYS A 10 -2.504 13.964 -13.199 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 -4.527 15.090 -12.379 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 -3.972 13.886 -11.317 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 -3.700 15.524 -10.960 1.00 0.00 H new ATOM 186 N GLN A 11 0.750 9.970 -12.873 1.00 0.00 N ATOM 187 CA GLN A 11 1.795 9.596 -13.818 1.00 0.00 C ATOM 188 C GLN A 11 3.038 9.069 -13.105 1.00 0.00 C ATOM 189 O GLN A 11 4.139 9.096 -13.653 1.00 0.00 O ATOM 190 CB GLN A 11 2.164 10.805 -14.679 1.00 0.00 C ATOM 191 CG GLN A 11 1.551 10.769 -16.066 1.00 0.00 C ATOM 192 CD GLN A 11 0.685 11.979 -16.356 1.00 0.00 C ATOM 193 OE1 GLN A 11 0.961 12.749 -17.277 1.00 0.00 O ATOM 194 NE2 GLN A 11 -0.365 12.158 -15.572 1.00 0.00 N ATOM 0 H GLN A 11 -0.166 9.573 -13.082 1.00 0.00 H new ATOM 0 HA GLN A 11 1.409 8.795 -14.448 1.00 0.00 H new ATOM 0 HB2 GLN A 11 1.842 11.714 -14.172 1.00 0.00 H new ATOM 0 HB3 GLN A 11 3.249 10.858 -14.771 1.00 0.00 H new ATOM 0 HG2 GLN A 11 2.347 10.711 -16.809 1.00 0.00 H new ATOM 0 HG3 GLN A 11 0.951 9.865 -16.170 1.00 0.00 H new ATOM 0 HE21 GLN A 11 -0.559 11.497 -14.820 1.00 0.00 H new ATOM 0 HE22 GLN A 11 -0.981 12.957 -15.719 1.00 0.00 H new ATOM 203 N ALA A 12 2.853 8.587 -11.881 1.00 0.00 N ATOM 204 CA ALA A 12 3.958 8.052 -11.097 1.00 0.00 C ATOM 205 C ALA A 12 3.575 6.729 -10.451 1.00 0.00 C ATOM 206 O ALA A 12 2.702 6.682 -9.587 1.00 0.00 O ATOM 207 CB ALA A 12 4.392 9.058 -10.042 1.00 0.00 C ATOM 0 H ALA A 12 1.948 8.556 -11.411 1.00 0.00 H new ATOM 0 HA ALA A 12 4.797 7.868 -11.768 1.00 0.00 H new ATOM 0 HB1 ALA A 12 5.218 8.645 -9.464 1.00 0.00 H new ATOM 0 HB2 ALA A 12 4.714 9.979 -10.528 1.00 0.00 H new ATOM 0 HB3 ALA A 12 3.555 9.272 -9.377 1.00 0.00 H new ATOM 213 N LYS A 13 4.227 5.653 -10.876 1.00 0.00 N ATOM 214 CA LYS A 13 3.947 4.325 -10.339 1.00 0.00 C ATOM 215 C LYS A 13 5.058 3.881 -9.394 1.00 0.00 C ATOM 216 O LYS A 13 6.226 3.803 -9.775 1.00 0.00 O ATOM 217 CB LYS A 13 3.802 3.308 -11.486 1.00 0.00 C ATOM 218 CG LYS A 13 4.979 3.328 -12.462 1.00 0.00 C ATOM 219 CD LYS A 13 4.646 4.105 -13.727 1.00 0.00 C ATOM 220 CE LYS A 13 4.179 3.180 -14.836 1.00 0.00 C ATOM 221 NZ LYS A 13 5.238 2.982 -15.870 1.00 0.00 N ATOM 0 H LYS A 13 4.954 5.673 -11.591 1.00 0.00 H new ATOM 0 HA LYS A 13 3.012 4.372 -9.781 1.00 0.00 H new ATOM 0 HB2 LYS A 13 3.704 2.307 -11.065 1.00 0.00 H new ATOM 0 HB3 LYS A 13 2.882 3.515 -12.032 1.00 0.00 H new ATOM 0 HG2 LYS A 13 5.846 3.776 -11.977 1.00 0.00 H new ATOM 0 HG3 LYS A 13 5.252 2.306 -12.724 1.00 0.00 H new ATOM 0 HD2 LYS A 13 3.869 4.839 -13.512 1.00 0.00 H new ATOM 0 HD3 LYS A 13 5.525 4.659 -14.058 1.00 0.00 H new ATOM 0 HE2 LYS A 13 3.899 2.216 -14.412 1.00 0.00 H new ATOM 0 HE3 LYS A 13 3.286 3.594 -15.304 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 4.884 2.345 -16.612 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 5.487 3.899 -16.292 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 6.081 2.564 -15.428 1.00 0.00 H new ATOM 235 N GLU A 14 4.679 3.582 -8.157 1.00 0.00 N ATOM 236 CA GLU A 14 5.632 3.133 -7.146 1.00 0.00 C ATOM 237 C GLU A 14 5.384 1.669 -6.796 1.00 0.00 C ATOM 238 O GLU A 14 4.287 1.152 -7.002 1.00 0.00 O ATOM 239 CB GLU A 14 5.526 4.004 -5.891 1.00 0.00 C ATOM 240 CG GLU A 14 6.666 5.000 -5.746 1.00 0.00 C ATOM 241 CD GLU A 14 7.919 4.371 -5.169 1.00 0.00 C ATOM 242 OE1 GLU A 14 7.795 3.371 -4.431 1.00 0.00 O ATOM 243 OE2 GLU A 14 9.023 4.880 -5.454 1.00 0.00 O ATOM 0 H GLU A 14 3.715 3.642 -7.828 1.00 0.00 H new ATOM 0 HA GLU A 14 6.639 3.228 -7.552 1.00 0.00 H new ATOM 0 HB2 GLU A 14 4.581 4.546 -5.914 1.00 0.00 H new ATOM 0 HB3 GLU A 14 5.503 3.360 -5.012 1.00 0.00 H new ATOM 0 HG2 GLU A 14 6.895 5.429 -6.721 1.00 0.00 H new ATOM 0 HG3 GLU A 14 6.347 5.821 -5.104 1.00 0.00 H new ATOM 250 N GLU A 15 6.410 1.000 -6.280 1.00 0.00 N ATOM 251 CA GLU A 15 6.292 -0.410 -5.921 1.00 0.00 C ATOM 252 C GLU A 15 6.575 -0.645 -4.439 1.00 0.00 C ATOM 253 O GLU A 15 7.227 0.164 -3.779 1.00 0.00 O ATOM 254 CB GLU A 15 7.245 -1.250 -6.772 1.00 0.00 C ATOM 255 CG GLU A 15 6.838 -1.334 -8.233 1.00 0.00 C ATOM 256 CD GLU A 15 7.822 -2.130 -9.067 1.00 0.00 C ATOM 257 OE1 GLU A 15 8.103 -3.292 -8.706 1.00 0.00 O ATOM 258 OE2 GLU A 15 8.312 -1.592 -10.082 1.00 0.00 O ATOM 0 H GLU A 15 7.328 1.408 -6.102 1.00 0.00 H new ATOM 0 HA GLU A 15 5.263 -0.714 -6.115 1.00 0.00 H new ATOM 0 HB2 GLU A 15 8.247 -0.827 -6.706 1.00 0.00 H new ATOM 0 HB3 GLU A 15 7.296 -2.257 -6.359 1.00 0.00 H new ATOM 0 HG2 GLU A 15 5.852 -1.792 -8.306 1.00 0.00 H new ATOM 0 HG3 GLU A 15 6.753 -0.327 -8.641 1.00 0.00 H new ATOM 265 N ALA A 16 6.086 -1.775 -3.933 1.00 0.00 N ATOM 266 CA ALA A 16 6.278 -2.158 -2.544 1.00 0.00 C ATOM 267 C ALA A 16 5.959 -3.637 -2.379 1.00 0.00 C ATOM 268 O ALA A 16 5.042 -4.155 -3.012 1.00 0.00 O ATOM 269 CB ALA A 16 5.391 -1.316 -1.621 1.00 0.00 C ATOM 0 H ALA A 16 5.546 -2.448 -4.477 1.00 0.00 H new ATOM 0 HA ALA A 16 7.317 -1.979 -2.268 1.00 0.00 H new ATOM 0 HB1 ALA A 16 5.551 -1.620 -0.586 1.00 0.00 H new ATOM 0 HB2 ALA A 16 5.646 -0.262 -1.733 1.00 0.00 H new ATOM 0 HB3 ALA A 16 4.344 -1.466 -1.886 1.00 0.00 H new ATOM 275 N ILE A 17 6.716 -4.311 -1.534 1.00 0.00 N ATOM 276 CA ILE A 17 6.501 -5.733 -1.300 1.00 0.00 C ATOM 277 C ILE A 17 6.624 -6.086 0.169 1.00 0.00 C ATOM 278 O ILE A 17 7.448 -5.522 0.888 1.00 0.00 O ATOM 279 CB ILE A 17 7.490 -6.609 -2.086 1.00 0.00 C ATOM 280 CG1 ILE A 17 8.911 -6.039 -2.008 1.00 0.00 C ATOM 281 CG2 ILE A 17 7.045 -6.744 -3.535 1.00 0.00 C ATOM 282 CD1 ILE A 17 9.741 -6.611 -0.877 1.00 0.00 C ATOM 0 H ILE A 17 7.482 -3.903 -0.999 1.00 0.00 H new ATOM 0 HA ILE A 17 5.487 -5.934 -1.646 1.00 0.00 H new ATOM 0 HB ILE A 17 7.500 -7.600 -1.633 1.00 0.00 H new ATOM 0 HG12 ILE A 17 9.421 -6.230 -2.952 1.00 0.00 H new ATOM 0 HG13 ILE A 17 8.852 -4.957 -1.891 1.00 0.00 H new ATOM 0 HG21 ILE A 17 7.756 -7.367 -4.077 1.00 0.00 H new ATOM 0 HG22 ILE A 17 6.058 -7.204 -3.571 1.00 0.00 H new ATOM 0 HG23 ILE A 17 7.002 -5.757 -3.996 1.00 0.00 H new ATOM 0 HD11 ILE A 17 10.733 -6.158 -0.888 1.00 0.00 H new ATOM 0 HD12 ILE A 17 9.255 -6.397 0.075 1.00 0.00 H new ATOM 0 HD13 ILE A 17 9.833 -7.690 -1.003 1.00 0.00 H new ATOM 294 N LYS A 18 5.795 -7.024 0.608 1.00 0.00 N ATOM 295 CA LYS A 18 5.807 -7.454 1.998 1.00 0.00 C ATOM 296 C LYS A 18 5.561 -8.954 2.116 1.00 0.00 C ATOM 297 O LYS A 18 4.534 -9.463 1.668 1.00 0.00 O ATOM 298 CB LYS A 18 4.753 -6.679 2.786 1.00 0.00 C ATOM 299 CG LYS A 18 4.698 -5.214 2.405 1.00 0.00 C ATOM 300 CD LYS A 18 5.920 -4.449 2.899 1.00 0.00 C ATOM 301 CE LYS A 18 6.211 -3.243 2.020 1.00 0.00 C ATOM 302 NZ LYS A 18 7.541 -2.646 2.321 1.00 0.00 N ATOM 0 H LYS A 18 5.108 -7.500 0.023 1.00 0.00 H new ATOM 0 HA LYS A 18 6.793 -7.247 2.413 1.00 0.00 H new ATOM 0 HB2 LYS A 18 3.775 -7.131 2.619 1.00 0.00 H new ATOM 0 HB3 LYS A 18 4.966 -6.765 3.852 1.00 0.00 H new ATOM 0 HG2 LYS A 18 4.628 -5.124 1.321 1.00 0.00 H new ATOM 0 HG3 LYS A 18 3.796 -4.765 2.821 1.00 0.00 H new ATOM 0 HD2 LYS A 18 5.756 -4.122 3.926 1.00 0.00 H new ATOM 0 HD3 LYS A 18 6.786 -5.111 2.910 1.00 0.00 H new ATOM 0 HE2 LYS A 18 6.175 -3.540 0.972 1.00 0.00 H new ATOM 0 HE3 LYS A 18 5.434 -2.492 2.165 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 7.702 -1.827 1.701 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 7.567 -2.339 3.314 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 8.285 -3.355 2.158 1.00 0.00 H new ATOM 316 N GLU A 19 6.512 -9.655 2.723 1.00 0.00 N ATOM 317 CA GLU A 19 6.401 -11.096 2.903 1.00 0.00 C ATOM 318 C GLU A 19 5.732 -11.421 4.234 1.00 0.00 C ATOM 319 O GLU A 19 6.232 -11.059 5.297 1.00 0.00 O ATOM 320 CB GLU A 19 7.780 -11.743 2.837 1.00 0.00 C ATOM 321 CG GLU A 19 8.218 -12.103 1.425 1.00 0.00 C ATOM 322 CD GLU A 19 9.045 -11.003 0.781 1.00 0.00 C ATOM 323 OE1 GLU A 19 8.475 -9.949 0.445 1.00 0.00 O ATOM 324 OE2 GLU A 19 10.266 -11.205 0.612 1.00 0.00 O ATOM 0 H GLU A 19 7.368 -9.248 3.099 1.00 0.00 H new ATOM 0 HA GLU A 19 5.784 -11.497 2.099 1.00 0.00 H new ATOM 0 HB2 GLU A 19 8.512 -11.063 3.273 1.00 0.00 H new ATOM 0 HB3 GLU A 19 7.778 -12.645 3.449 1.00 0.00 H new ATOM 0 HG2 GLU A 19 8.800 -13.024 1.451 1.00 0.00 H new ATOM 0 HG3 GLU A 19 7.338 -12.299 0.813 1.00 0.00 H new ATOM 331 N ALA A 20 4.600 -12.118 4.167 1.00 0.00 N ATOM 332 CA ALA A 20 3.865 -12.486 5.372 1.00 0.00 C ATOM 333 C ALA A 20 2.925 -13.661 5.102 1.00 0.00 C ATOM 334 O ALA A 20 2.871 -14.185 3.992 1.00 0.00 O ATOM 335 CB ALA A 20 3.091 -11.300 5.905 1.00 0.00 C ATOM 0 H ALA A 20 4.175 -12.437 3.296 1.00 0.00 H new ATOM 0 HA ALA A 20 4.587 -12.796 6.127 1.00 0.00 H new ATOM 0 HB1 ALA A 20 2.549 -11.594 6.804 1.00 0.00 H new ATOM 0 HB2 ALA A 20 3.783 -10.493 6.146 1.00 0.00 H new ATOM 0 HB3 ALA A 20 2.383 -10.958 5.150 1.00 0.00 H new ATOM 341 N VAL A 21 2.182 -14.056 6.130 1.00 0.00 N ATOM 342 CA VAL A 21 1.240 -15.162 6.011 1.00 0.00 C ATOM 343 C VAL A 21 -0.186 -14.645 5.815 1.00 0.00 C ATOM 344 O VAL A 21 -1.012 -15.312 5.189 1.00 0.00 O ATOM 345 CB VAL A 21 1.282 -16.066 7.257 1.00 0.00 C ATOM 346 CG1 VAL A 21 0.862 -15.301 8.502 1.00 0.00 C ATOM 347 CG2 VAL A 21 0.405 -17.297 7.054 1.00 0.00 C ATOM 0 H VAL A 21 2.214 -13.627 7.055 1.00 0.00 H new ATOM 0 HA VAL A 21 1.536 -15.745 5.139 1.00 0.00 H new ATOM 0 HB VAL A 21 2.310 -16.397 7.401 1.00 0.00 H new ATOM 0 HG11 VAL A 21 0.901 -15.964 9.367 1.00 0.00 H new ATOM 0 HG12 VAL A 21 1.538 -14.461 8.658 1.00 0.00 H new ATOM 0 HG13 VAL A 21 -0.155 -14.930 8.375 1.00 0.00 H new ATOM 0 HG21 VAL A 21 0.447 -17.924 7.944 1.00 0.00 H new ATOM 0 HG22 VAL A 21 -0.624 -16.985 6.878 1.00 0.00 H new ATOM 0 HG23 VAL A 21 0.765 -17.862 6.195 1.00 0.00 H new ATOM 357 N ASP A 22 -0.459 -13.471 6.354 1.00 0.00 N ATOM 358 CA ASP A 22 -1.776 -12.869 6.240 1.00 0.00 C ATOM 359 C ASP A 22 -1.775 -11.778 5.171 1.00 0.00 C ATOM 360 O ASP A 22 -1.035 -11.861 4.190 1.00 0.00 O ATOM 361 CB ASP A 22 -2.206 -12.304 7.599 1.00 0.00 C ATOM 362 CG ASP A 22 -3.687 -12.485 7.858 1.00 0.00 C ATOM 363 OD1 ASP A 22 -4.496 -12.061 7.006 1.00 0.00 O ATOM 364 OD2 ASP A 22 -4.041 -13.051 8.915 1.00 0.00 O ATOM 0 H ASP A 22 0.216 -12.913 6.877 1.00 0.00 H new ATOM 0 HA ASP A 22 -2.492 -13.633 5.937 1.00 0.00 H new ATOM 0 HB2 ASP A 22 -1.639 -12.796 8.389 1.00 0.00 H new ATOM 0 HB3 ASP A 22 -1.959 -11.243 7.643 1.00 0.00 H new ATOM 369 N ALA A 23 -2.605 -10.758 5.360 1.00 0.00 N ATOM 370 CA ALA A 23 -2.693 -9.658 4.408 1.00 0.00 C ATOM 371 C ALA A 23 -2.718 -8.310 5.121 1.00 0.00 C ATOM 372 O ALA A 23 -2.067 -7.356 4.691 1.00 0.00 O ATOM 373 CB ALA A 23 -3.928 -9.815 3.533 1.00 0.00 C ATOM 0 H ALA A 23 -3.226 -10.671 6.164 1.00 0.00 H new ATOM 0 HA ALA A 23 -1.805 -9.688 3.777 1.00 0.00 H new ATOM 0 HB1 ALA A 23 -3.981 -8.987 2.827 1.00 0.00 H new ATOM 0 HB2 ALA A 23 -3.869 -10.756 2.985 1.00 0.00 H new ATOM 0 HB3 ALA A 23 -4.820 -9.816 4.159 1.00 0.00 H new ATOM 379 N GLY A 24 -3.473 -8.237 6.214 1.00 0.00 N ATOM 380 CA GLY A 24 -3.568 -7.001 6.968 1.00 0.00 C ATOM 381 C GLY A 24 -2.207 -6.430 7.324 1.00 0.00 C ATOM 382 O GLY A 24 -2.058 -5.221 7.522 1.00 0.00 O ATOM 0 H GLY A 24 -4.020 -9.012 6.590 1.00 0.00 H new ATOM 0 HA2 GLY A 24 -4.126 -6.267 6.387 1.00 0.00 H new ATOM 0 HA3 GLY A 24 -4.134 -7.180 7.882 1.00 0.00 H new ATOM 386 N ILE A 25 -1.210 -7.302 7.402 1.00 0.00 N ATOM 387 CA ILE A 25 0.146 -6.884 7.732 1.00 0.00 C ATOM 388 C ILE A 25 0.756 -6.071 6.593 1.00 0.00 C ATOM 389 O ILE A 25 1.381 -5.032 6.821 1.00 0.00 O ATOM 390 CB ILE A 25 1.047 -8.102 8.045 1.00 0.00 C ATOM 391 CG1 ILE A 25 0.651 -8.732 9.384 1.00 0.00 C ATOM 392 CG2 ILE A 25 2.518 -7.701 8.068 1.00 0.00 C ATOM 393 CD1 ILE A 25 0.664 -7.754 10.539 1.00 0.00 C ATOM 0 H ILE A 25 -1.315 -8.304 7.241 1.00 0.00 H new ATOM 0 HA ILE A 25 0.087 -6.258 8.622 1.00 0.00 H new ATOM 0 HB ILE A 25 0.904 -8.838 7.254 1.00 0.00 H new ATOM 0 HG12 ILE A 25 -0.347 -9.162 9.293 1.00 0.00 H new ATOM 0 HG13 ILE A 25 1.333 -9.553 9.606 1.00 0.00 H new ATOM 0 HG21 ILE A 25 3.130 -8.575 8.290 1.00 0.00 H new ATOM 0 HG22 ILE A 25 2.801 -7.298 7.095 1.00 0.00 H new ATOM 0 HG23 ILE A 25 2.676 -6.943 8.835 1.00 0.00 H new ATOM 0 HD11 ILE A 25 0.374 -8.269 11.455 1.00 0.00 H new ATOM 0 HD12 ILE A 25 1.667 -7.343 10.656 1.00 0.00 H new ATOM 0 HD13 ILE A 25 -0.039 -6.945 10.339 1.00 0.00 H new ATOM 405 N ALA A 26 0.578 -6.547 5.365 1.00 0.00 N ATOM 406 CA ALA A 26 1.126 -5.852 4.211 1.00 0.00 C ATOM 407 C ALA A 26 0.487 -4.483 4.030 1.00 0.00 C ATOM 408 O ALA A 26 1.189 -3.488 3.848 1.00 0.00 O ATOM 409 CB ALA A 26 0.968 -6.669 2.944 1.00 0.00 C ATOM 0 H ALA A 26 0.065 -7.401 5.147 1.00 0.00 H new ATOM 0 HA ALA A 26 2.190 -5.714 4.402 1.00 0.00 H new ATOM 0 HB1 ALA A 26 1.388 -6.119 2.102 1.00 0.00 H new ATOM 0 HB2 ALA A 26 1.492 -7.618 3.056 1.00 0.00 H new ATOM 0 HB3 ALA A 26 -0.090 -6.858 2.762 1.00 0.00 H new ATOM 415 N GLU A 27 -0.844 -4.424 4.081 1.00 0.00 N ATOM 416 CA GLU A 27 -1.534 -3.143 3.919 1.00 0.00 C ATOM 417 C GLU A 27 -0.973 -2.134 4.910 1.00 0.00 C ATOM 418 O GLU A 27 -0.871 -0.945 4.612 1.00 0.00 O ATOM 419 CB GLU A 27 -3.050 -3.262 4.106 1.00 0.00 C ATOM 420 CG GLU A 27 -3.449 -3.799 5.462 1.00 0.00 C ATOM 421 CD GLU A 27 -4.913 -4.191 5.525 1.00 0.00 C ATOM 422 OE1 GLU A 27 -5.372 -4.919 4.618 1.00 0.00 O ATOM 423 OE2 GLU A 27 -5.599 -3.771 6.479 1.00 0.00 O ATOM 0 H GLU A 27 -1.455 -5.227 4.230 1.00 0.00 H new ATOM 0 HA GLU A 27 -1.361 -2.808 2.896 1.00 0.00 H new ATOM 0 HB2 GLU A 27 -3.504 -2.281 3.964 1.00 0.00 H new ATOM 0 HB3 GLU A 27 -3.454 -3.915 3.332 1.00 0.00 H new ATOM 0 HG2 GLU A 27 -2.834 -4.666 5.701 1.00 0.00 H new ATOM 0 HG3 GLU A 27 -3.245 -3.045 6.222 1.00 0.00 H new ATOM 430 N LYS A 28 -0.588 -2.627 6.087 1.00 0.00 N ATOM 431 CA LYS A 28 -0.012 -1.771 7.113 1.00 0.00 C ATOM 432 C LYS A 28 1.291 -1.163 6.612 1.00 0.00 C ATOM 433 O LYS A 28 1.597 -0.008 6.899 1.00 0.00 O ATOM 434 CB LYS A 28 0.237 -2.561 8.399 1.00 0.00 C ATOM 435 CG LYS A 28 -1.023 -3.168 8.992 1.00 0.00 C ATOM 436 CD LYS A 28 -1.474 -2.418 10.235 1.00 0.00 C ATOM 437 CE LYS A 28 -2.128 -1.093 9.878 1.00 0.00 C ATOM 438 NZ LYS A 28 -2.619 -0.373 11.086 1.00 0.00 N ATOM 0 H LYS A 28 -0.666 -3.610 6.349 1.00 0.00 H new ATOM 0 HA LYS A 28 -0.719 -0.971 7.333 1.00 0.00 H new ATOM 0 HB2 LYS A 28 0.952 -3.357 8.194 1.00 0.00 H new ATOM 0 HB3 LYS A 28 0.696 -1.903 9.137 1.00 0.00 H new ATOM 0 HG2 LYS A 28 -1.820 -3.153 8.248 1.00 0.00 H new ATOM 0 HG3 LYS A 28 -0.841 -4.213 9.243 1.00 0.00 H new ATOM 0 HD2 LYS A 28 -2.177 -3.032 10.797 1.00 0.00 H new ATOM 0 HD3 LYS A 28 -0.617 -2.239 10.884 1.00 0.00 H new ATOM 0 HE2 LYS A 28 -1.412 -0.466 9.348 1.00 0.00 H new ATOM 0 HE3 LYS A 28 -2.961 -1.271 9.198 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 -3.058 0.525 10.800 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 -3.322 -0.961 11.579 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 -1.820 -0.180 11.724 1.00 0.00 H new ATOM 452 N TYR A 29 2.050 -1.943 5.846 1.00 0.00 N ATOM 453 CA TYR A 29 3.313 -1.462 5.294 1.00 0.00 C ATOM 454 C TYR A 29 3.088 -0.685 4.030 1.00 0.00 C ATOM 455 O TYR A 29 3.787 0.282 3.727 1.00 0.00 O ATOM 456 CB TYR A 29 4.246 -2.609 4.960 1.00 0.00 C ATOM 457 CG TYR A 29 5.324 -2.756 6.004 1.00 0.00 C ATOM 458 CD1 TYR A 29 5.957 -1.616 6.479 1.00 0.00 C ATOM 459 CD2 TYR A 29 5.704 -3.984 6.523 1.00 0.00 C ATOM 460 CE1 TYR A 29 6.929 -1.681 7.432 1.00 0.00 C ATOM 461 CE2 TYR A 29 6.692 -4.066 7.489 1.00 0.00 C ATOM 462 CZ TYR A 29 7.301 -2.910 7.940 1.00 0.00 C ATOM 463 OH TYR A 29 8.282 -2.985 8.902 1.00 0.00 O ATOM 0 H TYR A 29 1.815 -2.903 5.595 1.00 0.00 H new ATOM 0 HA TYR A 29 3.760 -0.827 6.059 1.00 0.00 H new ATOM 0 HB2 TYR A 29 3.676 -3.536 4.888 1.00 0.00 H new ATOM 0 HB3 TYR A 29 4.701 -2.439 3.984 1.00 0.00 H new ATOM 0 HD1 TYR A 29 5.672 -0.652 6.083 1.00 0.00 H new ATOM 0 HD2 TYR A 29 5.225 -4.885 6.170 1.00 0.00 H new ATOM 0 HE1 TYR A 29 7.404 -0.779 7.787 1.00 0.00 H new ATOM 0 HE2 TYR A 29 6.985 -5.026 7.887 1.00 0.00 H new ATOM 0 HH TYR A 29 8.423 -3.922 9.153 1.00 0.00 H new ATOM 473 N PHE A 30 2.103 -1.132 3.304 1.00 0.00 N ATOM 474 CA PHE A 30 1.737 -0.529 2.061 1.00 0.00 C ATOM 475 C PHE A 30 1.243 0.870 2.350 1.00 0.00 C ATOM 476 O PHE A 30 1.607 1.827 1.671 1.00 0.00 O ATOM 477 CB PHE A 30 0.666 -1.395 1.401 1.00 0.00 C ATOM 478 CG PHE A 30 1.168 -2.742 0.927 1.00 0.00 C ATOM 479 CD1 PHE A 30 2.512 -2.991 0.706 1.00 0.00 C ATOM 480 CD2 PHE A 30 0.272 -3.742 0.653 1.00 0.00 C ATOM 481 CE1 PHE A 30 2.940 -4.208 0.223 1.00 0.00 C ATOM 482 CE2 PHE A 30 0.685 -4.963 0.158 1.00 0.00 C ATOM 483 CZ PHE A 30 2.026 -5.191 -0.060 1.00 0.00 C ATOM 0 H PHE A 30 1.528 -1.933 3.564 1.00 0.00 H new ATOM 0 HA PHE A 30 2.580 -0.460 1.374 1.00 0.00 H new ATOM 0 HB2 PHE A 30 -0.148 -1.551 2.109 1.00 0.00 H new ATOM 0 HB3 PHE A 30 0.249 -0.855 0.551 1.00 0.00 H new ATOM 0 HD1 PHE A 30 3.237 -2.218 0.916 1.00 0.00 H new ATOM 0 HD2 PHE A 30 -0.780 -3.571 0.828 1.00 0.00 H new ATOM 0 HE1 PHE A 30 3.993 -4.388 0.067 1.00 0.00 H new ATOM 0 HE2 PHE A 30 -0.039 -5.735 -0.057 1.00 0.00 H new ATOM 0 HZ PHE A 30 2.357 -6.141 -0.453 1.00 0.00 H new ATOM 493 N LYS A 31 0.458 0.979 3.415 1.00 0.00 N ATOM 494 CA LYS A 31 -0.040 2.264 3.857 1.00 0.00 C ATOM 495 C LYS A 31 1.096 3.023 4.533 1.00 0.00 C ATOM 496 O LYS A 31 1.067 4.251 4.624 1.00 0.00 O ATOM 497 CB LYS A 31 -1.227 2.100 4.813 1.00 0.00 C ATOM 498 CG LYS A 31 -0.849 1.550 6.184 1.00 0.00 C ATOM 499 CD LYS A 31 -2.079 1.321 7.049 1.00 0.00 C ATOM 500 CE LYS A 31 -2.923 0.168 6.529 1.00 0.00 C ATOM 501 NZ LYS A 31 -4.380 0.446 6.653 1.00 0.00 N ATOM 0 H LYS A 31 0.156 0.189 3.985 1.00 0.00 H new ATOM 0 HA LYS A 31 -0.397 2.827 2.994 1.00 0.00 H new ATOM 0 HB2 LYS A 31 -1.712 3.067 4.942 1.00 0.00 H new ATOM 0 HB3 LYS A 31 -1.959 1.435 4.356 1.00 0.00 H new ATOM 0 HG2 LYS A 31 -0.307 0.612 6.064 1.00 0.00 H new ATOM 0 HG3 LYS A 31 -0.175 2.246 6.684 1.00 0.00 H new ATOM 0 HD2 LYS A 31 -1.770 1.113 8.074 1.00 0.00 H new ATOM 0 HD3 LYS A 31 -2.680 2.230 7.075 1.00 0.00 H new ATOM 0 HE2 LYS A 31 -2.677 -0.019 5.484 1.00 0.00 H new ATOM 0 HE3 LYS A 31 -2.678 -0.739 7.082 1.00 0.00 H new ATOM 0 HZ1 LYS A 31 -4.920 -0.364 6.288 1.00 0.00 H new ATOM 0 HZ2 LYS A 31 -4.620 0.600 7.653 1.00 0.00 H new ATOM 0 HZ3 LYS A 31 -4.619 1.297 6.105 1.00 0.00 H new ATOM 515 N LEU A 32 2.115 2.280 4.989 1.00 0.00 N ATOM 516 CA LEU A 32 3.269 2.909 5.633 1.00 0.00 C ATOM 517 C LEU A 32 3.987 3.809 4.634 1.00 0.00 C ATOM 518 O LEU A 32 4.167 5.005 4.875 1.00 0.00 O ATOM 519 CB LEU A 32 4.231 1.865 6.204 1.00 0.00 C ATOM 520 CG LEU A 32 4.333 1.854 7.733 1.00 0.00 C ATOM 521 CD1 LEU A 32 2.954 1.771 8.372 1.00 0.00 C ATOM 522 CD2 LEU A 32 5.207 0.702 8.199 1.00 0.00 C ATOM 0 H LEU A 32 2.161 1.263 4.924 1.00 0.00 H new ATOM 0 HA LEU A 32 2.910 3.511 6.467 1.00 0.00 H new ATOM 0 HB2 LEU A 32 3.915 0.878 5.868 1.00 0.00 H new ATOM 0 HB3 LEU A 32 5.223 2.040 5.789 1.00 0.00 H new ATOM 0 HG LEU A 32 4.794 2.790 8.048 1.00 0.00 H new ATOM 0 HD11 LEU A 32 3.056 1.765 9.457 1.00 0.00 H new ATOM 0 HD12 LEU A 32 2.360 2.633 8.068 1.00 0.00 H new ATOM 0 HD13 LEU A 32 2.458 0.856 8.049 1.00 0.00 H new ATOM 0 HD21 LEU A 32 5.269 0.709 9.287 1.00 0.00 H new ATOM 0 HD22 LEU A 32 4.774 -0.241 7.866 1.00 0.00 H new ATOM 0 HD23 LEU A 32 6.207 0.810 7.778 1.00 0.00 H new ATOM 534 N ILE A 33 4.376 3.234 3.498 1.00 0.00 N ATOM 535 CA ILE A 33 5.053 3.993 2.461 1.00 0.00 C ATOM 536 C ILE A 33 4.051 4.779 1.620 1.00 0.00 C ATOM 537 O ILE A 33 4.327 5.905 1.214 1.00 0.00 O ATOM 538 CB ILE A 33 5.892 3.086 1.538 1.00 0.00 C ATOM 539 CG1 ILE A 33 6.607 3.917 0.464 1.00 0.00 C ATOM 540 CG2 ILE A 33 5.011 2.026 0.893 1.00 0.00 C ATOM 541 CD1 ILE A 33 7.169 5.231 0.974 1.00 0.00 C ATOM 0 H ILE A 33 4.233 2.249 3.277 1.00 0.00 H new ATOM 0 HA ILE A 33 5.726 4.685 2.967 1.00 0.00 H new ATOM 0 HB ILE A 33 6.649 2.587 2.143 1.00 0.00 H new ATOM 0 HG12 ILE A 33 7.419 3.325 0.042 1.00 0.00 H new ATOM 0 HG13 ILE A 33 5.908 4.123 -0.347 1.00 0.00 H new ATOM 0 HG21 ILE A 33 5.618 1.394 0.245 1.00 0.00 H new ATOM 0 HG22 ILE A 33 4.551 1.414 1.669 1.00 0.00 H new ATOM 0 HG23 ILE A 33 4.233 2.510 0.303 1.00 0.00 H new ATOM 0 HD11 ILE A 33 7.658 5.759 0.156 1.00 0.00 H new ATOM 0 HD12 ILE A 33 6.359 5.844 1.369 1.00 0.00 H new ATOM 0 HD13 ILE A 33 7.894 5.035 1.764 1.00 0.00 H new ATOM 553 N ALA A 34 2.883 4.193 1.367 1.00 0.00 N ATOM 554 CA ALA A 34 1.859 4.869 0.583 1.00 0.00 C ATOM 555 C ALA A 34 1.463 6.176 1.256 1.00 0.00 C ATOM 556 O ALA A 34 1.157 7.166 0.590 1.00 0.00 O ATOM 557 CB ALA A 34 0.647 3.972 0.401 1.00 0.00 C ATOM 0 H ALA A 34 2.626 3.261 1.691 1.00 0.00 H new ATOM 0 HA ALA A 34 2.266 5.094 -0.403 1.00 0.00 H new ATOM 0 HB1 ALA A 34 -0.107 4.495 -0.187 1.00 0.00 H new ATOM 0 HB2 ALA A 34 0.944 3.060 -0.117 1.00 0.00 H new ATOM 0 HB3 ALA A 34 0.233 3.717 1.377 1.00 0.00 H new ATOM 563 N ASN A 35 1.490 6.175 2.585 1.00 0.00 N ATOM 564 CA ASN A 35 1.156 7.363 3.357 1.00 0.00 C ATOM 565 C ASN A 35 2.330 8.334 3.348 1.00 0.00 C ATOM 566 O ASN A 35 2.145 9.551 3.380 1.00 0.00 O ATOM 567 CB ASN A 35 0.799 6.985 4.797 1.00 0.00 C ATOM 568 CG ASN A 35 0.383 8.186 5.624 1.00 0.00 C ATOM 569 OD1 ASN A 35 1.212 8.827 6.268 1.00 0.00 O ATOM 570 ND2 ASN A 35 -0.909 8.495 5.608 1.00 0.00 N ATOM 0 H ASN A 35 1.740 5.363 3.149 1.00 0.00 H new ATOM 0 HA ASN A 35 0.291 7.843 2.901 1.00 0.00 H new ATOM 0 HB2 ASN A 35 -0.011 6.255 4.788 1.00 0.00 H new ATOM 0 HB3 ASN A 35 1.657 6.503 5.267 1.00 0.00 H new ATOM 0 HD21 ASN A 35 -1.249 9.293 6.145 1.00 0.00 H new ATOM 0 HD22 ASN A 35 -1.561 7.934 5.059 1.00 0.00 H new ATOM 577 N ALA A 36 3.539 7.783 3.290 1.00 0.00 N ATOM 578 CA ALA A 36 4.749 8.592 3.261 1.00 0.00 C ATOM 579 C ALA A 36 5.027 9.102 1.849 1.00 0.00 C ATOM 580 O ALA A 36 5.664 10.139 1.666 1.00 0.00 O ATOM 581 CB ALA A 36 5.934 7.792 3.780 1.00 0.00 C ATOM 0 H ALA A 36 3.705 6.777 3.262 1.00 0.00 H new ATOM 0 HA ALA A 36 4.599 9.454 3.911 1.00 0.00 H new ATOM 0 HB1 ALA A 36 6.831 8.411 3.752 1.00 0.00 H new ATOM 0 HB2 ALA A 36 5.741 7.480 4.806 1.00 0.00 H new ATOM 0 HB3 ALA A 36 6.081 6.912 3.154 1.00 0.00 H new ATOM 587 N LYS A 37 4.540 8.366 0.852 1.00 0.00 N ATOM 588 CA LYS A 37 4.734 8.753 -0.547 1.00 0.00 C ATOM 589 C LYS A 37 3.611 9.675 -1.013 1.00 0.00 C ATOM 590 O LYS A 37 3.859 10.782 -1.491 1.00 0.00 O ATOM 591 CB LYS A 37 4.804 7.532 -1.475 1.00 0.00 C ATOM 592 CG LYS A 37 6.161 6.846 -1.478 1.00 0.00 C ATOM 593 CD LYS A 37 6.795 6.851 -2.862 1.00 0.00 C ATOM 594 CE LYS A 37 8.075 7.674 -2.890 1.00 0.00 C ATOM 595 NZ LYS A 37 9.150 7.001 -3.671 1.00 0.00 N ATOM 0 H LYS A 37 4.011 7.504 0.983 1.00 0.00 H new ATOM 0 HA LYS A 37 5.687 9.280 -0.600 1.00 0.00 H new ATOM 0 HB2 LYS A 37 4.043 6.812 -1.173 1.00 0.00 H new ATOM 0 HB3 LYS A 37 4.562 7.844 -2.491 1.00 0.00 H new ATOM 0 HG2 LYS A 37 6.824 7.348 -0.773 1.00 0.00 H new ATOM 0 HG3 LYS A 37 6.049 5.818 -1.133 1.00 0.00 H new ATOM 0 HD2 LYS A 37 7.013 5.827 -3.166 1.00 0.00 H new ATOM 0 HD3 LYS A 37 6.087 7.254 -3.586 1.00 0.00 H new ATOM 0 HE2 LYS A 37 7.868 8.652 -3.324 1.00 0.00 H new ATOM 0 HE3 LYS A 37 8.420 7.845 -1.870 1.00 0.00 H new ATOM 0 HZ1 LYS A 37 9.905 7.684 -3.883 1.00 0.00 H new ATOM 0 HZ2 LYS A 37 9.542 6.214 -3.116 1.00 0.00 H new ATOM 0 HZ3 LYS A 37 8.755 6.634 -4.560 1.00 0.00 H new ATOM 609 N THR A 38 2.374 9.204 -0.874 1.00 0.00 N ATOM 610 CA THR A 38 1.206 9.978 -1.284 1.00 0.00 C ATOM 611 C THR A 38 0.487 10.568 -0.072 1.00 0.00 C ATOM 612 O THR A 38 1.049 10.635 1.021 1.00 0.00 O ATOM 613 CB THR A 38 0.243 9.095 -2.085 1.00 0.00 C ATOM 614 OG1 THR A 38 0.895 7.918 -2.531 1.00 0.00 O ATOM 615 CG2 THR A 38 -0.333 9.788 -3.301 1.00 0.00 C ATOM 0 H THR A 38 2.155 8.289 -0.480 1.00 0.00 H new ATOM 0 HA THR A 38 1.547 10.800 -1.913 1.00 0.00 H new ATOM 0 HB THR A 38 -0.572 8.861 -1.400 1.00 0.00 H new ATOM 0 HG1 THR A 38 0.264 7.367 -3.039 1.00 0.00 H new ATOM 0 HG21 THR A 38 -1.006 9.108 -3.823 1.00 0.00 H new ATOM 0 HG22 THR A 38 -0.884 10.674 -2.987 1.00 0.00 H new ATOM 0 HG23 THR A 38 0.476 10.082 -3.970 1.00 0.00 H new ATOM 623 N VAL A 39 -0.757 10.999 -0.275 1.00 0.00 N ATOM 624 CA VAL A 39 -1.547 11.585 0.801 1.00 0.00 C ATOM 625 C VAL A 39 -2.825 10.790 1.050 1.00 0.00 C ATOM 626 O VAL A 39 -3.182 10.521 2.198 1.00 0.00 O ATOM 627 CB VAL A 39 -1.922 13.046 0.489 1.00 0.00 C ATOM 628 CG1 VAL A 39 -0.677 13.919 0.444 1.00 0.00 C ATOM 629 CG2 VAL A 39 -2.691 13.133 -0.820 1.00 0.00 C ATOM 0 H VAL A 39 -1.237 10.953 -1.174 1.00 0.00 H new ATOM 0 HA VAL A 39 -0.926 11.556 1.696 1.00 0.00 H new ATOM 0 HB VAL A 39 -2.567 13.414 1.287 1.00 0.00 H new ATOM 0 HG11 VAL A 39 -0.962 14.948 0.222 1.00 0.00 H new ATOM 0 HG12 VAL A 39 -0.172 13.882 1.409 1.00 0.00 H new ATOM 0 HG13 VAL A 39 -0.004 13.554 -0.332 1.00 0.00 H new ATOM 0 HG21 VAL A 39 -2.947 14.173 -1.023 1.00 0.00 H new ATOM 0 HG22 VAL A 39 -2.074 12.746 -1.631 1.00 0.00 H new ATOM 0 HG23 VAL A 39 -3.604 12.542 -0.745 1.00 0.00 H new ATOM 639 N GLU A 40 -3.513 10.415 -0.026 1.00 0.00 N ATOM 640 CA GLU A 40 -4.749 9.653 0.087 1.00 0.00 C ATOM 641 C GLU A 40 -5.318 9.329 -1.290 1.00 0.00 C ATOM 642 O GLU A 40 -5.281 10.152 -2.204 1.00 0.00 O ATOM 643 CB GLU A 40 -5.782 10.428 0.907 1.00 0.00 C ATOM 644 CG GLU A 40 -7.105 9.698 1.066 1.00 0.00 C ATOM 645 CD GLU A 40 -7.915 10.208 2.242 1.00 0.00 C ATOM 646 OE1 GLU A 40 -7.438 10.083 3.390 1.00 0.00 O ATOM 647 OE2 GLU A 40 -9.025 10.734 2.016 1.00 0.00 O ATOM 0 H GLU A 40 -3.234 10.627 -0.984 1.00 0.00 H new ATOM 0 HA GLU A 40 -4.520 8.717 0.596 1.00 0.00 H new ATOM 0 HB2 GLU A 40 -5.369 10.634 1.895 1.00 0.00 H new ATOM 0 HB3 GLU A 40 -5.963 11.391 0.430 1.00 0.00 H new ATOM 0 HG2 GLU A 40 -7.689 9.809 0.152 1.00 0.00 H new ATOM 0 HG3 GLU A 40 -6.915 8.633 1.196 1.00 0.00 H new ATOM 654 N GLY A 41 -5.847 8.121 -1.420 1.00 0.00 N ATOM 655 CA GLY A 41 -6.428 7.685 -2.681 1.00 0.00 C ATOM 656 C GLY A 41 -7.322 6.470 -2.511 1.00 0.00 C ATOM 657 O GLY A 41 -7.541 6.009 -1.390 1.00 0.00 O ATOM 0 H GLY A 41 -5.886 7.429 -0.672 1.00 0.00 H new ATOM 0 HA2 GLY A 41 -7.006 8.501 -3.114 1.00 0.00 H new ATOM 0 HA3 GLY A 41 -5.630 7.451 -3.385 1.00 0.00 H new ATOM 661 N VAL A 42 -7.833 5.942 -3.621 1.00 0.00 N ATOM 662 CA VAL A 42 -8.698 4.767 -3.573 1.00 0.00 C ATOM 663 C VAL A 42 -7.865 3.504 -3.396 1.00 0.00 C ATOM 664 O VAL A 42 -7.193 3.049 -4.322 1.00 0.00 O ATOM 665 CB VAL A 42 -9.563 4.636 -4.843 1.00 0.00 C ATOM 666 CG1 VAL A 42 -10.732 5.607 -4.794 1.00 0.00 C ATOM 667 CG2 VAL A 42 -8.728 4.862 -6.093 1.00 0.00 C ATOM 0 H VAL A 42 -7.664 6.307 -4.559 1.00 0.00 H new ATOM 0 HA VAL A 42 -9.365 4.893 -2.720 1.00 0.00 H new ATOM 0 HB VAL A 42 -9.960 3.622 -4.882 1.00 0.00 H new ATOM 0 HG11 VAL A 42 -11.331 5.501 -5.698 1.00 0.00 H new ATOM 0 HG12 VAL A 42 -11.349 5.390 -3.922 1.00 0.00 H new ATOM 0 HG13 VAL A 42 -10.355 6.627 -4.727 1.00 0.00 H new ATOM 0 HG21 VAL A 42 -9.360 4.764 -6.975 1.00 0.00 H new ATOM 0 HG22 VAL A 42 -8.295 5.862 -6.066 1.00 0.00 H new ATOM 0 HG23 VAL A 42 -7.929 4.122 -6.136 1.00 0.00 H new ATOM 677 N TRP A 43 -7.896 2.958 -2.186 1.00 0.00 N ATOM 678 CA TRP A 43 -7.139 1.773 -1.847 1.00 0.00 C ATOM 679 C TRP A 43 -7.857 0.496 -2.282 1.00 0.00 C ATOM 680 O TRP A 43 -9.056 0.335 -2.050 1.00 0.00 O ATOM 681 CB TRP A 43 -6.919 1.777 -0.342 1.00 0.00 C ATOM 682 CG TRP A 43 -5.593 2.348 0.071 1.00 0.00 C ATOM 683 CD1 TRP A 43 -5.301 3.675 0.249 1.00 0.00 C ATOM 684 CD2 TRP A 43 -4.378 1.633 0.353 1.00 0.00 C ATOM 685 NE1 TRP A 43 -3.990 3.825 0.618 1.00 0.00 N ATOM 686 CE2 TRP A 43 -3.404 2.592 0.693 1.00 0.00 C ATOM 687 CE3 TRP A 43 -4.008 0.281 0.356 1.00 0.00 C ATOM 688 CZ2 TRP A 43 -2.102 2.243 1.028 1.00 0.00 C ATOM 689 CZ3 TRP A 43 -2.709 -0.048 0.691 1.00 0.00 C ATOM 690 CH2 TRP A 43 -1.778 0.926 1.021 1.00 0.00 C ATOM 0 H TRP A 43 -8.450 3.330 -1.415 1.00 0.00 H new ATOM 0 HA TRP A 43 -6.186 1.788 -2.375 1.00 0.00 H new ATOM 0 HB2 TRP A 43 -7.715 2.351 0.132 1.00 0.00 H new ATOM 0 HB3 TRP A 43 -6.997 0.756 0.031 1.00 0.00 H new ATOM 0 HD1 TRP A 43 -6.003 4.485 0.117 1.00 0.00 H new ATOM 0 HE1 TRP A 43 -3.526 4.714 0.806 1.00 0.00 H new ATOM 0 HE3 TRP A 43 -4.723 -0.487 0.102 1.00 0.00 H new ATOM 0 HZ2 TRP A 43 -1.372 2.996 1.286 1.00 0.00 H new ATOM 0 HZ3 TRP A 43 -2.412 -1.086 0.696 1.00 0.00 H new ATOM 0 HH2 TRP A 43 -0.772 0.629 1.278 1.00 0.00 H new ATOM 701 N THR A 44 -7.109 -0.409 -2.907 1.00 0.00 N ATOM 702 CA THR A 44 -7.662 -1.678 -3.372 1.00 0.00 C ATOM 703 C THR A 44 -6.615 -2.786 -3.286 1.00 0.00 C ATOM 704 O THR A 44 -5.415 -2.523 -3.359 1.00 0.00 O ATOM 705 CB THR A 44 -8.165 -1.544 -4.810 1.00 0.00 C ATOM 706 OG1 THR A 44 -7.202 -0.893 -5.620 1.00 0.00 O ATOM 707 CG2 THR A 44 -9.458 -0.767 -4.922 1.00 0.00 C ATOM 0 H THR A 44 -6.116 -0.287 -3.104 1.00 0.00 H new ATOM 0 HA THR A 44 -8.501 -1.941 -2.727 1.00 0.00 H new ATOM 0 HB THR A 44 -8.342 -2.565 -5.149 1.00 0.00 H new ATOM 0 HG1 THR A 44 -6.409 -0.686 -5.083 1.00 0.00 H new ATOM 0 HG21 THR A 44 -9.758 -0.710 -5.968 1.00 0.00 H new ATOM 0 HG22 THR A 44 -10.236 -1.271 -4.348 1.00 0.00 H new ATOM 0 HG23 THR A 44 -9.313 0.240 -4.530 1.00 0.00 H new ATOM 715 N TYR A 45 -7.072 -4.026 -3.135 1.00 0.00 N ATOM 716 CA TYR A 45 -6.162 -5.168 -3.045 1.00 0.00 C ATOM 717 C TYR A 45 -6.693 -6.354 -3.846 1.00 0.00 C ATOM 718 O TYR A 45 -7.897 -6.608 -3.881 1.00 0.00 O ATOM 719 CB TYR A 45 -5.930 -5.565 -1.578 1.00 0.00 C ATOM 720 CG TYR A 45 -5.412 -6.977 -1.390 1.00 0.00 C ATOM 721 CD1 TYR A 45 -4.076 -7.282 -1.610 1.00 0.00 C ATOM 722 CD2 TYR A 45 -6.263 -8.000 -0.989 1.00 0.00 C ATOM 723 CE1 TYR A 45 -3.601 -8.567 -1.437 1.00 0.00 C ATOM 724 CE2 TYR A 45 -5.795 -9.288 -0.814 1.00 0.00 C ATOM 725 CZ TYR A 45 -4.463 -9.567 -1.038 1.00 0.00 C ATOM 726 OH TYR A 45 -3.993 -10.848 -0.864 1.00 0.00 O ATOM 0 H TYR A 45 -8.061 -4.267 -3.072 1.00 0.00 H new ATOM 0 HA TYR A 45 -5.205 -4.871 -3.475 1.00 0.00 H new ATOM 0 HB2 TYR A 45 -5.221 -4.868 -1.133 1.00 0.00 H new ATOM 0 HB3 TYR A 45 -6.867 -5.458 -1.032 1.00 0.00 H new ATOM 0 HD1 TYR A 45 -3.397 -6.502 -1.921 1.00 0.00 H new ATOM 0 HD2 TYR A 45 -7.306 -7.785 -0.811 1.00 0.00 H new ATOM 0 HE1 TYR A 45 -2.559 -8.788 -1.613 1.00 0.00 H new ATOM 0 HE2 TYR A 45 -6.469 -10.073 -0.503 1.00 0.00 H new ATOM 0 HH TYR A 45 -4.728 -11.431 -0.581 1.00 0.00 H new ATOM 736 N LYS A 46 -5.779 -7.080 -4.484 1.00 0.00 N ATOM 737 CA LYS A 46 -6.143 -8.244 -5.283 1.00 0.00 C ATOM 738 C LYS A 46 -5.754 -9.533 -4.567 1.00 0.00 C ATOM 739 O LYS A 46 -4.660 -9.642 -4.012 1.00 0.00 O ATOM 740 CB LYS A 46 -5.464 -8.183 -6.652 1.00 0.00 C ATOM 741 CG LYS A 46 -5.599 -6.834 -7.339 1.00 0.00 C ATOM 742 CD LYS A 46 -6.709 -6.845 -8.379 1.00 0.00 C ATOM 743 CE LYS A 46 -7.422 -5.504 -8.446 1.00 0.00 C ATOM 744 NZ LYS A 46 -8.824 -5.644 -8.926 1.00 0.00 N ATOM 0 H LYS A 46 -4.779 -6.881 -4.462 1.00 0.00 H new ATOM 0 HA LYS A 46 -7.224 -8.236 -5.422 1.00 0.00 H new ATOM 0 HB2 LYS A 46 -4.406 -8.417 -6.534 1.00 0.00 H new ATOM 0 HB3 LYS A 46 -5.891 -8.953 -7.295 1.00 0.00 H new ATOM 0 HG2 LYS A 46 -5.804 -6.065 -6.595 1.00 0.00 H new ATOM 0 HG3 LYS A 46 -4.655 -6.572 -7.816 1.00 0.00 H new ATOM 0 HD2 LYS A 46 -6.291 -7.085 -9.357 1.00 0.00 H new ATOM 0 HD3 LYS A 46 -7.427 -7.629 -8.138 1.00 0.00 H new ATOM 0 HE2 LYS A 46 -7.421 -5.043 -7.459 1.00 0.00 H new ATOM 0 HE3 LYS A 46 -6.876 -4.835 -9.111 1.00 0.00 H new ATOM 0 HZ1 LYS A 46 -9.275 -4.708 -8.957 1.00 0.00 H new ATOM 0 HZ2 LYS A 46 -8.825 -6.061 -9.879 1.00 0.00 H new ATOM 0 HZ3 LYS A 46 -9.353 -6.262 -8.278 1.00 0.00 H new ATOM 758 N ASP A 47 -6.656 -10.509 -4.583 1.00 0.00 N ATOM 759 CA ASP A 47 -6.406 -11.792 -3.933 1.00 0.00 C ATOM 760 C ASP A 47 -5.797 -12.790 -4.912 1.00 0.00 C ATOM 761 O ASP A 47 -5.079 -13.704 -4.514 1.00 0.00 O ATOM 762 CB ASP A 47 -7.705 -12.359 -3.355 1.00 0.00 C ATOM 763 CG ASP A 47 -7.485 -13.654 -2.600 1.00 0.00 C ATOM 764 OD1 ASP A 47 -6.363 -13.864 -2.094 1.00 0.00 O ATOM 765 OD2 ASP A 47 -8.436 -14.460 -2.513 1.00 0.00 O ATOM 0 H ASP A 47 -7.566 -10.437 -5.038 1.00 0.00 H new ATOM 0 HA ASP A 47 -5.697 -11.625 -3.122 1.00 0.00 H new ATOM 0 HB2 ASP A 47 -8.153 -11.624 -2.687 1.00 0.00 H new ATOM 0 HB3 ASP A 47 -8.415 -12.530 -4.164 1.00 0.00 H new ATOM 770 N GLU A 48 -6.096 -12.608 -6.194 1.00 0.00 N ATOM 771 CA GLU A 48 -5.587 -13.488 -7.237 1.00 0.00 C ATOM 772 C GLU A 48 -4.084 -13.729 -7.081 1.00 0.00 C ATOM 773 O GLU A 48 -3.598 -14.831 -7.319 1.00 0.00 O ATOM 774 CB GLU A 48 -5.882 -12.906 -8.621 1.00 0.00 C ATOM 775 CG GLU A 48 -6.504 -13.909 -9.581 1.00 0.00 C ATOM 776 CD GLU A 48 -5.474 -14.802 -10.238 1.00 0.00 C ATOM 777 OE1 GLU A 48 -4.311 -14.369 -10.378 1.00 0.00 O ATOM 778 OE2 GLU A 48 -5.826 -15.945 -10.613 1.00 0.00 O ATOM 0 H GLU A 48 -6.692 -11.854 -6.536 1.00 0.00 H new ATOM 0 HA GLU A 48 -6.097 -14.446 -7.137 1.00 0.00 H new ATOM 0 HB2 GLU A 48 -6.553 -12.054 -8.513 1.00 0.00 H new ATOM 0 HB3 GLU A 48 -4.955 -12.528 -9.053 1.00 0.00 H new ATOM 0 HG2 GLU A 48 -7.223 -14.526 -9.041 1.00 0.00 H new ATOM 0 HG3 GLU A 48 -7.059 -13.373 -10.351 1.00 0.00 H new ATOM 785 N ILE A 49 -3.354 -12.694 -6.681 1.00 0.00 N ATOM 786 CA ILE A 49 -1.912 -12.800 -6.496 1.00 0.00 C ATOM 787 C ILE A 49 -1.420 -11.945 -5.337 1.00 0.00 C ATOM 788 O ILE A 49 -0.242 -11.596 -5.265 1.00 0.00 O ATOM 789 CB ILE A 49 -1.145 -12.409 -7.777 1.00 0.00 C ATOM 790 CG1 ILE A 49 -1.369 -10.932 -8.105 1.00 0.00 C ATOM 791 CG2 ILE A 49 -1.571 -13.285 -8.943 1.00 0.00 C ATOM 792 CD1 ILE A 49 -2.794 -10.604 -8.496 1.00 0.00 C ATOM 0 H ILE A 49 -3.738 -11.771 -6.478 1.00 0.00 H new ATOM 0 HA ILE A 49 -1.713 -13.847 -6.266 1.00 0.00 H new ATOM 0 HB ILE A 49 -0.081 -12.565 -7.602 1.00 0.00 H new ATOM 0 HG12 ILE A 49 -1.092 -10.331 -7.239 1.00 0.00 H new ATOM 0 HG13 ILE A 49 -0.703 -10.645 -8.919 1.00 0.00 H new ATOM 0 HG21 ILE A 49 -1.019 -12.994 -9.837 1.00 0.00 H new ATOM 0 HG22 ILE A 49 -1.360 -14.329 -8.710 1.00 0.00 H new ATOM 0 HG23 ILE A 49 -2.639 -13.161 -9.120 1.00 0.00 H new ATOM 0 HD11 ILE A 49 -2.876 -9.539 -8.714 1.00 0.00 H new ATOM 0 HD12 ILE A 49 -3.070 -11.178 -9.381 1.00 0.00 H new ATOM 0 HD13 ILE A 49 -3.464 -10.859 -7.675 1.00 0.00 H new ATOM 804 N LYS A 50 -2.328 -11.599 -4.428 1.00 0.00 N ATOM 805 CA LYS A 50 -1.980 -10.777 -3.271 1.00 0.00 C ATOM 806 C LYS A 50 -1.237 -9.513 -3.699 1.00 0.00 C ATOM 807 O LYS A 50 -0.010 -9.437 -3.601 1.00 0.00 O ATOM 808 CB LYS A 50 -1.119 -11.577 -2.290 1.00 0.00 C ATOM 809 CG LYS A 50 -1.603 -12.999 -2.078 1.00 0.00 C ATOM 810 CD LYS A 50 -1.967 -13.260 -0.625 1.00 0.00 C ATOM 811 CE LYS A 50 -3.201 -14.136 -0.509 1.00 0.00 C ATOM 812 NZ LYS A 50 -2.845 -15.577 -0.359 1.00 0.00 N ATOM 0 H LYS A 50 -3.309 -11.874 -4.470 1.00 0.00 H new ATOM 0 HA LYS A 50 -2.907 -10.483 -2.778 1.00 0.00 H new ATOM 0 HB2 LYS A 50 -0.093 -11.602 -2.657 1.00 0.00 H new ATOM 0 HB3 LYS A 50 -1.102 -11.061 -1.330 1.00 0.00 H new ATOM 0 HG2 LYS A 50 -2.472 -13.185 -2.710 1.00 0.00 H new ATOM 0 HG3 LYS A 50 -0.827 -13.698 -2.390 1.00 0.00 H new ATOM 0 HD2 LYS A 50 -1.129 -13.741 -0.120 1.00 0.00 H new ATOM 0 HD3 LYS A 50 -2.144 -12.312 -0.117 1.00 0.00 H new ATOM 0 HE2 LYS A 50 -3.794 -13.817 0.348 1.00 0.00 H new ATOM 0 HE3 LYS A 50 -3.824 -14.006 -1.394 1.00 0.00 H new ATOM 0 HZ1 LYS A 50 -3.714 -16.143 -0.283 1.00 0.00 H new ATOM 0 HZ2 LYS A 50 -2.301 -15.888 -1.189 1.00 0.00 H new ATOM 0 HZ3 LYS A 50 -2.272 -15.705 0.499 1.00 0.00 H new ATOM 826 N THR A 51 -1.984 -8.523 -4.178 1.00 0.00 N ATOM 827 CA THR A 51 -1.383 -7.272 -4.625 1.00 0.00 C ATOM 828 C THR A 51 -2.246 -6.073 -4.248 1.00 0.00 C ATOM 829 O THR A 51 -3.422 -6.003 -4.600 1.00 0.00 O ATOM 830 CB THR A 51 -1.166 -7.301 -6.141 1.00 0.00 C ATOM 831 OG1 THR A 51 -1.960 -8.309 -6.742 1.00 0.00 O ATOM 832 CG2 THR A 51 0.272 -7.558 -6.534 1.00 0.00 C ATOM 0 H THR A 51 -2.999 -8.562 -4.266 1.00 0.00 H new ATOM 0 HA THR A 51 -0.421 -7.168 -4.124 1.00 0.00 H new ATOM 0 HB THR A 51 -1.452 -6.310 -6.493 1.00 0.00 H new ATOM 0 HG1 THR A 51 -2.527 -7.910 -7.435 1.00 0.00 H new ATOM 0 HG21 THR A 51 0.356 -7.566 -7.621 1.00 0.00 H new ATOM 0 HG22 THR A 51 0.907 -6.771 -6.127 1.00 0.00 H new ATOM 0 HG23 THR A 51 0.591 -8.522 -6.138 1.00 0.00 H new ATOM 840 N PHE A 52 -1.642 -5.124 -3.540 1.00 0.00 N ATOM 841 CA PHE A 52 -2.341 -3.916 -3.123 1.00 0.00 C ATOM 842 C PHE A 52 -2.071 -2.787 -4.108 1.00 0.00 C ATOM 843 O PHE A 52 -0.963 -2.642 -4.618 1.00 0.00 O ATOM 844 CB PHE A 52 -1.909 -3.512 -1.714 1.00 0.00 C ATOM 845 CG PHE A 52 -2.920 -3.836 -0.656 1.00 0.00 C ATOM 846 CD1 PHE A 52 -3.915 -2.928 -0.333 1.00 0.00 C ATOM 847 CD2 PHE A 52 -2.876 -5.046 0.018 1.00 0.00 C ATOM 848 CE1 PHE A 52 -4.849 -3.221 0.642 1.00 0.00 C ATOM 849 CE2 PHE A 52 -3.807 -5.345 0.995 1.00 0.00 C ATOM 850 CZ PHE A 52 -4.795 -4.430 1.307 1.00 0.00 C ATOM 0 H PHE A 52 -0.667 -5.170 -3.243 1.00 0.00 H new ATOM 0 HA PHE A 52 -3.412 -4.117 -3.110 1.00 0.00 H new ATOM 0 HB2 PHE A 52 -0.972 -4.013 -1.474 1.00 0.00 H new ATOM 0 HB3 PHE A 52 -1.711 -2.440 -1.698 1.00 0.00 H new ATOM 0 HD1 PHE A 52 -3.961 -1.980 -0.849 1.00 0.00 H new ATOM 0 HD2 PHE A 52 -2.106 -5.764 -0.223 1.00 0.00 H new ATOM 0 HE1 PHE A 52 -5.621 -2.505 0.884 1.00 0.00 H new ATOM 0 HE2 PHE A 52 -3.763 -6.291 1.513 1.00 0.00 H new ATOM 0 HZ PHE A 52 -5.524 -4.660 2.070 1.00 0.00 H new ATOM 860 N THR A 53 -3.097 -2.002 -4.383 1.00 0.00 N ATOM 861 CA THR A 53 -2.977 -0.890 -5.323 1.00 0.00 C ATOM 862 C THR A 53 -3.807 0.316 -4.894 1.00 0.00 C ATOM 863 O THR A 53 -4.927 0.169 -4.405 1.00 0.00 O ATOM 864 CB THR A 53 -3.402 -1.337 -6.723 1.00 0.00 C ATOM 865 OG1 THR A 53 -2.828 -2.591 -7.045 1.00 0.00 O ATOM 866 CG2 THR A 53 -3.007 -0.359 -7.809 1.00 0.00 C ATOM 0 H THR A 53 -4.024 -2.110 -3.972 1.00 0.00 H new ATOM 0 HA THR A 53 -1.930 -0.586 -5.334 1.00 0.00 H new ATOM 0 HB THR A 53 -4.490 -1.398 -6.689 1.00 0.00 H new ATOM 0 HG1 THR A 53 -3.113 -2.860 -7.943 1.00 0.00 H new ATOM 0 HG21 THR A 53 -3.338 -0.736 -8.776 1.00 0.00 H new ATOM 0 HG22 THR A 53 -3.475 0.607 -7.617 1.00 0.00 H new ATOM 0 HG23 THR A 53 -1.923 -0.242 -7.817 1.00 0.00 H new ATOM 874 N VAL A 54 -3.258 1.510 -5.106 1.00 0.00 N ATOM 875 CA VAL A 54 -3.959 2.748 -4.770 1.00 0.00 C ATOM 876 C VAL A 54 -4.080 3.648 -5.998 1.00 0.00 C ATOM 877 O VAL A 54 -3.173 3.705 -6.828 1.00 0.00 O ATOM 878 CB VAL A 54 -3.275 3.514 -3.602 1.00 0.00 C ATOM 879 CG1 VAL A 54 -2.603 4.805 -4.080 1.00 0.00 C ATOM 880 CG2 VAL A 54 -4.302 3.834 -2.520 1.00 0.00 C ATOM 0 H VAL A 54 -2.331 1.647 -5.508 1.00 0.00 H new ATOM 0 HA VAL A 54 -4.958 2.469 -4.434 1.00 0.00 H new ATOM 0 HB VAL A 54 -2.497 2.868 -3.194 1.00 0.00 H new ATOM 0 HG11 VAL A 54 -2.138 5.308 -3.232 1.00 0.00 H new ATOM 0 HG12 VAL A 54 -1.842 4.566 -4.822 1.00 0.00 H new ATOM 0 HG13 VAL A 54 -3.351 5.461 -4.526 1.00 0.00 H new ATOM 0 HG21 VAL A 54 -3.817 4.370 -1.705 1.00 0.00 H new ATOM 0 HG22 VAL A 54 -5.094 4.454 -2.942 1.00 0.00 H new ATOM 0 HG23 VAL A 54 -4.731 2.907 -2.140 1.00 0.00 H new ATOM 890 N THR A 55 -5.204 4.347 -6.108 1.00 0.00 N ATOM 891 CA THR A 55 -5.435 5.243 -7.237 1.00 0.00 C ATOM 892 C THR A 55 -5.908 6.613 -6.761 1.00 0.00 C ATOM 893 O THR A 55 -6.599 6.725 -5.749 1.00 0.00 O ATOM 894 CB THR A 55 -6.460 4.638 -8.200 1.00 0.00 C ATOM 895 OG1 THR A 55 -6.736 3.289 -7.861 1.00 0.00 O ATOM 896 CG2 THR A 55 -6.010 4.665 -9.645 1.00 0.00 C ATOM 0 H THR A 55 -5.967 4.312 -5.432 1.00 0.00 H new ATOM 0 HA THR A 55 -4.489 5.371 -7.763 1.00 0.00 H new ATOM 0 HB THR A 55 -7.350 5.259 -8.100 1.00 0.00 H new ATOM 0 HG1 THR A 55 -7.394 2.922 -8.488 1.00 0.00 H new ATOM 0 HG21 THR A 55 -6.781 4.222 -10.275 1.00 0.00 H new ATOM 0 HG22 THR A 55 -5.838 5.696 -9.953 1.00 0.00 H new ATOM 0 HG23 THR A 55 -5.086 4.096 -9.749 1.00 0.00 H new ATOM 904 N GLU A 56 -5.529 7.652 -7.497 1.00 0.00 N ATOM 905 CA GLU A 56 -5.916 9.016 -7.150 1.00 0.00 C ATOM 906 C GLU A 56 -7.407 9.233 -7.380 1.00 0.00 C ATOM 907 O GLU A 56 -8.062 8.316 -7.918 1.00 0.00 O ATOM 908 CB GLU A 56 -5.108 10.025 -7.971 1.00 0.00 C ATOM 909 CG GLU A 56 -5.056 9.701 -9.455 1.00 0.00 C ATOM 910 CD GLU A 56 -5.203 10.933 -10.327 1.00 0.00 C ATOM 911 OE1 GLU A 56 -6.283 11.558 -10.293 1.00 0.00 O ATOM 912 OE2 GLU A 56 -4.237 11.272 -11.042 1.00 0.00 O ATOM 913 OXT GLU A 56 -7.909 10.319 -7.021 1.00 0.00 O ATOM 0 H GLU A 56 -4.955 7.577 -8.337 1.00 0.00 H new ATOM 0 HA GLU A 56 -5.704 9.168 -6.092 1.00 0.00 H new ATOM 0 HB2 GLU A 56 -5.540 11.017 -7.839 1.00 0.00 H new ATOM 0 HB3 GLU A 56 -4.091 10.066 -7.581 1.00 0.00 H new ATOM 0 HG2 GLU A 56 -4.110 9.210 -9.683 1.00 0.00 H new ATOM 0 HG3 GLU A 56 -5.849 8.993 -9.696 1.00 0.00 H new TER 920 GLU A 56