USER MOD reduce.3.24.130724 H: found=0, std=0, add=436, rem=0, adj=12 USER MOD reduce.3.24.130724 removed 437 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 78 THR OG1 : rot 180:sc= 0.316 USER MOD Set 1.2: A 83 THR OG1 : rot -66:sc= 0.332 USER MOD Set 2.1: A 59 SER OG : rot 180:sc= 0.438 USER MOD Set 2.2: A 61 THR OG1 : rot 118:sc= 0.474 USER MOD Set 3.1: A 36 CYS SG : rot -42:sc= 0.168 USER MOD Set 3.2: A 82 TYR OH : rot -68:sc= 0.266 USER MOD Single : A 25 SER OG : rot 43:sc= 0.141 USER MOD Single : A 27 HIS : no HD1:sc= -0.0411 X(o=-0.041,f=-0.0051) USER MOD Single : A 31 MET CE :methyl 180:sc= -1.82 (180deg=-1.82) USER MOD Single : A 32 THR OG1 : rot 180:sc=-0.00552 USER MOD Single : A 33 CYS SG : rot 180:sc= 0.0125 USER MOD Single : A 35 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 41 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 46 LYS NZ :NH3+ -167:sc= 0.947 (180deg=0.848) USER MOD Single : A 47 THR OG1 : rot 106:sc= 0.921 USER MOD Single : A 54 HIS : no HD1:sc= 0 X(o=0,f=-0.098) USER MOD Single : A 68 SER OG : rot 180:sc= 0 USER MOD Single : A 72 HIS : no HD1:sc= -0.074 X(o=-0.074,f=-0.12) USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 22 4.274 11.043 5.873 1.00 0.00 N ATOM 2 CA ALA A 22 4.433 10.878 7.339 1.00 0.00 C ATOM 3 C ALA A 22 4.939 9.465 7.666 1.00 0.00 C ATOM 4 O ALA A 22 5.961 9.294 8.348 1.00 0.00 O ATOM 5 CB ALA A 22 3.105 11.177 8.060 1.00 0.00 C ATOM 0 HA ALA A 22 5.176 11.592 7.696 1.00 0.00 H new ATOM 0 HB1 ALA A 22 3.238 11.052 9.135 1.00 0.00 H new ATOM 0 HB2 ALA A 22 2.799 12.202 7.849 1.00 0.00 H new ATOM 0 HB3 ALA A 22 2.336 10.489 7.707 1.00 0.00 H new ATOM 11 N GLY A 23 4.195 8.462 7.175 1.00 0.00 N ATOM 12 CA GLY A 23 4.535 7.051 7.357 1.00 0.00 C ATOM 13 C GLY A 23 5.373 6.494 6.211 1.00 0.00 C ATOM 14 O GLY A 23 6.071 7.248 5.515 1.00 0.00 O ATOM 0 H GLY A 23 3.340 8.612 6.640 1.00 0.00 H new ATOM 0 HA2 GLY A 23 5.081 6.931 8.293 1.00 0.00 H new ATOM 0 HA3 GLY A 23 3.618 6.469 7.447 1.00 0.00 H new ATOM 18 N LEU A 24 5.275 5.174 5.998 1.00 0.00 N ATOM 19 CA LEU A 24 6.058 4.448 4.985 1.00 0.00 C ATOM 20 C LEU A 24 5.422 4.641 3.595 1.00 0.00 C ATOM 21 O LEU A 24 4.327 4.128 3.329 1.00 0.00 O ATOM 22 CB LEU A 24 6.102 2.945 5.359 1.00 0.00 C ATOM 23 CG LEU A 24 6.633 2.603 6.788 1.00 0.00 C ATOM 24 CD1 LEU A 24 6.453 1.103 7.103 1.00 0.00 C ATOM 25 CD2 LEU A 24 8.103 3.048 6.972 1.00 0.00 C ATOM 0 H LEU A 24 4.644 4.574 6.529 1.00 0.00 H new ATOM 0 HA LEU A 24 7.075 4.838 4.955 1.00 0.00 H new ATOM 0 HB2 LEU A 24 5.095 2.539 5.262 1.00 0.00 H new ATOM 0 HB3 LEU A 24 6.726 2.429 4.629 1.00 0.00 H new ATOM 0 HG LEU A 24 6.035 3.167 7.504 1.00 0.00 H new ATOM 0 HD11 LEU A 24 6.831 0.893 8.104 1.00 0.00 H new ATOM 0 HD12 LEU A 24 5.395 0.845 7.053 1.00 0.00 H new ATOM 0 HD13 LEU A 24 7.006 0.509 6.375 1.00 0.00 H new ATOM 0 HD21 LEU A 24 8.437 2.793 7.978 1.00 0.00 H new ATOM 0 HD22 LEU A 24 8.731 2.539 6.241 1.00 0.00 H new ATOM 0 HD23 LEU A 24 8.178 4.126 6.827 1.00 0.00 H new ATOM 37 N SER A 25 6.106 5.401 2.729 1.00 0.00 N ATOM 38 CA SER A 25 5.581 5.782 1.410 1.00 0.00 C ATOM 39 C SER A 25 6.009 4.779 0.324 1.00 0.00 C ATOM 40 O SER A 25 7.180 4.743 -0.073 1.00 0.00 O ATOM 41 CB SER A 25 6.057 7.218 1.077 1.00 0.00 C ATOM 42 OG SER A 25 7.457 7.358 1.268 1.00 0.00 O ATOM 0 H SER A 25 7.038 5.769 2.922 1.00 0.00 H new ATOM 0 HA SER A 25 4.491 5.763 1.437 1.00 0.00 H new ATOM 0 HB2 SER A 25 5.804 7.456 0.044 1.00 0.00 H new ATOM 0 HB3 SER A 25 5.529 7.933 1.708 1.00 0.00 H new ATOM 0 HG SER A 25 7.916 6.569 0.912 1.00 0.00 H new ATOM 48 N PHE A 26 5.043 3.985 -0.172 1.00 0.00 N ATOM 49 CA PHE A 26 5.292 2.958 -1.197 1.00 0.00 C ATOM 50 C PHE A 26 4.759 3.434 -2.556 1.00 0.00 C ATOM 51 O PHE A 26 3.543 3.546 -2.751 1.00 0.00 O ATOM 52 CB PHE A 26 4.644 1.614 -0.766 1.00 0.00 C ATOM 53 CG PHE A 26 5.320 0.987 0.457 1.00 0.00 C ATOM 54 CD1 PHE A 26 6.532 0.295 0.327 1.00 0.00 C ATOM 55 CD2 PHE A 26 4.766 1.098 1.732 1.00 0.00 C ATOM 56 CE1 PHE A 26 7.155 -0.259 1.427 1.00 0.00 C ATOM 57 CE2 PHE A 26 5.394 0.539 2.827 1.00 0.00 C ATOM 58 CZ PHE A 26 6.585 -0.137 2.677 1.00 0.00 C ATOM 0 H PHE A 26 4.069 4.038 0.127 1.00 0.00 H new ATOM 0 HA PHE A 26 6.365 2.795 -1.299 1.00 0.00 H new ATOM 0 HB2 PHE A 26 3.589 1.780 -0.546 1.00 0.00 H new ATOM 0 HB3 PHE A 26 4.689 0.912 -1.599 1.00 0.00 H new ATOM 0 HD1 PHE A 26 6.985 0.194 -0.648 1.00 0.00 H new ATOM 0 HD2 PHE A 26 3.834 1.628 1.864 1.00 0.00 H new ATOM 0 HE1 PHE A 26 8.089 -0.788 1.309 1.00 0.00 H new ATOM 0 HE2 PHE A 26 4.949 0.632 3.807 1.00 0.00 H new ATOM 0 HZ PHE A 26 7.072 -0.571 3.538 1.00 0.00 H new ATOM 68 N HIS A 27 5.690 3.731 -3.484 1.00 0.00 N ATOM 69 CA HIS A 27 5.369 4.181 -4.851 1.00 0.00 C ATOM 70 C HIS A 27 5.068 2.947 -5.709 1.00 0.00 C ATOM 71 O HIS A 27 5.979 2.307 -6.249 1.00 0.00 O ATOM 72 CB HIS A 27 6.540 4.996 -5.468 1.00 0.00 C ATOM 73 CG HIS A 27 6.817 6.325 -4.813 1.00 0.00 C ATOM 74 ND1 HIS A 27 7.084 7.471 -5.530 1.00 0.00 N ATOM 75 CD2 HIS A 27 6.896 6.683 -3.509 1.00 0.00 C ATOM 76 CE1 HIS A 27 7.307 8.467 -4.703 1.00 0.00 C ATOM 77 NE2 HIS A 27 7.202 8.016 -3.472 1.00 0.00 N ATOM 0 H HIS A 27 6.692 3.665 -3.304 1.00 0.00 H new ATOM 0 HA HIS A 27 4.500 4.838 -4.818 1.00 0.00 H new ATOM 0 HB2 HIS A 27 7.446 4.391 -5.421 1.00 0.00 H new ATOM 0 HB3 HIS A 27 6.325 5.167 -6.523 1.00 0.00 H new ATOM 0 HD2 HIS A 27 6.745 6.037 -2.657 1.00 0.00 H new ATOM 0 HE1 HIS A 27 7.537 9.484 -4.986 1.00 0.00 H new ATOM 0 HE2 HIS A 27 7.328 8.571 -2.626 1.00 0.00 H new ATOM 86 N VAL A 28 3.783 2.594 -5.772 1.00 0.00 N ATOM 87 CA VAL A 28 3.309 1.398 -6.467 1.00 0.00 C ATOM 88 C VAL A 28 3.154 1.710 -7.966 1.00 0.00 C ATOM 89 O VAL A 28 2.222 2.405 -8.371 1.00 0.00 O ATOM 90 CB VAL A 28 1.950 0.911 -5.852 1.00 0.00 C ATOM 91 CG1 VAL A 28 1.502 -0.432 -6.462 1.00 0.00 C ATOM 92 CG2 VAL A 28 2.027 0.837 -4.308 1.00 0.00 C ATOM 0 H VAL A 28 3.036 3.136 -5.338 1.00 0.00 H new ATOM 0 HA VAL A 28 4.036 0.595 -6.346 1.00 0.00 H new ATOM 0 HB VAL A 28 1.191 1.650 -6.107 1.00 0.00 H new ATOM 0 HG11 VAL A 28 0.557 -0.739 -6.013 1.00 0.00 H new ATOM 0 HG12 VAL A 28 1.372 -0.317 -7.538 1.00 0.00 H new ATOM 0 HG13 VAL A 28 2.260 -1.191 -6.267 1.00 0.00 H new ATOM 0 HG21 VAL A 28 1.070 0.497 -3.912 1.00 0.00 H new ATOM 0 HG22 VAL A 28 2.810 0.138 -4.016 1.00 0.00 H new ATOM 0 HG23 VAL A 28 2.255 1.825 -3.907 1.00 0.00 H new ATOM 102 N GLU A 29 4.087 1.204 -8.781 1.00 0.00 N ATOM 103 CA GLU A 29 4.114 1.477 -10.233 1.00 0.00 C ATOM 104 C GLU A 29 3.093 0.604 -10.992 1.00 0.00 C ATOM 105 O GLU A 29 2.815 0.842 -12.172 1.00 0.00 O ATOM 106 CB GLU A 29 5.556 1.285 -10.765 1.00 0.00 C ATOM 107 CG GLU A 29 6.588 2.216 -10.085 1.00 0.00 C ATOM 108 CD GLU A 29 8.016 2.050 -10.629 1.00 0.00 C ATOM 109 OE1 GLU A 29 8.329 2.644 -11.690 1.00 0.00 O ATOM 110 OE2 GLU A 29 8.833 1.333 -10.001 1.00 0.00 O ATOM 0 H GLU A 29 4.842 0.597 -8.461 1.00 0.00 H new ATOM 0 HA GLU A 29 3.817 2.511 -10.407 1.00 0.00 H new ATOM 0 HB2 GLU A 29 5.857 0.248 -10.613 1.00 0.00 H new ATOM 0 HB3 GLU A 29 5.566 1.466 -11.840 1.00 0.00 H new ATOM 0 HG2 GLU A 29 6.275 3.251 -10.219 1.00 0.00 H new ATOM 0 HG3 GLU A 29 6.591 2.020 -9.013 1.00 0.00 H new ATOM 117 N ASP A 30 2.523 -0.392 -10.291 1.00 0.00 N ATOM 118 CA ASP A 30 1.422 -1.238 -10.807 1.00 0.00 C ATOM 119 C ASP A 30 0.045 -0.682 -10.399 1.00 0.00 C ATOM 120 O ASP A 30 -0.990 -1.267 -10.754 1.00 0.00 O ATOM 121 CB ASP A 30 1.573 -2.684 -10.279 1.00 0.00 C ATOM 122 CG ASP A 30 2.858 -3.360 -10.766 1.00 0.00 C ATOM 123 OD1 ASP A 30 3.931 -3.092 -10.188 1.00 0.00 O ATOM 124 OD2 ASP A 30 2.808 -4.139 -11.742 1.00 0.00 O ATOM 0 H ASP A 30 2.812 -0.637 -9.344 1.00 0.00 H new ATOM 0 HA ASP A 30 1.483 -1.235 -11.895 1.00 0.00 H new ATOM 0 HB2 ASP A 30 1.565 -2.671 -9.189 1.00 0.00 H new ATOM 0 HB3 ASP A 30 0.714 -3.274 -10.597 1.00 0.00 H new ATOM 129 N MET A 31 0.034 0.439 -9.647 1.00 0.00 N ATOM 130 CA MET A 31 -1.205 1.034 -9.124 1.00 0.00 C ATOM 131 C MET A 31 -2.016 1.734 -10.234 1.00 0.00 C ATOM 132 O MET A 31 -1.468 2.444 -11.088 1.00 0.00 O ATOM 133 CB MET A 31 -0.906 2.033 -7.977 1.00 0.00 C ATOM 134 CG MET A 31 -2.143 2.752 -7.432 1.00 0.00 C ATOM 135 SD MET A 31 -1.823 3.768 -5.988 1.00 0.00 S ATOM 136 CE MET A 31 -3.486 4.350 -5.681 1.00 0.00 C ATOM 0 H MET A 31 0.878 0.950 -9.389 1.00 0.00 H new ATOM 0 HA MET A 31 -1.806 0.216 -8.728 1.00 0.00 H new ATOM 0 HB2 MET A 31 -0.422 1.497 -7.161 1.00 0.00 H new ATOM 0 HB3 MET A 31 -0.195 2.778 -8.335 1.00 0.00 H new ATOM 0 HG2 MET A 31 -2.561 3.379 -8.219 1.00 0.00 H new ATOM 0 HG3 MET A 31 -2.900 2.009 -7.180 1.00 0.00 H new ATOM 0 HE1 MET A 31 -3.487 5.004 -4.809 1.00 0.00 H new ATOM 0 HE2 MET A 31 -3.844 4.902 -6.550 1.00 0.00 H new ATOM 0 HE3 MET A 31 -4.141 3.499 -5.496 1.00 0.00 H new ATOM 146 N THR A 32 -3.327 1.507 -10.179 1.00 0.00 N ATOM 147 CA THR A 32 -4.336 2.120 -11.052 1.00 0.00 C ATOM 148 C THR A 32 -5.187 3.112 -10.222 1.00 0.00 C ATOM 149 O THR A 32 -5.128 3.100 -8.982 1.00 0.00 O ATOM 150 CB THR A 32 -5.225 1.007 -11.702 1.00 0.00 C ATOM 151 OG1 THR A 32 -6.234 1.580 -12.551 1.00 0.00 O ATOM 152 CG2 THR A 32 -5.887 0.113 -10.643 1.00 0.00 C ATOM 0 H THR A 32 -3.736 0.866 -9.499 1.00 0.00 H new ATOM 0 HA THR A 32 -3.851 2.670 -11.859 1.00 0.00 H new ATOM 0 HB THR A 32 -4.562 0.388 -12.306 1.00 0.00 H new ATOM 0 HG1 THR A 32 -6.774 0.864 -12.946 1.00 0.00 H new ATOM 0 HG21 THR A 32 -6.495 -0.646 -11.136 1.00 0.00 H new ATOM 0 HG22 THR A 32 -5.117 -0.372 -10.043 1.00 0.00 H new ATOM 0 HG23 THR A 32 -6.520 0.722 -9.997 1.00 0.00 H new ATOM 160 N CYS A 33 -5.936 3.992 -10.918 1.00 0.00 N ATOM 161 CA CYS A 33 -6.803 5.021 -10.292 1.00 0.00 C ATOM 162 C CYS A 33 -7.899 4.426 -9.356 1.00 0.00 C ATOM 163 O CYS A 33 -8.010 3.197 -9.191 1.00 0.00 O ATOM 164 CB CYS A 33 -7.438 5.877 -11.412 1.00 0.00 C ATOM 165 SG CYS A 33 -6.235 6.628 -12.528 1.00 0.00 S ATOM 0 H CYS A 33 -5.959 4.012 -11.938 1.00 0.00 H new ATOM 0 HA CYS A 33 -6.177 5.637 -9.647 1.00 0.00 H new ATOM 0 HB2 CYS A 33 -8.117 5.253 -11.992 1.00 0.00 H new ATOM 0 HB3 CYS A 33 -8.039 6.665 -10.958 1.00 0.00 H new ATOM 0 HG CYS A 33 -6.858 7.323 -13.433 1.00 0.00 H new ATOM 171 N GLY A 34 -8.726 5.336 -8.792 1.00 0.00 N ATOM 172 CA GLY A 34 -9.678 5.026 -7.710 1.00 0.00 C ATOM 173 C GLY A 34 -10.656 3.873 -7.963 1.00 0.00 C ATOM 174 O GLY A 34 -11.171 3.292 -7.002 1.00 0.00 O ATOM 0 H GLY A 34 -8.748 6.314 -9.081 1.00 0.00 H new ATOM 0 HA2 GLY A 34 -9.107 4.797 -6.810 1.00 0.00 H new ATOM 0 HA3 GLY A 34 -10.258 5.924 -7.499 1.00 0.00 H new ATOM 178 N HIS A 35 -10.895 3.528 -9.250 1.00 0.00 N ATOM 179 CA HIS A 35 -11.861 2.467 -9.652 1.00 0.00 C ATOM 180 C HIS A 35 -11.468 1.062 -9.119 1.00 0.00 C ATOM 181 O HIS A 35 -12.324 0.172 -9.019 1.00 0.00 O ATOM 182 CB HIS A 35 -12.004 2.422 -11.197 1.00 0.00 C ATOM 183 CG HIS A 35 -12.463 3.717 -11.832 1.00 0.00 C ATOM 184 ND1 HIS A 35 -11.822 4.297 -12.909 1.00 0.00 N ATOM 185 CD2 HIS A 35 -13.514 4.533 -11.546 1.00 0.00 C ATOM 186 CE1 HIS A 35 -12.458 5.401 -13.256 1.00 0.00 C ATOM 187 NE2 HIS A 35 -13.484 5.566 -12.445 1.00 0.00 N ATOM 0 H HIS A 35 -10.428 3.973 -10.040 1.00 0.00 H new ATOM 0 HA HIS A 35 -12.818 2.729 -9.200 1.00 0.00 H new ATOM 0 HB2 HIS A 35 -11.043 2.143 -11.628 1.00 0.00 H new ATOM 0 HB3 HIS A 35 -12.711 1.635 -11.459 1.00 0.00 H new ATOM 0 HD2 HIS A 35 -14.237 4.392 -10.757 1.00 0.00 H new ATOM 0 HE1 HIS A 35 -12.184 6.058 -14.068 1.00 0.00 H new ATOM 0 HE2 HIS A 35 -14.149 6.339 -12.481 1.00 0.00 H new ATOM 196 N CYS A 36 -10.180 0.878 -8.786 1.00 0.00 N ATOM 197 CA CYS A 36 -9.652 -0.394 -8.234 1.00 0.00 C ATOM 198 C CYS A 36 -8.639 -0.121 -7.095 1.00 0.00 C ATOM 199 O CYS A 36 -7.878 -1.013 -6.698 1.00 0.00 O ATOM 200 CB CYS A 36 -9.012 -1.222 -9.381 1.00 0.00 C ATOM 201 SG CYS A 36 -8.317 -2.820 -8.892 1.00 0.00 S ATOM 0 H CYS A 36 -9.470 1.603 -8.889 1.00 0.00 H new ATOM 0 HA CYS A 36 -10.470 -0.970 -7.802 1.00 0.00 H new ATOM 0 HB2 CYS A 36 -9.768 -1.393 -10.148 1.00 0.00 H new ATOM 0 HB3 CYS A 36 -8.222 -0.626 -9.839 1.00 0.00 H new ATOM 0 HG CYS A 36 -7.682 -2.690 -7.765 1.00 0.00 H new ATOM 207 N ALA A 37 -8.666 1.110 -6.539 1.00 0.00 N ATOM 208 CA ALA A 37 -7.752 1.524 -5.449 1.00 0.00 C ATOM 209 C ALA A 37 -8.079 0.808 -4.125 1.00 0.00 C ATOM 210 O ALA A 37 -7.178 0.542 -3.329 1.00 0.00 O ATOM 211 CB ALA A 37 -7.783 3.046 -5.265 1.00 0.00 C ATOM 0 H ALA A 37 -9.316 1.840 -6.829 1.00 0.00 H new ATOM 0 HA ALA A 37 -6.743 1.229 -5.739 1.00 0.00 H new ATOM 0 HB1 ALA A 37 -7.105 3.329 -4.460 1.00 0.00 H new ATOM 0 HB2 ALA A 37 -7.470 3.531 -6.190 1.00 0.00 H new ATOM 0 HB3 ALA A 37 -8.796 3.362 -5.014 1.00 0.00 H new ATOM 217 N GLY A 38 -9.372 0.493 -3.916 1.00 0.00 N ATOM 218 CA GLY A 38 -9.843 -0.198 -2.704 1.00 0.00 C ATOM 219 C GLY A 38 -9.357 -1.643 -2.596 1.00 0.00 C ATOM 220 O GLY A 38 -9.302 -2.204 -1.496 1.00 0.00 O ATOM 0 H GLY A 38 -10.115 0.710 -4.580 1.00 0.00 H new ATOM 0 HA2 GLY A 38 -9.508 0.356 -1.827 1.00 0.00 H new ATOM 0 HA3 GLY A 38 -10.933 -0.188 -2.690 1.00 0.00 H new ATOM 224 N VAL A 39 -9.019 -2.245 -3.750 1.00 0.00 N ATOM 225 CA VAL A 39 -8.398 -3.584 -3.823 1.00 0.00 C ATOM 226 C VAL A 39 -6.955 -3.524 -3.276 1.00 0.00 C ATOM 227 O VAL A 39 -6.516 -4.408 -2.529 1.00 0.00 O ATOM 228 CB VAL A 39 -8.392 -4.117 -5.308 1.00 0.00 C ATOM 229 CG1 VAL A 39 -7.705 -5.498 -5.438 1.00 0.00 C ATOM 230 CG2 VAL A 39 -9.828 -4.160 -5.883 1.00 0.00 C ATOM 0 H VAL A 39 -9.169 -1.816 -4.663 1.00 0.00 H new ATOM 0 HA VAL A 39 -8.985 -4.272 -3.214 1.00 0.00 H new ATOM 0 HB VAL A 39 -7.802 -3.413 -5.895 1.00 0.00 H new ATOM 0 HG11 VAL A 39 -7.728 -5.819 -6.479 1.00 0.00 H new ATOM 0 HG12 VAL A 39 -6.670 -5.422 -5.104 1.00 0.00 H new ATOM 0 HG13 VAL A 39 -8.233 -6.226 -4.822 1.00 0.00 H new ATOM 0 HG21 VAL A 39 -9.799 -4.531 -6.908 1.00 0.00 H new ATOM 0 HG22 VAL A 39 -10.444 -4.823 -5.275 1.00 0.00 H new ATOM 0 HG23 VAL A 39 -10.255 -3.157 -5.872 1.00 0.00 H new ATOM 240 N ILE A 40 -6.263 -2.431 -3.636 1.00 0.00 N ATOM 241 CA ILE A 40 -4.852 -2.182 -3.274 1.00 0.00 C ATOM 242 C ILE A 40 -4.747 -1.839 -1.771 1.00 0.00 C ATOM 243 O ILE A 40 -3.826 -2.284 -1.071 1.00 0.00 O ATOM 244 CB ILE A 40 -4.276 -0.997 -4.145 1.00 0.00 C ATOM 245 CG1 ILE A 40 -4.645 -1.193 -5.652 1.00 0.00 C ATOM 246 CG2 ILE A 40 -2.750 -0.864 -3.963 1.00 0.00 C ATOM 247 CD1 ILE A 40 -4.286 -0.037 -6.570 1.00 0.00 C ATOM 0 H ILE A 40 -6.671 -1.682 -4.195 1.00 0.00 H new ATOM 0 HA ILE A 40 -4.268 -3.081 -3.471 1.00 0.00 H new ATOM 0 HB ILE A 40 -4.733 -0.070 -3.799 1.00 0.00 H new ATOM 0 HG12 ILE A 40 -4.146 -2.091 -6.016 1.00 0.00 H new ATOM 0 HG13 ILE A 40 -5.718 -1.372 -5.725 1.00 0.00 H new ATOM 0 HG21 ILE A 40 -2.381 -0.040 -4.574 1.00 0.00 H new ATOM 0 HG22 ILE A 40 -2.524 -0.667 -2.915 1.00 0.00 H new ATOM 0 HG23 ILE A 40 -2.265 -1.790 -4.271 1.00 0.00 H new ATOM 0 HD11 ILE A 40 -4.585 -0.277 -7.591 1.00 0.00 H new ATOM 0 HD12 ILE A 40 -4.805 0.863 -6.242 1.00 0.00 H new ATOM 0 HD13 ILE A 40 -3.210 0.133 -6.537 1.00 0.00 H new ATOM 259 N LYS A 41 -5.722 -1.031 -1.309 1.00 0.00 N ATOM 260 CA LYS A 41 -5.913 -0.694 0.113 1.00 0.00 C ATOM 261 C LYS A 41 -6.159 -1.966 0.923 1.00 0.00 C ATOM 262 O LYS A 41 -5.435 -2.251 1.867 1.00 0.00 O ATOM 263 CB LYS A 41 -7.125 0.258 0.292 1.00 0.00 C ATOM 264 CG LYS A 41 -6.955 1.667 -0.307 1.00 0.00 C ATOM 265 CD LYS A 41 -8.250 2.515 -0.214 1.00 0.00 C ATOM 266 CE LYS A 41 -8.760 2.675 1.231 1.00 0.00 C ATOM 267 NZ LYS A 41 -9.900 3.624 1.326 1.00 0.00 N ATOM 0 H LYS A 41 -6.407 -0.589 -1.922 1.00 0.00 H new ATOM 0 HA LYS A 41 -5.010 -0.197 0.468 1.00 0.00 H new ATOM 0 HB2 LYS A 41 -8.000 -0.207 -0.161 1.00 0.00 H new ATOM 0 HB3 LYS A 41 -7.332 0.358 1.357 1.00 0.00 H new ATOM 0 HG2 LYS A 41 -6.149 2.184 0.213 1.00 0.00 H new ATOM 0 HG3 LYS A 41 -6.656 1.580 -1.352 1.00 0.00 H new ATOM 0 HD2 LYS A 41 -8.064 3.501 -0.639 1.00 0.00 H new ATOM 0 HD3 LYS A 41 -9.028 2.049 -0.819 1.00 0.00 H new ATOM 0 HE2 LYS A 41 -9.067 1.702 1.615 1.00 0.00 H new ATOM 0 HE3 LYS A 41 -7.945 3.025 1.865 1.00 0.00 H new ATOM 0 HZ1 LYS A 41 -10.208 3.698 2.317 1.00 0.00 H new ATOM 0 HZ2 LYS A 41 -9.602 4.560 0.985 1.00 0.00 H new ATOM 0 HZ3 LYS A 41 -10.689 3.278 0.743 1.00 0.00 H new ATOM 281 N GLY A 42 -7.178 -2.731 0.481 1.00 0.00 N ATOM 282 CA GLY A 42 -7.637 -3.943 1.166 1.00 0.00 C ATOM 283 C GLY A 42 -6.563 -5.018 1.278 1.00 0.00 C ATOM 284 O GLY A 42 -6.561 -5.795 2.239 1.00 0.00 O ATOM 0 H GLY A 42 -7.704 -2.519 -0.366 1.00 0.00 H new ATOM 0 HA2 GLY A 42 -7.981 -3.678 2.166 1.00 0.00 H new ATOM 0 HA3 GLY A 42 -8.495 -4.351 0.631 1.00 0.00 H new ATOM 288 N ALA A 43 -5.647 -5.039 0.285 1.00 0.00 N ATOM 289 CA ALA A 43 -4.491 -5.946 0.248 1.00 0.00 C ATOM 290 C ALA A 43 -3.644 -5.808 1.525 1.00 0.00 C ATOM 291 O ALA A 43 -3.405 -6.790 2.230 1.00 0.00 O ATOM 292 CB ALA A 43 -3.642 -5.653 -1.003 1.00 0.00 C ATOM 0 H ALA A 43 -5.695 -4.416 -0.521 1.00 0.00 H new ATOM 0 HA ALA A 43 -4.852 -6.973 0.199 1.00 0.00 H new ATOM 0 HB1 ALA A 43 -2.786 -6.327 -1.028 1.00 0.00 H new ATOM 0 HB2 ALA A 43 -4.247 -5.803 -1.897 1.00 0.00 H new ATOM 0 HB3 ALA A 43 -3.291 -4.622 -0.971 1.00 0.00 H new ATOM 298 N ILE A 44 -3.248 -4.562 1.824 1.00 0.00 N ATOM 299 CA ILE A 44 -2.451 -4.231 3.018 1.00 0.00 C ATOM 300 C ILE A 44 -3.332 -4.266 4.285 1.00 0.00 C ATOM 301 O ILE A 44 -3.092 -5.060 5.191 1.00 0.00 O ATOM 302 CB ILE A 44 -1.774 -2.815 2.867 1.00 0.00 C ATOM 303 CG1 ILE A 44 -0.905 -2.753 1.572 1.00 0.00 C ATOM 304 CG2 ILE A 44 -0.932 -2.453 4.119 1.00 0.00 C ATOM 305 CD1 ILE A 44 -0.281 -1.394 1.284 1.00 0.00 C ATOM 0 H ILE A 44 -3.471 -3.753 1.244 1.00 0.00 H new ATOM 0 HA ILE A 44 -1.665 -4.980 3.116 1.00 0.00 H new ATOM 0 HB ILE A 44 -2.569 -2.074 2.780 1.00 0.00 H new ATOM 0 HG12 ILE A 44 -0.109 -3.493 1.650 1.00 0.00 H new ATOM 0 HG13 ILE A 44 -1.524 -3.040 0.722 1.00 0.00 H new ATOM 0 HG21 ILE A 44 -0.479 -1.471 3.982 1.00 0.00 H new ATOM 0 HG22 ILE A 44 -1.576 -2.436 4.998 1.00 0.00 H new ATOM 0 HG23 ILE A 44 -0.148 -3.198 4.258 1.00 0.00 H new ATOM 0 HD11 ILE A 44 0.304 -1.449 0.366 1.00 0.00 H new ATOM 0 HD12 ILE A 44 -1.068 -0.649 1.169 1.00 0.00 H new ATOM 0 HD13 ILE A 44 0.369 -1.109 2.111 1.00 0.00 H new ATOM 317 N GLU A 45 -4.374 -3.423 4.267 1.00 0.00 N ATOM 318 CA GLU A 45 -5.249 -3.087 5.416 1.00 0.00 C ATOM 319 C GLU A 45 -5.792 -4.326 6.167 1.00 0.00 C ATOM 320 O GLU A 45 -5.732 -4.387 7.399 1.00 0.00 O ATOM 321 CB GLU A 45 -6.427 -2.223 4.892 1.00 0.00 C ATOM 322 CG GLU A 45 -7.376 -1.660 5.966 1.00 0.00 C ATOM 323 CD GLU A 45 -8.615 -0.977 5.359 1.00 0.00 C ATOM 324 OE1 GLU A 45 -8.577 0.239 5.083 1.00 0.00 O ATOM 325 OE2 GLU A 45 -9.635 -1.665 5.135 1.00 0.00 O ATOM 0 H GLU A 45 -4.648 -2.931 3.417 1.00 0.00 H new ATOM 0 HA GLU A 45 -4.647 -2.542 6.143 1.00 0.00 H new ATOM 0 HB2 GLU A 45 -6.016 -1.388 4.324 1.00 0.00 H new ATOM 0 HB3 GLU A 45 -7.012 -2.824 4.196 1.00 0.00 H new ATOM 0 HG2 GLU A 45 -7.696 -2.469 6.623 1.00 0.00 H new ATOM 0 HG3 GLU A 45 -6.836 -0.943 6.584 1.00 0.00 H new ATOM 332 N LYS A 46 -6.324 -5.302 5.413 1.00 0.00 N ATOM 333 CA LYS A 46 -6.909 -6.536 5.992 1.00 0.00 C ATOM 334 C LYS A 46 -5.820 -7.441 6.607 1.00 0.00 C ATOM 335 O LYS A 46 -6.038 -8.057 7.655 1.00 0.00 O ATOM 336 CB LYS A 46 -7.748 -7.323 4.934 1.00 0.00 C ATOM 337 CG LYS A 46 -9.231 -6.893 4.801 1.00 0.00 C ATOM 338 CD LYS A 46 -9.436 -5.431 4.337 1.00 0.00 C ATOM 339 CE LYS A 46 -10.927 -5.079 4.165 1.00 0.00 C ATOM 340 NZ LYS A 46 -11.134 -3.683 3.701 1.00 0.00 N ATOM 0 H LYS A 46 -6.364 -5.265 4.394 1.00 0.00 H new ATOM 0 HA LYS A 46 -7.582 -6.228 6.792 1.00 0.00 H new ATOM 0 HB2 LYS A 46 -7.268 -7.213 3.962 1.00 0.00 H new ATOM 0 HB3 LYS A 46 -7.717 -8.383 5.187 1.00 0.00 H new ATOM 0 HG2 LYS A 46 -9.727 -7.558 4.094 1.00 0.00 H new ATOM 0 HG3 LYS A 46 -9.723 -7.028 5.764 1.00 0.00 H new ATOM 0 HD2 LYS A 46 -8.986 -4.754 5.064 1.00 0.00 H new ATOM 0 HD3 LYS A 46 -8.916 -5.275 3.392 1.00 0.00 H new ATOM 0 HE2 LYS A 46 -11.379 -5.766 3.450 1.00 0.00 H new ATOM 0 HE3 LYS A 46 -11.442 -5.223 5.115 1.00 0.00 H new ATOM 0 HZ1 LYS A 46 -12.136 -3.426 3.811 1.00 0.00 H new ATOM 0 HZ2 LYS A 46 -10.547 -3.038 4.267 1.00 0.00 H new ATOM 0 HZ3 LYS A 46 -10.865 -3.607 2.699 1.00 0.00 H new ATOM 354 N THR A 47 -4.655 -7.510 5.945 1.00 0.00 N ATOM 355 CA THR A 47 -3.528 -8.359 6.378 1.00 0.00 C ATOM 356 C THR A 47 -2.831 -7.763 7.628 1.00 0.00 C ATOM 357 O THR A 47 -2.352 -8.500 8.502 1.00 0.00 O ATOM 358 CB THR A 47 -2.507 -8.544 5.208 1.00 0.00 C ATOM 359 OG1 THR A 47 -3.196 -8.992 4.024 1.00 0.00 O ATOM 360 CG2 THR A 47 -1.399 -9.555 5.548 1.00 0.00 C ATOM 0 H THR A 47 -4.465 -6.980 5.094 1.00 0.00 H new ATOM 0 HA THR A 47 -3.922 -9.338 6.652 1.00 0.00 H new ATOM 0 HB THR A 47 -2.039 -7.574 5.039 1.00 0.00 H new ATOM 0 HG1 THR A 47 -3.266 -8.251 3.386 1.00 0.00 H new ATOM 0 HG21 THR A 47 -0.717 -9.646 4.702 1.00 0.00 H new ATOM 0 HG22 THR A 47 -0.848 -9.210 6.423 1.00 0.00 H new ATOM 0 HG23 THR A 47 -1.845 -10.526 5.760 1.00 0.00 H new ATOM 368 N VAL A 48 -2.809 -6.420 7.714 1.00 0.00 N ATOM 369 CA VAL A 48 -2.214 -5.672 8.842 1.00 0.00 C ATOM 370 C VAL A 48 -3.146 -4.503 9.274 1.00 0.00 C ATOM 371 O VAL A 48 -2.967 -3.353 8.846 1.00 0.00 O ATOM 372 CB VAL A 48 -0.743 -5.156 8.517 1.00 0.00 C ATOM 373 CG1 VAL A 48 0.298 -6.295 8.599 1.00 0.00 C ATOM 374 CG2 VAL A 48 -0.667 -4.476 7.133 1.00 0.00 C ATOM 0 H VAL A 48 -3.208 -5.815 6.996 1.00 0.00 H new ATOM 0 HA VAL A 48 -2.120 -6.363 9.679 1.00 0.00 H new ATOM 0 HB VAL A 48 -0.503 -4.415 9.280 1.00 0.00 H new ATOM 0 HG11 VAL A 48 1.288 -5.900 8.370 1.00 0.00 H new ATOM 0 HG12 VAL A 48 0.298 -6.716 9.604 1.00 0.00 H new ATOM 0 HG13 VAL A 48 0.043 -7.073 7.880 1.00 0.00 H new ATOM 0 HG21 VAL A 48 0.353 -4.138 6.949 1.00 0.00 H new ATOM 0 HG22 VAL A 48 -0.958 -5.188 6.361 1.00 0.00 H new ATOM 0 HG23 VAL A 48 -1.342 -3.621 7.110 1.00 0.00 H new ATOM 384 N PRO A 49 -4.207 -4.798 10.107 1.00 0.00 N ATOM 385 CA PRO A 49 -5.087 -3.754 10.690 1.00 0.00 C ATOM 386 C PRO A 49 -4.297 -2.811 11.622 1.00 0.00 C ATOM 387 O PRO A 49 -3.665 -3.266 12.587 1.00 0.00 O ATOM 388 CB PRO A 49 -6.165 -4.566 11.471 1.00 0.00 C ATOM 389 CG PRO A 49 -6.099 -5.948 10.888 1.00 0.00 C ATOM 390 CD PRO A 49 -4.648 -6.157 10.519 1.00 0.00 C ATOM 0 HA PRO A 49 -5.526 -3.103 9.934 1.00 0.00 H new ATOM 0 HB2 PRO A 49 -5.954 -4.577 12.540 1.00 0.00 H new ATOM 0 HB3 PRO A 49 -7.156 -4.130 11.346 1.00 0.00 H new ATOM 0 HG2 PRO A 49 -6.433 -6.695 11.608 1.00 0.00 H new ATOM 0 HG3 PRO A 49 -6.744 -6.037 10.014 1.00 0.00 H new ATOM 0 HD2 PRO A 49 -4.067 -6.531 11.362 1.00 0.00 H new ATOM 0 HD3 PRO A 49 -4.537 -6.879 9.710 1.00 0.00 H new ATOM 398 N GLY A 50 -4.339 -1.503 11.324 1.00 0.00 N ATOM 399 CA GLY A 50 -3.566 -0.496 12.059 1.00 0.00 C ATOM 400 C GLY A 50 -2.612 0.270 11.155 1.00 0.00 C ATOM 401 O GLY A 50 -2.217 1.398 11.488 1.00 0.00 O ATOM 0 H GLY A 50 -4.908 -1.117 10.570 1.00 0.00 H new ATOM 0 HA2 GLY A 50 -4.249 0.204 12.540 1.00 0.00 H new ATOM 0 HA3 GLY A 50 -2.999 -0.984 12.852 1.00 0.00 H new ATOM 405 N ALA A 51 -2.211 -0.347 10.019 1.00 0.00 N ATOM 406 CA ALA A 51 -1.422 0.351 8.990 1.00 0.00 C ATOM 407 C ALA A 51 -2.358 1.295 8.217 1.00 0.00 C ATOM 408 O ALA A 51 -3.162 0.842 7.394 1.00 0.00 O ATOM 409 CB ALA A 51 -0.738 -0.663 8.051 1.00 0.00 C ATOM 0 H ALA A 51 -2.422 -1.320 9.797 1.00 0.00 H new ATOM 0 HA ALA A 51 -0.630 0.936 9.457 1.00 0.00 H new ATOM 0 HB1 ALA A 51 -0.160 -0.128 7.297 1.00 0.00 H new ATOM 0 HB2 ALA A 51 -0.074 -1.305 8.630 1.00 0.00 H new ATOM 0 HB3 ALA A 51 -1.496 -1.274 7.561 1.00 0.00 H new ATOM 415 N ALA A 52 -2.244 2.607 8.505 1.00 0.00 N ATOM 416 CA ALA A 52 -3.148 3.633 7.967 1.00 0.00 C ATOM 417 C ALA A 52 -2.868 3.869 6.476 1.00 0.00 C ATOM 418 O ALA A 52 -1.923 4.580 6.126 1.00 0.00 O ATOM 419 CB ALA A 52 -3.002 4.934 8.781 1.00 0.00 C ATOM 0 H ALA A 52 -1.520 2.981 9.118 1.00 0.00 H new ATOM 0 HA ALA A 52 -4.178 3.287 8.056 1.00 0.00 H new ATOM 0 HB1 ALA A 52 -3.674 5.692 8.379 1.00 0.00 H new ATOM 0 HB2 ALA A 52 -3.255 4.741 9.824 1.00 0.00 H new ATOM 0 HB3 ALA A 52 -1.974 5.290 8.717 1.00 0.00 H new ATOM 425 N VAL A 53 -3.705 3.269 5.615 1.00 0.00 N ATOM 426 CA VAL A 53 -3.494 3.274 4.160 1.00 0.00 C ATOM 427 C VAL A 53 -4.080 4.554 3.527 1.00 0.00 C ATOM 428 O VAL A 53 -5.188 4.988 3.876 1.00 0.00 O ATOM 429 CB VAL A 53 -4.119 1.984 3.475 1.00 0.00 C ATOM 430 CG1 VAL A 53 -3.418 0.692 3.959 1.00 0.00 C ATOM 431 CG2 VAL A 53 -5.652 1.885 3.697 1.00 0.00 C ATOM 0 H VAL A 53 -4.544 2.768 5.907 1.00 0.00 H new ATOM 0 HA VAL A 53 -2.418 3.258 3.986 1.00 0.00 H new ATOM 0 HB VAL A 53 -3.948 2.089 2.404 1.00 0.00 H new ATOM 0 HG11 VAL A 53 -3.870 -0.172 3.471 1.00 0.00 H new ATOM 0 HG12 VAL A 53 -2.358 0.737 3.708 1.00 0.00 H new ATOM 0 HG13 VAL A 53 -3.532 0.599 5.039 1.00 0.00 H new ATOM 0 HG21 VAL A 53 -6.033 0.987 3.210 1.00 0.00 H new ATOM 0 HG22 VAL A 53 -5.862 1.836 4.765 1.00 0.00 H new ATOM 0 HG23 VAL A 53 -6.139 2.763 3.272 1.00 0.00 H new ATOM 441 N HIS A 54 -3.301 5.190 2.634 1.00 0.00 N ATOM 442 CA HIS A 54 -3.786 6.277 1.779 1.00 0.00 C ATOM 443 C HIS A 54 -3.257 6.027 0.369 1.00 0.00 C ATOM 444 O HIS A 54 -2.084 6.287 0.074 1.00 0.00 O ATOM 445 CB HIS A 54 -3.363 7.672 2.306 1.00 0.00 C ATOM 446 CG HIS A 54 -3.761 8.814 1.395 1.00 0.00 C ATOM 447 ND1 HIS A 54 -2.943 9.288 0.388 1.00 0.00 N ATOM 448 CD2 HIS A 54 -4.902 9.546 1.320 1.00 0.00 C ATOM 449 CE1 HIS A 54 -3.559 10.253 -0.259 1.00 0.00 C ATOM 450 NE2 HIS A 54 -4.747 10.431 0.284 1.00 0.00 N ATOM 0 H HIS A 54 -2.318 4.961 2.488 1.00 0.00 H new ATOM 0 HA HIS A 54 -4.876 6.283 1.779 1.00 0.00 H new ATOM 0 HB2 HIS A 54 -3.809 7.830 3.288 1.00 0.00 H new ATOM 0 HB3 HIS A 54 -2.281 7.687 2.441 1.00 0.00 H new ATOM 0 HD2 HIS A 54 -5.769 9.449 1.957 1.00 0.00 H new ATOM 0 HE1 HIS A 54 -3.159 10.807 -1.095 1.00 0.00 H new ATOM 0 HE2 HIS A 54 -5.439 11.117 -0.018 1.00 0.00 H new ATOM 459 N ALA A 55 -4.131 5.473 -0.471 1.00 0.00 N ATOM 460 CA ALA A 55 -3.841 5.190 -1.871 1.00 0.00 C ATOM 461 C ALA A 55 -4.100 6.462 -2.703 1.00 0.00 C ATOM 462 O ALA A 55 -5.240 6.940 -2.757 1.00 0.00 O ATOM 463 CB ALA A 55 -4.720 4.011 -2.333 1.00 0.00 C ATOM 0 H ALA A 55 -5.074 5.205 -0.191 1.00 0.00 H new ATOM 0 HA ALA A 55 -2.797 4.907 -2.006 1.00 0.00 H new ATOM 0 HB1 ALA A 55 -4.512 3.790 -3.380 1.00 0.00 H new ATOM 0 HB2 ALA A 55 -4.499 3.133 -1.726 1.00 0.00 H new ATOM 0 HB3 ALA A 55 -5.772 4.275 -2.220 1.00 0.00 H new ATOM 469 N ASP A 56 -3.039 7.016 -3.328 1.00 0.00 N ATOM 470 CA ASP A 56 -3.132 8.259 -4.122 1.00 0.00 C ATOM 471 C ASP A 56 -3.122 7.898 -5.622 1.00 0.00 C ATOM 472 O ASP A 56 -2.079 7.487 -6.117 1.00 0.00 O ATOM 473 CB ASP A 56 -1.943 9.203 -3.789 1.00 0.00 C ATOM 474 CG ASP A 56 -2.170 10.640 -4.292 1.00 0.00 C ATOM 475 OD1 ASP A 56 -1.942 10.913 -5.489 1.00 0.00 O ATOM 476 OD2 ASP A 56 -2.601 11.498 -3.493 1.00 0.00 O ATOM 0 H ASP A 56 -2.101 6.617 -3.297 1.00 0.00 H new ATOM 0 HA ASP A 56 -4.058 8.778 -3.877 1.00 0.00 H new ATOM 0 HB2 ASP A 56 -1.788 9.220 -2.710 1.00 0.00 H new ATOM 0 HB3 ASP A 56 -1.032 8.805 -4.236 1.00 0.00 H new ATOM 481 N PRO A 57 -4.288 7.976 -6.353 1.00 0.00 N ATOM 482 CA PRO A 57 -4.362 7.657 -7.812 1.00 0.00 C ATOM 483 C PRO A 57 -3.370 8.448 -8.697 1.00 0.00 C ATOM 484 O PRO A 57 -2.760 7.878 -9.609 1.00 0.00 O ATOM 485 CB PRO A 57 -5.828 8.011 -8.176 1.00 0.00 C ATOM 486 CG PRO A 57 -6.578 7.823 -6.894 1.00 0.00 C ATOM 487 CD PRO A 57 -5.636 8.304 -5.811 1.00 0.00 C ATOM 0 HA PRO A 57 -4.085 6.619 -7.996 1.00 0.00 H new ATOM 0 HB2 PRO A 57 -5.912 9.035 -8.541 1.00 0.00 H new ATOM 0 HB3 PRO A 57 -6.212 7.360 -8.962 1.00 0.00 H new ATOM 0 HG2 PRO A 57 -7.505 8.396 -6.892 1.00 0.00 H new ATOM 0 HG3 PRO A 57 -6.849 6.778 -6.745 1.00 0.00 H new ATOM 0 HD2 PRO A 57 -5.746 9.373 -5.629 1.00 0.00 H new ATOM 0 HD3 PRO A 57 -5.822 7.798 -4.864 1.00 0.00 H new ATOM 495 N ALA A 58 -3.221 9.753 -8.413 1.00 0.00 N ATOM 496 CA ALA A 58 -2.424 10.678 -9.252 1.00 0.00 C ATOM 497 C ALA A 58 -0.919 10.348 -9.195 1.00 0.00 C ATOM 498 O ALA A 58 -0.243 10.300 -10.230 1.00 0.00 O ATOM 499 CB ALA A 58 -2.678 12.136 -8.827 1.00 0.00 C ATOM 0 H ALA A 58 -3.646 10.199 -7.600 1.00 0.00 H new ATOM 0 HA ALA A 58 -2.745 10.550 -10.286 1.00 0.00 H new ATOM 0 HB1 ALA A 58 -2.086 12.805 -9.451 1.00 0.00 H new ATOM 0 HB2 ALA A 58 -3.736 12.370 -8.945 1.00 0.00 H new ATOM 0 HB3 ALA A 58 -2.392 12.266 -7.783 1.00 0.00 H new ATOM 505 N SER A 59 -0.415 10.114 -7.977 1.00 0.00 N ATOM 506 CA SER A 59 1.009 9.805 -7.724 1.00 0.00 C ATOM 507 C SER A 59 1.267 8.285 -7.787 1.00 0.00 C ATOM 508 O SER A 59 2.414 7.856 -7.949 1.00 0.00 O ATOM 509 CB SER A 59 1.419 10.362 -6.342 1.00 0.00 C ATOM 510 OG SER A 59 2.807 10.177 -6.087 1.00 0.00 O ATOM 0 H SER A 59 -0.983 10.132 -7.130 1.00 0.00 H new ATOM 0 HA SER A 59 1.612 10.277 -8.500 1.00 0.00 H new ATOM 0 HB2 SER A 59 1.179 11.424 -6.293 1.00 0.00 H new ATOM 0 HB3 SER A 59 0.838 9.867 -5.564 1.00 0.00 H new ATOM 0 HG SER A 59 3.029 10.543 -5.205 1.00 0.00 H new ATOM 516 N ARG A 60 0.186 7.494 -7.655 1.00 0.00 N ATOM 517 CA ARG A 60 0.226 6.014 -7.595 1.00 0.00 C ATOM 518 C ARG A 60 1.050 5.549 -6.370 1.00 0.00 C ATOM 519 O ARG A 60 1.919 4.676 -6.472 1.00 0.00 O ATOM 520 CB ARG A 60 0.724 5.352 -8.929 1.00 0.00 C ATOM 521 CG ARG A 60 -0.163 5.613 -10.184 1.00 0.00 C ATOM 522 CD ARG A 60 0.247 6.871 -10.970 1.00 0.00 C ATOM 523 NE ARG A 60 1.640 6.770 -11.460 1.00 0.00 N ATOM 524 CZ ARG A 60 2.528 7.782 -11.527 1.00 0.00 C ATOM 525 NH1 ARG A 60 2.207 9.001 -11.114 1.00 0.00 N ATOM 526 NH2 ARG A 60 3.746 7.552 -11.998 1.00 0.00 N ATOM 0 H ARG A 60 -0.760 7.869 -7.585 1.00 0.00 H new ATOM 0 HA ARG A 60 -0.800 5.669 -7.472 1.00 0.00 H new ATOM 0 HB2 ARG A 60 1.732 5.712 -9.138 1.00 0.00 H new ATOM 0 HB3 ARG A 60 0.795 4.275 -8.774 1.00 0.00 H new ATOM 0 HG2 ARG A 60 -0.109 4.747 -10.844 1.00 0.00 H new ATOM 0 HG3 ARG A 60 -1.202 5.712 -9.871 1.00 0.00 H new ATOM 0 HD2 ARG A 60 -0.428 7.011 -11.814 1.00 0.00 H new ATOM 0 HD3 ARG A 60 0.146 7.749 -10.332 1.00 0.00 H new ATOM 0 HE ARG A 60 1.956 5.853 -11.775 1.00 0.00 H new ATOM 0 HH11 ARG A 60 1.276 9.184 -10.739 1.00 0.00 H new ATOM 0 HH12 ARG A 60 2.891 9.756 -11.172 1.00 0.00 H new ATOM 0 HH21 ARG A 60 4.005 6.615 -12.306 1.00 0.00 H new ATOM 0 HH22 ARG A 60 4.424 8.312 -12.052 1.00 0.00 H new ATOM 540 N THR A 61 0.766 6.159 -5.201 1.00 0.00 N ATOM 541 CA THR A 61 1.539 5.938 -3.969 1.00 0.00 C ATOM 542 C THR A 61 0.595 5.587 -2.803 1.00 0.00 C ATOM 543 O THR A 61 -0.241 6.407 -2.395 1.00 0.00 O ATOM 544 CB THR A 61 2.395 7.205 -3.621 1.00 0.00 C ATOM 545 OG1 THR A 61 3.232 7.547 -4.745 1.00 0.00 O ATOM 546 CG2 THR A 61 3.290 6.993 -2.383 1.00 0.00 C ATOM 0 H THR A 61 -0.005 6.817 -5.088 1.00 0.00 H new ATOM 0 HA THR A 61 2.218 5.101 -4.131 1.00 0.00 H new ATOM 0 HB THR A 61 1.696 8.010 -3.395 1.00 0.00 H new ATOM 0 HG1 THR A 61 2.991 8.438 -5.073 1.00 0.00 H new ATOM 0 HG21 THR A 61 3.861 7.901 -2.187 1.00 0.00 H new ATOM 0 HG22 THR A 61 2.667 6.762 -1.519 1.00 0.00 H new ATOM 0 HG23 THR A 61 3.976 6.166 -2.567 1.00 0.00 H new ATOM 554 N VAL A 62 0.723 4.356 -2.286 1.00 0.00 N ATOM 555 CA VAL A 62 -0.027 3.895 -1.114 1.00 0.00 C ATOM 556 C VAL A 62 0.888 4.025 0.115 1.00 0.00 C ATOM 557 O VAL A 62 1.888 3.302 0.241 1.00 0.00 O ATOM 558 CB VAL A 62 -0.535 2.411 -1.282 1.00 0.00 C ATOM 559 CG1 VAL A 62 -1.466 1.989 -0.115 1.00 0.00 C ATOM 560 CG2 VAL A 62 -1.233 2.222 -2.653 1.00 0.00 C ATOM 0 H VAL A 62 1.352 3.652 -2.672 1.00 0.00 H new ATOM 0 HA VAL A 62 -0.918 4.510 -0.993 1.00 0.00 H new ATOM 0 HB VAL A 62 0.336 1.757 -1.251 1.00 0.00 H new ATOM 0 HG11 VAL A 62 -1.796 0.961 -0.266 1.00 0.00 H new ATOM 0 HG12 VAL A 62 -0.924 2.061 0.828 1.00 0.00 H new ATOM 0 HG13 VAL A 62 -2.334 2.648 -0.086 1.00 0.00 H new ATOM 0 HG21 VAL A 62 -1.576 1.192 -2.748 1.00 0.00 H new ATOM 0 HG22 VAL A 62 -2.087 2.896 -2.723 1.00 0.00 H new ATOM 0 HG23 VAL A 62 -0.528 2.445 -3.454 1.00 0.00 H new ATOM 570 N VAL A 63 0.572 5.001 0.978 1.00 0.00 N ATOM 571 CA VAL A 63 1.353 5.297 2.184 1.00 0.00 C ATOM 572 C VAL A 63 0.660 4.651 3.398 1.00 0.00 C ATOM 573 O VAL A 63 -0.569 4.699 3.516 1.00 0.00 O ATOM 574 CB VAL A 63 1.538 6.857 2.384 1.00 0.00 C ATOM 575 CG1 VAL A 63 2.307 7.487 1.201 1.00 0.00 C ATOM 576 CG2 VAL A 63 0.198 7.590 2.576 1.00 0.00 C ATOM 0 H VAL A 63 -0.237 5.610 0.857 1.00 0.00 H new ATOM 0 HA VAL A 63 2.353 4.877 2.077 1.00 0.00 H new ATOM 0 HB VAL A 63 2.121 6.977 3.297 1.00 0.00 H new ATOM 0 HG11 VAL A 63 2.418 8.558 1.368 1.00 0.00 H new ATOM 0 HG12 VAL A 63 3.293 7.028 1.122 1.00 0.00 H new ATOM 0 HG13 VAL A 63 1.754 7.319 0.277 1.00 0.00 H new ATOM 0 HG21 VAL A 63 0.382 8.656 2.709 1.00 0.00 H new ATOM 0 HG22 VAL A 63 -0.430 7.437 1.698 1.00 0.00 H new ATOM 0 HG23 VAL A 63 -0.309 7.197 3.457 1.00 0.00 H new ATOM 586 N VAL A 64 1.445 4.010 4.279 1.00 0.00 N ATOM 587 CA VAL A 64 0.924 3.311 5.474 1.00 0.00 C ATOM 588 C VAL A 64 1.508 3.940 6.755 1.00 0.00 C ATOM 589 O VAL A 64 2.704 4.215 6.824 1.00 0.00 O ATOM 590 CB VAL A 64 1.208 1.762 5.410 1.00 0.00 C ATOM 591 CG1 VAL A 64 0.393 1.098 4.271 1.00 0.00 C ATOM 592 CG2 VAL A 64 2.713 1.459 5.249 1.00 0.00 C ATOM 0 H VAL A 64 2.460 3.959 4.186 1.00 0.00 H new ATOM 0 HA VAL A 64 -0.159 3.433 5.495 1.00 0.00 H new ATOM 0 HB VAL A 64 0.888 1.336 6.361 1.00 0.00 H new ATOM 0 HG11 VAL A 64 0.606 0.029 4.247 1.00 0.00 H new ATOM 0 HG12 VAL A 64 -0.671 1.252 4.448 1.00 0.00 H new ATOM 0 HG13 VAL A 64 0.671 1.545 3.316 1.00 0.00 H new ATOM 0 HG21 VAL A 64 2.865 0.380 5.209 1.00 0.00 H new ATOM 0 HG22 VAL A 64 3.079 1.911 4.327 1.00 0.00 H new ATOM 0 HG23 VAL A 64 3.260 1.871 6.097 1.00 0.00 H new ATOM 602 N GLY A 65 0.632 4.193 7.750 1.00 0.00 N ATOM 603 CA GLY A 65 1.014 4.888 8.991 1.00 0.00 C ATOM 604 C GLY A 65 0.944 3.988 10.216 1.00 0.00 C ATOM 605 O GLY A 65 0.177 3.018 10.233 1.00 0.00 O ATOM 0 H GLY A 65 -0.351 3.923 7.714 1.00 0.00 H new ATOM 0 HA2 GLY A 65 2.028 5.275 8.888 1.00 0.00 H new ATOM 0 HA3 GLY A 65 0.358 5.746 9.138 1.00 0.00 H new ATOM 609 N GLY A 66 1.757 4.307 11.243 1.00 0.00 N ATOM 610 CA GLY A 66 1.735 3.590 12.530 1.00 0.00 C ATOM 611 C GLY A 66 2.446 2.239 12.499 1.00 0.00 C ATOM 612 O GLY A 66 2.281 1.428 13.420 1.00 0.00 O ATOM 0 H GLY A 66 2.441 5.063 11.203 1.00 0.00 H new ATOM 0 HA2 GLY A 66 2.200 4.216 13.291 1.00 0.00 H new ATOM 0 HA3 GLY A 66 0.699 3.437 12.832 1.00 0.00 H new ATOM 616 N VAL A 67 3.243 1.999 11.447 1.00 0.00 N ATOM 617 CA VAL A 67 4.003 0.743 11.258 1.00 0.00 C ATOM 618 C VAL A 67 5.482 1.055 10.953 1.00 0.00 C ATOM 619 O VAL A 67 5.789 1.958 10.169 1.00 0.00 O ATOM 620 CB VAL A 67 3.381 -0.165 10.117 1.00 0.00 C ATOM 621 CG1 VAL A 67 2.111 -0.905 10.606 1.00 0.00 C ATOM 622 CG2 VAL A 67 3.074 0.657 8.841 1.00 0.00 C ATOM 0 H VAL A 67 3.383 2.673 10.695 1.00 0.00 H new ATOM 0 HA VAL A 67 3.940 0.179 12.189 1.00 0.00 H new ATOM 0 HB VAL A 67 4.131 -0.915 9.864 1.00 0.00 H new ATOM 0 HG11 VAL A 67 1.713 -1.517 9.797 1.00 0.00 H new ATOM 0 HG12 VAL A 67 2.365 -1.543 11.453 1.00 0.00 H new ATOM 0 HG13 VAL A 67 1.361 -0.176 10.913 1.00 0.00 H new ATOM 0 HG21 VAL A 67 2.649 0.002 8.080 1.00 0.00 H new ATOM 0 HG22 VAL A 67 2.362 1.447 9.080 1.00 0.00 H new ATOM 0 HG23 VAL A 67 3.995 1.101 8.464 1.00 0.00 H new ATOM 632 N SER A 68 6.385 0.324 11.619 1.00 0.00 N ATOM 633 CA SER A 68 7.839 0.435 11.412 1.00 0.00 C ATOM 634 C SER A 68 8.342 -0.632 10.412 1.00 0.00 C ATOM 635 O SER A 68 9.386 -0.441 9.781 1.00 0.00 O ATOM 636 CB SER A 68 8.565 0.283 12.768 1.00 0.00 C ATOM 637 OG SER A 68 8.056 1.201 13.724 1.00 0.00 O ATOM 0 H SER A 68 6.127 -0.368 12.323 1.00 0.00 H new ATOM 0 HA SER A 68 8.057 1.416 10.990 1.00 0.00 H new ATOM 0 HB2 SER A 68 8.444 -0.736 13.137 1.00 0.00 H new ATOM 0 HB3 SER A 68 9.634 0.449 12.633 1.00 0.00 H new ATOM 0 HG SER A 68 8.530 1.084 14.574 1.00 0.00 H new ATOM 643 N ASP A 69 7.592 -1.751 10.271 1.00 0.00 N ATOM 644 CA ASP A 69 8.009 -2.898 9.427 1.00 0.00 C ATOM 645 C ASP A 69 7.742 -2.621 7.934 1.00 0.00 C ATOM 646 O ASP A 69 6.681 -2.975 7.395 1.00 0.00 O ATOM 647 CB ASP A 69 7.310 -4.209 9.881 1.00 0.00 C ATOM 648 CG ASP A 69 7.773 -4.705 11.260 1.00 0.00 C ATOM 649 OD1 ASP A 69 8.918 -5.191 11.372 1.00 0.00 O ATOM 650 OD2 ASP A 69 7.003 -4.611 12.239 1.00 0.00 O ATOM 0 H ASP A 69 6.692 -1.884 10.732 1.00 0.00 H new ATOM 0 HA ASP A 69 9.084 -3.027 9.555 1.00 0.00 H new ATOM 0 HB2 ASP A 69 6.232 -4.047 9.905 1.00 0.00 H new ATOM 0 HB3 ASP A 69 7.499 -4.987 9.142 1.00 0.00 H new ATOM 655 N ALA A 70 8.730 -1.982 7.282 1.00 0.00 N ATOM 656 CA ALA A 70 8.633 -1.539 5.880 1.00 0.00 C ATOM 657 C ALA A 70 8.652 -2.722 4.902 1.00 0.00 C ATOM 658 O ALA A 70 7.824 -2.793 3.986 1.00 0.00 O ATOM 659 CB ALA A 70 9.756 -0.539 5.567 1.00 0.00 C ATOM 0 H ALA A 70 9.625 -1.757 7.717 1.00 0.00 H new ATOM 0 HA ALA A 70 7.673 -1.040 5.749 1.00 0.00 H new ATOM 0 HB1 ALA A 70 9.677 -0.217 4.529 1.00 0.00 H new ATOM 0 HB2 ALA A 70 9.666 0.326 6.224 1.00 0.00 H new ATOM 0 HB3 ALA A 70 10.723 -1.016 5.726 1.00 0.00 H new ATOM 665 N ALA A 71 9.596 -3.659 5.131 1.00 0.00 N ATOM 666 CA ALA A 71 9.758 -4.864 4.294 1.00 0.00 C ATOM 667 C ALA A 71 8.496 -5.736 4.337 1.00 0.00 C ATOM 668 O ALA A 71 8.094 -6.298 3.320 1.00 0.00 O ATOM 669 CB ALA A 71 10.997 -5.667 4.730 1.00 0.00 C ATOM 0 H ALA A 71 10.265 -3.601 5.899 1.00 0.00 H new ATOM 0 HA ALA A 71 9.907 -4.543 3.263 1.00 0.00 H new ATOM 0 HB1 ALA A 71 11.098 -6.551 4.100 1.00 0.00 H new ATOM 0 HB2 ALA A 71 11.887 -5.046 4.629 1.00 0.00 H new ATOM 0 HB3 ALA A 71 10.885 -5.973 5.770 1.00 0.00 H new ATOM 675 N HIS A 72 7.860 -5.788 5.526 1.00 0.00 N ATOM 676 CA HIS A 72 6.643 -6.585 5.759 1.00 0.00 C ATOM 677 C HIS A 72 5.482 -6.080 4.885 1.00 0.00 C ATOM 678 O HIS A 72 4.866 -6.867 4.158 1.00 0.00 O ATOM 679 CB HIS A 72 6.266 -6.550 7.259 1.00 0.00 C ATOM 680 CG HIS A 72 5.099 -7.430 7.639 1.00 0.00 C ATOM 681 ND1 HIS A 72 5.214 -8.788 7.827 1.00 0.00 N ATOM 682 CD2 HIS A 72 3.792 -7.138 7.856 1.00 0.00 C ATOM 683 CE1 HIS A 72 4.038 -9.289 8.146 1.00 0.00 C ATOM 684 NE2 HIS A 72 3.157 -8.313 8.168 1.00 0.00 N ATOM 0 H HIS A 72 8.178 -5.278 6.350 1.00 0.00 H new ATOM 0 HA HIS A 72 6.843 -7.619 5.477 1.00 0.00 H new ATOM 0 HB2 HIS A 72 7.135 -6.850 7.845 1.00 0.00 H new ATOM 0 HB3 HIS A 72 6.033 -5.522 7.537 1.00 0.00 H new ATOM 0 HD2 HIS A 72 3.336 -6.161 7.794 1.00 0.00 H new ATOM 0 HE1 HIS A 72 3.832 -10.328 8.355 1.00 0.00 H new ATOM 0 HE2 HIS A 72 2.165 -8.413 8.382 1.00 0.00 H new ATOM 693 N ILE A 73 5.219 -4.754 4.947 1.00 0.00 N ATOM 694 CA ILE A 73 4.131 -4.115 4.164 1.00 0.00 C ATOM 695 C ILE A 73 4.356 -4.336 2.649 1.00 0.00 C ATOM 696 O ILE A 73 3.414 -4.652 1.906 1.00 0.00 O ATOM 697 CB ILE A 73 4.027 -2.566 4.441 1.00 0.00 C ATOM 698 CG1 ILE A 73 3.872 -2.249 5.966 1.00 0.00 C ATOM 699 CG2 ILE A 73 2.872 -1.930 3.621 1.00 0.00 C ATOM 700 CD1 ILE A 73 2.609 -2.786 6.619 1.00 0.00 C ATOM 0 H ILE A 73 5.745 -4.104 5.531 1.00 0.00 H new ATOM 0 HA ILE A 73 3.200 -4.584 4.481 1.00 0.00 H new ATOM 0 HB ILE A 73 4.966 -2.119 4.114 1.00 0.00 H new ATOM 0 HG12 ILE A 73 4.735 -2.656 6.494 1.00 0.00 H new ATOM 0 HG13 ILE A 73 3.898 -1.167 6.099 1.00 0.00 H new ATOM 0 HG21 ILE A 73 2.822 -0.862 3.831 1.00 0.00 H new ATOM 0 HG22 ILE A 73 3.054 -2.083 2.557 1.00 0.00 H new ATOM 0 HG23 ILE A 73 1.928 -2.398 3.899 1.00 0.00 H new ATOM 0 HD11 ILE A 73 2.600 -2.512 7.674 1.00 0.00 H new ATOM 0 HD12 ILE A 73 1.735 -2.360 6.126 1.00 0.00 H new ATOM 0 HD13 ILE A 73 2.585 -3.872 6.526 1.00 0.00 H new ATOM 712 N ALA A 74 5.629 -4.184 2.230 1.00 0.00 N ATOM 713 CA ALA A 74 6.049 -4.297 0.823 1.00 0.00 C ATOM 714 C ALA A 74 5.773 -5.707 0.266 1.00 0.00 C ATOM 715 O ALA A 74 5.295 -5.844 -0.864 1.00 0.00 O ATOM 716 CB ALA A 74 7.536 -3.927 0.681 1.00 0.00 C ATOM 0 H ALA A 74 6.399 -3.978 2.866 1.00 0.00 H new ATOM 0 HA ALA A 74 5.459 -3.595 0.234 1.00 0.00 H new ATOM 0 HB1 ALA A 74 7.835 -4.014 -0.364 1.00 0.00 H new ATOM 0 HB2 ALA A 74 7.690 -2.902 1.018 1.00 0.00 H new ATOM 0 HB3 ALA A 74 8.139 -4.602 1.288 1.00 0.00 H new ATOM 722 N GLU A 75 6.054 -6.738 1.093 1.00 0.00 N ATOM 723 CA GLU A 75 5.827 -8.158 0.735 1.00 0.00 C ATOM 724 C GLU A 75 4.335 -8.453 0.507 1.00 0.00 C ATOM 725 O GLU A 75 3.985 -9.197 -0.410 1.00 0.00 O ATOM 726 CB GLU A 75 6.390 -9.103 1.834 1.00 0.00 C ATOM 727 CG GLU A 75 7.928 -9.145 1.933 1.00 0.00 C ATOM 728 CD GLU A 75 8.607 -9.687 0.660 1.00 0.00 C ATOM 729 OE1 GLU A 75 8.464 -10.895 0.370 1.00 0.00 O ATOM 730 OE2 GLU A 75 9.282 -8.916 -0.057 1.00 0.00 O ATOM 0 H GLU A 75 6.444 -6.611 2.027 1.00 0.00 H new ATOM 0 HA GLU A 75 6.358 -8.343 -0.199 1.00 0.00 H new ATOM 0 HB2 GLU A 75 5.987 -8.794 2.799 1.00 0.00 H new ATOM 0 HB3 GLU A 75 6.026 -10.113 1.645 1.00 0.00 H new ATOM 0 HG2 GLU A 75 8.300 -8.140 2.135 1.00 0.00 H new ATOM 0 HG3 GLU A 75 8.214 -9.767 2.781 1.00 0.00 H new ATOM 737 N ILE A 76 3.476 -7.861 1.355 1.00 0.00 N ATOM 738 CA ILE A 76 2.007 -8.058 1.299 1.00 0.00 C ATOM 739 C ILE A 76 1.425 -7.568 -0.039 1.00 0.00 C ATOM 740 O ILE A 76 0.748 -8.320 -0.752 1.00 0.00 O ATOM 741 CB ILE A 76 1.298 -7.293 2.484 1.00 0.00 C ATOM 742 CG1 ILE A 76 1.810 -7.804 3.862 1.00 0.00 C ATOM 743 CG2 ILE A 76 -0.246 -7.391 2.395 1.00 0.00 C ATOM 744 CD1 ILE A 76 1.342 -6.986 5.054 1.00 0.00 C ATOM 0 H ILE A 76 3.775 -7.232 2.100 1.00 0.00 H new ATOM 0 HA ILE A 76 1.820 -9.128 1.391 1.00 0.00 H new ATOM 0 HB ILE A 76 1.560 -6.239 2.391 1.00 0.00 H new ATOM 0 HG12 ILE A 76 1.485 -8.836 3.996 1.00 0.00 H new ATOM 0 HG13 ILE A 76 2.900 -7.813 3.849 1.00 0.00 H new ATOM 0 HG21 ILE A 76 -0.694 -6.851 3.229 1.00 0.00 H new ATOM 0 HG22 ILE A 76 -0.585 -6.953 1.456 1.00 0.00 H new ATOM 0 HG23 ILE A 76 -0.547 -8.438 2.437 1.00 0.00 H new ATOM 0 HD11 ILE A 76 1.747 -7.415 5.971 1.00 0.00 H new ATOM 0 HD12 ILE A 76 1.690 -5.958 4.949 1.00 0.00 H new ATOM 0 HD13 ILE A 76 0.253 -6.997 5.098 1.00 0.00 H new ATOM 756 N ILE A 77 1.718 -6.304 -0.369 1.00 0.00 N ATOM 757 CA ILE A 77 1.102 -5.616 -1.513 1.00 0.00 C ATOM 758 C ILE A 77 1.668 -6.127 -2.861 1.00 0.00 C ATOM 759 O ILE A 77 0.927 -6.215 -3.851 1.00 0.00 O ATOM 760 CB ILE A 77 1.236 -4.053 -1.361 1.00 0.00 C ATOM 761 CG1 ILE A 77 0.501 -3.293 -2.514 1.00 0.00 C ATOM 762 CG2 ILE A 77 2.714 -3.617 -1.232 1.00 0.00 C ATOM 763 CD1 ILE A 77 0.528 -1.778 -2.404 1.00 0.00 C ATOM 0 H ILE A 77 2.386 -5.730 0.146 1.00 0.00 H new ATOM 0 HA ILE A 77 0.038 -5.853 -1.518 1.00 0.00 H new ATOM 0 HB ILE A 77 0.739 -3.775 -0.431 1.00 0.00 H new ATOM 0 HG12 ILE A 77 0.951 -3.581 -3.464 1.00 0.00 H new ATOM 0 HG13 ILE A 77 -0.538 -3.622 -2.541 1.00 0.00 H new ATOM 0 HG21 ILE A 77 2.766 -2.533 -1.129 1.00 0.00 H new ATOM 0 HG22 ILE A 77 3.157 -4.087 -0.353 1.00 0.00 H new ATOM 0 HG23 ILE A 77 3.263 -3.924 -2.122 1.00 0.00 H new ATOM 0 HD11 ILE A 77 -0.007 -1.342 -3.248 1.00 0.00 H new ATOM 0 HD12 ILE A 77 0.049 -1.472 -1.474 1.00 0.00 H new ATOM 0 HD13 ILE A 77 1.561 -1.431 -2.411 1.00 0.00 H new ATOM 775 N THR A 78 2.967 -6.514 -2.889 1.00 0.00 N ATOM 776 CA THR A 78 3.595 -7.086 -4.108 1.00 0.00 C ATOM 777 C THR A 78 3.057 -8.516 -4.364 1.00 0.00 C ATOM 778 O THR A 78 2.970 -8.962 -5.513 1.00 0.00 O ATOM 779 CB THR A 78 5.169 -7.063 -4.062 1.00 0.00 C ATOM 780 OG1 THR A 78 5.704 -7.311 -5.377 1.00 0.00 O ATOM 781 CG2 THR A 78 5.766 -8.090 -3.084 1.00 0.00 C ATOM 0 H THR A 78 3.596 -6.442 -2.090 1.00 0.00 H new ATOM 0 HA THR A 78 3.314 -6.446 -4.945 1.00 0.00 H new ATOM 0 HB THR A 78 5.448 -6.071 -3.707 1.00 0.00 H new ATOM 0 HG1 THR A 78 6.683 -7.294 -5.340 1.00 0.00 H new ATOM 0 HG21 THR A 78 6.854 -8.020 -3.102 1.00 0.00 H new ATOM 0 HG22 THR A 78 5.406 -7.884 -2.076 1.00 0.00 H new ATOM 0 HG23 THR A 78 5.462 -9.094 -3.380 1.00 0.00 H new ATOM 789 N ALA A 79 2.677 -9.213 -3.265 1.00 0.00 N ATOM 790 CA ALA A 79 2.016 -10.537 -3.317 1.00 0.00 C ATOM 791 C ALA A 79 0.574 -10.420 -3.862 1.00 0.00 C ATOM 792 O ALA A 79 0.015 -11.395 -4.381 1.00 0.00 O ATOM 793 CB ALA A 79 2.022 -11.187 -1.918 1.00 0.00 C ATOM 0 H ALA A 79 2.822 -8.870 -2.315 1.00 0.00 H new ATOM 0 HA ALA A 79 2.576 -11.174 -4.002 1.00 0.00 H new ATOM 0 HB1 ALA A 79 1.534 -12.160 -1.967 1.00 0.00 H new ATOM 0 HB2 ALA A 79 3.051 -11.314 -1.580 1.00 0.00 H new ATOM 0 HB3 ALA A 79 1.486 -10.547 -1.217 1.00 0.00 H new ATOM 799 N ALA A 80 -0.008 -9.212 -3.741 1.00 0.00 N ATOM 800 CA ALA A 80 -1.341 -8.886 -4.284 1.00 0.00 C ATOM 801 C ALA A 80 -1.274 -8.512 -5.784 1.00 0.00 C ATOM 802 O ALA A 80 -2.311 -8.261 -6.411 1.00 0.00 O ATOM 803 CB ALA A 80 -1.962 -7.745 -3.468 1.00 0.00 C ATOM 0 H ALA A 80 0.436 -8.429 -3.261 1.00 0.00 H new ATOM 0 HA ALA A 80 -1.969 -9.773 -4.203 1.00 0.00 H new ATOM 0 HB1 ALA A 80 -2.946 -7.505 -3.869 1.00 0.00 H new ATOM 0 HB2 ALA A 80 -2.060 -8.053 -2.427 1.00 0.00 H new ATOM 0 HB3 ALA A 80 -1.321 -6.865 -3.527 1.00 0.00 H new ATOM 809 N GLY A 81 -0.049 -8.473 -6.345 1.00 0.00 N ATOM 810 CA GLY A 81 0.167 -8.156 -7.764 1.00 0.00 C ATOM 811 C GLY A 81 0.579 -6.706 -8.003 1.00 0.00 C ATOM 812 O GLY A 81 0.902 -6.330 -9.138 1.00 0.00 O ATOM 0 H GLY A 81 0.811 -8.659 -5.828 1.00 0.00 H new ATOM 0 HA2 GLY A 81 0.937 -8.816 -8.163 1.00 0.00 H new ATOM 0 HA3 GLY A 81 -0.748 -8.362 -8.319 1.00 0.00 H new ATOM 816 N TYR A 82 0.566 -5.884 -6.935 1.00 0.00 N ATOM 817 CA TYR A 82 0.908 -4.453 -7.017 1.00 0.00 C ATOM 818 C TYR A 82 2.302 -4.224 -6.398 1.00 0.00 C ATOM 819 O TYR A 82 2.441 -4.190 -5.177 1.00 0.00 O ATOM 820 CB TYR A 82 -0.174 -3.626 -6.270 1.00 0.00 C ATOM 821 CG TYR A 82 -1.601 -3.807 -6.809 1.00 0.00 C ATOM 822 CD1 TYR A 82 -2.009 -3.175 -7.988 1.00 0.00 C ATOM 823 CD2 TYR A 82 -2.543 -4.600 -6.138 1.00 0.00 C ATOM 824 CE1 TYR A 82 -3.292 -3.332 -8.477 1.00 0.00 C ATOM 825 CE2 TYR A 82 -3.825 -4.758 -6.626 1.00 0.00 C ATOM 826 CZ TYR A 82 -4.197 -4.119 -7.792 1.00 0.00 C ATOM 827 OH TYR A 82 -5.478 -4.272 -8.282 1.00 0.00 O ATOM 0 H TYR A 82 0.319 -6.194 -5.995 1.00 0.00 H new ATOM 0 HA TYR A 82 0.936 -4.131 -8.058 1.00 0.00 H new ATOM 0 HB2 TYR A 82 -0.160 -3.902 -5.216 1.00 0.00 H new ATOM 0 HB3 TYR A 82 0.091 -2.570 -6.327 1.00 0.00 H new ATOM 0 HD1 TYR A 82 -1.309 -2.553 -8.526 1.00 0.00 H new ATOM 0 HD2 TYR A 82 -2.260 -5.097 -5.222 1.00 0.00 H new ATOM 0 HE1 TYR A 82 -3.586 -2.840 -9.393 1.00 0.00 H new ATOM 0 HE2 TYR A 82 -4.534 -5.379 -6.098 1.00 0.00 H new ATOM 0 HH TYR A 82 -5.955 -3.418 -8.222 1.00 0.00 H new ATOM 837 N THR A 83 3.329 -4.044 -7.246 1.00 0.00 N ATOM 838 CA THR A 83 4.740 -3.993 -6.809 1.00 0.00 C ATOM 839 C THR A 83 5.213 -2.533 -6.570 1.00 0.00 C ATOM 840 O THR A 83 5.228 -1.722 -7.506 1.00 0.00 O ATOM 841 CB THR A 83 5.654 -4.694 -7.870 1.00 0.00 C ATOM 842 OG1 THR A 83 5.184 -6.033 -8.096 1.00 0.00 O ATOM 843 CG2 THR A 83 7.133 -4.747 -7.450 1.00 0.00 C ATOM 0 H THR A 83 3.208 -3.930 -8.252 1.00 0.00 H new ATOM 0 HA THR A 83 4.817 -4.523 -5.860 1.00 0.00 H new ATOM 0 HB THR A 83 5.596 -4.098 -8.781 1.00 0.00 H new ATOM 0 HG1 THR A 83 5.299 -6.562 -7.279 1.00 0.00 H new ATOM 0 HG21 THR A 83 7.714 -5.244 -8.227 1.00 0.00 H new ATOM 0 HG22 THR A 83 7.508 -3.733 -7.309 1.00 0.00 H new ATOM 0 HG23 THR A 83 7.226 -5.301 -6.516 1.00 0.00 H new ATOM 851 N PRO A 84 5.537 -2.157 -5.286 1.00 0.00 N ATOM 852 CA PRO A 84 6.253 -0.900 -4.963 1.00 0.00 C ATOM 853 C PRO A 84 7.786 -1.090 -4.799 1.00 0.00 C ATOM 854 O PRO A 84 8.528 -0.112 -4.734 1.00 0.00 O ATOM 855 CB PRO A 84 5.596 -0.520 -3.627 1.00 0.00 C ATOM 856 CG PRO A 84 5.401 -1.839 -2.930 1.00 0.00 C ATOM 857 CD PRO A 84 5.152 -2.872 -4.030 1.00 0.00 C ATOM 0 HA PRO A 84 6.174 -0.149 -5.749 1.00 0.00 H new ATOM 0 HB2 PRO A 84 6.231 0.149 -3.046 1.00 0.00 H new ATOM 0 HB3 PRO A 84 4.647 -0.005 -3.781 1.00 0.00 H new ATOM 0 HG2 PRO A 84 6.280 -2.102 -2.342 1.00 0.00 H new ATOM 0 HG3 PRO A 84 4.558 -1.794 -2.241 1.00 0.00 H new ATOM 0 HD2 PRO A 84 5.753 -3.769 -3.880 1.00 0.00 H new ATOM 0 HD3 PRO A 84 4.109 -3.188 -4.053 1.00 0.00 H new ATOM 865 N GLU A 85 8.238 -2.354 -4.735 1.00 0.00 N ATOM 866 CA GLU A 85 9.637 -2.715 -4.450 1.00 0.00 C ATOM 867 C GLU A 85 10.007 -3.964 -5.285 1.00 0.00 C ATOM 868 O GLU A 85 10.677 -3.809 -6.330 1.00 0.00 O ATOM 869 CB GLU A 85 9.821 -2.957 -2.914 1.00 0.00 C ATOM 870 CG GLU A 85 11.252 -3.361 -2.473 1.00 0.00 C ATOM 871 CD GLU A 85 12.339 -2.341 -2.865 1.00 0.00 C ATOM 872 OE1 GLU A 85 12.356 -1.230 -2.295 1.00 0.00 O ATOM 873 OE2 GLU A 85 13.188 -2.647 -3.725 1.00 0.00 O ATOM 874 OXT GLU A 85 9.575 -5.087 -4.928 1.00 0.00 O ATOM 0 H GLU A 85 7.635 -3.163 -4.882 1.00 0.00 H new ATOM 0 HA GLU A 85 10.309 -1.904 -4.731 1.00 0.00 H new ATOM 0 HB2 GLU A 85 9.538 -2.048 -2.383 1.00 0.00 H new ATOM 0 HB3 GLU A 85 9.128 -3.738 -2.600 1.00 0.00 H new ATOM 0 HG2 GLU A 85 11.264 -3.492 -1.391 1.00 0.00 H new ATOM 0 HG3 GLU A 85 11.498 -4.327 -2.914 1.00 0.00 H new TER 881 GLU A 85