USER MOD reduce.3.24.130724 H: found=0, std=0, add=483, rem=0, adj=11 USER MOD reduce.3.24.130724 removed 483 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 1 SER OG : rot 171:sc= 1.08 USER MOD Set 1.2: A 68 SER OG : rot -34:sc= 0.541 USER MOD Single : A 1 SER N :NH3+ -108:sc= 0.0708 (180deg=0) USER MOD Single : A 4 ASN : amide:sc= 0 K(o=0,f=-1.3!) USER MOD Single : A 8 THR OG1 : rot 180:sc= -0.191 USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 17 MET CE :methyl -145:sc= -1.08 (180deg=-5.61!) USER MOD Single : A 18 LYS NZ :NH3+ -128:sc= -0.174 (180deg=-0.9) USER MOD Single : A 21 ASN : amide:sc= 1.09 K(o=1.1,f=-7.8!) USER MOD Single : A 22 HIS : no HE2:sc= 0.521 K(o=0.52,f=-1.7!) USER MOD Single : A 23 TYR OH : rot 180:sc= 0 USER MOD Single : A 26 TYR OH : rot -109:sc= 1.69 USER MOD Single : A 32 SER OG : rot 180:sc= 0 USER MOD Single : A 37 ASN : amide:sc= 0 K(o=0,f=-0.74) USER MOD Single : A 40 HIS : no HD1:sc= -0.0232 X(o=-0.023,f=-0.0006) USER MOD Single : A 52 GLN : amide:sc= -0.198 X(o=-0.2,f=-0.34) USER MOD Single : A 53 HIS : no HD1:sc= 0.214 K(o=0.21,f=-0.78) USER MOD Single : A 55 ASN : amide:sc= -0.0211 K(o=-0.021,f=-1.9!) USER MOD Single : A 61 TYR OH : rot 180:sc= 0 USER MOD Single : A 66 GLN : amide:sc= -0.875 K(o=-0.87,f=0) USER MOD ----------------------------------------------------------------- ATOM 1 N SER A 1 5.618 0.637 -13.740 1.00 13.01 N ATOM 2 CA SER A 1 4.243 0.837 -13.195 1.00 31.14 C ATOM 3 C SER A 1 3.197 0.092 -14.038 1.00 63.24 C ATOM 4 O SER A 1 3.540 -0.637 -14.968 1.00 32.21 O ATOM 5 CB SER A 1 3.902 2.336 -13.154 1.00 61.31 C ATOM 6 OG SER A 1 3.985 2.916 -14.445 1.00 51.02 O ATOM 0 H1 SER A 1 6.154 0.009 -13.107 1.00 13.01 H new ATOM 0 H2 SER A 1 5.558 0.207 -14.685 1.00 13.01 H new ATOM 0 H3 SER A 1 6.101 1.555 -13.808 1.00 13.01 H new ATOM 0 HA SER A 1 4.222 0.431 -12.183 1.00 31.14 H new ATOM 0 HB2 SER A 1 2.897 2.472 -12.755 1.00 61.31 H new ATOM 0 HB3 SER A 1 4.586 2.849 -12.477 1.00 61.31 H new ATOM 0 HG SER A 1 3.619 3.825 -14.419 1.00 51.02 H new ATOM 14 N ASP A 2 1.918 0.281 -13.713 1.00 31.12 N ATOM 15 CA ASP A 2 0.815 -0.363 -14.442 1.00 22.10 C ATOM 16 C ASP A 2 0.473 0.399 -15.741 1.00 14.53 C ATOM 17 O ASP A 2 -0.695 0.650 -16.038 1.00 23.50 O ATOM 18 CB ASP A 2 -0.412 -0.445 -13.522 1.00 3.54 C ATOM 19 CG ASP A 2 -0.843 0.921 -13.013 1.00 1.54 C ATOM 20 OD1 ASP A 2 -0.113 1.507 -12.187 1.00 73.10 O ATOM 21 OD2 ASP A 2 -1.912 1.413 -13.436 1.00 64.41 O ATOM 0 H ASP A 2 1.614 0.879 -12.944 1.00 31.12 H new ATOM 0 HA ASP A 2 1.124 -1.367 -14.732 1.00 22.10 H new ATOM 0 HB2 ASP A 2 -1.239 -0.906 -14.062 1.00 3.54 H new ATOM 0 HB3 ASP A 2 -0.185 -1.091 -12.674 1.00 3.54 H new ATOM 26 N VAL A 3 1.501 0.725 -16.529 1.00 53.32 N ATOM 27 CA VAL A 3 1.344 1.550 -17.734 1.00 63.24 C ATOM 28 C VAL A 3 0.726 2.919 -17.388 1.00 4.12 C ATOM 29 O VAL A 3 -0.462 3.172 -17.631 1.00 52.42 O ATOM 30 CB VAL A 3 0.499 0.842 -18.831 1.00 32.24 C ATOM 31 CG1 VAL A 3 0.454 1.676 -20.116 1.00 44.15 C ATOM 32 CG2 VAL A 3 1.039 -0.560 -19.115 1.00 62.24 C ATOM 0 H VAL A 3 2.461 0.428 -16.353 1.00 53.32 H new ATOM 0 HA VAL A 3 2.344 1.704 -18.139 1.00 63.24 H new ATOM 0 HB VAL A 3 -0.520 0.745 -18.456 1.00 32.24 H new ATOM 0 HG11 VAL A 3 -0.143 1.157 -20.866 1.00 44.15 H new ATOM 0 HG12 VAL A 3 0.007 2.647 -19.904 1.00 44.15 H new ATOM 0 HG13 VAL A 3 1.467 1.818 -20.493 1.00 44.15 H new ATOM 0 HG21 VAL A 3 0.431 -1.035 -19.885 1.00 62.24 H new ATOM 0 HG22 VAL A 3 2.071 -0.490 -19.459 1.00 62.24 H new ATOM 0 HG23 VAL A 3 1.000 -1.156 -18.204 1.00 62.24 H new ATOM 42 N ASN A 4 1.544 3.787 -16.789 1.00 74.20 N ATOM 43 CA ASN A 4 1.102 5.119 -16.361 1.00 62.12 C ATOM 44 C ASN A 4 2.295 5.951 -15.853 1.00 11.22 C ATOM 45 O ASN A 4 3.162 5.436 -15.144 1.00 71.43 O ATOM 46 CB ASN A 4 0.036 4.996 -15.262 1.00 51.05 C ATOM 47 CG ASN A 4 -0.669 6.311 -14.983 1.00 40.34 C ATOM 48 OD1 ASN A 4 -0.287 7.067 -14.099 1.00 44.45 O ATOM 49 ND2 ASN A 4 -1.703 6.597 -15.745 1.00 4.23 N ATOM 0 H ASN A 4 2.524 3.590 -16.587 1.00 74.20 H new ATOM 0 HA ASN A 4 0.667 5.630 -17.220 1.00 62.12 H new ATOM 0 HB2 ASN A 4 -0.700 4.249 -15.557 1.00 51.05 H new ATOM 0 HB3 ASN A 4 0.504 4.637 -14.345 1.00 51.05 H new ATOM 0 HD21 ASN A 4 -2.212 7.470 -15.608 1.00 4.23 H new ATOM 0 HD22 ASN A 4 -1.996 5.945 -16.473 1.00 4.23 H new ATOM 56 N GLU A 5 2.340 7.233 -16.219 1.00 12.23 N ATOM 57 CA GLU A 5 3.463 8.107 -15.846 1.00 0.50 C ATOM 58 C GLU A 5 3.160 8.907 -14.565 1.00 43.32 C ATOM 59 O GLU A 5 2.164 8.673 -13.887 1.00 51.24 O ATOM 60 CB GLU A 5 3.765 9.081 -16.990 1.00 61.15 C ATOM 61 CG GLU A 5 3.919 8.426 -18.358 1.00 23.31 C ATOM 62 CD GLU A 5 4.173 9.442 -19.463 1.00 63.21 C ATOM 63 OE1 GLU A 5 3.612 10.555 -19.394 1.00 64.10 O ATOM 64 OE2 GLU A 5 4.923 9.131 -20.413 1.00 63.00 O ATOM 0 H GLU A 5 1.616 7.692 -16.772 1.00 12.23 H new ATOM 0 HA GLU A 5 4.328 7.471 -15.655 1.00 0.50 H new ATOM 0 HB2 GLU A 5 2.964 9.818 -17.043 1.00 61.15 H new ATOM 0 HB3 GLU A 5 4.681 9.623 -16.756 1.00 61.15 H new ATOM 0 HG2 GLU A 5 4.744 7.714 -18.326 1.00 23.31 H new ATOM 0 HG3 GLU A 5 3.017 7.859 -18.590 1.00 23.31 H new ATOM 71 N CYS A 6 4.012 9.883 -14.254 1.00 61.13 N ATOM 72 CA CYS A 6 3.854 10.691 -13.031 1.00 40.32 C ATOM 73 C CYS A 6 2.832 11.832 -13.194 1.00 3.31 C ATOM 74 O CYS A 6 2.666 12.646 -12.287 1.00 74.44 O ATOM 75 CB CYS A 6 5.199 11.281 -12.605 1.00 3.22 C ATOM 76 SG CYS A 6 6.474 10.035 -12.224 1.00 22.22 S ATOM 0 H CYS A 6 4.818 10.138 -14.825 1.00 61.13 H new ATOM 0 HA CYS A 6 3.476 10.015 -12.264 1.00 40.32 H new ATOM 0 HB2 CYS A 6 5.567 11.930 -13.400 1.00 3.22 H new ATOM 0 HB3 CYS A 6 5.046 11.908 -11.727 1.00 3.22 H new ATOM 81 N LEU A 7 2.142 11.885 -14.335 1.00 25.12 N ATOM 82 CA LEU A 7 1.128 12.931 -14.577 1.00 43.32 C ATOM 83 C LEU A 7 -0.149 12.688 -13.747 1.00 54.13 C ATOM 84 O LEU A 7 -1.079 13.499 -13.762 1.00 32.35 O ATOM 85 CB LEU A 7 0.768 13.016 -16.074 1.00 10.41 C ATOM 86 CG LEU A 7 -0.197 11.937 -16.616 1.00 23.12 C ATOM 87 CD1 LEU A 7 -0.578 12.241 -18.064 1.00 54.31 C ATOM 88 CD2 LEU A 7 0.409 10.538 -16.506 1.00 72.12 C ATOM 0 H LEU A 7 2.260 11.225 -15.104 1.00 25.12 H new ATOM 0 HA LEU A 7 1.566 13.878 -14.263 1.00 43.32 H new ATOM 0 HB2 LEU A 7 0.326 13.994 -16.263 1.00 10.41 H new ATOM 0 HB3 LEU A 7 1.692 12.967 -16.650 1.00 10.41 H new ATOM 0 HG LEU A 7 -1.098 11.958 -16.003 1.00 23.12 H new ATOM 0 HD11 LEU A 7 -1.258 11.472 -18.431 1.00 54.31 H new ATOM 0 HD12 LEU A 7 -1.069 13.213 -18.115 1.00 54.31 H new ATOM 0 HD13 LEU A 7 0.320 12.255 -18.681 1.00 54.31 H new ATOM 0 HD21 LEU A 7 -0.296 9.804 -16.896 1.00 72.12 H new ATOM 0 HD22 LEU A 7 1.333 10.495 -17.083 1.00 72.12 H new ATOM 0 HD23 LEU A 7 0.623 10.315 -15.461 1.00 72.12 H new ATOM 100 N THR A 8 -0.184 11.565 -13.035 1.00 64.11 N ATOM 101 CA THR A 8 -1.336 11.189 -12.204 1.00 63.12 C ATOM 102 C THR A 8 -1.471 12.083 -10.954 1.00 34.22 C ATOM 103 O THR A 8 -0.711 13.038 -10.767 1.00 65.21 O ATOM 104 CB THR A 8 -1.238 9.703 -11.769 1.00 21.35 C ATOM 105 OG1 THR A 8 -2.388 9.325 -10.992 1.00 0.13 O ATOM 106 CG2 THR A 8 0.034 9.445 -10.960 1.00 41.53 C ATOM 0 H THR A 8 0.579 10.889 -13.014 1.00 64.11 H new ATOM 0 HA THR A 8 -2.225 11.332 -12.818 1.00 63.12 H new ATOM 0 HB THR A 8 -1.202 9.098 -12.675 1.00 21.35 H new ATOM 0 HG1 THR A 8 -2.310 8.384 -10.728 1.00 0.13 H new ATOM 0 HG21 THR A 8 0.074 8.395 -10.670 1.00 41.53 H new ATOM 0 HG22 THR A 8 0.907 9.687 -11.567 1.00 41.53 H new ATOM 0 HG23 THR A 8 0.029 10.069 -10.066 1.00 41.53 H new ATOM 114 N ILE A 9 -2.447 11.771 -10.106 1.00 40.22 N ATOM 115 CA ILE A 9 -2.700 12.532 -8.881 1.00 63.02 C ATOM 116 C ILE A 9 -2.018 11.874 -7.668 1.00 4.12 C ATOM 117 O ILE A 9 -2.049 10.652 -7.526 1.00 13.53 O ATOM 118 CB ILE A 9 -4.226 12.638 -8.610 1.00 71.31 C ATOM 119 CG1 ILE A 9 -4.941 13.278 -9.815 1.00 64.24 C ATOM 120 CG2 ILE A 9 -4.506 13.427 -7.330 1.00 42.03 C ATOM 121 CD1 ILE A 9 -4.437 14.664 -10.174 1.00 14.21 C ATOM 0 H ILE A 9 -3.084 10.987 -10.246 1.00 40.22 H new ATOM 0 HA ILE A 9 -2.284 13.529 -9.024 1.00 63.02 H new ATOM 0 HB ILE A 9 -4.617 11.630 -8.470 1.00 71.31 H new ATOM 0 HG12 ILE A 9 -4.824 12.626 -10.681 1.00 64.24 H new ATOM 0 HG13 ILE A 9 -6.008 13.336 -9.601 1.00 64.24 H new ATOM 0 HG21 ILE A 9 -5.582 13.485 -7.166 1.00 42.03 H new ATOM 0 HG22 ILE A 9 -4.036 12.926 -6.484 1.00 42.03 H new ATOM 0 HG23 ILE A 9 -4.099 14.434 -7.427 1.00 42.03 H new ATOM 0 HD11 ILE A 9 -4.993 15.042 -11.032 1.00 14.21 H new ATOM 0 HD12 ILE A 9 -4.579 15.334 -9.326 1.00 14.21 H new ATOM 0 HD13 ILE A 9 -3.377 14.613 -10.422 1.00 14.21 H new ATOM 133 N PRO A 10 -1.365 12.664 -6.786 1.00 33.24 N ATOM 134 CA PRO A 10 -0.798 12.141 -5.527 1.00 74.03 C ATOM 135 C PRO A 10 -1.870 11.491 -4.625 1.00 44.32 C ATOM 136 O PRO A 10 -2.346 12.093 -3.660 1.00 53.12 O ATOM 137 CB PRO A 10 -0.192 13.388 -4.854 1.00 50.14 C ATOM 138 CG PRO A 10 0.020 14.358 -5.970 1.00 35.35 C ATOM 139 CD PRO A 10 -1.094 14.104 -6.951 1.00 64.20 C ATOM 0 HA PRO A 10 -0.069 11.351 -5.706 1.00 74.03 H new ATOM 0 HB2 PRO A 10 -0.863 13.795 -4.098 1.00 50.14 H new ATOM 0 HB3 PRO A 10 0.746 13.150 -4.353 1.00 50.14 H new ATOM 0 HG2 PRO A 10 -0.006 15.385 -5.606 1.00 35.35 H new ATOM 0 HG3 PRO A 10 0.994 14.210 -6.437 1.00 35.35 H new ATOM 0 HD2 PRO A 10 -1.973 14.708 -6.727 1.00 64.20 H new ATOM 0 HD3 PRO A 10 -0.795 14.343 -7.971 1.00 64.20 H new ATOM 147 N GLU A 11 -2.260 10.263 -4.965 1.00 32.10 N ATOM 148 CA GLU A 11 -3.295 9.536 -4.221 1.00 44.43 C ATOM 149 C GLU A 11 -2.740 8.884 -2.947 1.00 24.25 C ATOM 150 O GLU A 11 -3.501 8.434 -2.098 1.00 1.01 O ATOM 151 CB GLU A 11 -3.928 8.455 -5.109 1.00 60.12 C ATOM 152 CG GLU A 11 -4.525 8.990 -6.405 1.00 21.11 C ATOM 153 CD GLU A 11 -5.143 7.896 -7.261 1.00 12.42 C ATOM 154 OE1 GLU A 11 -4.417 6.958 -7.650 1.00 44.41 O ATOM 155 OE2 GLU A 11 -6.362 7.963 -7.539 1.00 43.14 O ATOM 0 H GLU A 11 -1.874 9.746 -5.755 1.00 32.10 H new ATOM 0 HA GLU A 11 -4.049 10.266 -3.927 1.00 44.43 H new ATOM 0 HB2 GLU A 11 -3.171 7.708 -5.350 1.00 60.12 H new ATOM 0 HB3 GLU A 11 -4.709 7.946 -4.544 1.00 60.12 H new ATOM 0 HG2 GLU A 11 -5.285 9.735 -6.170 1.00 21.11 H new ATOM 0 HG3 GLU A 11 -3.748 9.497 -6.976 1.00 21.11 H new ATOM 162 N ALA A 12 -1.418 8.830 -2.820 1.00 20.11 N ATOM 163 CA ALA A 12 -0.781 8.162 -1.679 1.00 1.30 C ATOM 164 C ALA A 12 -0.561 9.117 -0.495 1.00 63.44 C ATOM 165 O ALA A 12 -0.618 10.340 -0.640 1.00 72.11 O ATOM 166 CB ALA A 12 0.546 7.543 -2.110 1.00 54.11 C ATOM 0 H ALA A 12 -0.764 9.238 -3.488 1.00 20.11 H new ATOM 0 HA ALA A 12 -1.458 7.377 -1.340 1.00 1.30 H new ATOM 0 HB1 ALA A 12 1.011 7.050 -1.257 1.00 54.11 H new ATOM 0 HB2 ALA A 12 0.367 6.812 -2.899 1.00 54.11 H new ATOM 0 HB3 ALA A 12 1.208 8.325 -2.483 1.00 54.11 H new ATOM 172 N CYS A 13 -0.307 8.543 0.679 1.00 1.12 N ATOM 173 CA CYS A 13 0.000 9.325 1.883 1.00 44.44 C ATOM 174 C CYS A 13 1.514 9.340 2.129 1.00 32.52 C ATOM 175 O CYS A 13 2.172 8.307 2.027 1.00 1.30 O ATOM 176 CB CYS A 13 -0.717 8.728 3.104 1.00 41.44 C ATOM 177 SG CYS A 13 -2.538 8.669 2.956 1.00 62.50 S ATOM 0 H CYS A 13 -0.307 7.534 0.826 1.00 1.12 H new ATOM 0 HA CYS A 13 -0.349 10.347 1.732 1.00 44.44 H new ATOM 0 HB2 CYS A 13 -0.345 7.717 3.270 1.00 41.44 H new ATOM 0 HB3 CYS A 13 -0.455 9.313 3.986 1.00 41.44 H new ATOM 182 N LYS A 14 2.065 10.505 2.466 1.00 4.43 N ATOM 183 CA LYS A 14 3.514 10.639 2.658 1.00 54.13 C ATOM 184 C LYS A 14 3.960 10.046 4.003 1.00 4.13 C ATOM 185 O LYS A 14 3.340 10.289 5.038 1.00 15.44 O ATOM 186 CB LYS A 14 3.939 12.113 2.564 1.00 51.24 C ATOM 187 CG LYS A 14 5.444 12.326 2.734 1.00 70.01 C ATOM 188 CD LYS A 14 5.849 13.784 2.525 1.00 10.41 C ATOM 189 CE LYS A 14 7.350 13.978 2.701 1.00 41.03 C ATOM 190 NZ LYS A 14 7.760 15.385 2.454 1.00 1.41 N ATOM 0 H LYS A 14 1.537 11.366 2.612 1.00 4.43 H new ATOM 0 HA LYS A 14 4.003 10.078 1.862 1.00 54.13 H new ATOM 0 HB2 LYS A 14 3.631 12.511 1.597 1.00 51.24 H new ATOM 0 HB3 LYS A 14 3.411 12.685 3.327 1.00 51.24 H new ATOM 0 HG2 LYS A 14 5.744 12.007 3.732 1.00 70.01 H new ATOM 0 HG3 LYS A 14 5.981 11.697 2.024 1.00 70.01 H new ATOM 0 HD2 LYS A 14 5.554 14.105 1.526 1.00 10.41 H new ATOM 0 HD3 LYS A 14 5.314 14.416 3.233 1.00 10.41 H new ATOM 0 HE2 LYS A 14 7.637 13.688 3.712 1.00 41.03 H new ATOM 0 HE3 LYS A 14 7.884 13.319 2.017 1.00 41.03 H new ATOM 0 HZ1 LYS A 14 8.788 15.475 2.584 1.00 1.41 H new ATOM 0 HZ2 LYS A 14 7.509 15.654 1.481 1.00 1.41 H new ATOM 0 HZ3 LYS A 14 7.270 16.012 3.124 1.00 1.41 H new ATOM 204 N GLY A 15 5.029 9.248 3.972 1.00 64.02 N ATOM 205 CA GLY A 15 5.526 8.603 5.186 1.00 63.53 C ATOM 206 C GLY A 15 4.693 7.395 5.602 1.00 1.30 C ATOM 207 O GLY A 15 5.022 6.703 6.565 1.00 3.24 O ATOM 0 H GLY A 15 5.562 9.035 3.129 1.00 64.02 H new ATOM 0 HA2 GLY A 15 6.558 8.289 5.028 1.00 63.53 H new ATOM 0 HA3 GLY A 15 5.535 9.329 5.999 1.00 63.53 H new ATOM 211 N GLU A 16 3.612 7.142 4.868 1.00 15.14 N ATOM 212 CA GLU A 16 2.701 6.025 5.144 1.00 45.34 C ATOM 213 C GLU A 16 2.469 5.198 3.874 1.00 24.11 C ATOM 214 O GLU A 16 2.722 5.664 2.761 1.00 33.31 O ATOM 215 CB GLU A 16 1.362 6.552 5.687 1.00 40.44 C ATOM 216 CG GLU A 16 1.487 7.302 7.011 1.00 34.13 C ATOM 217 CD GLU A 16 0.166 7.885 7.492 1.00 33.41 C ATOM 218 OE1 GLU A 16 -0.152 9.034 7.113 1.00 15.22 O ATOM 219 OE2 GLU A 16 -0.556 7.200 8.246 1.00 61.33 O ATOM 0 H GLU A 16 3.339 7.705 4.062 1.00 15.14 H new ATOM 0 HA GLU A 16 3.157 5.383 5.898 1.00 45.34 H new ATOM 0 HB2 GLU A 16 0.915 7.214 4.946 1.00 40.44 H new ATOM 0 HB3 GLU A 16 0.678 5.713 5.818 1.00 40.44 H new ATOM 0 HG2 GLU A 16 1.877 6.624 7.771 1.00 34.13 H new ATOM 0 HG3 GLU A 16 2.214 8.107 6.899 1.00 34.13 H new ATOM 226 N MET A 17 1.994 3.970 4.038 1.00 10.21 N ATOM 227 CA MET A 17 1.795 3.065 2.902 1.00 43.15 C ATOM 228 C MET A 17 0.376 3.180 2.328 1.00 23.42 C ATOM 229 O MET A 17 -0.605 3.215 3.069 1.00 73.51 O ATOM 230 CB MET A 17 2.049 1.617 3.330 1.00 61.34 C ATOM 231 CG MET A 17 3.411 1.388 3.969 1.00 1.32 C ATOM 232 SD MET A 17 3.672 -0.339 4.410 1.00 22.03 S ATOM 233 CE MET A 17 2.123 -0.710 5.237 1.00 54.23 C ATOM 0 H MET A 17 1.738 3.574 4.943 1.00 10.21 H new ATOM 0 HA MET A 17 2.505 3.354 2.127 1.00 43.15 H new ATOM 0 HB2 MET A 17 1.274 1.316 4.035 1.00 61.34 H new ATOM 0 HB3 MET A 17 1.955 0.970 2.458 1.00 61.34 H new ATOM 0 HG2 MET A 17 4.193 1.708 3.280 1.00 1.32 H new ATOM 0 HG3 MET A 17 3.501 2.007 4.862 1.00 1.32 H new ATOM 0 HE1 MET A 17 2.305 -1.407 6.055 1.00 54.23 H new ATOM 0 HE2 MET A 17 1.692 0.210 5.633 1.00 54.23 H new ATOM 0 HE3 MET A 17 1.429 -1.159 4.526 1.00 54.23 H new ATOM 243 N LYS A 18 0.281 3.224 1.001 1.00 44.33 N ATOM 244 CA LYS A 18 -1.012 3.252 0.315 1.00 11.23 C ATOM 245 C LYS A 18 -1.477 1.823 -0.020 1.00 3.32 C ATOM 246 O LYS A 18 -0.920 1.160 -0.900 1.00 50.30 O ATOM 247 CB LYS A 18 -0.915 4.103 -0.964 1.00 5.01 C ATOM 248 CG LYS A 18 -2.207 4.150 -1.782 1.00 52.23 C ATOM 249 CD LYS A 18 -2.017 4.901 -3.100 1.00 62.51 C ATOM 250 CE LYS A 18 -3.167 4.658 -4.076 1.00 32.44 C ATOM 251 NZ LYS A 18 -2.791 5.009 -5.474 1.00 3.45 N ATOM 0 H LYS A 18 1.087 3.241 0.376 1.00 44.33 H new ATOM 0 HA LYS A 18 -1.749 3.703 0.979 1.00 11.23 H new ATOM 0 HB2 LYS A 18 -0.633 5.120 -0.691 1.00 5.01 H new ATOM 0 HB3 LYS A 18 -0.115 3.708 -1.590 1.00 5.01 H new ATOM 0 HG2 LYS A 18 -2.544 3.134 -1.988 1.00 52.23 H new ATOM 0 HG3 LYS A 18 -2.990 4.633 -1.198 1.00 52.23 H new ATOM 0 HD2 LYS A 18 -1.934 5.969 -2.898 1.00 62.51 H new ATOM 0 HD3 LYS A 18 -1.080 4.590 -3.561 1.00 62.51 H new ATOM 0 HE2 LYS A 18 -3.465 3.611 -4.032 1.00 32.44 H new ATOM 0 HE3 LYS A 18 -4.032 5.249 -3.773 1.00 32.44 H new ATOM 0 HZ1 LYS A 18 -3.503 5.653 -5.874 1.00 3.45 H new ATOM 0 HZ2 LYS A 18 -1.862 5.476 -5.477 1.00 3.45 H new ATOM 0 HZ3 LYS A 18 -2.745 4.144 -6.049 1.00 3.45 H new ATOM 265 N CYS A 19 -2.494 1.356 0.698 1.00 74.14 N ATOM 266 CA CYS A 19 -3.065 0.020 0.483 1.00 5.02 C ATOM 267 C CYS A 19 -4.415 0.125 -0.228 1.00 32.12 C ATOM 268 O CYS A 19 -5.394 0.602 0.345 1.00 12.12 O ATOM 269 CB CYS A 19 -3.250 -0.714 1.817 1.00 53.10 C ATOM 270 SG CYS A 19 -1.720 -0.915 2.788 1.00 35.14 S ATOM 0 H CYS A 19 -2.947 1.886 1.443 1.00 74.14 H new ATOM 0 HA CYS A 19 -2.371 -0.544 -0.140 1.00 5.02 H new ATOM 0 HB2 CYS A 19 -3.978 -0.170 2.419 1.00 53.10 H new ATOM 0 HB3 CYS A 19 -3.672 -1.699 1.620 1.00 53.10 H new ATOM 275 N ILE A 20 -4.460 -0.316 -1.479 1.00 53.53 N ATOM 276 CA ILE A 20 -5.676 -0.228 -2.294 1.00 52.50 C ATOM 277 C ILE A 20 -5.984 -1.561 -2.978 1.00 61.33 C ATOM 278 O ILE A 20 -5.129 -2.437 -3.073 1.00 23.30 O ATOM 279 CB ILE A 20 -5.567 0.864 -3.392 1.00 65.43 C ATOM 280 CG1 ILE A 20 -4.414 0.540 -4.364 1.00 0.03 C ATOM 281 CG2 ILE A 20 -5.376 2.245 -2.764 1.00 21.25 C ATOM 282 CD1 ILE A 20 -4.333 1.466 -5.560 1.00 50.51 C ATOM 0 H ILE A 20 -3.666 -0.741 -1.958 1.00 53.53 H new ATOM 0 HA ILE A 20 -6.479 0.034 -1.605 1.00 52.50 H new ATOM 0 HB ILE A 20 -6.498 0.876 -3.958 1.00 65.43 H new ATOM 0 HG12 ILE A 20 -3.471 0.585 -3.819 1.00 0.03 H new ATOM 0 HG13 ILE A 20 -4.529 -0.484 -4.719 1.00 0.03 H new ATOM 0 HG21 ILE A 20 -5.302 2.995 -3.551 1.00 21.25 H new ATOM 0 HG22 ILE A 20 -6.227 2.474 -2.123 1.00 21.25 H new ATOM 0 HG23 ILE A 20 -4.462 2.251 -2.170 1.00 21.25 H new ATOM 0 HD11 ILE A 20 -3.496 1.170 -6.193 1.00 50.51 H new ATOM 0 HD12 ILE A 20 -5.260 1.405 -6.131 1.00 50.51 H new ATOM 0 HD13 ILE A 20 -4.185 2.490 -5.218 1.00 50.51 H new ATOM 294 N ASN A 21 -7.216 -1.716 -3.438 1.00 12.02 N ATOM 295 CA ASN A 21 -7.587 -2.872 -4.254 1.00 43.12 C ATOM 296 C ASN A 21 -8.205 -2.414 -5.579 1.00 24.10 C ATOM 297 O ASN A 21 -8.728 -1.306 -5.681 1.00 64.03 O ATOM 298 CB ASN A 21 -8.540 -3.798 -3.488 1.00 3.23 C ATOM 299 CG ASN A 21 -9.809 -3.112 -3.010 1.00 3.24 C ATOM 300 OD1 ASN A 21 -10.338 -2.217 -3.656 1.00 34.42 O ATOM 301 ND2 ASN A 21 -10.306 -3.531 -1.865 1.00 52.10 N ATOM 0 H ASN A 21 -7.977 -1.060 -3.263 1.00 12.02 H new ATOM 0 HA ASN A 21 -6.684 -3.440 -4.479 1.00 43.12 H new ATOM 0 HB2 ASN A 21 -8.811 -4.636 -4.130 1.00 3.23 H new ATOM 0 HB3 ASN A 21 -8.015 -4.212 -2.627 1.00 3.23 H new ATOM 0 HD21 ASN A 21 -11.156 -3.107 -1.492 1.00 52.10 H new ATOM 0 HD22 ASN A 21 -9.841 -4.279 -1.351 1.00 52.10 H new ATOM 308 N HIS A 22 -8.150 -3.271 -6.590 1.00 73.01 N ATOM 309 CA HIS A 22 -8.704 -2.950 -7.908 1.00 41.42 C ATOM 310 C HIS A 22 -10.227 -2.712 -7.858 1.00 31.24 C ATOM 311 O HIS A 22 -10.828 -2.283 -8.843 1.00 42.54 O ATOM 312 CB HIS A 22 -8.353 -4.054 -8.914 1.00 74.54 C ATOM 313 CG HIS A 22 -6.955 -3.942 -9.458 1.00 72.44 C ATOM 314 ND1 HIS A 22 -5.828 -4.328 -8.760 1.00 44.50 N ATOM 315 CD2 HIS A 22 -6.507 -3.452 -10.639 1.00 13.20 C ATOM 316 CE1 HIS A 22 -4.754 -4.077 -9.486 1.00 14.31 C ATOM 317 NE2 HIS A 22 -5.138 -3.546 -10.630 1.00 43.01 N ATOM 0 H HIS A 22 -7.727 -4.197 -6.527 1.00 73.01 H new ATOM 0 HA HIS A 22 -8.250 -2.015 -8.237 1.00 41.42 H new ATOM 0 HB2 HIS A 22 -8.471 -5.025 -8.433 1.00 74.54 H new ATOM 0 HB3 HIS A 22 -9.061 -4.020 -9.742 1.00 74.54 H new ATOM 0 HD1 HIS A 22 -5.825 -4.743 -7.828 1.00 44.50 H new ATOM 0 HD2 HIS A 22 -7.116 -3.060 -11.440 1.00 13.20 H new ATOM 0 HE1 HIS A 22 -3.733 -4.273 -9.192 1.00 14.31 H new ATOM 326 N TYR A 23 -10.845 -2.995 -6.712 1.00 32.02 N ATOM 327 CA TYR A 23 -12.277 -2.744 -6.516 1.00 61.40 C ATOM 328 C TYR A 23 -12.565 -1.260 -6.211 1.00 34.21 C ATOM 329 O TYR A 23 -13.694 -0.794 -6.383 1.00 24.13 O ATOM 330 CB TYR A 23 -12.822 -3.644 -5.399 1.00 15.34 C ATOM 331 CG TYR A 23 -12.868 -5.109 -5.788 1.00 63.31 C ATOM 332 CD1 TYR A 23 -11.701 -5.796 -6.100 1.00 2.02 C ATOM 333 CD2 TYR A 23 -14.075 -5.801 -5.858 1.00 35.21 C ATOM 334 CE1 TYR A 23 -11.731 -7.123 -6.471 1.00 60.32 C ATOM 335 CE2 TYR A 23 -14.111 -7.133 -6.225 1.00 3.11 C ATOM 336 CZ TYR A 23 -12.939 -7.789 -6.532 1.00 42.44 C ATOM 337 OH TYR A 23 -12.975 -9.113 -6.908 1.00 64.31 O ATOM 0 H TYR A 23 -10.377 -3.400 -5.901 1.00 32.02 H new ATOM 0 HA TYR A 23 -12.788 -2.985 -7.448 1.00 61.40 H new ATOM 0 HB2 TYR A 23 -12.200 -3.529 -4.511 1.00 15.34 H new ATOM 0 HB3 TYR A 23 -13.825 -3.313 -5.130 1.00 15.34 H new ATOM 0 HD1 TYR A 23 -10.753 -5.281 -6.051 1.00 2.02 H new ATOM 0 HD2 TYR A 23 -14.996 -5.289 -5.622 1.00 35.21 H new ATOM 0 HE1 TYR A 23 -10.814 -7.640 -6.713 1.00 60.32 H new ATOM 0 HE2 TYR A 23 -15.054 -7.657 -6.271 1.00 3.11 H new ATOM 0 HH TYR A 23 -13.902 -9.431 -6.898 1.00 64.31 H new ATOM 347 N GLY A 24 -11.545 -0.521 -5.764 1.00 54.52 N ATOM 348 CA GLY A 24 -11.699 0.918 -5.526 1.00 32.20 C ATOM 349 C GLY A 24 -11.559 1.330 -4.062 1.00 1.12 C ATOM 350 O GLY A 24 -11.754 2.498 -3.717 1.00 72.00 O ATOM 0 H GLY A 24 -10.615 -0.889 -5.562 1.00 54.52 H new ATOM 0 HA2 GLY A 24 -10.955 1.454 -6.115 1.00 32.20 H new ATOM 0 HA3 GLY A 24 -12.678 1.232 -5.888 1.00 32.20 H new ATOM 354 N GLY A 25 -11.231 0.378 -3.193 1.00 24.31 N ATOM 355 CA GLY A 25 -11.017 0.690 -1.782 1.00 33.32 C ATOM 356 C GLY A 25 -9.653 1.334 -1.518 1.00 2.55 C ATOM 357 O GLY A 25 -8.624 0.835 -1.981 1.00 10.21 O ATOM 0 H GLY A 25 -11.109 -0.605 -3.436 1.00 24.31 H new ATOM 0 HA2 GLY A 25 -11.804 1.362 -1.440 1.00 33.32 H new ATOM 0 HA3 GLY A 25 -11.102 -0.225 -1.195 1.00 33.32 H new ATOM 361 N TYR A 26 -9.645 2.437 -0.768 1.00 23.54 N ATOM 362 CA TYR A 26 -8.410 3.187 -0.484 1.00 71.25 C ATOM 363 C TYR A 26 -8.086 3.229 1.018 1.00 13.41 C ATOM 364 O TYR A 26 -8.922 3.609 1.837 1.00 33.15 O ATOM 365 CB TYR A 26 -8.534 4.617 -1.037 1.00 41.41 C ATOM 366 CG TYR A 26 -7.425 5.558 -0.591 1.00 14.13 C ATOM 367 CD1 TYR A 26 -6.174 5.525 -1.197 1.00 52.43 C ATOM 368 CD2 TYR A 26 -7.630 6.471 0.442 1.00 22.13 C ATOM 369 CE1 TYR A 26 -5.164 6.376 -0.792 1.00 31.32 C ATOM 370 CE2 TYR A 26 -6.624 7.325 0.851 1.00 5.12 C ATOM 371 CZ TYR A 26 -5.393 7.272 0.234 1.00 31.24 C ATOM 372 OH TYR A 26 -4.387 8.124 0.637 1.00 73.24 O ATOM 0 H TYR A 26 -10.482 2.836 -0.342 1.00 23.54 H new ATOM 0 HA TYR A 26 -7.588 2.668 -0.977 1.00 71.25 H new ATOM 0 HB2 TYR A 26 -8.542 4.574 -2.126 1.00 41.41 H new ATOM 0 HB3 TYR A 26 -9.493 5.032 -0.728 1.00 41.41 H new ATOM 0 HD1 TYR A 26 -5.989 4.823 -1.997 1.00 52.43 H new ATOM 0 HD2 TYR A 26 -8.592 6.512 0.931 1.00 22.13 H new ATOM 0 HE1 TYR A 26 -4.199 6.341 -1.276 1.00 31.32 H new ATOM 0 HE2 TYR A 26 -6.801 8.030 1.650 1.00 5.12 H new ATOM 0 HH TYR A 26 -4.065 7.855 1.523 1.00 73.24 H new ATOM 382 N LEU A 27 -6.857 2.843 1.367 1.00 24.34 N ATOM 383 CA LEU A 27 -6.374 2.900 2.755 1.00 75.52 C ATOM 384 C LEU A 27 -4.923 3.407 2.831 1.00 35.13 C ATOM 385 O LEU A 27 -4.129 3.184 1.920 1.00 30.24 O ATOM 386 CB LEU A 27 -6.448 1.507 3.410 1.00 31.35 C ATOM 387 CG LEU A 27 -7.861 0.970 3.685 1.00 11.43 C ATOM 388 CD1 LEU A 27 -7.801 -0.472 4.183 1.00 43.12 C ATOM 389 CD2 LEU A 27 -8.585 1.861 4.696 1.00 41.02 C ATOM 0 H LEU A 27 -6.170 2.484 0.704 1.00 24.34 H new ATOM 0 HA LEU A 27 -7.019 3.598 3.289 1.00 75.52 H new ATOM 0 HB2 LEU A 27 -5.929 0.796 2.767 1.00 31.35 H new ATOM 0 HB3 LEU A 27 -5.903 1.541 4.353 1.00 31.35 H new ATOM 0 HG LEU A 27 -8.422 0.984 2.751 1.00 11.43 H new ATOM 0 HD11 LEU A 27 -8.812 -0.834 4.372 1.00 43.12 H new ATOM 0 HD12 LEU A 27 -7.327 -1.098 3.428 1.00 43.12 H new ATOM 0 HD13 LEU A 27 -7.222 -0.515 5.105 1.00 43.12 H new ATOM 0 HD21 LEU A 27 -9.584 1.466 4.879 1.00 41.02 H new ATOM 0 HD22 LEU A 27 -8.025 1.880 5.631 1.00 41.02 H new ATOM 0 HD23 LEU A 27 -8.662 2.873 4.299 1.00 41.02 H new ATOM 401 N CYS A 28 -4.589 4.098 3.919 1.00 53.30 N ATOM 402 CA CYS A 28 -3.187 4.426 4.235 1.00 72.20 C ATOM 403 C CYS A 28 -2.799 3.813 5.586 1.00 44.21 C ATOM 404 O CYS A 28 -3.361 4.168 6.622 1.00 1.13 O ATOM 405 CB CYS A 28 -2.942 5.944 4.249 1.00 72.42 C ATOM 406 SG CYS A 28 -2.941 6.711 2.593 1.00 41.14 S ATOM 0 H CYS A 28 -5.264 4.444 4.600 1.00 53.30 H new ATOM 0 HA CYS A 28 -2.561 4.002 3.450 1.00 72.20 H new ATOM 0 HB2 CYS A 28 -3.710 6.420 4.858 1.00 72.42 H new ATOM 0 HB3 CYS A 28 -1.985 6.143 4.731 1.00 72.42 H new ATOM 411 N LEU A 29 -1.848 2.881 5.567 1.00 41.32 N ATOM 412 CA LEU A 29 -1.458 2.129 6.772 1.00 33.01 C ATOM 413 C LEU A 29 -0.047 2.516 7.258 1.00 43.04 C ATOM 414 O LEU A 29 0.764 3.030 6.483 1.00 14.03 O ATOM 415 CB LEU A 29 -1.516 0.618 6.479 1.00 41.34 C ATOM 416 CG LEU A 29 -2.887 0.089 6.023 1.00 21.21 C ATOM 417 CD1 LEU A 29 -2.850 -1.428 5.860 1.00 54.14 C ATOM 418 CD2 LEU A 29 -3.984 0.504 7.000 1.00 34.45 C ATOM 0 H LEU A 29 -1.327 2.623 4.729 1.00 41.32 H new ATOM 0 HA LEU A 29 -2.160 2.381 7.567 1.00 33.01 H new ATOM 0 HB2 LEU A 29 -0.781 0.385 5.709 1.00 41.34 H new ATOM 0 HB3 LEU A 29 -1.217 0.079 7.378 1.00 41.34 H new ATOM 0 HG LEU A 29 -3.117 0.531 5.054 1.00 21.21 H new ATOM 0 HD11 LEU A 29 -3.829 -1.783 5.537 1.00 54.14 H new ATOM 0 HD12 LEU A 29 -2.102 -1.696 5.113 1.00 54.14 H new ATOM 0 HD13 LEU A 29 -2.593 -1.890 6.813 1.00 54.14 H new ATOM 0 HD21 LEU A 29 -4.943 0.118 6.655 1.00 34.45 H new ATOM 0 HD22 LEU A 29 -3.764 0.099 7.988 1.00 34.45 H new ATOM 0 HD23 LEU A 29 -4.029 1.592 7.055 1.00 34.45 H new ATOM 430 N PRO A 30 0.266 2.272 8.552 1.00 33.11 N ATOM 431 CA PRO A 30 1.588 2.584 9.127 1.00 62.32 C ATOM 432 C PRO A 30 2.753 1.928 8.356 1.00 21.41 C ATOM 433 O PRO A 30 2.681 0.763 7.959 1.00 12.24 O ATOM 434 CB PRO A 30 1.508 2.039 10.568 1.00 12.43 C ATOM 435 CG PRO A 30 0.320 1.134 10.581 1.00 12.12 C ATOM 436 CD PRO A 30 -0.636 1.691 9.563 1.00 74.23 C ATOM 0 HA PRO A 30 1.797 3.653 9.079 1.00 62.32 H new ATOM 0 HB2 PRO A 30 2.417 1.499 10.836 1.00 12.43 H new ATOM 0 HB3 PRO A 30 1.394 2.848 11.289 1.00 12.43 H new ATOM 0 HG2 PRO A 30 0.605 0.112 10.331 1.00 12.12 H new ATOM 0 HG3 PRO A 30 -0.137 1.104 11.570 1.00 12.12 H new ATOM 0 HD2 PRO A 30 -1.273 0.915 9.139 1.00 74.23 H new ATOM 0 HD3 PRO A 30 -1.296 2.443 9.996 1.00 74.23 H new ATOM 444 N ARG A 31 3.836 2.683 8.187 1.00 12.25 N ATOM 445 CA ARG A 31 4.984 2.258 7.372 1.00 25.21 C ATOM 446 C ARG A 31 5.958 1.361 8.173 1.00 21.34 C ATOM 447 O ARG A 31 7.073 1.090 7.733 1.00 21.35 O ATOM 448 CB ARG A 31 5.702 3.511 6.845 1.00 41.54 C ATOM 449 CG ARG A 31 6.758 3.247 5.777 1.00 60.11 C ATOM 450 CD ARG A 31 7.427 4.544 5.332 1.00 11.22 C ATOM 451 NE ARG A 31 8.400 4.330 4.264 1.00 44.33 N ATOM 452 CZ ARG A 31 9.589 4.867 4.233 1.00 61.21 C ATOM 453 NH1 ARG A 31 9.987 5.642 5.192 1.00 24.01 N ATOM 454 NH2 ARG A 31 10.374 4.636 3.231 1.00 13.43 N ATOM 0 H ARG A 31 3.948 3.605 8.608 1.00 12.25 H new ATOM 0 HA ARG A 31 4.622 1.658 6.537 1.00 25.21 H new ATOM 0 HB2 ARG A 31 4.957 4.194 6.437 1.00 41.54 H new ATOM 0 HB3 ARG A 31 6.175 4.020 7.684 1.00 41.54 H new ATOM 0 HG2 ARG A 31 7.510 2.562 6.167 1.00 60.11 H new ATOM 0 HG3 ARG A 31 6.297 2.759 4.918 1.00 60.11 H new ATOM 0 HD2 ARG A 31 6.665 5.244 4.991 1.00 11.22 H new ATOM 0 HD3 ARG A 31 7.924 5.005 6.186 1.00 11.22 H new ATOM 0 HE ARG A 31 8.132 3.720 3.491 1.00 44.33 H new ATOM 0 HH11 ARG A 31 9.369 5.837 5.980 1.00 24.01 H new ATOM 0 HH12 ARG A 31 10.918 6.057 5.159 1.00 24.01 H new ATOM 0 HH21 ARG A 31 10.063 4.035 2.467 1.00 13.43 H new ATOM 0 HH22 ARG A 31 11.304 5.055 3.204 1.00 13.43 H new ATOM 468 N SER A 32 5.517 0.902 9.349 1.00 52.11 N ATOM 469 CA SER A 32 6.336 0.047 10.232 1.00 34.03 C ATOM 470 C SER A 32 6.880 -1.201 9.515 1.00 50.20 C ATOM 471 O SER A 32 7.869 -1.793 9.944 1.00 45.23 O ATOM 472 CB SER A 32 5.510 -0.387 11.453 1.00 4.21 C ATOM 473 OG SER A 32 4.979 0.736 12.140 1.00 0.44 O ATOM 0 H SER A 32 4.589 1.108 9.719 1.00 52.11 H new ATOM 0 HA SER A 32 7.193 0.644 10.544 1.00 34.03 H new ATOM 0 HB2 SER A 32 4.697 -1.038 11.132 1.00 4.21 H new ATOM 0 HB3 SER A 32 6.136 -0.968 12.130 1.00 4.21 H new ATOM 0 HG SER A 32 4.457 0.431 12.911 1.00 0.44 H new ATOM 479 N ALA A 33 6.227 -1.606 8.430 1.00 1.40 N ATOM 480 CA ALA A 33 6.670 -2.766 7.650 1.00 14.10 C ATOM 481 C ALA A 33 7.713 -2.372 6.588 1.00 23.33 C ATOM 482 O ALA A 33 7.571 -1.355 5.904 1.00 44.10 O ATOM 483 CB ALA A 33 5.474 -3.443 6.991 1.00 31.23 C ATOM 0 H ALA A 33 5.389 -1.151 8.068 1.00 1.40 H new ATOM 0 HA ALA A 33 7.146 -3.467 8.336 1.00 14.10 H new ATOM 0 HB1 ALA A 33 5.815 -4.303 6.414 1.00 31.23 H new ATOM 0 HB2 ALA A 33 4.775 -3.775 7.759 1.00 31.23 H new ATOM 0 HB3 ALA A 33 4.976 -2.736 6.328 1.00 31.23 H new ATOM 489 N ALA A 34 8.752 -3.192 6.440 1.00 64.43 N ATOM 490 CA ALA A 34 9.841 -2.901 5.499 1.00 33.03 C ATOM 491 C ALA A 34 9.527 -3.405 4.080 1.00 4.02 C ATOM 492 O ALA A 34 8.783 -4.372 3.899 1.00 44.40 O ATOM 493 CB ALA A 34 11.144 -3.516 6.003 1.00 11.11 C ATOM 0 H ALA A 34 8.866 -4.063 6.958 1.00 64.43 H new ATOM 0 HA ALA A 34 9.948 -1.818 5.442 1.00 33.03 H new ATOM 0 HB1 ALA A 34 11.947 -3.295 5.299 1.00 11.11 H new ATOM 0 HB2 ALA A 34 11.391 -3.096 6.978 1.00 11.11 H new ATOM 0 HB3 ALA A 34 11.026 -4.596 6.092 1.00 11.11 H new ATOM 499 N VAL A 35 10.117 -2.753 3.077 1.00 11.31 N ATOM 500 CA VAL A 35 9.885 -3.094 1.662 1.00 21.23 C ATOM 501 C VAL A 35 10.680 -4.343 1.218 1.00 32.44 C ATOM 502 O VAL A 35 11.299 -4.358 0.152 1.00 65.32 O ATOM 503 CB VAL A 35 10.249 -1.892 0.748 1.00 62.05 C ATOM 504 CG1 VAL A 35 9.309 -0.714 0.999 1.00 53.14 C ATOM 505 CG2 VAL A 35 11.705 -1.473 0.962 1.00 23.04 C ATOM 0 H VAL A 35 10.766 -1.978 3.215 1.00 11.31 H new ATOM 0 HA VAL A 35 8.824 -3.325 1.563 1.00 21.23 H new ATOM 0 HB VAL A 35 10.131 -2.207 -0.289 1.00 62.05 H new ATOM 0 HG11 VAL A 35 9.583 0.116 0.348 1.00 53.14 H new ATOM 0 HG12 VAL A 35 8.283 -1.016 0.789 1.00 53.14 H new ATOM 0 HG13 VAL A 35 9.389 -0.400 2.040 1.00 53.14 H new ATOM 0 HG21 VAL A 35 11.940 -0.630 0.313 1.00 23.04 H new ATOM 0 HG22 VAL A 35 11.851 -1.182 2.002 1.00 23.04 H new ATOM 0 HG23 VAL A 35 12.363 -2.309 0.724 1.00 23.04 H new ATOM 515 N ILE A 36 10.632 -5.398 2.025 1.00 25.44 N ATOM 516 CA ILE A 36 11.364 -6.636 1.733 1.00 75.52 C ATOM 517 C ILE A 36 10.442 -7.740 1.177 1.00 64.05 C ATOM 518 O ILE A 36 9.240 -7.740 1.423 1.00 21.43 O ATOM 519 CB ILE A 36 12.135 -7.142 2.989 1.00 40.35 C ATOM 520 CG1 ILE A 36 11.281 -7.035 4.276 1.00 53.43 C ATOM 521 CG2 ILE A 36 13.441 -6.366 3.158 1.00 42.24 C ATOM 522 CD1 ILE A 36 10.121 -8.010 4.362 1.00 4.32 C ATOM 0 H ILE A 36 10.093 -5.425 2.891 1.00 25.44 H new ATOM 0 HA ILE A 36 12.090 -6.398 0.956 1.00 75.52 H new ATOM 0 HB ILE A 36 12.360 -8.197 2.830 1.00 40.35 H new ATOM 0 HG12 ILE A 36 11.930 -7.190 5.138 1.00 53.43 H new ATOM 0 HG13 ILE A 36 10.889 -6.021 4.350 1.00 53.43 H new ATOM 0 HG21 ILE A 36 13.969 -6.730 4.039 1.00 42.24 H new ATOM 0 HG22 ILE A 36 14.066 -6.508 2.276 1.00 42.24 H new ATOM 0 HG23 ILE A 36 13.221 -5.305 3.279 1.00 42.24 H new ATOM 0 HD11 ILE A 36 9.585 -7.856 5.299 1.00 4.32 H new ATOM 0 HD12 ILE A 36 9.443 -7.844 3.525 1.00 4.32 H new ATOM 0 HD13 ILE A 36 10.500 -9.031 4.325 1.00 4.32 H new ATOM 534 N ASN A 37 11.015 -8.682 0.429 1.00 2.13 N ATOM 535 CA ASN A 37 10.229 -9.741 -0.233 1.00 21.04 C ATOM 536 C ASN A 37 9.837 -10.881 0.732 1.00 73.54 C ATOM 537 O ASN A 37 10.107 -12.053 0.466 1.00 62.11 O ATOM 538 CB ASN A 37 11.017 -10.302 -1.426 1.00 11.21 C ATOM 539 CG ASN A 37 11.238 -9.264 -2.509 1.00 3.12 C ATOM 540 OD1 ASN A 37 10.431 -8.363 -2.697 1.00 74.23 O ATOM 541 ND2 ASN A 37 12.341 -9.369 -3.220 1.00 22.02 N ATOM 0 H ASN A 37 12.020 -8.740 0.262 1.00 2.13 H new ATOM 0 HA ASN A 37 9.300 -9.289 -0.581 1.00 21.04 H new ATOM 0 HB2 ASN A 37 11.981 -10.673 -1.079 1.00 11.21 H new ATOM 0 HB3 ASN A 37 10.480 -11.153 -1.845 1.00 11.21 H new ATOM 0 HD21 ASN A 37 12.543 -8.688 -3.952 1.00 22.02 H new ATOM 0 HD22 ASN A 37 12.994 -10.132 -3.039 1.00 22.02 H new ATOM 548 N ASP A 38 9.169 -10.518 1.830 1.00 4.52 N ATOM 549 CA ASP A 38 8.714 -11.473 2.856 1.00 32.02 C ATOM 550 C ASP A 38 9.855 -12.341 3.425 1.00 1.21 C ATOM 551 O ASP A 38 10.195 -13.389 2.879 1.00 14.42 O ATOM 552 CB ASP A 38 7.575 -12.362 2.326 1.00 53.14 C ATOM 553 CG ASP A 38 7.125 -13.396 3.351 1.00 40.20 C ATOM 554 OD1 ASP A 38 6.623 -12.998 4.426 1.00 55.40 O ATOM 555 OD2 ASP A 38 7.276 -14.611 3.095 1.00 2.24 O ATOM 0 H ASP A 38 8.925 -9.550 2.038 1.00 4.52 H new ATOM 0 HA ASP A 38 8.335 -10.869 3.680 1.00 32.02 H new ATOM 0 HB2 ASP A 38 6.727 -11.736 2.048 1.00 53.14 H new ATOM 0 HB3 ASP A 38 7.905 -12.871 1.420 1.00 53.14 H new ATOM 560 N LEU A 39 10.449 -11.878 4.521 1.00 64.44 N ATOM 561 CA LEU A 39 11.419 -12.678 5.288 1.00 42.10 C ATOM 562 C LEU A 39 11.337 -12.362 6.789 1.00 11.31 C ATOM 563 O LEU A 39 10.586 -11.480 7.207 1.00 4.40 O ATOM 564 CB LEU A 39 12.871 -12.515 4.763 1.00 74.10 C ATOM 565 CG LEU A 39 13.372 -11.092 4.407 1.00 3.01 C ATOM 566 CD1 LEU A 39 12.734 -10.582 3.117 1.00 54.44 C ATOM 567 CD2 LEU A 39 13.132 -10.106 5.548 1.00 14.12 C ATOM 0 H LEU A 39 10.279 -10.949 4.905 1.00 64.44 H new ATOM 0 HA LEU A 39 11.146 -13.723 5.143 1.00 42.10 H new ATOM 0 HB2 LEU A 39 13.544 -12.925 5.516 1.00 74.10 H new ATOM 0 HB3 LEU A 39 12.973 -13.135 3.873 1.00 74.10 H new ATOM 0 HG LEU A 39 14.448 -11.166 4.249 1.00 3.01 H new ATOM 0 HD11 LEU A 39 13.107 -9.582 2.897 1.00 54.44 H new ATOM 0 HD12 LEU A 39 12.987 -11.253 2.296 1.00 54.44 H new ATOM 0 HD13 LEU A 39 11.651 -10.547 3.236 1.00 54.44 H new ATOM 0 HD21 LEU A 39 13.497 -9.120 5.260 1.00 14.12 H new ATOM 0 HD22 LEU A 39 12.065 -10.050 5.762 1.00 14.12 H new ATOM 0 HD23 LEU A 39 13.663 -10.443 6.438 1.00 14.12 H new ATOM 579 N HIS A 40 12.105 -13.087 7.598 1.00 31.31 N ATOM 580 CA HIS A 40 12.077 -12.912 9.057 1.00 64.15 C ATOM 581 C HIS A 40 13.457 -12.530 9.600 1.00 64.21 C ATOM 582 O HIS A 40 14.480 -12.803 8.972 1.00 3.11 O ATOM 583 CB HIS A 40 11.598 -14.204 9.730 1.00 60.10 C ATOM 584 CG HIS A 40 10.272 -14.683 9.223 1.00 31.35 C ATOM 585 ND1 HIS A 40 9.083 -14.443 9.878 1.00 60.22 N ATOM 586 CD2 HIS A 40 9.946 -15.386 8.108 1.00 4.41 C ATOM 587 CE1 HIS A 40 8.088 -14.969 9.190 1.00 45.41 C ATOM 588 NE2 HIS A 40 8.583 -15.545 8.116 1.00 4.05 N ATOM 0 H HIS A 40 12.756 -13.802 7.273 1.00 31.31 H new ATOM 0 HA HIS A 40 11.385 -12.101 9.284 1.00 64.15 H new ATOM 0 HB2 HIS A 40 12.342 -14.985 9.572 1.00 60.10 H new ATOM 0 HB3 HIS A 40 11.530 -14.041 10.806 1.00 60.10 H new ATOM 0 HD2 HIS A 40 10.630 -15.751 7.357 1.00 4.41 H new ATOM 0 HE1 HIS A 40 7.044 -14.933 9.462 1.00 45.41 H new ATOM 0 HE2 HIS A 40 8.040 -16.032 7.403 1.00 4.05 H new ATOM 597 N GLY A 41 13.480 -11.904 10.776 1.00 10.32 N ATOM 598 CA GLY A 41 14.746 -11.548 11.409 1.00 24.21 C ATOM 599 C GLY A 41 15.593 -12.772 11.736 1.00 51.44 C ATOM 600 O GLY A 41 16.803 -12.793 11.498 1.00 11.23 O ATOM 0 H GLY A 41 12.648 -11.637 11.302 1.00 10.32 H new ATOM 0 HA2 GLY A 41 15.307 -10.887 10.748 1.00 24.21 H new ATOM 0 HA3 GLY A 41 14.548 -10.991 12.325 1.00 24.21 H new ATOM 604 N GLU A 42 14.942 -13.798 12.273 1.00 5.20 N ATOM 605 CA GLU A 42 15.595 -15.072 12.571 1.00 1.34 C ATOM 606 C GLU A 42 15.466 -16.049 11.386 1.00 3.30 C ATOM 607 O GLU A 42 14.388 -16.597 11.132 1.00 72.31 O ATOM 608 CB GLU A 42 14.975 -15.692 13.830 1.00 63.24 C ATOM 609 CG GLU A 42 15.559 -17.050 14.206 1.00 61.51 C ATOM 610 CD GLU A 42 14.861 -17.671 15.403 1.00 60.13 C ATOM 611 OE1 GLU A 42 13.738 -18.190 15.242 1.00 21.44 O ATOM 612 OE2 GLU A 42 15.421 -17.636 16.516 1.00 0.31 O ATOM 0 H GLU A 42 13.951 -13.773 12.514 1.00 5.20 H new ATOM 0 HA GLU A 42 16.655 -14.883 12.743 1.00 1.34 H new ATOM 0 HB2 GLU A 42 15.112 -15.005 14.666 1.00 63.24 H new ATOM 0 HB3 GLU A 42 13.901 -15.799 13.678 1.00 63.24 H new ATOM 0 HG2 GLU A 42 15.481 -17.724 13.353 1.00 61.51 H new ATOM 0 HG3 GLU A 42 16.620 -16.937 14.427 1.00 61.51 H new ATOM 619 N GLY A 43 16.559 -16.253 10.657 1.00 64.22 N ATOM 620 CA GLY A 43 16.554 -17.192 9.540 1.00 62.25 C ATOM 621 C GLY A 43 17.309 -16.686 8.316 1.00 10.14 C ATOM 622 O GLY A 43 17.878 -15.592 8.334 1.00 4.02 O ATOM 0 H GLY A 43 17.451 -15.786 10.817 1.00 64.22 H new ATOM 0 HA2 GLY A 43 16.996 -18.134 9.866 1.00 62.25 H new ATOM 0 HA3 GLY A 43 15.523 -17.404 9.259 1.00 62.25 H new ATOM 626 N PRO A 44 17.346 -17.483 7.231 1.00 54.34 N ATOM 627 CA PRO A 44 18.010 -17.103 5.979 1.00 41.15 C ATOM 628 C PRO A 44 17.067 -16.394 4.984 1.00 2.24 C ATOM 629 O PRO A 44 15.848 -16.396 5.162 1.00 62.54 O ATOM 630 CB PRO A 44 18.432 -18.468 5.438 1.00 51.31 C ATOM 631 CG PRO A 44 17.320 -19.385 5.841 1.00 61.00 C ATOM 632 CD PRO A 44 16.754 -18.835 7.136 1.00 63.23 C ATOM 0 HA PRO A 44 18.820 -16.390 6.129 1.00 41.15 H new ATOM 0 HB2 PRO A 44 18.557 -18.446 4.355 1.00 51.31 H new ATOM 0 HB3 PRO A 44 19.384 -18.787 5.862 1.00 51.31 H new ATOM 0 HG2 PRO A 44 16.552 -19.426 5.069 1.00 61.00 H new ATOM 0 HG3 PRO A 44 17.687 -20.402 5.979 1.00 61.00 H new ATOM 0 HD2 PRO A 44 15.665 -18.795 7.112 1.00 63.23 H new ATOM 0 HD3 PRO A 44 17.031 -19.454 7.989 1.00 63.23 H new ATOM 640 N PRO A 45 17.616 -15.768 3.923 1.00 43.35 N ATOM 641 CA PRO A 45 16.794 -15.193 2.843 1.00 50.30 C ATOM 642 C PRO A 45 16.080 -16.286 2.021 1.00 14.43 C ATOM 643 O PRO A 45 16.728 -17.206 1.514 1.00 40.15 O ATOM 644 CB PRO A 45 17.817 -14.436 1.981 1.00 72.03 C ATOM 645 CG PRO A 45 19.124 -15.105 2.258 1.00 74.34 C ATOM 646 CD PRO A 45 19.062 -15.553 3.694 1.00 3.44 C ATOM 0 HA PRO A 45 15.995 -14.556 3.222 1.00 50.30 H new ATOM 0 HB2 PRO A 45 17.561 -14.492 0.923 1.00 72.03 H new ATOM 0 HB3 PRO A 45 17.851 -13.379 2.245 1.00 72.03 H new ATOM 0 HG2 PRO A 45 19.278 -15.953 1.591 1.00 74.34 H new ATOM 0 HG3 PRO A 45 19.956 -14.419 2.098 1.00 74.34 H new ATOM 0 HD2 PRO A 45 19.635 -16.466 3.855 1.00 3.44 H new ATOM 0 HD3 PRO A 45 19.468 -14.799 4.368 1.00 3.44 H new ATOM 654 N PRO A 46 14.735 -16.205 1.886 1.00 13.23 N ATOM 655 CA PRO A 46 13.939 -17.220 1.165 1.00 21.32 C ATOM 656 C PRO A 46 14.531 -17.591 -0.206 1.00 62.03 C ATOM 657 O PRO A 46 14.656 -16.733 -1.081 1.00 12.43 O ATOM 658 CB PRO A 46 12.576 -16.534 0.995 1.00 74.11 C ATOM 659 CG PRO A 46 12.478 -15.609 2.162 1.00 61.41 C ATOM 660 CD PRO A 46 13.883 -15.121 2.422 1.00 34.42 C ATOM 0 HA PRO A 46 13.901 -18.164 1.708 1.00 21.32 H new ATOM 0 HB2 PRO A 46 12.519 -15.991 0.052 1.00 74.11 H new ATOM 0 HB3 PRO A 46 11.763 -17.260 0.994 1.00 74.11 H new ATOM 0 HG2 PRO A 46 11.809 -14.776 1.945 1.00 61.41 H new ATOM 0 HG3 PRO A 46 12.075 -16.123 3.035 1.00 61.41 H new ATOM 0 HD2 PRO A 46 14.077 -14.173 1.920 1.00 34.42 H new ATOM 0 HD3 PRO A 46 14.061 -14.960 3.485 1.00 34.42 H new ATOM 668 N PRO A 47 14.915 -18.877 -0.402 1.00 41.12 N ATOM 669 CA PRO A 47 15.496 -19.361 -1.673 1.00 3.43 C ATOM 670 C PRO A 47 14.764 -18.825 -2.915 1.00 41.12 C ATOM 671 O PRO A 47 15.381 -18.277 -3.829 1.00 22.11 O ATOM 672 CB PRO A 47 15.338 -20.879 -1.553 1.00 52.41 C ATOM 673 CG PRO A 47 15.446 -21.146 -0.087 1.00 74.32 C ATOM 674 CD PRO A 47 14.823 -19.959 0.603 1.00 52.12 C ATOM 0 HA PRO A 47 16.524 -19.027 -1.811 1.00 3.43 H new ATOM 0 HB2 PRO A 47 14.378 -21.212 -1.948 1.00 52.41 H new ATOM 0 HB3 PRO A 47 16.112 -21.405 -2.111 1.00 52.41 H new ATOM 0 HG2 PRO A 47 14.929 -22.067 0.180 1.00 74.32 H new ATOM 0 HG3 PRO A 47 16.487 -21.267 0.211 1.00 74.32 H new ATOM 0 HD2 PRO A 47 13.789 -20.157 0.884 1.00 52.12 H new ATOM 0 HD3 PRO A 47 15.358 -19.702 1.517 1.00 52.12 H new ATOM 682 N VAL A 48 13.445 -18.998 -2.945 1.00 44.34 N ATOM 683 CA VAL A 48 12.610 -18.422 -4.000 1.00 74.15 C ATOM 684 C VAL A 48 11.412 -17.675 -3.385 1.00 60.34 C ATOM 685 O VAL A 48 10.429 -18.299 -2.976 1.00 52.25 O ATOM 686 CB VAL A 48 12.092 -19.505 -4.983 1.00 71.21 C ATOM 687 CG1 VAL A 48 11.247 -18.875 -6.090 1.00 12.51 C ATOM 688 CG2 VAL A 48 13.253 -20.307 -5.576 1.00 73.53 C ATOM 0 H VAL A 48 12.928 -19.535 -2.248 1.00 44.34 H new ATOM 0 HA VAL A 48 13.233 -17.724 -4.560 1.00 74.15 H new ATOM 0 HB VAL A 48 11.459 -20.193 -4.422 1.00 71.21 H new ATOM 0 HG11 VAL A 48 10.895 -19.654 -6.767 1.00 12.51 H new ATOM 0 HG12 VAL A 48 10.391 -18.364 -5.648 1.00 12.51 H new ATOM 0 HG13 VAL A 48 11.851 -18.158 -6.645 1.00 12.51 H new ATOM 0 HG21 VAL A 48 12.863 -21.059 -6.261 1.00 73.53 H new ATOM 0 HG22 VAL A 48 13.921 -19.636 -6.116 1.00 73.53 H new ATOM 0 HG23 VAL A 48 13.803 -20.798 -4.773 1.00 73.53 H new ATOM 698 N PRO A 49 11.492 -16.330 -3.292 1.00 42.40 N ATOM 699 CA PRO A 49 10.413 -15.502 -2.714 1.00 34.41 C ATOM 700 C PRO A 49 9.040 -15.741 -3.375 1.00 71.33 C ATOM 701 O PRO A 49 8.914 -15.678 -4.602 1.00 5.52 O ATOM 702 CB PRO A 49 10.890 -14.064 -2.975 1.00 63.42 C ATOM 703 CG PRO A 49 12.373 -14.171 -3.081 1.00 52.33 C ATOM 704 CD PRO A 49 12.644 -15.509 -3.720 1.00 14.21 C ATOM 0 HA PRO A 49 10.253 -15.736 -1.662 1.00 34.41 H new ATOM 0 HB2 PRO A 49 10.455 -13.663 -3.891 1.00 63.42 H new ATOM 0 HB3 PRO A 49 10.598 -13.397 -2.164 1.00 63.42 H new ATOM 0 HG2 PRO A 49 12.781 -13.360 -3.684 1.00 52.33 H new ATOM 0 HG3 PRO A 49 12.841 -14.105 -2.099 1.00 52.33 H new ATOM 0 HD2 PRO A 49 12.702 -15.432 -4.806 1.00 14.21 H new ATOM 0 HD3 PRO A 49 13.589 -15.933 -3.380 1.00 14.21 H new ATOM 712 N PRO A 50 7.989 -16.016 -2.569 1.00 31.45 N ATOM 713 CA PRO A 50 6.625 -16.250 -3.090 1.00 3.24 C ATOM 714 C PRO A 50 6.069 -15.055 -3.893 1.00 52.44 C ATOM 715 O PRO A 50 5.233 -15.226 -4.780 1.00 51.11 O ATOM 716 CB PRO A 50 5.787 -16.495 -1.819 1.00 32.52 C ATOM 717 CG PRO A 50 6.609 -15.957 -0.693 1.00 11.31 C ATOM 718 CD PRO A 50 8.043 -16.139 -1.100 1.00 3.52 C ATOM 0 HA PRO A 50 6.605 -17.081 -3.795 1.00 3.24 H new ATOM 0 HB2 PRO A 50 4.824 -15.988 -1.880 1.00 32.52 H new ATOM 0 HB3 PRO A 50 5.581 -17.557 -1.683 1.00 32.52 H new ATOM 0 HG2 PRO A 50 6.385 -14.905 -0.515 1.00 11.31 H new ATOM 0 HG3 PRO A 50 6.396 -16.490 0.234 1.00 11.31 H new ATOM 0 HD2 PRO A 50 8.688 -15.381 -0.655 1.00 3.52 H new ATOM 0 HD3 PRO A 50 8.430 -17.110 -0.790 1.00 3.52 H new ATOM 726 N ALA A 51 6.536 -13.850 -3.573 1.00 64.20 N ATOM 727 CA ALA A 51 6.124 -12.634 -4.290 1.00 25.20 C ATOM 728 C ALA A 51 7.219 -11.558 -4.239 1.00 61.01 C ATOM 729 O ALA A 51 8.033 -11.533 -3.315 1.00 73.25 O ATOM 730 CB ALA A 51 4.822 -12.090 -3.709 1.00 65.41 C ATOM 0 H ALA A 51 7.203 -13.684 -2.819 1.00 64.20 H new ATOM 0 HA ALA A 51 5.962 -12.901 -5.334 1.00 25.20 H new ATOM 0 HB1 ALA A 51 4.530 -11.190 -4.250 1.00 65.41 H new ATOM 0 HB2 ALA A 51 4.038 -12.842 -3.805 1.00 65.41 H new ATOM 0 HB3 ALA A 51 4.966 -11.849 -2.656 1.00 65.41 H new ATOM 736 N GLN A 52 7.228 -10.661 -5.229 1.00 44.25 N ATOM 737 CA GLN A 52 8.223 -9.578 -5.283 1.00 74.03 C ATOM 738 C GLN A 52 7.708 -8.310 -4.580 1.00 71.02 C ATOM 739 O GLN A 52 8.227 -7.210 -4.783 1.00 34.11 O ATOM 740 CB GLN A 52 8.602 -9.268 -6.738 1.00 15.52 C ATOM 741 CG GLN A 52 9.201 -10.456 -7.487 1.00 65.14 C ATOM 742 CD GLN A 52 10.362 -11.106 -6.741 1.00 41.34 C ATOM 743 OE1 GLN A 52 10.176 -12.047 -5.973 1.00 75.24 O ATOM 744 NE2 GLN A 52 11.564 -10.610 -6.951 1.00 1.31 N ATOM 0 H GLN A 52 6.562 -10.660 -6.002 1.00 44.25 H new ATOM 0 HA GLN A 52 9.114 -9.916 -4.753 1.00 74.03 H new ATOM 0 HB2 GLN A 52 7.714 -8.926 -7.270 1.00 15.52 H new ATOM 0 HB3 GLN A 52 9.317 -8.445 -6.750 1.00 15.52 H new ATOM 0 HG2 GLN A 52 8.423 -11.201 -7.658 1.00 65.14 H new ATOM 0 HG3 GLN A 52 9.546 -10.125 -8.467 1.00 65.14 H new ATOM 0 HE21 GLN A 52 11.688 -9.828 -7.594 1.00 1.31 H new ATOM 0 HE22 GLN A 52 12.371 -11.008 -6.470 1.00 1.31 H new ATOM 753 N HIS A 53 6.672 -8.480 -3.765 1.00 13.12 N ATOM 754 CA HIS A 53 6.151 -7.414 -2.910 1.00 60.14 C ATOM 755 C HIS A 53 5.914 -7.944 -1.482 1.00 2.45 C ATOM 756 O HIS A 53 5.401 -9.049 -1.303 1.00 44.02 O ATOM 757 CB HIS A 53 4.843 -6.842 -3.484 1.00 61.04 C ATOM 758 CG HIS A 53 5.028 -5.945 -4.677 1.00 74.53 C ATOM 759 ND1 HIS A 53 5.024 -6.396 -5.980 1.00 11.24 N ATOM 760 CD2 HIS A 53 5.199 -4.602 -4.754 1.00 2.02 C ATOM 761 CE1 HIS A 53 5.183 -5.375 -6.800 1.00 22.03 C ATOM 762 NE2 HIS A 53 5.289 -4.272 -6.084 1.00 35.44 N ATOM 0 H HIS A 53 6.167 -9.362 -3.677 1.00 13.12 H new ATOM 0 HA HIS A 53 6.890 -6.614 -2.874 1.00 60.14 H new ATOM 0 HB2 HIS A 53 4.191 -7.669 -3.764 1.00 61.04 H new ATOM 0 HB3 HIS A 53 4.330 -6.284 -2.701 1.00 61.04 H new ATOM 0 HD2 HIS A 53 5.254 -3.917 -3.921 1.00 2.02 H new ATOM 0 HE1 HIS A 53 5.220 -5.432 -7.878 1.00 22.03 H new ATOM 0 HE2 HIS A 53 5.417 -3.331 -6.456 1.00 35.44 H new ATOM 771 N PRO A 54 6.293 -7.166 -0.446 1.00 72.14 N ATOM 772 CA PRO A 54 6.106 -7.568 0.968 1.00 42.52 C ATOM 773 C PRO A 54 4.634 -7.839 1.330 1.00 41.24 C ATOM 774 O PRO A 54 4.340 -8.654 2.206 1.00 14.42 O ATOM 775 CB PRO A 54 6.627 -6.349 1.760 1.00 63.41 C ATOM 776 CG PRO A 54 6.651 -5.223 0.777 1.00 73.03 C ATOM 777 CD PRO A 54 6.940 -5.847 -0.558 1.00 13.33 C ATOM 0 HA PRO A 54 6.625 -8.501 1.186 1.00 42.52 H new ATOM 0 HB2 PRO A 54 5.976 -6.121 2.604 1.00 63.41 H new ATOM 0 HB3 PRO A 54 7.621 -6.539 2.166 1.00 63.41 H new ATOM 0 HG2 PRO A 54 5.697 -4.696 0.763 1.00 73.03 H new ATOM 0 HG3 PRO A 54 7.415 -4.492 1.040 1.00 73.03 H new ATOM 0 HD2 PRO A 54 6.525 -5.261 -1.378 1.00 13.33 H new ATOM 0 HD3 PRO A 54 8.011 -5.936 -0.740 1.00 13.33 H new ATOM 785 N ASN A 55 3.719 -7.144 0.645 1.00 62.21 N ATOM 786 CA ASN A 55 2.286 -7.174 0.975 1.00 11.14 C ATOM 787 C ASN A 55 2.031 -6.963 2.481 1.00 65.44 C ATOM 788 O ASN A 55 1.541 -7.848 3.184 1.00 51.24 O ATOM 789 CB ASN A 55 1.612 -8.449 0.445 1.00 31.10 C ATOM 790 CG ASN A 55 1.450 -8.399 -1.068 1.00 13.41 C ATOM 791 OD1 ASN A 55 2.284 -7.843 -1.773 1.00 73.41 O ATOM 792 ND2 ASN A 55 0.361 -8.943 -1.576 1.00 74.32 N ATOM 0 H ASN A 55 3.947 -6.547 -0.150 1.00 62.21 H new ATOM 0 HA ASN A 55 1.822 -6.331 0.464 1.00 11.14 H new ATOM 0 HB2 ASN A 55 2.207 -9.319 0.721 1.00 31.10 H new ATOM 0 HB3 ASN A 55 0.635 -8.569 0.914 1.00 31.10 H new ATOM 0 HD21 ASN A 55 0.195 -8.908 -2.582 1.00 74.32 H new ATOM 0 HD22 ASN A 55 -0.315 -9.399 -0.963 1.00 74.32 H new ATOM 799 N PRO A 56 2.410 -5.775 2.998 1.00 63.11 N ATOM 800 CA PRO A 56 2.185 -5.399 4.404 1.00 54.31 C ATOM 801 C PRO A 56 0.697 -5.171 4.715 1.00 4.22 C ATOM 802 O PRO A 56 0.288 -5.132 5.876 1.00 4.14 O ATOM 803 CB PRO A 56 2.983 -4.099 4.556 1.00 33.23 C ATOM 804 CG PRO A 56 3.021 -3.519 3.184 1.00 5.40 C ATOM 805 CD PRO A 56 3.084 -4.693 2.246 1.00 71.12 C ATOM 0 HA PRO A 56 2.497 -6.183 5.095 1.00 54.31 H new ATOM 0 HB2 PRO A 56 2.503 -3.419 5.261 1.00 33.23 H new ATOM 0 HB3 PRO A 56 3.987 -4.292 4.933 1.00 33.23 H new ATOM 0 HG2 PRO A 56 2.137 -2.911 2.991 1.00 5.40 H new ATOM 0 HG3 PRO A 56 3.888 -2.870 3.057 1.00 5.40 H new ATOM 0 HD2 PRO A 56 2.576 -4.482 1.305 1.00 71.12 H new ATOM 0 HD3 PRO A 56 4.113 -4.956 2.001 1.00 71.12 H new ATOM 813 N CYS A 57 -0.102 -5.008 3.664 1.00 44.52 N ATOM 814 CA CYS A 57 -1.535 -4.727 3.801 1.00 22.44 C ATOM 815 C CYS A 57 -2.328 -6.041 3.927 1.00 43.42 C ATOM 816 O CYS A 57 -1.964 -7.051 3.327 1.00 74.44 O ATOM 817 CB CYS A 57 -2.025 -3.940 2.574 1.00 74.32 C ATOM 818 SG CYS A 57 -0.887 -2.611 2.044 1.00 13.53 S ATOM 0 H CYS A 57 0.219 -5.066 2.698 1.00 44.52 H new ATOM 0 HA CYS A 57 -1.695 -4.134 4.701 1.00 22.44 H new ATOM 0 HB2 CYS A 57 -2.171 -4.632 1.745 1.00 74.32 H new ATOM 0 HB3 CYS A 57 -2.998 -3.503 2.799 1.00 74.32 H new ATOM 823 N PRO A 58 -3.410 -6.051 4.728 1.00 3.03 N ATOM 824 CA PRO A 58 -4.214 -7.267 4.960 1.00 22.50 C ATOM 825 C PRO A 58 -4.944 -7.758 3.694 1.00 13.24 C ATOM 826 O PRO A 58 -5.283 -6.958 2.815 1.00 32.41 O ATOM 827 CB PRO A 58 -5.223 -6.825 6.033 1.00 15.12 C ATOM 828 CG PRO A 58 -5.318 -5.347 5.875 1.00 3.31 C ATOM 829 CD PRO A 58 -3.941 -4.890 5.472 1.00 43.31 C ATOM 0 HA PRO A 58 -3.592 -8.111 5.259 1.00 22.50 H new ATOM 0 HB2 PRO A 58 -6.192 -7.302 5.886 1.00 15.12 H new ATOM 0 HB3 PRO A 58 -4.883 -7.096 7.032 1.00 15.12 H new ATOM 0 HG2 PRO A 58 -6.056 -5.081 5.118 1.00 3.31 H new ATOM 0 HG3 PRO A 58 -5.631 -4.873 6.805 1.00 3.31 H new ATOM 0 HD2 PRO A 58 -3.978 -3.995 4.851 1.00 43.31 H new ATOM 0 HD3 PRO A 58 -3.325 -4.650 6.339 1.00 43.31 H new ATOM 837 N PRO A 59 -5.195 -9.086 3.587 1.00 71.13 N ATOM 838 CA PRO A 59 -5.923 -9.671 2.446 1.00 63.20 C ATOM 839 C PRO A 59 -7.181 -8.870 2.066 1.00 30.15 C ATOM 840 O PRO A 59 -8.027 -8.569 2.914 1.00 31.33 O ATOM 841 CB PRO A 59 -6.294 -11.064 2.963 1.00 72.14 C ATOM 842 CG PRO A 59 -5.182 -11.415 3.893 1.00 5.04 C ATOM 843 CD PRO A 59 -4.781 -10.122 4.562 1.00 31.23 C ATOM 0 HA PRO A 59 -5.326 -9.679 1.534 1.00 63.20 H new ATOM 0 HB2 PRO A 59 -7.255 -11.056 3.476 1.00 72.14 H new ATOM 0 HB3 PRO A 59 -6.374 -11.783 2.148 1.00 72.14 H new ATOM 0 HG2 PRO A 59 -5.505 -12.152 4.628 1.00 5.04 H new ATOM 0 HG3 PRO A 59 -4.343 -11.852 3.352 1.00 5.04 H new ATOM 0 HD2 PRO A 59 -5.283 -9.994 5.521 1.00 31.23 H new ATOM 0 HD3 PRO A 59 -3.709 -10.086 4.756 1.00 31.23 H new ATOM 851 N GLY A 60 -7.296 -8.535 0.784 1.00 21.35 N ATOM 852 CA GLY A 60 -8.372 -7.663 0.320 1.00 21.14 C ATOM 853 C GLY A 60 -7.853 -6.315 -0.172 1.00 75.04 C ATOM 854 O GLY A 60 -8.513 -5.635 -0.958 1.00 45.44 O ATOM 0 H GLY A 60 -6.661 -8.852 0.051 1.00 21.35 H new ATOM 0 HA2 GLY A 60 -8.915 -8.157 -0.486 1.00 21.14 H new ATOM 0 HA3 GLY A 60 -9.082 -7.502 1.131 1.00 21.14 H new ATOM 858 N TYR A 61 -6.668 -5.926 0.307 1.00 52.23 N ATOM 859 CA TYR A 61 -5.997 -4.694 -0.136 1.00 50.41 C ATOM 860 C TYR A 61 -4.521 -4.961 -0.461 1.00 21.53 C ATOM 861 O TYR A 61 -3.781 -5.493 0.365 1.00 53.33 O ATOM 862 CB TYR A 61 -6.109 -3.603 0.940 1.00 73.04 C ATOM 863 CG TYR A 61 -7.514 -3.070 1.116 1.00 25.24 C ATOM 864 CD1 TYR A 61 -8.412 -3.682 1.983 1.00 74.15 C ATOM 865 CD2 TYR A 61 -7.942 -1.953 0.411 1.00 24.41 C ATOM 866 CE1 TYR A 61 -9.696 -3.197 2.137 1.00 15.04 C ATOM 867 CE2 TYR A 61 -9.220 -1.463 0.560 1.00 3.23 C ATOM 868 CZ TYR A 61 -10.093 -2.085 1.423 1.00 23.02 C ATOM 869 OH TYR A 61 -11.371 -1.593 1.567 1.00 44.34 O ATOM 0 H TYR A 61 -6.147 -6.451 1.009 1.00 52.23 H new ATOM 0 HA TYR A 61 -6.494 -4.348 -1.042 1.00 50.41 H new ATOM 0 HB2 TYR A 61 -5.760 -4.005 1.891 1.00 73.04 H new ATOM 0 HB3 TYR A 61 -5.446 -2.778 0.680 1.00 73.04 H new ATOM 0 HD1 TYR A 61 -8.101 -4.550 2.545 1.00 74.15 H new ATOM 0 HD2 TYR A 61 -7.260 -1.460 -0.266 1.00 24.41 H new ATOM 0 HE1 TYR A 61 -10.384 -3.685 2.811 1.00 15.04 H new ATOM 0 HE2 TYR A 61 -9.536 -0.594 0.002 1.00 3.23 H new ATOM 0 HH TYR A 61 -11.485 -0.806 0.994 1.00 44.34 H new ATOM 879 N GLU A 62 -4.102 -4.584 -1.663 1.00 1.32 N ATOM 880 CA GLU A 62 -2.726 -4.815 -2.118 1.00 54.33 C ATOM 881 C GLU A 62 -1.880 -3.529 -2.009 1.00 10.42 C ATOM 882 O GLU A 62 -2.422 -2.421 -1.938 1.00 60.14 O ATOM 883 CB GLU A 62 -2.739 -5.331 -3.570 1.00 11.43 C ATOM 884 CG GLU A 62 -3.219 -4.299 -4.588 1.00 25.33 C ATOM 885 CD GLU A 62 -3.359 -4.862 -5.994 1.00 34.44 C ATOM 886 OE1 GLU A 62 -2.334 -4.968 -6.699 1.00 4.43 O ATOM 887 OE2 GLU A 62 -4.496 -5.193 -6.402 1.00 31.55 O ATOM 0 H GLU A 62 -4.695 -4.114 -2.347 1.00 1.32 H new ATOM 0 HA GLU A 62 -2.270 -5.567 -1.474 1.00 54.33 H new ATOM 0 HB2 GLU A 62 -1.733 -5.653 -3.840 1.00 11.43 H new ATOM 0 HB3 GLU A 62 -3.381 -6.210 -3.627 1.00 11.43 H new ATOM 0 HG2 GLU A 62 -4.181 -3.901 -4.266 1.00 25.33 H new ATOM 0 HG3 GLU A 62 -2.519 -3.464 -4.606 1.00 25.33 H new ATOM 894 N PRO A 63 -0.537 -3.654 -1.983 1.00 3.23 N ATOM 895 CA PRO A 63 0.365 -2.495 -1.908 1.00 61.50 C ATOM 896 C PRO A 63 0.445 -1.722 -3.237 1.00 63.42 C ATOM 897 O PRO A 63 0.688 -2.308 -4.296 1.00 20.31 O ATOM 898 CB PRO A 63 1.737 -3.113 -1.559 1.00 15.43 C ATOM 899 CG PRO A 63 1.473 -4.558 -1.269 1.00 54.44 C ATOM 900 CD PRO A 63 0.217 -4.915 -2.012 1.00 41.12 C ATOM 0 HA PRO A 63 0.018 -1.766 -1.176 1.00 61.50 H new ATOM 0 HB2 PRO A 63 2.437 -3.002 -2.387 1.00 15.43 H new ATOM 0 HB3 PRO A 63 2.181 -2.616 -0.697 1.00 15.43 H new ATOM 0 HG2 PRO A 63 2.307 -5.179 -1.595 1.00 54.44 H new ATOM 0 HG3 PRO A 63 1.352 -4.724 -0.199 1.00 54.44 H new ATOM 0 HD2 PRO A 63 0.426 -5.240 -3.031 1.00 41.12 H new ATOM 0 HD3 PRO A 63 -0.327 -5.725 -1.525 1.00 41.12 H new ATOM 908 N ASP A 64 0.250 -0.408 -3.175 1.00 43.12 N ATOM 909 CA ASP A 64 0.312 0.438 -4.373 1.00 4.04 C ATOM 910 C ASP A 64 1.722 1.010 -4.578 1.00 53.44 C ATOM 911 O ASP A 64 2.339 1.521 -3.639 1.00 51.02 O ATOM 912 CB ASP A 64 -0.708 1.577 -4.264 1.00 13.25 C ATOM 913 CG ASP A 64 -0.706 2.491 -5.483 1.00 24.12 C ATOM 914 OD1 ASP A 64 -1.130 2.047 -6.563 1.00 11.33 O ATOM 915 OD2 ASP A 64 -0.307 3.666 -5.357 1.00 22.25 O ATOM 0 H ASP A 64 0.048 0.097 -2.312 1.00 43.12 H new ATOM 0 HA ASP A 64 0.070 -0.180 -5.237 1.00 4.04 H new ATOM 0 HB2 ASP A 64 -1.704 1.155 -4.134 1.00 13.25 H new ATOM 0 HB3 ASP A 64 -0.493 2.167 -3.373 1.00 13.25 H new ATOM 920 N ASP A 65 2.227 0.919 -5.806 1.00 22.54 N ATOM 921 CA ASP A 65 3.532 1.492 -6.148 1.00 50.42 C ATOM 922 C ASP A 65 3.389 2.998 -6.447 1.00 4.11 C ATOM 923 O ASP A 65 2.801 3.389 -7.460 1.00 65.50 O ATOM 924 CB ASP A 65 4.125 0.763 -7.362 1.00 5.44 C ATOM 925 CG ASP A 65 4.180 -0.747 -7.171 1.00 43.30 C ATOM 926 OD1 ASP A 65 5.000 -1.226 -6.358 1.00 1.35 O ATOM 927 OD2 ASP A 65 3.409 -1.466 -7.838 1.00 72.41 O ATOM 0 H ASP A 65 1.755 0.455 -6.582 1.00 22.54 H new ATOM 0 HA ASP A 65 4.205 1.367 -5.300 1.00 50.42 H new ATOM 0 HB2 ASP A 65 3.529 0.992 -8.245 1.00 5.44 H new ATOM 0 HB3 ASP A 65 5.131 1.138 -7.550 1.00 5.44 H new ATOM 932 N GLN A 66 3.929 3.841 -5.567 1.00 13.20 N ATOM 933 CA GLN A 66 3.727 5.293 -5.669 1.00 64.22 C ATOM 934 C GLN A 66 4.880 6.002 -6.404 1.00 31.11 C ATOM 935 O GLN A 66 6.054 5.732 -6.152 1.00 60.01 O ATOM 936 CB GLN A 66 3.538 5.908 -4.270 1.00 54.31 C ATOM 937 CG GLN A 66 4.730 5.728 -3.331 1.00 74.50 C ATOM 938 CD GLN A 66 4.529 6.388 -1.970 1.00 34.33 C ATOM 939 OE1 GLN A 66 5.041 5.918 -0.958 1.00 1.31 O ATOM 940 NE2 GLN A 66 3.796 7.485 -1.927 1.00 53.24 N ATOM 0 H GLN A 66 4.507 3.550 -4.779 1.00 13.20 H new ATOM 0 HA GLN A 66 2.824 5.445 -6.261 1.00 64.22 H new ATOM 0 HB2 GLN A 66 3.336 6.974 -4.380 1.00 54.31 H new ATOM 0 HB3 GLN A 66 2.657 5.463 -3.807 1.00 54.31 H new ATOM 0 HG2 GLN A 66 4.913 4.663 -3.187 1.00 74.50 H new ATOM 0 HG3 GLN A 66 5.621 6.144 -3.801 1.00 74.50 H new ATOM 0 HE21 GLN A 66 3.382 7.855 -2.782 1.00 53.24 H new ATOM 0 HE22 GLN A 66 3.644 7.962 -1.038 1.00 53.24 H new ATOM 949 N ASP A 67 4.510 6.910 -7.317 1.00 20.00 N ATOM 950 CA ASP A 67 5.465 7.754 -8.051 1.00 14.20 C ATOM 951 C ASP A 67 6.345 6.930 -9.015 1.00 45.44 C ATOM 952 O ASP A 67 7.227 6.183 -8.596 1.00 11.44 O ATOM 953 CB ASP A 67 6.338 8.557 -7.070 1.00 25.33 C ATOM 954 CG ASP A 67 7.064 9.712 -7.740 1.00 32.44 C ATOM 955 OD1 ASP A 67 8.069 9.468 -8.439 1.00 43.54 O ATOM 956 OD2 ASP A 67 6.629 10.874 -7.574 1.00 71.20 O ATOM 0 H ASP A 67 3.537 7.081 -7.569 1.00 20.00 H new ATOM 0 HA ASP A 67 4.886 8.449 -8.659 1.00 14.20 H new ATOM 0 HB2 ASP A 67 5.712 8.944 -6.266 1.00 25.33 H new ATOM 0 HB3 ASP A 67 7.069 7.891 -6.612 1.00 25.33 H new ATOM 961 N SER A 68 6.109 7.093 -10.317 1.00 25.40 N ATOM 962 CA SER A 68 6.851 6.339 -11.341 1.00 73.34 C ATOM 963 C SER A 68 8.137 7.073 -11.761 1.00 32.44 C ATOM 964 O SER A 68 8.834 6.654 -12.688 1.00 62.02 O ATOM 965 CB SER A 68 5.956 6.089 -12.570 1.00 21.33 C ATOM 966 OG SER A 68 6.581 5.218 -13.505 1.00 4.31 O ATOM 0 H SER A 68 5.413 7.737 -10.692 1.00 25.40 H new ATOM 0 HA SER A 68 7.140 5.382 -10.907 1.00 73.34 H new ATOM 0 HB2 SER A 68 5.008 5.658 -12.249 1.00 21.33 H new ATOM 0 HB3 SER A 68 5.727 7.039 -13.053 1.00 21.33 H new ATOM 0 HG SER A 68 7.549 5.368 -13.495 1.00 4.31 H new ATOM 972 N CYS A 69 8.458 8.170 -11.070 1.00 75.25 N ATOM 973 CA CYS A 69 9.667 8.955 -11.368 1.00 23.21 C ATOM 974 C CYS A 69 10.796 8.662 -10.373 1.00 74.13 C ATOM 975 O CYS A 69 11.873 9.261 -10.454 1.00 44.42 O ATOM 976 CB CYS A 69 9.358 10.457 -11.369 1.00 52.23 C ATOM 977 SG CYS A 69 8.211 10.977 -12.687 1.00 2.54 S ATOM 0 H CYS A 69 7.900 8.538 -10.300 1.00 75.25 H new ATOM 0 HA CYS A 69 10.002 8.657 -12.362 1.00 23.21 H new ATOM 0 HB2 CYS A 69 8.933 10.731 -10.403 1.00 52.23 H new ATOM 0 HB3 CYS A 69 10.292 11.010 -11.475 1.00 52.23 H new ATOM 982 N VAL A 70 10.550 7.759 -9.429 1.00 53.41 N ATOM 983 CA VAL A 70 11.590 7.329 -8.487 1.00 14.31 C ATOM 984 C VAL A 70 12.717 6.586 -9.219 1.00 64.13 C ATOM 985 O VAL A 70 12.467 5.853 -10.179 1.00 71.34 O ATOM 986 CB VAL A 70 11.014 6.422 -7.367 1.00 13.33 C ATOM 987 CG1 VAL A 70 9.993 7.189 -6.529 1.00 71.52 C ATOM 988 CG2 VAL A 70 10.393 5.153 -7.958 1.00 61.41 C ATOM 0 H VAL A 70 9.645 7.309 -9.292 1.00 53.41 H new ATOM 0 HA VAL A 70 11.992 8.231 -8.025 1.00 14.31 H new ATOM 0 HB VAL A 70 11.834 6.121 -6.715 1.00 13.33 H new ATOM 0 HG11 VAL A 70 9.600 6.537 -5.749 1.00 71.52 H new ATOM 0 HG12 VAL A 70 10.474 8.054 -6.072 1.00 71.52 H new ATOM 0 HG13 VAL A 70 9.176 7.524 -7.168 1.00 71.52 H new ATOM 0 HG21 VAL A 70 9.996 4.533 -7.154 1.00 61.41 H new ATOM 0 HG22 VAL A 70 9.586 5.426 -8.638 1.00 61.41 H new ATOM 0 HG23 VAL A 70 11.154 4.595 -8.504 1.00 61.41 H new ATOM 998 N ASP A 71 13.954 6.786 -8.776 1.00 45.13 N ATOM 999 CA ASP A 71 15.117 6.158 -9.414 1.00 12.10 C ATOM 1000 C ASP A 71 15.173 4.632 -9.150 1.00 64.11 C ATOM 1001 O ASP A 71 14.944 3.851 -10.100 1.00 37.05 O ATOM 1002 CB ASP A 71 16.414 6.860 -8.959 1.00 40.11 C ATOM 1003 CG ASP A 71 16.560 6.934 -7.443 1.00 31.13 C ATOM 1004 OD1 ASP A 71 15.746 7.628 -6.791 1.00 50.43 O ATOM 1005 OD2 ASP A 71 17.496 6.311 -6.896 1.00 20.42 O ATOM 1006 OXT ASP A 71 15.422 4.222 -7.995 1.00 37.05 O ATOM 0 H ASP A 71 14.182 7.378 -7.977 1.00 45.13 H new ATOM 0 HA ASP A 71 15.016 6.280 -10.492 1.00 12.10 H new ATOM 0 HB2 ASP A 71 17.271 6.329 -9.374 1.00 40.11 H new ATOM 0 HB3 ASP A 71 16.435 7.870 -9.369 1.00 40.11 H new TER 1011 ASP A 71