USER MOD reduce.3.24.130724 H: found=0, std=0, add=431, rem=0, adj=13 USER MOD reduce.3.24.130724 removed 432 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 36 CYS SG : rot -116:sc= 0.0855 USER MOD Set 1.2: A 82 TYR OH : rot -58:sc= 0.227 USER MOD Set 2.1: A 78 THR OG1 : rot 180:sc= 0 USER MOD Set 2.2: A 83 THR OG1 : rot -141:sc= 0.34 USER MOD Set 3.1: A 27 HIS : no HD1:sc= -0.0389 X(o=0.36,f=0.35) USER MOD Set 3.2: A 61 THR OG1 : rot 36:sc= 0.401 USER MOD Single : A 25 SER OG : rot 180:sc= 0 USER MOD Single : A 31 MET CE :methyl -151:sc= -1.06 (180deg=-2.58!) USER MOD Single : A 32 THR OG1 : rot 180:sc= 0 USER MOD Single : A 33 CYS SG : rot -33:sc= 1.21 USER MOD Single : A 35 HIS : no HD1:sc= 0 X(o=0,f=-0.1) USER MOD Single : A 41 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 46 LYS NZ :NH3+ -174:sc=-0.00303 (180deg=-0.0478) USER MOD Single : A 47 THR OG1 : rot 92:sc= 0.975 USER MOD Single : A 54 HIS : no HD1:sc= 0 X(o=0,f=-0.016) USER MOD Single : A 59 SER OG : rot 81:sc= 0.00015 USER MOD Single : A 68 SER OG : rot -25:sc= 0.256 USER MOD Single : A 72 HIS : no HD1:sc= -0.487 K(o=-0.49,f=-1.2) USER MOD ----------------------------------------------------------------- ATOM 11 N GLY A 23 4.602 8.564 7.333 1.00 0.00 N ATOM 12 CA GLY A 23 4.311 7.136 7.131 1.00 0.00 C ATOM 13 C GLY A 23 5.276 6.446 6.168 1.00 0.00 C ATOM 14 O GLY A 23 6.400 6.918 5.965 1.00 0.00 O ATOM 0 HA2 GLY A 23 4.346 6.627 8.094 1.00 0.00 H new ATOM 0 HA3 GLY A 23 3.295 7.031 6.751 1.00 0.00 H new ATOM 18 N LEU A 24 4.845 5.317 5.593 1.00 0.00 N ATOM 19 CA LEU A 24 5.626 4.553 4.603 1.00 0.00 C ATOM 20 C LEU A 24 4.985 4.724 3.219 1.00 0.00 C ATOM 21 O LEU A 24 3.922 4.155 2.955 1.00 0.00 O ATOM 22 CB LEU A 24 5.658 3.058 5.009 1.00 0.00 C ATOM 23 CG LEU A 24 6.322 2.730 6.382 1.00 0.00 C ATOM 24 CD1 LEU A 24 6.057 1.261 6.790 1.00 0.00 C ATOM 25 CD2 LEU A 24 7.842 3.040 6.348 1.00 0.00 C ATOM 0 H LEU A 24 3.937 4.901 5.801 1.00 0.00 H new ATOM 0 HA LEU A 24 6.650 4.924 4.568 1.00 0.00 H new ATOM 0 HB2 LEU A 24 4.634 2.686 5.027 1.00 0.00 H new ATOM 0 HB3 LEU A 24 6.185 2.504 4.233 1.00 0.00 H new ATOM 0 HG LEU A 24 5.868 3.370 7.139 1.00 0.00 H new ATOM 0 HD11 LEU A 24 6.531 1.059 7.751 1.00 0.00 H new ATOM 0 HD12 LEU A 24 4.983 1.095 6.873 1.00 0.00 H new ATOM 0 HD13 LEU A 24 6.470 0.593 6.034 1.00 0.00 H new ATOM 0 HD21 LEU A 24 8.283 2.803 7.316 1.00 0.00 H new ATOM 0 HD22 LEU A 24 8.319 2.438 5.575 1.00 0.00 H new ATOM 0 HD23 LEU A 24 7.993 4.097 6.129 1.00 0.00 H new ATOM 37 N SER A 25 5.634 5.491 2.338 1.00 0.00 N ATOM 38 CA SER A 25 5.077 5.863 1.030 1.00 0.00 C ATOM 39 C SER A 25 5.571 4.901 -0.070 1.00 0.00 C ATOM 40 O SER A 25 6.766 4.869 -0.363 1.00 0.00 O ATOM 41 CB SER A 25 5.481 7.319 0.716 1.00 0.00 C ATOM 42 OG SER A 25 5.051 8.195 1.746 1.00 0.00 O ATOM 0 H SER A 25 6.564 5.874 2.511 1.00 0.00 H new ATOM 0 HA SER A 25 3.990 5.788 1.060 1.00 0.00 H new ATOM 0 HB2 SER A 25 6.563 7.385 0.605 1.00 0.00 H new ATOM 0 HB3 SER A 25 5.044 7.626 -0.234 1.00 0.00 H new ATOM 0 HG SER A 25 5.319 9.112 1.528 1.00 0.00 H new ATOM 48 N PHE A 26 4.640 4.114 -0.662 1.00 0.00 N ATOM 49 CA PHE A 26 4.944 3.131 -1.733 1.00 0.00 C ATOM 50 C PHE A 26 4.372 3.608 -3.080 1.00 0.00 C ATOM 51 O PHE A 26 3.156 3.562 -3.289 1.00 0.00 O ATOM 52 CB PHE A 26 4.361 1.736 -1.378 1.00 0.00 C ATOM 53 CG PHE A 26 4.951 1.123 -0.106 1.00 0.00 C ATOM 54 CD1 PHE A 26 6.116 0.355 -0.157 1.00 0.00 C ATOM 55 CD2 PHE A 26 4.356 1.329 1.138 1.00 0.00 C ATOM 56 CE1 PHE A 26 6.656 -0.193 0.989 1.00 0.00 C ATOM 57 CE2 PHE A 26 4.900 0.783 2.279 1.00 0.00 C ATOM 58 CZ PHE A 26 6.049 0.023 2.207 1.00 0.00 C ATOM 0 H PHE A 26 3.652 4.143 -0.409 1.00 0.00 H new ATOM 0 HA PHE A 26 6.027 3.047 -1.818 1.00 0.00 H new ATOM 0 HB2 PHE A 26 3.281 1.824 -1.260 1.00 0.00 H new ATOM 0 HB3 PHE A 26 4.536 1.057 -2.212 1.00 0.00 H new ATOM 0 HD1 PHE A 26 6.602 0.187 -1.107 1.00 0.00 H new ATOM 0 HD2 PHE A 26 3.457 1.924 1.208 1.00 0.00 H new ATOM 0 HE1 PHE A 26 7.554 -0.791 0.931 1.00 0.00 H new ATOM 0 HE2 PHE A 26 4.425 0.950 3.234 1.00 0.00 H new ATOM 0 HZ PHE A 26 6.473 -0.402 3.105 1.00 0.00 H new ATOM 68 N HIS A 27 5.252 4.067 -3.989 1.00 0.00 N ATOM 69 CA HIS A 27 4.856 4.494 -5.348 1.00 0.00 C ATOM 70 C HIS A 27 4.760 3.252 -6.252 1.00 0.00 C ATOM 71 O HIS A 27 5.765 2.799 -6.821 1.00 0.00 O ATOM 72 CB HIS A 27 5.865 5.516 -5.946 1.00 0.00 C ATOM 73 CG HIS A 27 5.973 6.823 -5.204 1.00 0.00 C ATOM 74 ND1 HIS A 27 5.771 8.050 -5.801 1.00 0.00 N ATOM 75 CD2 HIS A 27 6.285 7.092 -3.913 1.00 0.00 C ATOM 76 CE1 HIS A 27 5.950 9.004 -4.911 1.00 0.00 C ATOM 77 NE2 HIS A 27 6.263 8.450 -3.765 1.00 0.00 N ATOM 0 H HIS A 27 6.252 4.153 -3.806 1.00 0.00 H new ATOM 0 HA HIS A 27 3.888 4.991 -5.288 1.00 0.00 H new ATOM 0 HB2 HIS A 27 6.851 5.052 -5.977 1.00 0.00 H new ATOM 0 HB3 HIS A 27 5.578 5.725 -6.977 1.00 0.00 H new ATOM 0 HD2 HIS A 27 6.509 6.368 -3.144 1.00 0.00 H new ATOM 0 HE1 HIS A 27 5.855 10.064 -5.094 1.00 0.00 H new ATOM 0 HE2 HIS A 27 6.459 8.953 -2.900 1.00 0.00 H new ATOM 86 N VAL A 28 3.555 2.672 -6.316 1.00 0.00 N ATOM 87 CA VAL A 28 3.258 1.525 -7.185 1.00 0.00 C ATOM 88 C VAL A 28 2.969 2.066 -8.593 1.00 0.00 C ATOM 89 O VAL A 28 1.871 2.542 -8.869 1.00 0.00 O ATOM 90 CB VAL A 28 2.037 0.695 -6.636 1.00 0.00 C ATOM 91 CG1 VAL A 28 1.751 -0.561 -7.494 1.00 0.00 C ATOM 92 CG2 VAL A 28 2.255 0.320 -5.154 1.00 0.00 C ATOM 0 H VAL A 28 2.756 2.985 -5.765 1.00 0.00 H new ATOM 0 HA VAL A 28 4.111 0.846 -7.211 1.00 0.00 H new ATOM 0 HB VAL A 28 1.155 1.331 -6.705 1.00 0.00 H new ATOM 0 HG11 VAL A 28 0.901 -1.101 -7.077 1.00 0.00 H new ATOM 0 HG12 VAL A 28 1.523 -0.259 -8.516 1.00 0.00 H new ATOM 0 HG13 VAL A 28 2.628 -1.209 -7.494 1.00 0.00 H new ATOM 0 HG21 VAL A 28 1.400 -0.253 -4.794 1.00 0.00 H new ATOM 0 HG22 VAL A 28 3.160 -0.280 -5.060 1.00 0.00 H new ATOM 0 HG23 VAL A 28 2.359 1.228 -4.560 1.00 0.00 H new ATOM 102 N GLU A 29 3.989 2.034 -9.460 1.00 0.00 N ATOM 103 CA GLU A 29 3.941 2.674 -10.790 1.00 0.00 C ATOM 104 C GLU A 29 2.912 2.000 -11.731 1.00 0.00 C ATOM 105 O GLU A 29 2.406 2.644 -12.656 1.00 0.00 O ATOM 106 CB GLU A 29 5.356 2.686 -11.423 1.00 0.00 C ATOM 107 CG GLU A 29 6.422 3.421 -10.577 1.00 0.00 C ATOM 108 CD GLU A 29 7.792 3.498 -11.272 1.00 0.00 C ATOM 109 OE1 GLU A 29 8.003 4.419 -12.087 1.00 0.00 O ATOM 110 OE2 GLU A 29 8.656 2.631 -11.026 1.00 0.00 O ATOM 0 H GLU A 29 4.873 1.565 -9.263 1.00 0.00 H new ATOM 0 HA GLU A 29 3.606 3.702 -10.652 1.00 0.00 H new ATOM 0 HB2 GLU A 29 5.680 1.657 -11.581 1.00 0.00 H new ATOM 0 HB3 GLU A 29 5.299 3.157 -12.404 1.00 0.00 H new ATOM 0 HG2 GLU A 29 6.073 4.431 -10.361 1.00 0.00 H new ATOM 0 HG3 GLU A 29 6.534 2.911 -9.620 1.00 0.00 H new ATOM 117 N ASP A 30 2.601 0.713 -11.484 1.00 0.00 N ATOM 118 CA ASP A 30 1.598 -0.042 -12.276 1.00 0.00 C ATOM 119 C ASP A 30 0.171 0.137 -11.708 1.00 0.00 C ATOM 120 O ASP A 30 -0.805 -0.256 -12.357 1.00 0.00 O ATOM 121 CB ASP A 30 1.981 -1.543 -12.364 1.00 0.00 C ATOM 122 CG ASP A 30 1.968 -2.268 -11.006 1.00 0.00 C ATOM 123 OD1 ASP A 30 2.981 -2.227 -10.284 1.00 0.00 O ATOM 124 OD2 ASP A 30 0.944 -2.890 -10.664 1.00 0.00 O ATOM 0 H ASP A 30 3.031 0.167 -10.737 1.00 0.00 H new ATOM 0 HA ASP A 30 1.598 0.368 -13.286 1.00 0.00 H new ATOM 0 HB2 ASP A 30 1.290 -2.046 -13.040 1.00 0.00 H new ATOM 0 HB3 ASP A 30 2.975 -1.630 -12.802 1.00 0.00 H new ATOM 129 N MET A 31 0.063 0.711 -10.496 1.00 0.00 N ATOM 130 CA MET A 31 -1.226 1.154 -9.923 1.00 0.00 C ATOM 131 C MET A 31 -1.723 2.402 -10.676 1.00 0.00 C ATOM 132 O MET A 31 -0.929 3.293 -11.001 1.00 0.00 O ATOM 133 CB MET A 31 -1.066 1.461 -8.407 1.00 0.00 C ATOM 134 CG MET A 31 -2.197 2.263 -7.747 1.00 0.00 C ATOM 135 SD MET A 31 -1.809 2.720 -6.047 1.00 0.00 S ATOM 136 CE MET A 31 -3.076 3.939 -5.711 1.00 0.00 C ATOM 0 H MET A 31 0.863 0.881 -9.886 1.00 0.00 H new ATOM 0 HA MET A 31 -1.960 0.356 -10.034 1.00 0.00 H new ATOM 0 HB2 MET A 31 -0.964 0.514 -7.876 1.00 0.00 H new ATOM 0 HB3 MET A 31 -0.133 2.007 -8.266 1.00 0.00 H new ATOM 0 HG2 MET A 31 -2.388 3.165 -8.329 1.00 0.00 H new ATOM 0 HG3 MET A 31 -3.114 1.674 -7.762 1.00 0.00 H new ATOM 0 HE1 MET A 31 -2.706 4.656 -4.978 1.00 0.00 H new ATOM 0 HE2 MET A 31 -3.332 4.462 -6.633 1.00 0.00 H new ATOM 0 HE3 MET A 31 -3.963 3.443 -5.317 1.00 0.00 H new ATOM 146 N THR A 32 -3.030 2.445 -10.967 1.00 0.00 N ATOM 147 CA THR A 32 -3.681 3.589 -11.611 1.00 0.00 C ATOM 148 C THR A 32 -4.942 3.998 -10.810 1.00 0.00 C ATOM 149 O THR A 32 -5.991 3.345 -10.902 1.00 0.00 O ATOM 150 CB THR A 32 -3.999 3.275 -13.124 1.00 0.00 C ATOM 151 OG1 THR A 32 -4.771 4.333 -13.713 1.00 0.00 O ATOM 152 CG2 THR A 32 -4.722 1.926 -13.318 1.00 0.00 C ATOM 0 H THR A 32 -3.670 1.678 -10.759 1.00 0.00 H new ATOM 0 HA THR A 32 -3.001 4.441 -11.608 1.00 0.00 H new ATOM 0 HB THR A 32 -3.036 3.202 -13.630 1.00 0.00 H new ATOM 0 HG1 THR A 32 -4.956 4.120 -14.651 1.00 0.00 H new ATOM 0 HG21 THR A 32 -4.914 1.765 -14.379 1.00 0.00 H new ATOM 0 HG22 THR A 32 -4.096 1.119 -12.936 1.00 0.00 H new ATOM 0 HG23 THR A 32 -5.668 1.939 -12.776 1.00 0.00 H new ATOM 160 N CYS A 33 -4.777 5.046 -9.956 1.00 0.00 N ATOM 161 CA CYS A 33 -5.872 5.698 -9.199 1.00 0.00 C ATOM 162 C CYS A 33 -6.699 4.692 -8.345 1.00 0.00 C ATOM 163 O CYS A 33 -6.180 3.634 -7.947 1.00 0.00 O ATOM 164 CB CYS A 33 -6.750 6.498 -10.192 1.00 0.00 C ATOM 165 SG CYS A 33 -5.823 7.695 -11.176 1.00 0.00 S ATOM 0 H CYS A 33 -3.864 5.464 -9.775 1.00 0.00 H new ATOM 0 HA CYS A 33 -5.439 6.384 -8.471 1.00 0.00 H new ATOM 0 HB2 CYS A 33 -7.253 5.801 -10.862 1.00 0.00 H new ATOM 0 HB3 CYS A 33 -7.527 7.022 -9.636 1.00 0.00 H new ATOM 0 HG CYS A 33 -4.843 8.173 -10.468 1.00 0.00 H new ATOM 171 N GLY A 34 -7.979 5.054 -8.057 1.00 0.00 N ATOM 172 CA GLY A 34 -8.903 4.225 -7.275 1.00 0.00 C ATOM 173 C GLY A 34 -9.143 2.838 -7.861 1.00 0.00 C ATOM 174 O GLY A 34 -9.430 1.898 -7.107 1.00 0.00 O ATOM 0 H GLY A 34 -8.389 5.935 -8.368 1.00 0.00 H new ATOM 0 HA2 GLY A 34 -8.511 4.118 -6.264 1.00 0.00 H new ATOM 0 HA3 GLY A 34 -9.858 4.743 -7.193 1.00 0.00 H new ATOM 178 N HIS A 35 -8.981 2.715 -9.201 1.00 0.00 N ATOM 179 CA HIS A 35 -9.163 1.454 -9.952 1.00 0.00 C ATOM 180 C HIS A 35 -8.260 0.327 -9.407 1.00 0.00 C ATOM 181 O HIS A 35 -8.637 -0.848 -9.437 1.00 0.00 O ATOM 182 CB HIS A 35 -8.873 1.693 -11.461 1.00 0.00 C ATOM 183 CG HIS A 35 -8.987 0.455 -12.329 1.00 0.00 C ATOM 184 ND1 HIS A 35 -8.014 0.061 -13.220 1.00 0.00 N ATOM 185 CD2 HIS A 35 -9.978 -0.466 -12.438 1.00 0.00 C ATOM 186 CE1 HIS A 35 -8.399 -1.042 -13.831 1.00 0.00 C ATOM 187 NE2 HIS A 35 -9.587 -1.381 -13.372 1.00 0.00 N ATOM 0 H HIS A 35 -8.717 3.500 -9.796 1.00 0.00 H new ATOM 0 HA HIS A 35 -10.197 1.135 -9.825 1.00 0.00 H new ATOM 0 HB2 HIS A 35 -9.564 2.448 -11.835 1.00 0.00 H new ATOM 0 HB3 HIS A 35 -7.868 2.102 -11.564 1.00 0.00 H new ATOM 0 HD2 HIS A 35 -10.906 -0.473 -11.886 1.00 0.00 H new ATOM 0 HE1 HIS A 35 -7.836 -1.577 -14.581 1.00 0.00 H new ATOM 0 HE2 HIS A 35 -10.126 -2.195 -13.667 1.00 0.00 H new ATOM 196 N CYS A 36 -7.075 0.703 -8.916 1.00 0.00 N ATOM 197 CA CYS A 36 -6.109 -0.242 -8.328 1.00 0.00 C ATOM 198 C CYS A 36 -5.970 -0.032 -6.812 1.00 0.00 C ATOM 199 O CYS A 36 -5.486 -0.915 -6.109 1.00 0.00 O ATOM 200 CB CYS A 36 -4.762 -0.053 -9.019 1.00 0.00 C ATOM 201 SG CYS A 36 -4.834 -0.255 -10.810 1.00 0.00 S ATOM 0 H CYS A 36 -6.754 1.671 -8.913 1.00 0.00 H new ATOM 0 HA CYS A 36 -6.468 -1.260 -8.480 1.00 0.00 H new ATOM 0 HB2 CYS A 36 -4.382 0.942 -8.789 1.00 0.00 H new ATOM 0 HB3 CYS A 36 -4.049 -0.769 -8.609 1.00 0.00 H new ATOM 0 HG CYS A 36 -4.120 -1.284 -11.160 1.00 0.00 H new ATOM 207 N ALA A 37 -6.403 1.146 -6.324 1.00 0.00 N ATOM 208 CA ALA A 37 -6.267 1.532 -4.912 1.00 0.00 C ATOM 209 C ALA A 37 -7.081 0.627 -3.980 1.00 0.00 C ATOM 210 O ALA A 37 -6.550 0.153 -2.988 1.00 0.00 O ATOM 211 CB ALA A 37 -6.674 2.996 -4.721 1.00 0.00 C ATOM 0 H ALA A 37 -6.857 1.855 -6.900 1.00 0.00 H new ATOM 0 HA ALA A 37 -5.218 1.410 -4.643 1.00 0.00 H new ATOM 0 HB1 ALA A 37 -6.569 3.269 -3.671 1.00 0.00 H new ATOM 0 HB2 ALA A 37 -6.032 3.634 -5.328 1.00 0.00 H new ATOM 0 HB3 ALA A 37 -7.712 3.128 -5.028 1.00 0.00 H new ATOM 217 N GLY A 38 -8.355 0.382 -4.342 1.00 0.00 N ATOM 218 CA GLY A 38 -9.314 -0.331 -3.477 1.00 0.00 C ATOM 219 C GLY A 38 -8.856 -1.731 -3.054 1.00 0.00 C ATOM 220 O GLY A 38 -8.921 -2.085 -1.869 1.00 0.00 O ATOM 0 H GLY A 38 -8.747 0.671 -5.238 1.00 0.00 H new ATOM 0 HA2 GLY A 38 -9.494 0.266 -2.583 1.00 0.00 H new ATOM 0 HA3 GLY A 38 -10.266 -0.415 -4.001 1.00 0.00 H new ATOM 224 N VAL A 39 -8.356 -2.506 -4.029 1.00 0.00 N ATOM 225 CA VAL A 39 -7.877 -3.888 -3.812 1.00 0.00 C ATOM 226 C VAL A 39 -6.588 -3.901 -2.949 1.00 0.00 C ATOM 227 O VAL A 39 -6.360 -4.832 -2.164 1.00 0.00 O ATOM 228 CB VAL A 39 -7.656 -4.625 -5.196 1.00 0.00 C ATOM 229 CG1 VAL A 39 -6.629 -3.894 -6.090 1.00 0.00 C ATOM 230 CG2 VAL A 39 -7.270 -6.112 -5.005 1.00 0.00 C ATOM 0 H VAL A 39 -8.270 -2.194 -4.996 1.00 0.00 H new ATOM 0 HA VAL A 39 -8.643 -4.434 -3.262 1.00 0.00 H new ATOM 0 HB VAL A 39 -8.614 -4.598 -5.714 1.00 0.00 H new ATOM 0 HG11 VAL A 39 -6.511 -4.437 -7.028 1.00 0.00 H new ATOM 0 HG12 VAL A 39 -6.981 -2.884 -6.298 1.00 0.00 H new ATOM 0 HG13 VAL A 39 -5.669 -3.845 -5.576 1.00 0.00 H new ATOM 0 HG21 VAL A 39 -7.128 -6.579 -5.980 1.00 0.00 H new ATOM 0 HG22 VAL A 39 -6.344 -6.177 -4.433 1.00 0.00 H new ATOM 0 HG23 VAL A 39 -8.066 -6.628 -4.468 1.00 0.00 H new ATOM 240 N ILE A 40 -5.777 -2.836 -3.094 1.00 0.00 N ATOM 241 CA ILE A 40 -4.558 -2.621 -2.290 1.00 0.00 C ATOM 242 C ILE A 40 -4.912 -2.299 -0.820 1.00 0.00 C ATOM 243 O ILE A 40 -4.285 -2.832 0.106 1.00 0.00 O ATOM 244 CB ILE A 40 -3.686 -1.458 -2.907 1.00 0.00 C ATOM 245 CG1 ILE A 40 -3.029 -1.902 -4.260 1.00 0.00 C ATOM 246 CG2 ILE A 40 -2.625 -0.949 -1.907 1.00 0.00 C ATOM 247 CD1 ILE A 40 -2.243 -0.806 -4.979 1.00 0.00 C ATOM 0 H ILE A 40 -5.949 -2.097 -3.775 1.00 0.00 H new ATOM 0 HA ILE A 40 -3.978 -3.544 -2.308 1.00 0.00 H new ATOM 0 HB ILE A 40 -4.355 -0.624 -3.119 1.00 0.00 H new ATOM 0 HG12 ILE A 40 -2.361 -2.741 -4.066 1.00 0.00 H new ATOM 0 HG13 ILE A 40 -3.812 -2.265 -4.926 1.00 0.00 H new ATOM 0 HG21 ILE A 40 -2.045 -0.149 -2.368 1.00 0.00 H new ATOM 0 HG22 ILE A 40 -3.120 -0.570 -1.013 1.00 0.00 H new ATOM 0 HG23 ILE A 40 -1.960 -1.768 -1.633 1.00 0.00 H new ATOM 0 HD11 ILE A 40 -1.825 -1.205 -5.903 1.00 0.00 H new ATOM 0 HD12 ILE A 40 -2.908 0.026 -5.210 1.00 0.00 H new ATOM 0 HD13 ILE A 40 -1.435 -0.457 -4.337 1.00 0.00 H new ATOM 259 N LYS A 41 -5.921 -1.419 -0.631 1.00 0.00 N ATOM 260 CA LYS A 41 -6.388 -0.986 0.701 1.00 0.00 C ATOM 261 C LYS A 41 -6.832 -2.206 1.509 1.00 0.00 C ATOM 262 O LYS A 41 -6.435 -2.373 2.656 1.00 0.00 O ATOM 263 CB LYS A 41 -7.574 0.005 0.592 1.00 0.00 C ATOM 264 CG LYS A 41 -7.274 1.326 -0.145 1.00 0.00 C ATOM 265 CD LYS A 41 -8.551 2.172 -0.338 1.00 0.00 C ATOM 266 CE LYS A 41 -8.327 3.427 -1.193 1.00 0.00 C ATOM 267 NZ LYS A 41 -9.564 4.243 -1.301 1.00 0.00 N ATOM 0 H LYS A 41 -6.434 -0.990 -1.401 1.00 0.00 H new ATOM 0 HA LYS A 41 -5.560 -0.481 1.198 1.00 0.00 H new ATOM 0 HB2 LYS A 41 -8.397 -0.496 0.082 1.00 0.00 H new ATOM 0 HB3 LYS A 41 -7.920 0.242 1.598 1.00 0.00 H new ATOM 0 HG2 LYS A 41 -6.539 1.899 0.420 1.00 0.00 H new ATOM 0 HG3 LYS A 41 -6.831 1.109 -1.117 1.00 0.00 H new ATOM 0 HD2 LYS A 41 -9.319 1.556 -0.805 1.00 0.00 H new ATOM 0 HD3 LYS A 41 -8.932 2.470 0.639 1.00 0.00 H new ATOM 0 HE2 LYS A 41 -7.531 4.029 -0.755 1.00 0.00 H new ATOM 0 HE3 LYS A 41 -7.995 3.135 -2.189 1.00 0.00 H new ATOM 0 HZ1 LYS A 41 -9.376 5.083 -1.885 1.00 0.00 H new ATOM 0 HZ2 LYS A 41 -10.317 3.676 -1.741 1.00 0.00 H new ATOM 0 HZ3 LYS A 41 -9.866 4.542 -0.352 1.00 0.00 H new ATOM 281 N GLY A 42 -7.637 -3.062 0.848 1.00 0.00 N ATOM 282 CA GLY A 42 -8.133 -4.300 1.443 1.00 0.00 C ATOM 283 C GLY A 42 -7.018 -5.284 1.776 1.00 0.00 C ATOM 284 O GLY A 42 -7.078 -5.973 2.798 1.00 0.00 O ATOM 0 H GLY A 42 -7.955 -2.907 -0.109 1.00 0.00 H new ATOM 0 HA2 GLY A 42 -8.687 -4.064 2.352 1.00 0.00 H new ATOM 0 HA3 GLY A 42 -8.835 -4.772 0.756 1.00 0.00 H new ATOM 288 N ALA A 43 -5.979 -5.329 0.919 1.00 0.00 N ATOM 289 CA ALA A 43 -4.828 -6.232 1.104 1.00 0.00 C ATOM 290 C ALA A 43 -4.075 -5.911 2.405 1.00 0.00 C ATOM 291 O ALA A 43 -3.939 -6.771 3.276 1.00 0.00 O ATOM 292 CB ALA A 43 -3.881 -6.130 -0.104 1.00 0.00 C ATOM 0 H ALA A 43 -5.915 -4.745 0.085 1.00 0.00 H new ATOM 0 HA ALA A 43 -5.202 -7.253 1.178 1.00 0.00 H new ATOM 0 HB1 ALA A 43 -3.033 -6.800 0.040 1.00 0.00 H new ATOM 0 HB2 ALA A 43 -4.416 -6.412 -1.011 1.00 0.00 H new ATOM 0 HB3 ALA A 43 -3.521 -5.105 -0.199 1.00 0.00 H new ATOM 298 N ILE A 44 -3.652 -4.646 2.535 1.00 0.00 N ATOM 299 CA ILE A 44 -2.843 -4.177 3.674 1.00 0.00 C ATOM 300 C ILE A 44 -3.661 -4.145 4.981 1.00 0.00 C ATOM 301 O ILE A 44 -3.208 -4.663 5.998 1.00 0.00 O ATOM 302 CB ILE A 44 -2.210 -2.769 3.373 1.00 0.00 C ATOM 303 CG1 ILE A 44 -1.407 -2.813 2.023 1.00 0.00 C ATOM 304 CG2 ILE A 44 -1.300 -2.300 4.545 1.00 0.00 C ATOM 305 CD1 ILE A 44 -0.832 -1.482 1.567 1.00 0.00 C ATOM 0 H ILE A 44 -3.860 -3.916 1.854 1.00 0.00 H new ATOM 0 HA ILE A 44 -2.033 -4.893 3.814 1.00 0.00 H new ATOM 0 HB ILE A 44 -3.018 -2.044 3.273 1.00 0.00 H new ATOM 0 HG12 ILE A 44 -0.590 -3.526 2.128 1.00 0.00 H new ATOM 0 HG13 ILE A 44 -2.064 -3.194 1.241 1.00 0.00 H new ATOM 0 HG21 ILE A 44 -0.876 -1.324 4.309 1.00 0.00 H new ATOM 0 HG22 ILE A 44 -1.891 -2.228 5.458 1.00 0.00 H new ATOM 0 HG23 ILE A 44 -0.494 -3.020 4.690 1.00 0.00 H new ATOM 0 HD11 ILE A 44 -0.297 -1.620 0.627 1.00 0.00 H new ATOM 0 HD12 ILE A 44 -1.641 -0.766 1.422 1.00 0.00 H new ATOM 0 HD13 ILE A 44 -0.145 -1.104 2.324 1.00 0.00 H new ATOM 317 N GLU A 45 -4.878 -3.576 4.917 1.00 0.00 N ATOM 318 CA GLU A 45 -5.769 -3.383 6.091 1.00 0.00 C ATOM 319 C GLU A 45 -6.089 -4.717 6.798 1.00 0.00 C ATOM 320 O GLU A 45 -5.939 -4.842 8.022 1.00 0.00 O ATOM 321 CB GLU A 45 -7.094 -2.694 5.642 1.00 0.00 C ATOM 322 CG GLU A 45 -8.138 -2.454 6.755 1.00 0.00 C ATOM 323 CD GLU A 45 -7.643 -1.502 7.852 1.00 0.00 C ATOM 324 OE1 GLU A 45 -7.706 -0.276 7.649 1.00 0.00 O ATOM 325 OE2 GLU A 45 -7.193 -1.963 8.924 1.00 0.00 O ATOM 0 H GLU A 45 -5.280 -3.232 4.045 1.00 0.00 H new ATOM 0 HA GLU A 45 -5.243 -2.748 6.804 1.00 0.00 H new ATOM 0 HB2 GLU A 45 -6.847 -1.734 5.189 1.00 0.00 H new ATOM 0 HB3 GLU A 45 -7.553 -3.304 4.865 1.00 0.00 H new ATOM 0 HG2 GLU A 45 -9.046 -2.046 6.311 1.00 0.00 H new ATOM 0 HG3 GLU A 45 -8.406 -3.410 7.206 1.00 0.00 H new ATOM 332 N LYS A 46 -6.515 -5.710 6.001 1.00 0.00 N ATOM 333 CA LYS A 46 -6.983 -7.018 6.518 1.00 0.00 C ATOM 334 C LYS A 46 -5.826 -7.861 7.091 1.00 0.00 C ATOM 335 O LYS A 46 -6.050 -8.698 7.974 1.00 0.00 O ATOM 336 CB LYS A 46 -7.754 -7.806 5.406 1.00 0.00 C ATOM 337 CG LYS A 46 -9.253 -7.427 5.252 1.00 0.00 C ATOM 338 CD LYS A 46 -9.504 -5.935 4.914 1.00 0.00 C ATOM 339 CE LYS A 46 -10.999 -5.583 4.838 1.00 0.00 C ATOM 340 NZ LYS A 46 -11.706 -6.364 3.790 1.00 0.00 N ATOM 0 H LYS A 46 -6.547 -5.635 4.984 1.00 0.00 H new ATOM 0 HA LYS A 46 -7.670 -6.818 7.341 1.00 0.00 H new ATOM 0 HB2 LYS A 46 -7.253 -7.642 4.452 1.00 0.00 H new ATOM 0 HB3 LYS A 46 -7.685 -8.872 5.623 1.00 0.00 H new ATOM 0 HG2 LYS A 46 -9.693 -8.044 4.468 1.00 0.00 H new ATOM 0 HG3 LYS A 46 -9.774 -7.670 6.178 1.00 0.00 H new ATOM 0 HD2 LYS A 46 -9.027 -5.311 5.670 1.00 0.00 H new ATOM 0 HD3 LYS A 46 -9.031 -5.699 3.961 1.00 0.00 H new ATOM 0 HE2 LYS A 46 -11.465 -5.771 5.805 1.00 0.00 H new ATOM 0 HE3 LYS A 46 -11.110 -4.518 4.633 1.00 0.00 H new ATOM 0 HZ1 LYS A 46 -12.685 -6.024 3.704 1.00 0.00 H new ATOM 0 HZ2 LYS A 46 -11.217 -6.245 2.880 1.00 0.00 H new ATOM 0 HZ3 LYS A 46 -11.711 -7.371 4.051 1.00 0.00 H new ATOM 354 N THR A 47 -4.601 -7.627 6.594 1.00 0.00 N ATOM 355 CA THR A 47 -3.410 -8.384 7.020 1.00 0.00 C ATOM 356 C THR A 47 -2.779 -7.758 8.283 1.00 0.00 C ATOM 357 O THR A 47 -2.392 -8.473 9.216 1.00 0.00 O ATOM 358 CB THR A 47 -2.365 -8.470 5.864 1.00 0.00 C ATOM 359 OG1 THR A 47 -2.996 -9.024 4.698 1.00 0.00 O ATOM 360 CG2 THR A 47 -1.146 -9.338 6.230 1.00 0.00 C ATOM 0 H THR A 47 -4.407 -6.914 5.891 1.00 0.00 H new ATOM 0 HA THR A 47 -3.727 -9.397 7.268 1.00 0.00 H new ATOM 0 HB THR A 47 -2.006 -7.458 5.675 1.00 0.00 H new ATOM 0 HG1 THR A 47 -3.356 -8.299 4.145 1.00 0.00 H new ATOM 0 HG21 THR A 47 -0.452 -9.363 5.390 1.00 0.00 H new ATOM 0 HG22 THR A 47 -0.646 -8.915 7.101 1.00 0.00 H new ATOM 0 HG23 THR A 47 -1.476 -10.351 6.458 1.00 0.00 H new ATOM 368 N VAL A 48 -2.702 -6.416 8.308 1.00 0.00 N ATOM 369 CA VAL A 48 -2.117 -5.646 9.430 1.00 0.00 C ATOM 370 C VAL A 48 -3.063 -4.478 9.850 1.00 0.00 C ATOM 371 O VAL A 48 -2.965 -3.354 9.333 1.00 0.00 O ATOM 372 CB VAL A 48 -0.644 -5.129 9.108 1.00 0.00 C ATOM 373 CG1 VAL A 48 0.380 -6.294 9.122 1.00 0.00 C ATOM 374 CG2 VAL A 48 -0.576 -4.386 7.751 1.00 0.00 C ATOM 0 H VAL A 48 -3.045 -5.828 7.548 1.00 0.00 H new ATOM 0 HA VAL A 48 -2.022 -6.325 10.278 1.00 0.00 H new ATOM 0 HB VAL A 48 -0.383 -4.423 9.896 1.00 0.00 H new ATOM 0 HG11 VAL A 48 1.374 -5.907 8.899 1.00 0.00 H new ATOM 0 HG12 VAL A 48 0.385 -6.762 10.106 1.00 0.00 H new ATOM 0 HG13 VAL A 48 0.101 -7.033 8.371 1.00 0.00 H new ATOM 0 HG21 VAL A 48 0.445 -4.051 7.571 1.00 0.00 H new ATOM 0 HG22 VAL A 48 -0.883 -5.060 6.951 1.00 0.00 H new ATOM 0 HG23 VAL A 48 -1.242 -3.524 7.775 1.00 0.00 H new ATOM 384 N PRO A 49 -4.055 -4.757 10.763 1.00 0.00 N ATOM 385 CA PRO A 49 -4.873 -3.704 11.417 1.00 0.00 C ATOM 386 C PRO A 49 -3.983 -2.678 12.159 1.00 0.00 C ATOM 387 O PRO A 49 -3.188 -3.059 13.022 1.00 0.00 O ATOM 388 CB PRO A 49 -5.757 -4.504 12.417 1.00 0.00 C ATOM 389 CG PRO A 49 -5.840 -5.880 11.826 1.00 0.00 C ATOM 390 CD PRO A 49 -4.493 -6.121 11.181 1.00 0.00 C ATOM 0 HA PRO A 49 -5.455 -3.119 10.705 1.00 0.00 H new ATOM 0 HB2 PRO A 49 -5.312 -4.525 13.412 1.00 0.00 H new ATOM 0 HB3 PRO A 49 -6.745 -4.056 12.520 1.00 0.00 H new ATOM 0 HG2 PRO A 49 -6.047 -6.626 12.594 1.00 0.00 H new ATOM 0 HG3 PRO A 49 -6.644 -5.945 11.093 1.00 0.00 H new ATOM 0 HD2 PRO A 49 -3.789 -6.572 11.880 1.00 0.00 H new ATOM 0 HD3 PRO A 49 -4.572 -6.796 10.329 1.00 0.00 H new ATOM 398 N GLY A 50 -4.131 -1.390 11.815 1.00 0.00 N ATOM 399 CA GLY A 50 -3.295 -0.311 12.368 1.00 0.00 C ATOM 400 C GLY A 50 -2.535 0.446 11.284 1.00 0.00 C ATOM 401 O GLY A 50 -2.127 1.601 11.502 1.00 0.00 O ATOM 0 H GLY A 50 -4.831 -1.066 11.148 1.00 0.00 H new ATOM 0 HA2 GLY A 50 -3.924 0.386 12.921 1.00 0.00 H new ATOM 0 HA3 GLY A 50 -2.585 -0.733 13.079 1.00 0.00 H new ATOM 405 N ALA A 51 -2.338 -0.204 10.112 1.00 0.00 N ATOM 406 CA ALA A 51 -1.703 0.439 8.948 1.00 0.00 C ATOM 407 C ALA A 51 -2.699 1.407 8.288 1.00 0.00 C ATOM 408 O ALA A 51 -3.669 0.973 7.649 1.00 0.00 O ATOM 409 CB ALA A 51 -1.208 -0.620 7.944 1.00 0.00 C ATOM 0 H ALA A 51 -2.612 -1.174 9.953 1.00 0.00 H new ATOM 0 HA ALA A 51 -0.834 1.006 9.282 1.00 0.00 H new ATOM 0 HB1 ALA A 51 -0.743 -0.124 7.092 1.00 0.00 H new ATOM 0 HB2 ALA A 51 -0.479 -1.269 8.429 1.00 0.00 H new ATOM 0 HB3 ALA A 51 -2.052 -1.217 7.599 1.00 0.00 H new ATOM 415 N ALA A 52 -2.460 2.715 8.472 1.00 0.00 N ATOM 416 CA ALA A 52 -3.327 3.777 7.967 1.00 0.00 C ATOM 417 C ALA A 52 -3.018 4.029 6.488 1.00 0.00 C ATOM 418 O ALA A 52 -2.048 4.711 6.168 1.00 0.00 O ATOM 419 CB ALA A 52 -3.147 5.055 8.812 1.00 0.00 C ATOM 0 H ALA A 52 -1.648 3.063 8.982 1.00 0.00 H new ATOM 0 HA ALA A 52 -4.370 3.473 8.050 1.00 0.00 H new ATOM 0 HB1 ALA A 52 -3.798 5.840 8.427 1.00 0.00 H new ATOM 0 HB2 ALA A 52 -3.407 4.845 9.850 1.00 0.00 H new ATOM 0 HB3 ALA A 52 -2.109 5.384 8.757 1.00 0.00 H new ATOM 425 N VAL A 53 -3.859 3.485 5.596 1.00 0.00 N ATOM 426 CA VAL A 53 -3.611 3.500 4.148 1.00 0.00 C ATOM 427 C VAL A 53 -4.103 4.829 3.538 1.00 0.00 C ATOM 428 O VAL A 53 -5.188 5.325 3.881 1.00 0.00 O ATOM 429 CB VAL A 53 -4.293 2.263 3.425 1.00 0.00 C ATOM 430 CG1 VAL A 53 -3.715 0.921 3.943 1.00 0.00 C ATOM 431 CG2 VAL A 53 -5.837 2.277 3.571 1.00 0.00 C ATOM 0 H VAL A 53 -4.729 3.023 5.859 1.00 0.00 H new ATOM 0 HA VAL A 53 -2.536 3.416 3.990 1.00 0.00 H new ATOM 0 HB VAL A 53 -4.061 2.356 2.364 1.00 0.00 H new ATOM 0 HG11 VAL A 53 -4.202 0.092 3.429 1.00 0.00 H new ATOM 0 HG12 VAL A 53 -2.643 0.888 3.750 1.00 0.00 H new ATOM 0 HG13 VAL A 53 -3.893 0.838 5.015 1.00 0.00 H new ATOM 0 HG21 VAL A 53 -6.259 1.411 3.060 1.00 0.00 H new ATOM 0 HG22 VAL A 53 -6.103 2.240 4.627 1.00 0.00 H new ATOM 0 HG23 VAL A 53 -6.236 3.190 3.128 1.00 0.00 H new ATOM 441 N HIS A 54 -3.273 5.429 2.677 1.00 0.00 N ATOM 442 CA HIS A 54 -3.643 6.607 1.886 1.00 0.00 C ATOM 443 C HIS A 54 -3.133 6.388 0.465 1.00 0.00 C ATOM 444 O HIS A 54 -1.962 6.638 0.179 1.00 0.00 O ATOM 445 CB HIS A 54 -3.056 7.912 2.495 1.00 0.00 C ATOM 446 CG HIS A 54 -3.347 9.146 1.667 1.00 0.00 C ATOM 447 ND1 HIS A 54 -2.476 9.647 0.720 1.00 0.00 N ATOM 448 CD2 HIS A 54 -4.438 9.947 1.621 1.00 0.00 C ATOM 449 CE1 HIS A 54 -3.022 10.692 0.131 1.00 0.00 C ATOM 450 NE2 HIS A 54 -4.214 10.897 0.657 1.00 0.00 N ATOM 0 H HIS A 54 -2.319 5.108 2.509 1.00 0.00 H new ATOM 0 HA HIS A 54 -4.726 6.728 1.886 1.00 0.00 H new ATOM 0 HB2 HIS A 54 -3.462 8.052 3.497 1.00 0.00 H new ATOM 0 HB3 HIS A 54 -1.977 7.801 2.601 1.00 0.00 H new ATOM 0 HD2 HIS A 54 -5.324 9.855 2.232 1.00 0.00 H new ATOM 0 HE1 HIS A 54 -2.569 11.282 -0.652 1.00 0.00 H new ATOM 0 HE2 HIS A 54 -4.862 11.639 0.391 1.00 0.00 H new ATOM 459 N ALA A 55 -4.021 5.926 -0.412 1.00 0.00 N ATOM 460 CA ALA A 55 -3.703 5.661 -1.808 1.00 0.00 C ATOM 461 C ALA A 55 -4.020 6.919 -2.624 1.00 0.00 C ATOM 462 O ALA A 55 -5.183 7.329 -2.720 1.00 0.00 O ATOM 463 CB ALA A 55 -4.505 4.443 -2.285 1.00 0.00 C ATOM 0 H ALA A 55 -4.991 5.724 -0.168 1.00 0.00 H new ATOM 0 HA ALA A 55 -2.646 5.428 -1.937 1.00 0.00 H new ATOM 0 HB1 ALA A 55 -4.271 4.240 -3.330 1.00 0.00 H new ATOM 0 HB2 ALA A 55 -4.244 3.575 -1.679 1.00 0.00 H new ATOM 0 HB3 ALA A 55 -5.571 4.647 -2.185 1.00 0.00 H new ATOM 469 N ASP A 56 -2.975 7.536 -3.187 1.00 0.00 N ATOM 470 CA ASP A 56 -3.078 8.825 -3.877 1.00 0.00 C ATOM 471 C ASP A 56 -3.472 8.579 -5.347 1.00 0.00 C ATOM 472 O ASP A 56 -2.776 7.824 -6.024 1.00 0.00 O ATOM 473 CB ASP A 56 -1.727 9.588 -3.790 1.00 0.00 C ATOM 474 CG ASP A 56 -1.864 11.100 -4.074 1.00 0.00 C ATOM 475 OD1 ASP A 56 -1.987 11.495 -5.256 1.00 0.00 O ATOM 476 OD2 ASP A 56 -1.872 11.898 -3.106 1.00 0.00 O ATOM 0 H ASP A 56 -2.030 7.153 -3.176 1.00 0.00 H new ATOM 0 HA ASP A 56 -3.843 9.438 -3.400 1.00 0.00 H new ATOM 0 HB2 ASP A 56 -1.301 9.448 -2.796 1.00 0.00 H new ATOM 0 HB3 ASP A 56 -1.025 9.153 -4.501 1.00 0.00 H new ATOM 481 N PRO A 57 -4.597 9.183 -5.850 1.00 0.00 N ATOM 482 CA PRO A 57 -5.040 9.017 -7.259 1.00 0.00 C ATOM 483 C PRO A 57 -3.974 9.481 -8.284 1.00 0.00 C ATOM 484 O PRO A 57 -3.682 8.774 -9.251 1.00 0.00 O ATOM 485 CB PRO A 57 -6.338 9.879 -7.337 1.00 0.00 C ATOM 486 CG PRO A 57 -6.251 10.818 -6.169 1.00 0.00 C ATOM 487 CD PRO A 57 -5.544 10.042 -5.086 1.00 0.00 C ATOM 0 HA PRO A 57 -5.207 7.971 -7.516 1.00 0.00 H new ATOM 0 HB2 PRO A 57 -6.393 10.425 -8.279 1.00 0.00 H new ATOM 0 HB3 PRO A 57 -7.230 9.256 -7.277 1.00 0.00 H new ATOM 0 HG2 PRO A 57 -5.699 11.721 -6.430 1.00 0.00 H new ATOM 0 HG3 PRO A 57 -7.242 11.134 -5.843 1.00 0.00 H new ATOM 0 HD2 PRO A 57 -5.021 10.701 -4.393 1.00 0.00 H new ATOM 0 HD3 PRO A 57 -6.241 9.447 -4.495 1.00 0.00 H new ATOM 495 N ALA A 58 -3.385 10.659 -8.034 1.00 0.00 N ATOM 496 CA ALA A 58 -2.450 11.314 -8.968 1.00 0.00 C ATOM 497 C ALA A 58 -1.044 10.682 -8.909 1.00 0.00 C ATOM 498 O ALA A 58 -0.432 10.383 -9.942 1.00 0.00 O ATOM 499 CB ALA A 58 -2.398 12.821 -8.671 1.00 0.00 C ATOM 0 H ALA A 58 -3.542 11.188 -7.176 1.00 0.00 H new ATOM 0 HA ALA A 58 -2.816 11.165 -9.984 1.00 0.00 H new ATOM 0 HB1 ALA A 58 -1.707 13.304 -9.362 1.00 0.00 H new ATOM 0 HB2 ALA A 58 -3.392 13.250 -8.793 1.00 0.00 H new ATOM 0 HB3 ALA A 58 -2.058 12.979 -7.648 1.00 0.00 H new ATOM 505 N SER A 59 -0.552 10.464 -7.681 1.00 0.00 N ATOM 506 CA SER A 59 0.829 10.010 -7.426 1.00 0.00 C ATOM 507 C SER A 59 0.942 8.473 -7.391 1.00 0.00 C ATOM 508 O SER A 59 2.063 7.947 -7.321 1.00 0.00 O ATOM 509 CB SER A 59 1.320 10.607 -6.090 1.00 0.00 C ATOM 510 OG SER A 59 1.150 12.017 -6.059 1.00 0.00 O ATOM 0 H SER A 59 -1.100 10.597 -6.831 1.00 0.00 H new ATOM 0 HA SER A 59 1.454 10.358 -8.248 1.00 0.00 H new ATOM 0 HB2 SER A 59 0.771 10.155 -5.264 1.00 0.00 H new ATOM 0 HB3 SER A 59 2.372 10.363 -5.945 1.00 0.00 H new ATOM 0 HG SER A 59 0.222 12.230 -5.826 1.00 0.00 H new ATOM 516 N ARG A 60 -0.225 7.772 -7.471 1.00 0.00 N ATOM 517 CA ARG A 60 -0.368 6.298 -7.295 1.00 0.00 C ATOM 518 C ARG A 60 0.507 5.750 -6.140 1.00 0.00 C ATOM 519 O ARG A 60 1.175 4.707 -6.248 1.00 0.00 O ATOM 520 CB ARG A 60 -0.220 5.484 -8.629 1.00 0.00 C ATOM 521 CG ARG A 60 1.148 5.514 -9.366 1.00 0.00 C ATOM 522 CD ARG A 60 1.309 6.679 -10.359 1.00 0.00 C ATOM 523 NE ARG A 60 2.577 6.585 -11.111 1.00 0.00 N ATOM 524 CZ ARG A 60 3.776 7.030 -10.693 1.00 0.00 C ATOM 525 NH1 ARG A 60 3.911 7.615 -9.511 1.00 0.00 N ATOM 526 NH2 ARG A 60 4.839 6.896 -11.475 1.00 0.00 N ATOM 0 H ARG A 60 -1.116 8.230 -7.665 1.00 0.00 H new ATOM 0 HA ARG A 60 -1.402 6.139 -6.990 1.00 0.00 H new ATOM 0 HB2 ARG A 60 -0.456 4.443 -8.410 1.00 0.00 H new ATOM 0 HB3 ARG A 60 -0.979 5.844 -9.323 1.00 0.00 H new ATOM 0 HG2 ARG A 60 1.945 5.571 -8.625 1.00 0.00 H new ATOM 0 HG3 ARG A 60 1.279 4.574 -9.903 1.00 0.00 H new ATOM 0 HD2 ARG A 60 0.472 6.681 -11.057 1.00 0.00 H new ATOM 0 HD3 ARG A 60 1.276 7.625 -9.819 1.00 0.00 H new ATOM 0 HE ARG A 60 2.540 6.143 -12.030 1.00 0.00 H new ATOM 0 HH11 ARG A 60 3.099 7.733 -8.905 1.00 0.00 H new ATOM 0 HH12 ARG A 60 4.827 7.947 -9.208 1.00 0.00 H new ATOM 0 HH21 ARG A 60 4.746 6.457 -12.391 1.00 0.00 H new ATOM 0 HH22 ARG A 60 5.749 7.232 -11.161 1.00 0.00 H new ATOM 540 N THR A 61 0.466 6.479 -5.009 1.00 0.00 N ATOM 541 CA THR A 61 1.293 6.195 -3.832 1.00 0.00 C ATOM 542 C THR A 61 0.414 5.771 -2.651 1.00 0.00 C ATOM 543 O THR A 61 -0.422 6.551 -2.181 1.00 0.00 O ATOM 544 CB THR A 61 2.138 7.446 -3.438 1.00 0.00 C ATOM 545 OG1 THR A 61 2.925 7.866 -4.563 1.00 0.00 O ATOM 546 CG2 THR A 61 3.070 7.171 -2.237 1.00 0.00 C ATOM 0 H THR A 61 -0.147 7.285 -4.890 1.00 0.00 H new ATOM 0 HA THR A 61 1.970 5.379 -4.083 1.00 0.00 H new ATOM 0 HB THR A 61 1.442 8.231 -3.143 1.00 0.00 H new ATOM 0 HG1 THR A 61 2.419 7.719 -5.389 1.00 0.00 H new ATOM 0 HG21 THR A 61 3.636 8.072 -2.002 1.00 0.00 H new ATOM 0 HG22 THR A 61 2.473 6.882 -1.372 1.00 0.00 H new ATOM 0 HG23 THR A 61 3.759 6.365 -2.488 1.00 0.00 H new ATOM 554 N VAL A 62 0.618 4.540 -2.161 1.00 0.00 N ATOM 555 CA VAL A 62 -0.097 4.013 -1.000 1.00 0.00 C ATOM 556 C VAL A 62 0.789 4.196 0.234 1.00 0.00 C ATOM 557 O VAL A 62 1.809 3.511 0.394 1.00 0.00 O ATOM 558 CB VAL A 62 -0.473 2.500 -1.190 1.00 0.00 C ATOM 559 CG1 VAL A 62 -1.366 1.995 -0.028 1.00 0.00 C ATOM 560 CG2 VAL A 62 -1.144 2.281 -2.570 1.00 0.00 C ATOM 0 H VAL A 62 1.287 3.883 -2.563 1.00 0.00 H new ATOM 0 HA VAL A 62 -1.033 4.559 -0.877 1.00 0.00 H new ATOM 0 HB VAL A 62 0.443 1.909 -1.167 1.00 0.00 H new ATOM 0 HG11 VAL A 62 -1.610 0.945 -0.187 1.00 0.00 H new ATOM 0 HG12 VAL A 62 -0.832 2.105 0.916 1.00 0.00 H new ATOM 0 HG13 VAL A 62 -2.285 2.580 0.005 1.00 0.00 H new ATOM 0 HG21 VAL A 62 -1.399 1.228 -2.688 1.00 0.00 H new ATOM 0 HG22 VAL A 62 -2.050 2.883 -2.634 1.00 0.00 H new ATOM 0 HG23 VAL A 62 -0.455 2.578 -3.361 1.00 0.00 H new ATOM 570 N VAL A 63 0.413 5.173 1.066 1.00 0.00 N ATOM 571 CA VAL A 63 1.149 5.547 2.270 1.00 0.00 C ATOM 572 C VAL A 63 0.494 4.888 3.491 1.00 0.00 C ATOM 573 O VAL A 63 -0.676 5.137 3.758 1.00 0.00 O ATOM 574 CB VAL A 63 1.170 7.107 2.465 1.00 0.00 C ATOM 575 CG1 VAL A 63 2.110 7.500 3.617 1.00 0.00 C ATOM 576 CG2 VAL A 63 1.551 7.842 1.157 1.00 0.00 C ATOM 0 H VAL A 63 -0.426 5.733 0.916 1.00 0.00 H new ATOM 0 HA VAL A 63 2.178 5.203 2.163 1.00 0.00 H new ATOM 0 HB VAL A 63 0.160 7.420 2.728 1.00 0.00 H new ATOM 0 HG11 VAL A 63 2.109 8.584 3.734 1.00 0.00 H new ATOM 0 HG12 VAL A 63 1.767 7.035 4.541 1.00 0.00 H new ATOM 0 HG13 VAL A 63 3.121 7.160 3.393 1.00 0.00 H new ATOM 0 HG21 VAL A 63 1.555 8.918 1.332 1.00 0.00 H new ATOM 0 HG22 VAL A 63 2.543 7.523 0.836 1.00 0.00 H new ATOM 0 HG23 VAL A 63 0.824 7.603 0.381 1.00 0.00 H new ATOM 586 N VAL A 64 1.250 4.043 4.209 1.00 0.00 N ATOM 587 CA VAL A 64 0.756 3.330 5.398 1.00 0.00 C ATOM 588 C VAL A 64 1.422 3.880 6.682 1.00 0.00 C ATOM 589 O VAL A 64 2.640 3.764 6.882 1.00 0.00 O ATOM 590 CB VAL A 64 0.940 1.769 5.246 1.00 0.00 C ATOM 591 CG1 VAL A 64 0.043 1.222 4.110 1.00 0.00 C ATOM 592 CG2 VAL A 64 2.413 1.379 4.998 1.00 0.00 C ATOM 0 H VAL A 64 2.222 3.834 3.982 1.00 0.00 H new ATOM 0 HA VAL A 64 -0.315 3.510 5.488 1.00 0.00 H new ATOM 0 HB VAL A 64 0.635 1.317 6.190 1.00 0.00 H new ATOM 0 HG11 VAL A 64 0.184 0.145 4.021 1.00 0.00 H new ATOM 0 HG12 VAL A 64 -1.002 1.433 4.338 1.00 0.00 H new ATOM 0 HG13 VAL A 64 0.314 1.702 3.170 1.00 0.00 H new ATOM 0 HG21 VAL A 64 2.491 0.296 4.900 1.00 0.00 H new ATOM 0 HG22 VAL A 64 2.766 1.853 4.082 1.00 0.00 H new ATOM 0 HG23 VAL A 64 3.024 1.712 5.837 1.00 0.00 H new ATOM 602 N GLY A 65 0.605 4.541 7.520 1.00 0.00 N ATOM 603 CA GLY A 65 1.048 5.064 8.809 1.00 0.00 C ATOM 604 C GLY A 65 0.787 4.076 9.933 1.00 0.00 C ATOM 605 O GLY A 65 0.136 3.050 9.724 1.00 0.00 O ATOM 0 H GLY A 65 -0.378 4.724 7.317 1.00 0.00 H new ATOM 0 HA2 GLY A 65 2.113 5.291 8.763 1.00 0.00 H new ATOM 0 HA3 GLY A 65 0.531 6.000 9.019 1.00 0.00 H new ATOM 609 N GLY A 66 1.335 4.363 11.122 1.00 0.00 N ATOM 610 CA GLY A 66 1.125 3.514 12.306 1.00 0.00 C ATOM 611 C GLY A 66 1.968 2.238 12.316 1.00 0.00 C ATOM 612 O GLY A 66 1.972 1.507 13.309 1.00 0.00 O ATOM 0 H GLY A 66 1.927 5.176 11.291 1.00 0.00 H new ATOM 0 HA2 GLY A 66 1.352 4.094 13.201 1.00 0.00 H new ATOM 0 HA3 GLY A 66 0.071 3.241 12.362 1.00 0.00 H new ATOM 616 N VAL A 67 2.693 1.984 11.207 1.00 0.00 N ATOM 617 CA VAL A 67 3.557 0.801 11.018 1.00 0.00 C ATOM 618 C VAL A 67 4.958 1.257 10.561 1.00 0.00 C ATOM 619 O VAL A 67 5.096 2.281 9.878 1.00 0.00 O ATOM 620 CB VAL A 67 2.946 -0.221 9.975 1.00 0.00 C ATOM 621 CG1 VAL A 67 1.661 -0.892 10.529 1.00 0.00 C ATOM 622 CG2 VAL A 67 2.663 0.465 8.614 1.00 0.00 C ATOM 0 H VAL A 67 2.694 2.609 10.401 1.00 0.00 H new ATOM 0 HA VAL A 67 3.629 0.280 11.973 1.00 0.00 H new ATOM 0 HB VAL A 67 3.689 -1.001 9.811 1.00 0.00 H new ATOM 0 HG11 VAL A 67 1.266 -1.588 9.789 1.00 0.00 H new ATOM 0 HG12 VAL A 67 1.899 -1.433 11.445 1.00 0.00 H new ATOM 0 HG13 VAL A 67 0.914 -0.127 10.743 1.00 0.00 H new ATOM 0 HG21 VAL A 67 2.244 -0.263 7.920 1.00 0.00 H new ATOM 0 HG22 VAL A 67 1.953 1.279 8.758 1.00 0.00 H new ATOM 0 HG23 VAL A 67 3.593 0.862 8.206 1.00 0.00 H new ATOM 632 N SER A 68 5.989 0.496 10.954 1.00 0.00 N ATOM 633 CA SER A 68 7.401 0.786 10.609 1.00 0.00 C ATOM 634 C SER A 68 7.970 -0.323 9.692 1.00 0.00 C ATOM 635 O SER A 68 9.125 -0.249 9.250 1.00 0.00 O ATOM 636 CB SER A 68 8.223 0.915 11.922 1.00 0.00 C ATOM 637 OG SER A 68 9.577 1.276 11.680 1.00 0.00 O ATOM 0 H SER A 68 5.874 -0.343 11.523 1.00 0.00 H new ATOM 0 HA SER A 68 7.465 1.725 10.060 1.00 0.00 H new ATOM 0 HB2 SER A 68 7.760 1.663 12.566 1.00 0.00 H new ATOM 0 HB3 SER A 68 8.193 -0.032 12.461 1.00 0.00 H new ATOM 0 HG SER A 68 9.833 0.998 10.776 1.00 0.00 H new ATOM 643 N ASP A 69 7.122 -1.317 9.375 1.00 0.00 N ATOM 644 CA ASP A 69 7.526 -2.565 8.702 1.00 0.00 C ATOM 645 C ASP A 69 7.403 -2.410 7.172 1.00 0.00 C ATOM 646 O ASP A 69 6.519 -3.006 6.559 1.00 0.00 O ATOM 647 CB ASP A 69 6.625 -3.732 9.210 1.00 0.00 C ATOM 648 CG ASP A 69 6.570 -3.847 10.740 1.00 0.00 C ATOM 649 OD1 ASP A 69 5.901 -3.008 11.378 1.00 0.00 O ATOM 650 OD2 ASP A 69 7.198 -4.764 11.312 1.00 0.00 O ATOM 0 H ASP A 69 6.124 -1.276 9.581 1.00 0.00 H new ATOM 0 HA ASP A 69 8.567 -2.787 8.936 1.00 0.00 H new ATOM 0 HB2 ASP A 69 5.614 -3.591 8.828 1.00 0.00 H new ATOM 0 HB3 ASP A 69 6.994 -4.671 8.797 1.00 0.00 H new ATOM 655 N ALA A 70 8.303 -1.606 6.572 1.00 0.00 N ATOM 656 CA ALA A 70 8.249 -1.250 5.131 1.00 0.00 C ATOM 657 C ALA A 70 8.312 -2.487 4.213 1.00 0.00 C ATOM 658 O ALA A 70 7.472 -2.651 3.324 1.00 0.00 O ATOM 659 CB ALA A 70 9.372 -0.261 4.785 1.00 0.00 C ATOM 0 H ALA A 70 9.088 -1.183 7.067 1.00 0.00 H new ATOM 0 HA ALA A 70 7.284 -0.775 4.953 1.00 0.00 H new ATOM 0 HB1 ALA A 70 9.321 -0.008 3.726 1.00 0.00 H new ATOM 0 HB2 ALA A 70 9.255 0.645 5.380 1.00 0.00 H new ATOM 0 HB3 ALA A 70 10.338 -0.716 5.003 1.00 0.00 H new ATOM 665 N ALA A 71 9.301 -3.355 4.475 1.00 0.00 N ATOM 666 CA ALA A 71 9.524 -4.600 3.709 1.00 0.00 C ATOM 667 C ALA A 71 8.329 -5.561 3.834 1.00 0.00 C ATOM 668 O ALA A 71 7.935 -6.201 2.855 1.00 0.00 O ATOM 669 CB ALA A 71 10.823 -5.280 4.177 1.00 0.00 C ATOM 0 H ALA A 71 9.975 -3.216 5.228 1.00 0.00 H new ATOM 0 HA ALA A 71 9.621 -4.338 2.655 1.00 0.00 H new ATOM 0 HB1 ALA A 71 10.980 -6.196 3.608 1.00 0.00 H new ATOM 0 HB2 ALA A 71 11.664 -4.606 4.018 1.00 0.00 H new ATOM 0 HB3 ALA A 71 10.746 -5.520 5.237 1.00 0.00 H new ATOM 675 N HIS A 72 7.748 -5.623 5.046 1.00 0.00 N ATOM 676 CA HIS A 72 6.594 -6.487 5.339 1.00 0.00 C ATOM 677 C HIS A 72 5.348 -6.025 4.564 1.00 0.00 C ATOM 678 O HIS A 72 4.672 -6.845 3.939 1.00 0.00 O ATOM 679 CB HIS A 72 6.309 -6.525 6.858 1.00 0.00 C ATOM 680 CG HIS A 72 5.117 -7.368 7.240 1.00 0.00 C ATOM 681 ND1 HIS A 72 5.027 -8.710 6.945 1.00 0.00 N ATOM 682 CD2 HIS A 72 3.959 -7.049 7.868 1.00 0.00 C ATOM 683 CE1 HIS A 72 3.871 -9.173 7.365 1.00 0.00 C ATOM 684 NE2 HIS A 72 3.203 -8.189 7.930 1.00 0.00 N ATOM 0 H HIS A 72 8.066 -5.076 5.847 1.00 0.00 H new ATOM 0 HA HIS A 72 6.840 -7.497 5.012 1.00 0.00 H new ATOM 0 HB2 HIS A 72 7.191 -6.907 7.373 1.00 0.00 H new ATOM 0 HB3 HIS A 72 6.149 -5.507 7.212 1.00 0.00 H new ATOM 0 HD2 HIS A 72 3.684 -6.077 8.249 1.00 0.00 H new ATOM 0 HE1 HIS A 72 3.526 -10.191 7.264 1.00 0.00 H new ATOM 0 HE2 HIS A 72 2.275 -8.264 8.346 1.00 0.00 H new ATOM 693 N ILE A 73 5.080 -4.702 4.596 1.00 0.00 N ATOM 694 CA ILE A 73 3.952 -4.091 3.862 1.00 0.00 C ATOM 695 C ILE A 73 4.119 -4.341 2.357 1.00 0.00 C ATOM 696 O ILE A 73 3.148 -4.645 1.673 1.00 0.00 O ATOM 697 CB ILE A 73 3.824 -2.539 4.124 1.00 0.00 C ATOM 698 CG1 ILE A 73 3.608 -2.229 5.644 1.00 0.00 C ATOM 699 CG2 ILE A 73 2.688 -1.910 3.264 1.00 0.00 C ATOM 700 CD1 ILE A 73 2.329 -2.785 6.243 1.00 0.00 C ATOM 0 H ILE A 73 5.635 -4.032 5.128 1.00 0.00 H new ATOM 0 HA ILE A 73 3.039 -4.560 4.229 1.00 0.00 H new ATOM 0 HB ILE A 73 4.766 -2.082 3.822 1.00 0.00 H new ATOM 0 HG12 ILE A 73 4.455 -2.627 6.203 1.00 0.00 H new ATOM 0 HG13 ILE A 73 3.615 -1.148 5.782 1.00 0.00 H new ATOM 0 HG21 ILE A 73 2.626 -0.841 3.468 1.00 0.00 H new ATOM 0 HG22 ILE A 73 2.903 -2.066 2.207 1.00 0.00 H new ATOM 0 HG23 ILE A 73 1.738 -2.382 3.514 1.00 0.00 H new ATOM 0 HD11 ILE A 73 2.274 -2.516 7.298 1.00 0.00 H new ATOM 0 HD12 ILE A 73 1.470 -2.368 5.717 1.00 0.00 H new ATOM 0 HD13 ILE A 73 2.323 -3.871 6.145 1.00 0.00 H new ATOM 712 N ALA A 74 5.382 -4.251 1.884 1.00 0.00 N ATOM 713 CA ALA A 74 5.749 -4.478 0.476 1.00 0.00 C ATOM 714 C ALA A 74 5.337 -5.885 0.001 1.00 0.00 C ATOM 715 O ALA A 74 4.874 -6.049 -1.131 1.00 0.00 O ATOM 716 CB ALA A 74 7.252 -4.244 0.265 1.00 0.00 C ATOM 0 H ALA A 74 6.178 -4.017 2.477 1.00 0.00 H new ATOM 0 HA ALA A 74 5.200 -3.758 -0.130 1.00 0.00 H new ATOM 0 HB1 ALA A 74 7.504 -4.417 -0.781 1.00 0.00 H new ATOM 0 HB2 ALA A 74 7.502 -3.218 0.534 1.00 0.00 H new ATOM 0 HB3 ALA A 74 7.819 -4.932 0.893 1.00 0.00 H new ATOM 722 N GLU A 75 5.496 -6.883 0.890 1.00 0.00 N ATOM 723 CA GLU A 75 5.090 -8.282 0.622 1.00 0.00 C ATOM 724 C GLU A 75 3.553 -8.410 0.532 1.00 0.00 C ATOM 725 O GLU A 75 3.027 -9.145 -0.310 1.00 0.00 O ATOM 726 CB GLU A 75 5.653 -9.230 1.717 1.00 0.00 C ATOM 727 CG GLU A 75 7.191 -9.230 1.844 1.00 0.00 C ATOM 728 CD GLU A 75 7.911 -9.641 0.544 1.00 0.00 C ATOM 729 OE1 GLU A 75 8.119 -10.851 0.320 1.00 0.00 O ATOM 730 OE2 GLU A 75 8.262 -8.761 -0.269 1.00 0.00 O ATOM 0 H GLU A 75 5.908 -6.747 1.813 1.00 0.00 H new ATOM 0 HA GLU A 75 5.507 -8.575 -0.341 1.00 0.00 H new ATOM 0 HB2 GLU A 75 5.223 -8.948 2.678 1.00 0.00 H new ATOM 0 HB3 GLU A 75 5.320 -10.246 1.505 1.00 0.00 H new ATOM 0 HG2 GLU A 75 7.524 -8.234 2.136 1.00 0.00 H new ATOM 0 HG3 GLU A 75 7.482 -9.911 2.643 1.00 0.00 H new ATOM 737 N ILE A 76 2.851 -7.666 1.396 1.00 0.00 N ATOM 738 CA ILE A 76 1.375 -7.696 1.480 1.00 0.00 C ATOM 739 C ILE A 76 0.722 -7.082 0.219 1.00 0.00 C ATOM 740 O ILE A 76 -0.169 -7.680 -0.393 1.00 0.00 O ATOM 741 CB ILE A 76 0.876 -6.922 2.755 1.00 0.00 C ATOM 742 CG1 ILE A 76 1.548 -7.480 4.051 1.00 0.00 C ATOM 743 CG2 ILE A 76 -0.663 -6.973 2.871 1.00 0.00 C ATOM 744 CD1 ILE A 76 1.273 -6.669 5.307 1.00 0.00 C ATOM 0 H ILE A 76 3.285 -7.024 2.059 1.00 0.00 H new ATOM 0 HA ILE A 76 1.077 -8.742 1.550 1.00 0.00 H new ATOM 0 HB ILE A 76 1.171 -5.879 2.644 1.00 0.00 H new ATOM 0 HG12 ILE A 76 1.204 -8.502 4.212 1.00 0.00 H new ATOM 0 HG13 ILE A 76 2.626 -7.528 3.894 1.00 0.00 H new ATOM 0 HG21 ILE A 76 -0.979 -6.430 3.762 1.00 0.00 H new ATOM 0 HG22 ILE A 76 -1.110 -6.515 1.989 1.00 0.00 H new ATOM 0 HG23 ILE A 76 -0.988 -8.011 2.945 1.00 0.00 H new ATOM 0 HD11 ILE A 76 1.778 -7.130 6.156 1.00 0.00 H new ATOM 0 HD12 ILE A 76 1.643 -5.653 5.172 1.00 0.00 H new ATOM 0 HD13 ILE A 76 0.200 -6.642 5.495 1.00 0.00 H new ATOM 756 N ILE A 77 1.181 -5.879 -0.155 1.00 0.00 N ATOM 757 CA ILE A 77 0.614 -5.107 -1.277 1.00 0.00 C ATOM 758 C ILE A 77 0.927 -5.776 -2.634 1.00 0.00 C ATOM 759 O ILE A 77 0.076 -5.778 -3.539 1.00 0.00 O ATOM 760 CB ILE A 77 1.103 -3.606 -1.227 1.00 0.00 C ATOM 761 CG1 ILE A 77 0.493 -2.747 -2.378 1.00 0.00 C ATOM 762 CG2 ILE A 77 2.646 -3.496 -1.239 1.00 0.00 C ATOM 763 CD1 ILE A 77 0.877 -1.276 -2.324 1.00 0.00 C ATOM 0 H ILE A 77 1.958 -5.410 0.311 1.00 0.00 H new ATOM 0 HA ILE A 77 -0.471 -5.100 -1.173 1.00 0.00 H new ATOM 0 HB ILE A 77 0.741 -3.205 -0.280 1.00 0.00 H new ATOM 0 HG12 ILE A 77 0.813 -3.160 -3.334 1.00 0.00 H new ATOM 0 HG13 ILE A 77 -0.593 -2.830 -2.342 1.00 0.00 H new ATOM 0 HG21 ILE A 77 2.936 -2.446 -1.204 1.00 0.00 H new ATOM 0 HG22 ILE A 77 3.055 -4.015 -0.372 1.00 0.00 H new ATOM 0 HG23 ILE A 77 3.036 -3.950 -2.150 1.00 0.00 H new ATOM 0 HD11 ILE A 77 0.413 -0.748 -3.157 1.00 0.00 H new ATOM 0 HD12 ILE A 77 0.533 -0.844 -1.384 1.00 0.00 H new ATOM 0 HD13 ILE A 77 1.961 -1.180 -2.392 1.00 0.00 H new ATOM 775 N THR A 78 2.128 -6.394 -2.751 1.00 0.00 N ATOM 776 CA THR A 78 2.516 -7.136 -3.967 1.00 0.00 C ATOM 777 C THR A 78 1.691 -8.435 -4.095 1.00 0.00 C ATOM 778 O THR A 78 1.437 -8.903 -5.206 1.00 0.00 O ATOM 779 CB THR A 78 4.055 -7.440 -4.056 1.00 0.00 C ATOM 780 OG1 THR A 78 4.403 -7.791 -5.406 1.00 0.00 O ATOM 781 CG2 THR A 78 4.508 -8.580 -3.125 1.00 0.00 C ATOM 0 H THR A 78 2.839 -6.391 -2.019 1.00 0.00 H new ATOM 0 HA THR A 78 2.292 -6.481 -4.809 1.00 0.00 H new ATOM 0 HB THR A 78 4.564 -6.531 -3.737 1.00 0.00 H new ATOM 0 HG1 THR A 78 5.364 -7.978 -5.458 1.00 0.00 H new ATOM 0 HG21 THR A 78 5.581 -8.737 -3.237 1.00 0.00 H new ATOM 0 HG22 THR A 78 4.286 -8.315 -2.091 1.00 0.00 H new ATOM 0 HG23 THR A 78 3.978 -9.496 -3.387 1.00 0.00 H new ATOM 789 N ALA A 79 1.270 -9.006 -2.934 1.00 0.00 N ATOM 790 CA ALA A 79 0.400 -10.208 -2.880 1.00 0.00 C ATOM 791 C ALA A 79 -1.015 -9.932 -3.441 1.00 0.00 C ATOM 792 O ALA A 79 -1.752 -10.868 -3.763 1.00 0.00 O ATOM 793 CB ALA A 79 0.324 -10.748 -1.443 1.00 0.00 C ATOM 0 H ALA A 79 1.524 -8.646 -2.014 1.00 0.00 H new ATOM 0 HA ALA A 79 0.851 -10.967 -3.519 1.00 0.00 H new ATOM 0 HB1 ALA A 79 -0.317 -11.629 -1.419 1.00 0.00 H new ATOM 0 HB2 ALA A 79 1.324 -11.017 -1.102 1.00 0.00 H new ATOM 0 HB3 ALA A 79 -0.088 -9.981 -0.787 1.00 0.00 H new ATOM 799 N ALA A 80 -1.387 -8.636 -3.547 1.00 0.00 N ATOM 800 CA ALA A 80 -2.637 -8.193 -4.212 1.00 0.00 C ATOM 801 C ALA A 80 -2.434 -8.022 -5.738 1.00 0.00 C ATOM 802 O ALA A 80 -3.341 -7.562 -6.443 1.00 0.00 O ATOM 803 CB ALA A 80 -3.131 -6.880 -3.584 1.00 0.00 C ATOM 0 H ALA A 80 -0.830 -7.867 -3.174 1.00 0.00 H new ATOM 0 HA ALA A 80 -3.392 -8.965 -4.063 1.00 0.00 H new ATOM 0 HB1 ALA A 80 -4.049 -6.563 -4.079 1.00 0.00 H new ATOM 0 HB2 ALA A 80 -3.326 -7.035 -2.523 1.00 0.00 H new ATOM 0 HB3 ALA A 80 -2.369 -6.110 -3.704 1.00 0.00 H new ATOM 809 N GLY A 81 -1.235 -8.392 -6.228 1.00 0.00 N ATOM 810 CA GLY A 81 -0.889 -8.317 -7.647 1.00 0.00 C ATOM 811 C GLY A 81 -0.304 -6.972 -8.065 1.00 0.00 C ATOM 812 O GLY A 81 -0.023 -6.777 -9.243 1.00 0.00 O ATOM 0 H GLY A 81 -0.481 -8.752 -5.642 1.00 0.00 H new ATOM 0 HA2 GLY A 81 -0.171 -9.103 -7.879 1.00 0.00 H new ATOM 0 HA3 GLY A 81 -1.781 -8.515 -8.241 1.00 0.00 H new ATOM 816 N TYR A 82 -0.120 -6.038 -7.108 1.00 0.00 N ATOM 817 CA TYR A 82 0.398 -4.676 -7.384 1.00 0.00 C ATOM 818 C TYR A 82 1.705 -4.459 -6.622 1.00 0.00 C ATOM 819 O TYR A 82 1.699 -4.259 -5.404 1.00 0.00 O ATOM 820 CB TYR A 82 -0.666 -3.613 -7.004 1.00 0.00 C ATOM 821 CG TYR A 82 -1.867 -3.611 -7.961 1.00 0.00 C ATOM 822 CD1 TYR A 82 -1.817 -2.895 -9.157 1.00 0.00 C ATOM 823 CD2 TYR A 82 -3.024 -4.352 -7.697 1.00 0.00 C ATOM 824 CE1 TYR A 82 -2.863 -2.913 -10.046 1.00 0.00 C ATOM 825 CE2 TYR A 82 -4.073 -4.373 -8.594 1.00 0.00 C ATOM 826 CZ TYR A 82 -3.986 -3.649 -9.765 1.00 0.00 C ATOM 827 OH TYR A 82 -5.025 -3.665 -10.664 1.00 0.00 O ATOM 0 H TYR A 82 -0.325 -6.204 -6.123 1.00 0.00 H new ATOM 0 HA TYR A 82 0.604 -4.572 -8.449 1.00 0.00 H new ATOM 0 HB2 TYR A 82 -1.015 -3.801 -5.989 1.00 0.00 H new ATOM 0 HB3 TYR A 82 -0.204 -2.626 -7.004 1.00 0.00 H new ATOM 0 HD1 TYR A 82 -0.937 -2.314 -9.389 1.00 0.00 H new ATOM 0 HD2 TYR A 82 -3.097 -4.915 -6.779 1.00 0.00 H new ATOM 0 HE1 TYR A 82 -2.802 -2.349 -10.965 1.00 0.00 H new ATOM 0 HE2 TYR A 82 -4.958 -4.954 -8.380 1.00 0.00 H new ATOM 0 HH TYR A 82 -5.334 -2.749 -10.823 1.00 0.00 H new ATOM 837 N THR A 83 2.824 -4.490 -7.361 1.00 0.00 N ATOM 838 CA THR A 83 4.169 -4.504 -6.776 1.00 0.00 C ATOM 839 C THR A 83 4.669 -3.062 -6.506 1.00 0.00 C ATOM 840 O THR A 83 4.607 -2.210 -7.397 1.00 0.00 O ATOM 841 CB THR A 83 5.176 -5.298 -7.681 1.00 0.00 C ATOM 842 OG1 THR A 83 6.464 -5.336 -7.050 1.00 0.00 O ATOM 843 CG2 THR A 83 5.299 -4.724 -9.110 1.00 0.00 C ATOM 0 H THR A 83 2.820 -4.506 -8.381 1.00 0.00 H new ATOM 0 HA THR A 83 4.113 -5.022 -5.819 1.00 0.00 H new ATOM 0 HB THR A 83 4.778 -6.307 -7.789 1.00 0.00 H new ATOM 0 HG1 THR A 83 7.164 -5.233 -7.728 1.00 0.00 H new ATOM 0 HG21 THR A 83 6.011 -5.320 -9.681 1.00 0.00 H new ATOM 0 HG22 THR A 83 4.325 -4.754 -9.599 1.00 0.00 H new ATOM 0 HG23 THR A 83 5.648 -3.693 -9.059 1.00 0.00 H new ATOM 851 N PRO A 84 5.133 -2.752 -5.254 1.00 0.00 N ATOM 852 CA PRO A 84 5.674 -1.418 -4.914 1.00 0.00 C ATOM 853 C PRO A 84 7.033 -1.151 -5.593 1.00 0.00 C ATOM 854 O PRO A 84 7.278 -0.028 -6.031 1.00 0.00 O ATOM 855 CB PRO A 84 5.784 -1.458 -3.366 1.00 0.00 C ATOM 856 CG PRO A 84 5.940 -2.911 -3.038 1.00 0.00 C ATOM 857 CD PRO A 84 5.137 -3.661 -4.077 1.00 0.00 C ATOM 0 HA PRO A 84 5.041 -0.604 -5.267 1.00 0.00 H new ATOM 0 HB2 PRO A 84 6.637 -0.878 -3.014 1.00 0.00 H new ATOM 0 HB3 PRO A 84 4.896 -1.038 -2.894 1.00 0.00 H new ATOM 0 HG2 PRO A 84 6.989 -3.207 -3.067 1.00 0.00 H new ATOM 0 HG3 PRO A 84 5.576 -3.126 -2.033 1.00 0.00 H new ATOM 0 HD2 PRO A 84 5.593 -4.622 -4.316 1.00 0.00 H new ATOM 0 HD3 PRO A 84 4.125 -3.866 -3.728 1.00 0.00 H new ATOM 865 N GLU A 85 7.872 -2.213 -5.695 1.00 0.00 N ATOM 866 CA GLU A 85 9.235 -2.168 -6.270 1.00 0.00 C ATOM 867 C GLU A 85 10.151 -1.195 -5.476 1.00 0.00 C ATOM 868 O GLU A 85 10.172 0.019 -5.776 1.00 0.00 O ATOM 869 CB GLU A 85 9.191 -1.841 -7.799 1.00 0.00 C ATOM 870 CG GLU A 85 8.538 -2.934 -8.676 1.00 0.00 C ATOM 871 CD GLU A 85 9.362 -4.239 -8.764 1.00 0.00 C ATOM 872 OE1 GLU A 85 9.233 -5.115 -7.880 1.00 0.00 O ATOM 873 OE2 GLU A 85 10.157 -4.394 -9.716 1.00 0.00 O ATOM 874 OXT GLU A 85 10.812 -1.648 -4.519 1.00 0.00 O ATOM 0 H GLU A 85 7.611 -3.144 -5.371 1.00 0.00 H new ATOM 0 HA GLU A 85 9.678 -3.159 -6.174 1.00 0.00 H new ATOM 0 HB2 GLU A 85 8.647 -0.907 -7.941 1.00 0.00 H new ATOM 0 HB3 GLU A 85 10.209 -1.673 -8.150 1.00 0.00 H new ATOM 0 HG2 GLU A 85 7.551 -3.165 -8.277 1.00 0.00 H new ATOM 0 HG3 GLU A 85 8.391 -2.540 -9.682 1.00 0.00 H new