USER MOD reduce.3.24.130724 H: found=0, std=0, add=476, rem=0, adj=23 USER MOD reduce.3.24.130724 removed 474 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 16 HIS : no HE2:sc= -1.53 K(o=-1.5,f=-0.9) USER MOD Set 1.2: A 33 ASN : amide:sc= 0 X(o=-1.5,f=-1.6) USER MOD Set 2.1: A 14 CYS SG : rot -112:sc= -6.91! USER MOD Set 2.2: A 23 CYS SG : rot -2:sc= -2.48! USER MOD Single : A 1 GLY N :NH3+ -161:sc= 0.00461 (180deg=0) USER MOD Single : A 2 SER OG : rot 180:sc= -0.0745 USER MOD Single : A 3 THR OG1 : rot 180:sc= 0 USER MOD Single : A 5 MET CE :methyl 170:sc= 0 (180deg=-0.129) USER MOD Single : A 7 THR OG1 : rot 62:sc= 0.0324 USER MOD Single : A 8 THR OG1 : rot 72:sc= 0.336 USER MOD Single : A 9 MET CE :methyl 135:sc= -0.0359 (180deg=-0.561) USER MOD Single : A 11 GLN : amide:sc= -1.81 K(o=-1.8,f=-0.019) USER MOD Single : A 17 SER OG : rot 180:sc= 0 USER MOD Single : A 18 MET CE :methyl -156:sc= -0.185 (180deg=-0.937) USER MOD Single : A 19 THR OG1 : rot -81:sc= -0.373 USER MOD Single : A 25 LYS NZ :NH3+ -149:sc= 0.178 (180deg=-0.000678) USER MOD Single : A 26 CYS SG : rot -90:sc= -3.56! USER MOD Single : A 27 SER OG : rot 180:sc= 0 USER MOD Single : A 30 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 31 TYR OH : rot 180:sc= 0 USER MOD Single : A 39 LYS NZ :NH3+ 173:sc= 0.912 (180deg=0.879) USER MOD Single : A 40 TYR OH : rot 180:sc= 0 USER MOD Single : A 45 TYR OH : rot -176:sc= 0.987 USER MOD Single : A 51 THR OG1 : rot 180:sc= 0 USER MOD Single : A 64 MET CE :methyl 163:sc= -0.0537 (180deg=-0.47) USER MOD Single : A 70 THR OG1 : rot 86:sc= 0.692 USER MOD Single : A 71 GLN : amide:sc= 0.456 K(o=0.46,f=-0.47) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -13.660 -10.540 1.392 1.00100.00 N ATOM 2 CA GLY A 1 -13.354 -10.070 0.023 1.00100.00 C ATOM 3 C GLY A 1 -12.857 -11.221 -0.785 1.00100.00 C ATOM 4 O GLY A 1 -13.428 -12.312 -0.746 1.00100.00 O ATOM 0 H1 GLY A 1 -14.292 -9.859 1.860 1.00100.00 H new ATOM 0 H2 GLY A 1 -14.126 -11.468 1.344 1.00100.00 H new ATOM 0 H3 GLY A 1 -12.777 -10.623 1.936 1.00100.00 H new ATOM 0 HA2 GLY A 1 -14.246 -9.644 -0.437 1.00100.00 H new ATOM 0 HA3 GLY A 1 -12.603 -9.280 0.055 1.00100.00 H new ATOM 10 N SER A 2 -11.772 -10.973 -1.554 1.00100.00 N ATOM 11 CA SER A 2 -11.159 -11.980 -2.380 1.00100.00 C ATOM 12 C SER A 2 -10.283 -12.845 -1.506 1.00100.00 C ATOM 13 O SER A 2 -10.008 -12.507 -0.350 1.00100.00 O ATOM 14 CB SER A 2 -10.326 -11.386 -3.541 1.00100.00 C ATOM 15 OG SER A 2 -9.909 -12.410 -4.417 1.00100.00 O ATOM 0 H SER A 2 -11.314 -10.063 -1.603 1.00100.00 H new ATOM 0 HA SER A 2 -11.954 -12.566 -2.842 1.00100.00 H new ATOM 0 HB2 SER A 2 -10.920 -10.652 -4.085 1.00100.00 H new ATOM 0 HB3 SER A 2 -9.457 -10.862 -3.143 1.00100.00 H new ATOM 0 HG SER A 2 -9.385 -12.022 -5.148 1.00100.00 H new ATOM 21 N THR A 3 -9.838 -14.007 -2.050 1.00100.00 N ATOM 22 CA THR A 3 -8.997 -14.934 -1.335 1.00100.00 C ATOM 23 C THR A 3 -7.585 -14.416 -1.486 1.00100.00 C ATOM 24 O THR A 3 -6.761 -14.918 -2.255 1.00100.00 O ATOM 25 CB THR A 3 -9.139 -16.357 -1.836 1.00100.00 C ATOM 26 OG1 THR A 3 -10.494 -16.740 -1.772 1.00100.00 O ATOM 27 CG2 THR A 3 -8.313 -17.311 -0.974 1.00100.00 C ATOM 0 H THR A 3 -10.066 -14.305 -2.998 1.00100.00 H new ATOM 0 HA THR A 3 -9.288 -14.987 -0.286 1.00100.00 H new ATOM 0 HB THR A 3 -8.781 -16.404 -2.865 1.00100.00 H new ATOM 0 HG1 THR A 3 -10.590 -17.660 -2.097 1.00100.00 H new ATOM 0 HG21 THR A 3 -8.426 -18.329 -1.347 1.00100.00 H new ATOM 0 HG22 THR A 3 -7.263 -17.023 -1.017 1.00100.00 H new ATOM 0 HG23 THR A 3 -8.661 -17.262 0.058 1.00100.00 H new ATOM 35 N ALA A 4 -7.329 -13.325 -0.744 1.00100.00 N ATOM 36 CA ALA A 4 -6.078 -12.633 -0.693 1.00100.00 C ATOM 37 C ALA A 4 -5.897 -12.223 0.733 1.00100.00 C ATOM 38 O ALA A 4 -6.861 -12.123 1.503 1.00100.00 O ATOM 39 CB ALA A 4 -6.059 -11.357 -1.558 1.00100.00 C ATOM 0 H ALA A 4 -8.037 -12.901 -0.144 1.00100.00 H new ATOM 0 HA ALA A 4 -5.293 -13.288 -1.071 1.00100.00 H new ATOM 0 HB1 ALA A 4 -5.084 -10.877 -1.477 1.00100.00 H new ATOM 0 HB2 ALA A 4 -6.249 -11.620 -2.599 1.00100.00 H new ATOM 0 HB3 ALA A 4 -6.831 -10.670 -1.211 1.00100.00 H new ATOM 45 N MET A 5 -4.625 -11.977 1.115 1.00100.00 N ATOM 46 CA MET A 5 -4.284 -11.575 2.453 1.00100.00 C ATOM 47 C MET A 5 -4.897 -10.246 2.793 1.00100.00 C ATOM 48 O MET A 5 -5.127 -9.415 1.914 1.00100.00 O ATOM 49 CB MET A 5 -2.762 -11.526 2.726 1.00100.00 C ATOM 50 CG MET A 5 -2.136 -10.419 1.884 1.00100.00 C ATOM 51 SD MET A 5 -0.337 -10.284 2.018 1.00100.00 S ATOM 52 CE MET A 5 0.122 -11.757 1.072 1.00100.00 C ATOM 0 H MET A 5 -3.824 -12.058 0.489 1.00100.00 H new ATOM 0 HA MET A 5 -4.697 -12.352 3.097 1.00100.00 H new ATOM 0 HB2 MET A 5 -2.576 -11.343 3.784 1.00100.00 H new ATOM 0 HB3 MET A 5 -2.306 -12.486 2.483 1.00100.00 H new ATOM 0 HG2 MET A 5 -2.396 -10.586 0.839 1.00100.00 H new ATOM 0 HG3 MET A 5 -2.580 -9.467 2.174 1.00100.00 H new ATOM 0 HE1 MET A 5 1.197 -11.752 0.890 1.00100.00 H new ATOM 0 HE2 MET A 5 -0.146 -12.650 1.636 1.00100.00 H new ATOM 0 HE3 MET A 5 -0.407 -11.757 0.119 1.00100.00 H new ATOM 62 N ALA A 6 -5.400 -10.162 4.044 1.00100.00 N ATOM 63 CA ALA A 6 -6.047 -9.010 4.617 1.00100.00 C ATOM 64 C ALA A 6 -7.270 -8.565 3.849 1.00100.00 C ATOM 65 O ALA A 6 -7.582 -7.372 3.788 1.00100.00 O ATOM 66 CB ALA A 6 -5.066 -7.829 4.830 1.00100.00 C ATOM 0 H ALA A 6 -5.353 -10.945 4.696 1.00100.00 H new ATOM 0 HA ALA A 6 -6.395 -9.337 5.597 1.00100.00 H new ATOM 0 HB1 ALA A 6 -5.602 -6.985 5.264 1.00100.00 H new ATOM 0 HB2 ALA A 6 -4.267 -8.137 5.504 1.00100.00 H new ATOM 0 HB3 ALA A 6 -4.639 -7.534 3.872 1.00100.00 H new ATOM 72 N THR A 7 -8.000 -9.554 3.265 1.00100.00 N ATOM 73 CA THR A 7 -9.214 -9.393 2.496 1.00100.00 C ATOM 74 C THR A 7 -9.112 -8.349 1.414 1.00100.00 C ATOM 75 O THR A 7 -9.962 -7.463 1.298 1.00100.00 O ATOM 76 CB THR A 7 -10.482 -9.256 3.327 1.00100.00 C ATOM 77 OG1 THR A 7 -10.409 -8.099 4.131 1.00100.00 O ATOM 78 CG2 THR A 7 -10.661 -10.485 4.217 1.00100.00 C ATOM 0 H THR A 7 -7.720 -10.532 3.337 1.00100.00 H new ATOM 0 HA THR A 7 -9.320 -10.349 1.984 1.00100.00 H new ATOM 0 HB THR A 7 -11.335 -9.173 2.653 1.00100.00 H new ATOM 0 HG1 THR A 7 -10.349 -7.306 3.558 1.00100.00 H new ATOM 0 HG21 THR A 7 -11.571 -10.377 4.807 1.00100.00 H new ATOM 0 HG22 THR A 7 -10.736 -11.377 3.595 1.00100.00 H new ATOM 0 HG23 THR A 7 -9.804 -10.579 4.884 1.00100.00 H new ATOM 86 N THR A 8 -8.027 -8.427 0.607 1.00100.00 N ATOM 87 CA THR A 8 -7.808 -7.489 -0.468 1.00100.00 C ATOM 88 C THR A 8 -8.815 -7.773 -1.563 1.00100.00 C ATOM 89 O THR A 8 -9.033 -8.922 -1.951 1.00100.00 O ATOM 90 CB THR A 8 -6.388 -7.549 -1.003 1.00100.00 C ATOM 91 OG1 THR A 8 -5.480 -7.410 0.060 1.00100.00 O ATOM 92 CG2 THR A 8 -6.112 -6.451 -2.025 1.00100.00 C ATOM 0 H THR A 8 -7.302 -9.138 0.698 1.00100.00 H new ATOM 0 HA THR A 8 -7.945 -6.477 -0.087 1.00100.00 H new ATOM 0 HB THR A 8 -6.267 -8.513 -1.496 1.00100.00 H new ATOM 0 HG1 THR A 8 -5.483 -8.227 0.602 1.00100.00 H new ATOM 0 HG21 THR A 8 -5.085 -6.534 -2.379 1.00100.00 H new ATOM 0 HG22 THR A 8 -6.796 -6.557 -2.867 1.00100.00 H new ATOM 0 HG23 THR A 8 -6.258 -5.476 -1.560 1.00100.00 H new ATOM 100 N MET A 9 -9.470 -6.692 -2.050 1.00100.00 N ATOM 101 CA MET A 9 -10.463 -6.732 -3.100 1.00100.00 C ATOM 102 C MET A 9 -9.842 -6.527 -4.464 1.00100.00 C ATOM 103 O MET A 9 -10.524 -6.668 -5.481 1.00100.00 O ATOM 104 CB MET A 9 -11.542 -5.643 -2.930 1.00100.00 C ATOM 105 CG MET A 9 -12.622 -6.063 -1.936 1.00100.00 C ATOM 106 SD MET A 9 -12.085 -6.239 -0.219 1.00100.00 S ATOM 107 CE MET A 9 -11.663 -4.516 0.142 1.00100.00 C ATOM 0 H MET A 9 -9.302 -5.749 -1.699 1.00100.00 H new ATOM 0 HA MET A 9 -10.916 -7.721 -3.026 1.00100.00 H new ATOM 0 HB2 MET A 9 -11.075 -4.719 -2.590 1.00100.00 H new ATOM 0 HB3 MET A 9 -12.000 -5.432 -3.896 1.00100.00 H new ATOM 0 HG2 MET A 9 -13.427 -5.329 -1.972 1.00100.00 H new ATOM 0 HG3 MET A 9 -13.042 -7.014 -2.265 1.00100.00 H new ATOM 0 HE1 MET A 9 -12.068 -4.238 1.115 1.00100.00 H new ATOM 0 HE2 MET A 9 -10.579 -4.402 0.154 1.00100.00 H new ATOM 0 HE3 MET A 9 -12.087 -3.869 -0.626 1.00100.00 H new ATOM 117 N GLU A 10 -8.499 -6.341 -4.507 1.00100.00 N ATOM 118 CA GLU A 10 -7.677 -6.117 -5.672 1.00100.00 C ATOM 119 C GLU A 10 -8.084 -4.898 -6.462 1.00100.00 C ATOM 120 O GLU A 10 -8.007 -4.861 -7.692 1.00100.00 O ATOM 121 CB GLU A 10 -7.523 -7.384 -6.552 1.00100.00 C ATOM 122 CG GLU A 10 -7.002 -8.539 -5.695 1.00100.00 C ATOM 123 CD GLU A 10 -6.802 -9.809 -6.514 1.00100.00 C ATOM 124 OE1 GLU A 10 -7.552 -9.982 -7.499 1.00100.00 O1- ATOM 125 OE2 GLU A 10 -5.906 -10.591 -6.131 1.00100.00 O ATOM 0 H GLU A 10 -7.943 -6.348 -3.652 1.00100.00 H new ATOM 0 HA GLU A 10 -6.681 -5.896 -5.289 1.00100.00 H new ATOM 0 HB2 GLU A 10 -8.482 -7.650 -6.996 1.00100.00 H new ATOM 0 HB3 GLU A 10 -6.835 -7.188 -7.374 1.00100.00 H new ATOM 0 HG2 GLU A 10 -6.057 -8.252 -5.234 1.00100.00 H new ATOM 0 HG3 GLU A 10 -7.705 -8.736 -4.885 1.00100.00 H new ATOM 132 N GLN A 11 -8.517 -3.849 -5.724 1.00100.00 N ATOM 133 CA GLN A 11 -8.919 -2.593 -6.295 1.00100.00 C ATOM 134 C GLN A 11 -8.081 -1.463 -5.734 1.00100.00 C ATOM 135 O GLN A 11 -8.517 -0.310 -5.707 1.00100.00 O ATOM 136 CB GLN A 11 -10.442 -2.309 -6.188 1.00100.00 C ATOM 137 CG GLN A 11 -10.947 -2.386 -4.752 1.00100.00 C ATOM 138 CD GLN A 11 -12.437 -2.074 -4.684 1.00100.00 C ATOM 139 OE1 GLN A 11 -12.871 -1.018 -5.134 1.00100.00 O ATOM 140 NE2 GLN A 11 -13.220 -2.994 -4.115 1.00100.00 N ATOM 0 H GLN A 11 -8.589 -3.876 -4.707 1.00100.00 H new ATOM 0 HA GLN A 11 -8.730 -2.663 -7.366 1.00100.00 H new ATOM 0 HB2 GLN A 11 -10.654 -1.319 -6.592 1.00100.00 H new ATOM 0 HB3 GLN A 11 -10.987 -3.027 -6.801 1.00100.00 H new ATOM 0 HG2 GLN A 11 -10.761 -3.382 -4.349 1.00100.00 H new ATOM 0 HG3 GLN A 11 -10.395 -1.682 -4.129 1.00100.00 H new ATOM 0 HE21 GLN A 11 -12.814 -3.857 -3.755 1.00100.00 H new ATOM 0 HE22 GLN A 11 -14.224 -2.833 -4.041 1.00100.00 H new ATOM 149 N GLU A 12 -6.834 -1.785 -5.291 1.00100.00 N ATOM 150 CA GLU A 12 -5.864 -0.866 -4.737 1.00100.00 C ATOM 151 C GLU A 12 -6.347 -0.010 -3.591 1.00100.00 C ATOM 152 O GLU A 12 -6.251 1.220 -3.617 1.00100.00 O ATOM 153 CB GLU A 12 -5.145 -0.029 -5.822 1.00100.00 C ATOM 154 CG GLU A 12 -4.378 -0.931 -6.788 1.00100.00 C ATOM 155 CD GLU A 12 -3.606 -0.121 -7.824 1.00100.00 C ATOM 156 OE1 GLU A 12 -3.700 1.126 -7.772 1.00100.00 O1- ATOM 157 OE2 GLU A 12 -2.929 -0.767 -8.651 1.00100.00 O ATOM 0 H GLU A 12 -6.485 -2.743 -5.323 1.00100.00 H new ATOM 0 HA GLU A 12 -5.127 -1.528 -4.282 1.00100.00 H new ATOM 0 HB2 GLU A 12 -5.875 0.563 -6.373 1.00100.00 H new ATOM 0 HB3 GLU A 12 -4.457 0.672 -5.349 1.00100.00 H new ATOM 0 HG2 GLU A 12 -3.686 -1.559 -6.227 1.00100.00 H new ATOM 0 HG3 GLU A 12 -5.075 -1.599 -7.294 1.00100.00 H new ATOM 164 N ILE A 13 -6.911 -0.680 -2.557 1.00100.00 N ATOM 165 CA ILE A 13 -7.423 0.017 -1.406 1.00100.00 C ATOM 166 C ILE A 13 -6.519 -0.120 -0.210 1.00100.00 C ATOM 167 O ILE A 13 -6.192 -1.218 0.242 1.00100.00 O ATOM 168 CB ILE A 13 -8.853 -0.365 -1.011 1.00100.00 C ATOM 169 CG1 ILE A 13 -9.060 -1.846 -0.645 1.00100.00 C ATOM 170 CG2 ILE A 13 -9.776 0.054 -2.152 1.00100.00 C ATOM 171 CD1 ILE A 13 -8.706 -2.852 -1.743 1.00100.00 C ATOM 0 H ILE A 13 -7.011 -1.694 -2.519 1.00100.00 H new ATOM 0 HA ILE A 13 -7.452 1.059 -1.725 1.00100.00 H new ATOM 0 HB ILE A 13 -9.087 0.163 -0.086 1.00100.00 H new ATOM 0 HG12 ILE A 13 -8.461 -2.071 0.237 1.00100.00 H new ATOM 0 HG13 ILE A 13 -10.104 -1.991 -0.367 1.00100.00 H new ATOM 0 HG21 ILE A 13 -10.805 -0.205 -1.902 1.00100.00 H new ATOM 0 HG22 ILE A 13 -9.700 1.130 -2.305 1.00100.00 H new ATOM 0 HG23 ILE A 13 -9.484 -0.464 -3.065 1.00100.00 H new ATOM 0 HD11 ILE A 13 -8.888 -3.864 -1.382 1.00100.00 H new ATOM 0 HD12 ILE A 13 -9.323 -2.664 -2.622 1.00100.00 H new ATOM 0 HD13 ILE A 13 -7.654 -2.746 -2.009 1.00100.00 H new ATOM 183 N CYS A 14 -6.051 1.052 0.262 1.00100.00 N ATOM 184 CA CYS A 14 -5.195 1.254 1.408 1.00100.00 C ATOM 185 C CYS A 14 -5.213 2.717 1.748 1.00100.00 C ATOM 186 O CYS A 14 -5.892 3.513 1.090 1.00100.00 O ATOM 187 CB CYS A 14 -3.715 0.856 1.240 1.00100.00 C ATOM 188 SG CYS A 14 -3.593 -0.925 1.006 1.00100.00 S ATOM 0 H CYS A 14 -6.288 1.934 -0.192 1.00100.00 H new ATOM 0 HA CYS A 14 -5.600 0.598 2.178 1.00100.00 H new ATOM 0 HB2 CYS A 14 -3.283 1.376 0.385 1.00100.00 H new ATOM 0 HB3 CYS A 14 -3.145 1.158 2.118 1.00100.00 H new ATOM 0 HG CYS A 14 -3.009 -1.459 2.037 1.00100.00 H new ATOM 193 N ALA A 15 -4.498 3.099 2.841 1.00100.00 N ATOM 194 CA ALA A 15 -4.350 4.476 3.261 1.00100.00 C ATOM 195 C ALA A 15 -3.634 5.185 2.129 1.00100.00 C ATOM 196 O ALA A 15 -4.000 6.299 1.751 1.00100.00 O ATOM 197 CB ALA A 15 -3.488 4.617 4.532 1.00100.00 C ATOM 0 H ALA A 15 -4.013 2.436 3.445 1.00100.00 H new ATOM 0 HA ALA A 15 -5.333 4.891 3.486 1.00100.00 H new ATOM 0 HB1 ALA A 15 -3.409 5.670 4.803 1.00100.00 H new ATOM 0 HB2 ALA A 15 -3.952 4.065 5.350 1.00100.00 H new ATOM 0 HB3 ALA A 15 -2.492 4.216 4.343 1.00100.00 H new ATOM 203 N HIS A 16 -2.594 4.514 1.571 1.00100.00 N ATOM 204 CA HIS A 16 -1.823 4.978 0.451 1.00100.00 C ATOM 205 C HIS A 16 -2.438 4.403 -0.812 1.00100.00 C ATOM 206 O HIS A 16 -3.501 3.780 -0.777 1.00100.00 O ATOM 207 CB HIS A 16 -0.309 4.716 0.593 1.00100.00 C ATOM 208 CG HIS A 16 0.270 5.459 1.764 1.00100.00 C ATOM 209 ND1 HIS A 16 0.681 6.771 1.769 1.00100.00 N ATOM 210 CD2 HIS A 16 0.428 4.967 3.029 1.00100.00 C ATOM 211 CE1 HIS A 16 1.092 7.055 3.018 1.00100.00 C ATOM 212 NE2 HIS A 16 0.958 5.989 3.824 1.00100.00 N ATOM 0 H HIS A 16 -2.281 3.608 1.920 1.00100.00 H new ATOM 0 HA HIS A 16 -1.872 6.066 0.402 1.00100.00 H new ATOM 0 HB2 HIS A 16 -0.133 3.647 0.716 1.00100.00 H new ATOM 0 HB3 HIS A 16 0.201 5.020 -0.321 1.00100.00 H new ATOM 0 HD1 HIS A 16 0.675 7.410 0.974 1.00100.00 H new ATOM 0 HD2 HIS A 16 0.187 3.967 3.357 1.00100.00 H new ATOM 0 HE1 HIS A 16 1.479 8.014 3.331 1.00100.00 H new ATOM 220 N SER A 17 -1.787 4.624 -1.973 1.00100.00 N ATOM 221 CA SER A 17 -2.264 4.204 -3.264 1.00100.00 C ATOM 222 C SER A 17 -2.487 2.744 -3.554 1.00100.00 C ATOM 223 O SER A 17 -3.510 2.408 -4.151 1.00100.00 O ATOM 224 CB SER A 17 -1.367 4.771 -4.389 1.00100.00 C ATOM 225 OG SER A 17 -0.056 4.265 -4.259 1.00100.00 O ATOM 0 H SER A 17 -0.894 5.114 -2.016 1.00100.00 H new ATOM 0 HA SER A 17 -3.273 4.616 -3.234 1.00100.00 H new ATOM 0 HB2 SER A 17 -1.776 4.501 -5.363 1.00100.00 H new ATOM 0 HB3 SER A 17 -1.352 5.860 -4.340 1.00100.00 H new ATOM 0 HG SER A 17 0.507 4.626 -4.975 1.00100.00 H new ATOM 231 N MET A 18 -1.560 1.853 -3.140 1.00100.00 N ATOM 232 CA MET A 18 -1.656 0.440 -3.433 1.00100.00 C ATOM 233 C MET A 18 -2.495 -0.420 -2.517 1.00100.00 C ATOM 234 O MET A 18 -3.377 0.091 -1.832 1.00100.00 O ATOM 235 CB MET A 18 -0.276 -0.197 -3.687 1.00100.00 C ATOM 236 CG MET A 18 0.470 0.507 -4.817 1.00100.00 C ATOM 237 SD MET A 18 -0.325 0.305 -6.434 1.00100.00 S ATOM 238 CE MET A 18 -0.239 -1.501 -6.582 1.00100.00 C ATOM 0 H MET A 18 -0.735 2.109 -2.597 1.00100.00 H new ATOM 0 HA MET A 18 -2.238 0.448 -4.355 1.00100.00 H new ATOM 0 HB2 MET A 18 0.319 -0.153 -2.775 1.00100.00 H new ATOM 0 HB3 MET A 18 -0.402 -1.251 -3.935 1.00100.00 H new ATOM 0 HG2 MET A 18 0.545 1.570 -4.587 1.00100.00 H new ATOM 0 HG3 MET A 18 1.487 0.119 -4.869 1.00100.00 H new ATOM 0 HE1 MET A 18 -0.274 -1.782 -7.635 1.00100.00 H new ATOM 0 HE2 MET A 18 0.692 -1.858 -6.142 1.00100.00 H new ATOM 0 HE3 MET A 18 -1.083 -1.950 -6.059 1.00100.00 H new ATOM 248 N THR A 19 -2.516 -1.744 -2.835 1.00100.00 N ATOM 249 CA THR A 19 -3.249 -2.789 -2.150 1.00100.00 C ATOM 250 C THR A 19 -2.650 -3.115 -0.806 1.00100.00 C ATOM 251 O THR A 19 -1.534 -2.697 -0.491 1.00100.00 O ATOM 252 CB THR A 19 -3.300 -4.101 -2.920 1.00100.00 C ATOM 253 OG1 THR A 19 -1.990 -4.564 -3.148 1.00100.00 O ATOM 254 CG2 THR A 19 -4.023 -3.922 -4.253 1.00100.00 C ATOM 0 H THR A 19 -1.983 -2.107 -3.625 1.00100.00 H new ATOM 0 HA THR A 19 -4.253 -2.377 -2.050 1.00100.00 H new ATOM 0 HB THR A 19 -3.850 -4.831 -2.326 1.00100.00 H new ATOM 0 HG1 THR A 19 -1.608 -4.097 -3.920 1.00100.00 H new ATOM 0 HG21 THR A 19 -4.047 -4.873 -4.785 1.00100.00 H new ATOM 0 HG22 THR A 19 -5.043 -3.583 -4.071 1.00100.00 H new ATOM 0 HG23 THR A 19 -3.497 -3.182 -4.856 1.00100.00 H new ATOM 262 N PHE A 20 -3.406 -3.890 0.021 1.00100.00 N ATOM 263 CA PHE A 20 -3.005 -4.310 1.350 1.00100.00 C ATOM 264 C PHE A 20 -1.742 -5.123 1.266 1.00100.00 C ATOM 265 O PHE A 20 -0.842 -4.964 2.089 1.00100.00 O ATOM 266 CB PHE A 20 -4.060 -5.166 2.078 1.00100.00 C ATOM 267 CG PHE A 20 -5.273 -4.346 2.440 1.00100.00 C ATOM 268 CD1 PHE A 20 -5.154 -3.317 3.386 1.00100.00 C ATOM 269 CD2 PHE A 20 -6.505 -4.580 1.815 1.00100.00 C ATOM 270 CE1 PHE A 20 -6.264 -2.527 3.707 1.00100.00 C ATOM 271 CE2 PHE A 20 -7.617 -3.793 2.139 1.00100.00 C ATOM 272 CZ PHE A 20 -7.497 -2.765 3.084 1.00100.00 C ATOM 0 H PHE A 20 -4.328 -4.236 -0.245 1.00100.00 H new ATOM 0 HA PHE A 20 -2.867 -3.391 1.920 1.00100.00 H new ATOM 0 HB2 PHE A 20 -4.358 -5.999 1.442 1.00100.00 H new ATOM 0 HB3 PHE A 20 -3.625 -5.594 2.981 1.00100.00 H new ATOM 0 HD1 PHE A 20 -4.205 -3.134 3.867 1.00100.00 H new ATOM 0 HD2 PHE A 20 -6.597 -5.368 1.083 1.00100.00 H new ATOM 0 HE1 PHE A 20 -6.171 -1.734 4.434 1.00100.00 H new ATOM 0 HE2 PHE A 20 -8.567 -3.978 1.661 1.00100.00 H new ATOM 0 HZ PHE A 20 -8.354 -2.156 3.332 1.00100.00 H new ATOM 282 N GLU A 21 -1.640 -5.983 0.226 1.00100.00 N ATOM 283 CA GLU A 21 -0.507 -6.833 -0.053 1.00100.00 C ATOM 284 C GLU A 21 0.714 -5.978 -0.302 1.00100.00 C ATOM 285 O GLU A 21 1.812 -6.303 0.151 1.00100.00 O ATOM 286 CB GLU A 21 -0.735 -7.660 -1.333 1.00100.00 C ATOM 287 CG GLU A 21 -1.991 -8.520 -1.234 1.00100.00 C ATOM 288 CD GLU A 21 -2.210 -9.335 -2.505 1.00100.00 C ATOM 289 OE1 GLU A 21 -1.810 -8.838 -3.581 1.00100.00 O1- ATOM 290 OE2 GLU A 21 -2.782 -10.438 -2.379 1.00100.00 O ATOM 0 H GLU A 21 -2.388 -6.092 -0.458 1.00100.00 H new ATOM 0 HA GLU A 21 -0.374 -7.493 0.804 1.00100.00 H new ATOM 0 HB2 GLU A 21 -0.819 -6.990 -2.189 1.00100.00 H new ATOM 0 HB3 GLU A 21 0.130 -8.299 -1.512 1.00100.00 H new ATOM 0 HG2 GLU A 21 -1.907 -9.191 -0.379 1.00100.00 H new ATOM 0 HG3 GLU A 21 -2.857 -7.883 -1.055 1.00100.00 H new ATOM 297 N GLU A 22 0.517 -4.841 -1.010 1.00100.00 N ATOM 298 CA GLU A 22 1.546 -3.906 -1.377 1.00100.00 C ATOM 299 C GLU A 22 1.708 -2.789 -0.354 1.00100.00 C ATOM 300 O GLU A 22 2.473 -1.849 -0.596 1.00100.00 O ATOM 301 CB GLU A 22 1.240 -3.291 -2.761 1.00100.00 C ATOM 302 CG GLU A 22 1.072 -4.347 -3.855 1.00100.00 C ATOM 303 CD GLU A 22 2.361 -5.110 -4.114 1.00100.00 C ATOM 304 OE1 GLU A 22 3.238 -4.531 -4.793 1.00100.00 O1- ATOM 305 OE2 GLU A 22 2.441 -6.262 -3.639 1.00100.00 O ATOM 0 H GLU A 22 -0.406 -4.562 -1.342 1.00100.00 H new ATOM 0 HA GLU A 22 2.482 -4.464 -1.413 1.00100.00 H new ATOM 0 HB2 GLU A 22 0.330 -2.695 -2.695 1.00100.00 H new ATOM 0 HB3 GLU A 22 2.047 -2.612 -3.038 1.00100.00 H new ATOM 0 HG2 GLU A 22 0.288 -5.047 -3.565 1.00100.00 H new ATOM 0 HG3 GLU A 22 0.745 -3.865 -4.776 1.00100.00 H new ATOM 312 N CYS A 23 1.039 -2.879 0.839 1.00100.00 N ATOM 313 CA CYS A 23 1.132 -1.860 1.869 1.00100.00 C ATOM 314 C CYS A 23 2.539 -1.610 2.366 1.00100.00 C ATOM 315 O CYS A 23 2.875 -0.426 2.476 1.00100.00 O ATOM 316 CB CYS A 23 0.299 -2.092 3.155 1.00100.00 C ATOM 317 SG CYS A 23 -1.430 -1.662 2.912 1.00100.00 S ATOM 0 H CYS A 23 0.433 -3.662 1.086 1.00100.00 H new ATOM 0 HA CYS A 23 0.727 -1.013 1.315 1.00100.00 H new ATOM 0 HB2 CYS A 23 0.376 -3.137 3.455 1.00100.00 H new ATOM 0 HB3 CYS A 23 0.712 -1.496 3.969 1.00100.00 H new ATOM 0 HG CYS A 23 -1.599 -1.208 1.706 1.00100.00 H new ATOM 322 N PRO A 24 3.415 -2.630 2.671 1.00100.00 N ATOM 323 CA PRO A 24 4.767 -2.366 3.116 1.00100.00 C ATOM 324 C PRO A 24 5.566 -1.602 2.090 1.00100.00 C ATOM 325 O PRO A 24 6.386 -0.771 2.483 1.00100.00 O ATOM 326 CB PRO A 24 5.377 -3.714 3.502 1.00100.00 C ATOM 327 CG PRO A 24 4.564 -4.695 2.656 1.00100.00 C ATOM 328 CD PRO A 24 3.177 -4.057 2.579 1.00100.00 C ATOM 0 HA PRO A 24 4.773 -1.708 3.985 1.00100.00 H new ATOM 0 HB2 PRO A 24 6.441 -3.761 3.269 1.00100.00 H new ATOM 0 HB3 PRO A 24 5.275 -3.916 4.568 1.00100.00 H new ATOM 0 HG2 PRO A 24 5.000 -4.824 1.665 1.00100.00 H new ATOM 0 HG3 PRO A 24 4.524 -5.682 3.117 1.00100.00 H new ATOM 0 HD2 PRO A 24 2.675 -4.314 1.646 1.00100.00 H new ATOM 0 HD3 PRO A 24 2.537 -4.404 3.391 1.00100.00 H new ATOM 336 N LYS A 25 5.333 -1.878 0.784 1.00100.00 N ATOM 337 CA LYS A 25 5.985 -1.235 -0.332 1.00100.00 C ATOM 338 C LYS A 25 5.610 0.221 -0.406 1.00100.00 C ATOM 339 O LYS A 25 6.463 1.071 -0.669 1.00100.00 O ATOM 340 CB LYS A 25 5.656 -1.930 -1.655 1.00100.00 C ATOM 341 CG LYS A 25 6.166 -3.368 -1.616 1.00100.00 C ATOM 342 CD LYS A 25 5.784 -4.064 -2.917 1.00100.00 C ATOM 343 CE LYS A 25 6.265 -5.512 -2.894 1.00100.00 C ATOM 344 NZ LYS A 25 5.850 -6.220 -4.115 1.00100.00 N1+ ATOM 0 H LYS A 25 4.657 -2.584 0.492 1.00100.00 H new ATOM 0 HA LYS A 25 7.060 -1.314 -0.167 1.00100.00 H new ATOM 0 HB2 LYS A 25 4.579 -1.919 -1.826 1.00100.00 H new ATOM 0 HB3 LYS A 25 6.116 -1.392 -2.484 1.00100.00 H new ATOM 0 HG2 LYS A 25 7.248 -3.381 -1.486 1.00100.00 H new ATOM 0 HG3 LYS A 25 5.736 -3.897 -0.765 1.00100.00 H new ATOM 0 HD2 LYS A 25 4.703 -4.033 -3.052 1.00100.00 H new ATOM 0 HD3 LYS A 25 6.226 -3.539 -3.764 1.00100.00 H new ATOM 0 HE2 LYS A 25 7.351 -5.538 -2.805 1.00100.00 H new ATOM 0 HE3 LYS A 25 5.861 -6.020 -2.018 1.00100.00 H new ATOM 0 HZ1 LYS A 25 5.696 -7.225 -3.898 1.00100.00 H new ATOM 0 HZ2 LYS A 25 4.967 -5.804 -4.474 1.00100.00 H new ATOM 0 HZ3 LYS A 25 6.593 -6.132 -4.837 1.00100.00 H new ATOM 358 N CYS A 26 4.317 0.525 -0.128 1.00100.00 N ATOM 359 CA CYS A 26 3.750 1.858 -0.110 1.00100.00 C ATOM 360 C CYS A 26 4.262 2.648 1.066 1.00100.00 C ATOM 361 O CYS A 26 4.060 3.864 1.120 1.00100.00 O ATOM 362 CB CYS A 26 2.224 1.856 0.074 1.00100.00 C ATOM 363 SG CYS A 26 1.473 1.388 -1.485 1.00100.00 S ATOM 0 H CYS A 26 3.630 -0.195 0.096 1.00100.00 H new ATOM 0 HA CYS A 26 4.033 2.288 -1.071 1.00100.00 H new ATOM 0 HB2 CYS A 26 1.937 1.157 0.859 1.00100.00 H new ATOM 0 HB3 CYS A 26 1.877 2.842 0.382 1.00100.00 H new ATOM 0 HG CYS A 26 1.247 2.453 -2.195 1.00100.00 H new ATOM 369 N SER A 27 4.971 1.966 2.011 1.00100.00 N ATOM 370 CA SER A 27 5.501 2.494 3.238 1.00100.00 C ATOM 371 C SER A 27 4.344 2.976 4.075 1.00100.00 C ATOM 372 O SER A 27 4.401 4.004 4.751 1.00100.00 O ATOM 373 CB SER A 27 6.578 3.586 3.009 1.00100.00 C ATOM 374 OG SER A 27 7.635 3.058 2.240 1.00100.00 O ATOM 0 H SER A 27 5.184 0.975 1.900 1.00100.00 H new ATOM 0 HA SER A 27 6.031 1.706 3.773 1.00100.00 H new ATOM 0 HB2 SER A 27 6.138 4.443 2.499 1.00100.00 H new ATOM 0 HB3 SER A 27 6.956 3.944 3.967 1.00100.00 H new ATOM 0 HG SER A 27 8.313 3.751 2.096 1.00100.00 H new ATOM 380 N ALA A 28 3.245 2.174 4.024 1.00100.00 N ATOM 381 CA ALA A 28 2.025 2.405 4.743 1.00100.00 C ATOM 382 C ALA A 28 2.250 2.323 6.212 1.00100.00 C ATOM 383 O ALA A 28 1.702 3.132 6.953 1.00100.00 O ATOM 384 CB ALA A 28 0.893 1.431 4.381 1.00100.00 C ATOM 0 H ALA A 28 3.214 1.329 3.454 1.00100.00 H new ATOM 0 HA ALA A 28 1.713 3.407 4.448 1.00100.00 H new ATOM 0 HB1 ALA A 28 0.005 1.671 4.966 1.00100.00 H new ATOM 0 HB2 ALA A 28 0.662 1.520 3.319 1.00100.00 H new ATOM 0 HB3 ALA A 28 1.207 0.410 4.600 1.00100.00 H new ATOM 390 N LEU A 29 3.076 1.347 6.659 1.00100.00 N ATOM 391 CA LEU A 29 3.391 1.143 8.051 1.00100.00 C ATOM 392 C LEU A 29 4.095 2.367 8.600 1.00100.00 C ATOM 393 O LEU A 29 3.761 2.854 9.682 1.00100.00 O ATOM 394 CB LEU A 29 4.327 -0.072 8.230 1.00100.00 C ATOM 395 CG LEU A 29 3.729 -1.336 7.605 1.00100.00 C ATOM 396 CD1 LEU A 29 4.720 -2.487 7.767 1.00100.00 C ATOM 397 CD2 LEU A 29 2.410 -1.711 8.281 1.00100.00 C ATOM 0 H LEU A 29 3.537 0.683 6.037 1.00100.00 H new ATOM 0 HA LEU A 29 2.457 0.965 8.585 1.00100.00 H new ATOM 0 HB2 LEU A 29 5.293 0.140 7.771 1.00100.00 H new ATOM 0 HB3 LEU A 29 4.508 -0.240 9.292 1.00100.00 H new ATOM 0 HG LEU A 29 3.534 -1.144 6.550 1.00100.00 H new ATOM 0 HD11 LEU A 29 4.303 -3.392 7.325 1.00100.00 H new ATOM 0 HD12 LEU A 29 5.655 -2.236 7.265 1.00100.00 H new ATOM 0 HD13 LEU A 29 4.911 -2.656 8.827 1.00100.00 H new ATOM 0 HD21 LEU A 29 2.007 -2.612 7.818 1.00100.00 H new ATOM 0 HD22 LEU A 29 2.584 -1.895 9.341 1.00100.00 H new ATOM 0 HD23 LEU A 29 1.697 -0.894 8.166 1.00100.00 H new ATOM 409 N GLN A 30 5.108 2.861 7.850 1.00100.00 N ATOM 410 CA GLN A 30 5.904 4.016 8.173 1.00100.00 C ATOM 411 C GLN A 30 5.142 5.308 8.167 1.00100.00 C ATOM 412 O GLN A 30 5.381 6.157 9.028 1.00100.00 O ATOM 413 CB GLN A 30 7.108 4.210 7.232 1.00100.00 C ATOM 414 CG GLN A 30 8.027 2.991 7.225 1.00100.00 C ATOM 415 CD GLN A 30 9.174 3.211 6.248 1.00100.00 C ATOM 416 OE1 GLN A 30 9.155 2.680 5.140 1.00100.00 O ATOM 417 NE2 GLN A 30 10.165 4.010 6.653 1.00100.00 N ATOM 0 H GLN A 30 5.386 2.429 6.969 1.00100.00 H new ATOM 0 HA GLN A 30 6.241 3.793 9.185 1.00100.00 H new ATOM 0 HB2 GLN A 30 6.751 4.401 6.220 1.00100.00 H new ATOM 0 HB3 GLN A 30 7.673 5.089 7.542 1.00100.00 H new ATOM 0 HG2 GLN A 30 8.420 2.815 8.226 1.00100.00 H new ATOM 0 HG3 GLN A 30 7.463 2.102 6.943 1.00100.00 H new ATOM 0 HE21 GLN A 30 10.136 4.428 7.583 1.00100.00 H new ATOM 0 HE22 GLN A 30 10.951 4.202 6.032 1.00100.00 H new ATOM 426 N TYR A 31 4.198 5.464 7.199 1.00100.00 N ATOM 427 CA TYR A 31 3.393 6.647 6.945 1.00100.00 C ATOM 428 C TYR A 31 4.213 7.771 6.346 1.00100.00 C ATOM 429 O TYR A 31 3.748 8.907 6.230 1.00100.00 O ATOM 430 CB TYR A 31 2.567 7.218 8.136 1.00100.00 C ATOM 431 CG TYR A 31 1.593 6.203 8.685 1.00100.00 C ATOM 432 CD1 TYR A 31 0.425 5.906 7.969 1.00100.00 C ATOM 433 CD2 TYR A 31 1.873 5.538 9.887 1.00100.00 C ATOM 434 CE1 TYR A 31 -0.473 4.947 8.455 1.00100.00 C ATOM 435 CE2 TYR A 31 0.979 4.579 10.381 1.00100.00 C ATOM 436 CZ TYR A 31 -0.197 4.279 9.667 1.00100.00 C ATOM 437 OH TYR A 31 -1.067 3.342 10.144 1.00100.00 O ATOM 0 H TYR A 31 3.981 4.710 6.547 1.00100.00 H new ATOM 0 HA TYR A 31 2.658 6.264 6.237 1.00100.00 H new ATOM 0 HB2 TYR A 31 3.245 7.536 8.928 1.00100.00 H new ATOM 0 HB3 TYR A 31 2.022 8.103 7.808 1.00100.00 H new ATOM 0 HD1 TYR A 31 0.217 6.418 7.041 1.00100.00 H new ATOM 0 HD2 TYR A 31 2.777 5.765 10.432 1.00100.00 H new ATOM 0 HE1 TYR A 31 -1.374 4.720 7.904 1.00100.00 H new ATOM 0 HE2 TYR A 31 1.192 4.070 11.309 1.00100.00 H new ATOM 0 HH TYR A 31 -0.726 2.978 10.988 1.00100.00 H new ATOM 447 N ARG A 32 5.459 7.452 5.919 1.00100.00 N ATOM 448 CA ARG A 32 6.363 8.374 5.294 1.00100.00 C ATOM 449 C ARG A 32 6.483 7.790 3.925 1.00100.00 C ATOM 450 O ARG A 32 6.801 6.608 3.775 1.00100.00 O ATOM 451 CB ARG A 32 7.776 8.405 5.916 1.00100.00 C ATOM 452 CG ARG A 32 7.724 8.925 7.352 1.00100.00 C ATOM 453 CD ARG A 32 9.128 8.968 7.959 1.00100.00 C ATOM 454 NE ARG A 32 9.962 10.004 7.340 1.00100.00 N ATOM 455 CZ ARG A 32 11.230 10.252 7.708 1.00100.00 C ATOM 456 NH1 ARG A 32 11.819 9.513 8.658 1.00100.00 N1+ ATOM 457 NH2 ARG A 32 11.916 11.245 7.124 1.00100.00 N ATOM 0 H ARG A 32 5.848 6.514 6.015 1.00100.00 H new ATOM 0 HA ARG A 32 5.994 9.397 5.373 1.00100.00 H new ATOM 0 HB2 ARG A 32 8.207 7.404 5.902 1.00100.00 H new ATOM 0 HB3 ARG A 32 8.428 9.041 5.317 1.00100.00 H new ATOM 0 HG2 ARG A 32 7.284 9.922 7.368 1.00100.00 H new ATOM 0 HG3 ARG A 32 7.081 8.283 7.954 1.00100.00 H new ATOM 0 HD2 ARG A 32 9.054 9.154 9.030 1.00100.00 H new ATOM 0 HD3 ARG A 32 9.606 7.996 7.836 1.00100.00 H new ATOM 0 HE ARG A 32 9.558 10.566 6.591 1.00100.00 H new ATOM 0 HH11 ARG A 32 11.304 8.756 9.107 1.00100.00 H new ATOM 0 HH12 ARG A 32 12.782 9.708 8.932 1.00100.00 H new ATOM 0 HH21 ARG A 32 11.475 11.812 6.400 1.00100.00 H new ATOM 0 HH22 ARG A 32 12.879 11.433 7.404 1.00100.00 H new ATOM 471 N ASN A 33 6.230 8.620 2.894 1.00100.00 N ATOM 472 CA ASN A 33 6.274 8.165 1.531 1.00100.00 C ATOM 473 C ASN A 33 7.665 8.039 1.007 1.00100.00 C ATOM 474 O ASN A 33 8.452 8.983 1.057 1.00100.00 O ATOM 475 CB ASN A 33 5.452 9.055 0.584 1.00100.00 C ATOM 476 CG ASN A 33 3.981 9.002 0.981 1.00100.00 C ATOM 477 OD1 ASN A 33 3.354 7.948 0.896 1.00100.00 O ATOM 478 ND2 ASN A 33 3.434 10.136 1.425 1.00100.00 N ATOM 0 H ASN A 33 5.995 9.607 3.002 1.00100.00 H new ATOM 0 HA ASN A 33 5.824 7.172 1.554 1.00100.00 H new ATOM 0 HB2 ASN A 33 5.814 10.082 0.628 1.00100.00 H new ATOM 0 HB3 ASN A 33 5.574 8.718 -0.445 1.00100.00 H new ATOM 0 HD21 ASN A 33 2.455 10.152 1.712 1.00100.00 H new ATOM 0 HD22 ASN A 33 3.995 10.986 1.478 1.00100.00 H new ATOM 485 N GLY A 34 7.972 6.826 0.486 1.00100.00 N ATOM 486 CA GLY A 34 9.243 6.449 -0.084 1.00100.00 C ATOM 487 C GLY A 34 9.577 7.278 -1.288 1.00100.00 C ATOM 488 O GLY A 34 10.737 7.636 -1.490 1.00100.00 O ATOM 0 H GLY A 34 7.294 6.065 0.461 1.00100.00 H new ATOM 0 HA2 GLY A 34 10.026 6.563 0.665 1.00100.00 H new ATOM 0 HA3 GLY A 34 9.219 5.395 -0.362 1.00100.00 H new ATOM 571 N LYS A 39 12.562 15.922 -0.776 1.00100.00 N ATOM 572 CA LYS A 39 11.387 16.624 -0.358 1.00100.00 C ATOM 573 C LYS A 39 11.907 17.893 0.227 1.00100.00 C ATOM 574 O LYS A 39 12.613 17.899 1.236 1.00100.00 O ATOM 575 CB LYS A 39 10.560 15.829 0.679 1.00100.00 C ATOM 576 CG LYS A 39 9.304 16.589 1.095 1.00100.00 C ATOM 577 CD LYS A 39 8.495 15.715 2.052 1.00100.00 C ATOM 578 CE LYS A 39 7.200 16.429 2.427 1.00100.00 C ATOM 579 NZ LYS A 39 6.357 15.584 3.286 1.00100.00 N1+ ATOM 0 HA LYS A 39 10.702 16.790 -1.190 1.00100.00 H new ATOM 0 HB2 LYS A 39 10.279 14.863 0.259 1.00100.00 H new ATOM 0 HB3 LYS A 39 11.173 15.628 1.558 1.00100.00 H new ATOM 0 HG2 LYS A 39 9.574 17.528 1.578 1.00100.00 H new ATOM 0 HG3 LYS A 39 8.707 16.841 0.218 1.00100.00 H new ATOM 0 HD2 LYS A 39 8.271 14.756 1.584 1.00100.00 H new ATOM 0 HD3 LYS A 39 9.078 15.503 2.948 1.00100.00 H new ATOM 0 HE2 LYS A 39 7.432 17.361 2.943 1.00100.00 H new ATOM 0 HE3 LYS A 39 6.652 16.694 1.522 1.00100.00 H new ATOM 0 HZ1 LYS A 39 5.541 16.135 3.622 1.00100.00 H new ATOM 0 HZ2 LYS A 39 6.020 14.763 2.743 1.00100.00 H new ATOM 0 HZ3 LYS A 39 6.912 15.255 4.102 1.00100.00 H new ATOM 593 N TYR A 40 11.584 19.003 -0.461 1.00100.00 N ATOM 594 CA TYR A 40 11.987 20.328 -0.086 1.00100.00 C ATOM 595 C TYR A 40 11.368 20.801 1.189 1.00100.00 C ATOM 596 O TYR A 40 12.036 21.474 1.975 1.00100.00 O ATOM 597 CB TYR A 40 11.858 21.347 -1.235 1.00100.00 C ATOM 598 CG TYR A 40 12.703 20.973 -2.431 1.00100.00 C ATOM 599 CD1 TYR A 40 12.234 20.027 -3.353 1.00100.00 C ATOM 600 CD2 TYR A 40 13.973 21.545 -2.595 1.00100.00 C ATOM 601 CE1 TYR A 40 13.033 19.647 -4.440 1.00100.00 C ATOM 602 CE2 TYR A 40 14.777 21.174 -3.680 1.00100.00 C ATOM 603 CZ TYR A 40 14.311 20.220 -4.607 1.00100.00 C ATOM 604 OH TYR A 40 15.096 19.844 -5.657 1.00100.00 O ATOM 0 H TYR A 40 11.021 18.979 -1.311 1.00100.00 H new ATOM 0 HA TYR A 40 13.054 20.254 0.124 1.00100.00 H new ATOM 0 HB2 TYR A 40 10.814 21.418 -1.539 1.00100.00 H new ATOM 0 HB3 TYR A 40 12.154 22.333 -0.878 1.00100.00 H new ATOM 0 HD1 TYR A 40 11.255 19.590 -3.225 1.00100.00 H new ATOM 0 HD2 TYR A 40 14.332 22.273 -1.883 1.00100.00 H new ATOM 0 HE1 TYR A 40 12.671 18.917 -5.148 1.00100.00 H new ATOM 0 HE2 TYR A 40 15.753 21.618 -3.806 1.00100.00 H new ATOM 0 HH TYR A 40 15.943 20.335 -5.624 1.00100.00 H new ATOM 614 N ASP A 41 10.078 20.447 1.413 1.00100.00 N ATOM 615 CA ASP A 41 9.333 20.826 2.588 1.00100.00 C ATOM 616 C ASP A 41 9.969 20.293 3.845 1.00100.00 C ATOM 617 O ASP A 41 10.124 21.046 4.809 1.00100.00 O ATOM 618 CB ASP A 41 7.875 20.312 2.553 1.00100.00 C ATOM 619 CG ASP A 41 7.153 20.866 1.332 1.00100.00 C ATOM 620 OD1 ASP A 41 6.986 22.103 1.285 1.00100.00 O ATOM 621 OD2 ASP A 41 6.793 20.044 0.462 1.00100.00 O1- ATOM 0 H ASP A 41 9.539 19.881 0.758 1.00100.00 H new ATOM 0 HA ASP A 41 9.338 21.916 2.591 1.00100.00 H new ATOM 0 HB2 ASP A 41 7.866 19.222 2.527 1.00100.00 H new ATOM 0 HB3 ASP A 41 7.353 20.613 3.461 1.00100.00 H new ATOM 626 N GLU A 42 10.382 18.999 3.857 1.00100.00 N ATOM 627 CA GLU A 42 11.017 18.448 5.030 1.00100.00 C ATOM 628 C GLU A 42 12.500 18.572 4.919 1.00100.00 C ATOM 629 O GLU A 42 13.061 18.552 3.823 1.00100.00 O ATOM 630 CB GLU A 42 10.671 16.992 5.405 1.00100.00 C ATOM 631 CG GLU A 42 9.197 16.829 5.765 1.00100.00 C ATOM 632 CD GLU A 42 8.909 15.388 6.171 1.00100.00 C ATOM 633 OE1 GLU A 42 9.595 14.908 7.100 1.00100.00 O ATOM 634 OE2 GLU A 42 8.012 14.787 5.542 1.00100.00 O1- ATOM 0 H GLU A 42 10.280 18.350 3.076 1.00100.00 H new ATOM 0 HA GLU A 42 10.603 19.050 5.839 1.00100.00 H new ATOM 0 HB2 GLU A 42 10.915 16.335 4.570 1.00100.00 H new ATOM 0 HB3 GLU A 42 11.287 16.679 6.248 1.00100.00 H new ATOM 0 HG2 GLU A 42 8.938 17.503 6.582 1.00100.00 H new ATOM 0 HG3 GLU A 42 8.575 17.106 4.914 1.00100.00 H new ATOM 641 N GLU A 43 13.162 18.730 6.085 1.00100.00 N ATOM 642 CA GLU A 43 14.587 18.886 6.132 1.00100.00 C ATOM 643 C GLU A 43 15.246 17.580 6.435 1.00100.00 C ATOM 644 O GLU A 43 14.846 16.856 7.351 1.00100.00 O ATOM 645 CB GLU A 43 15.068 19.921 7.165 1.00100.00 C ATOM 646 CG GLU A 43 14.514 21.303 6.818 1.00100.00 C ATOM 647 CD GLU A 43 14.976 22.366 7.807 1.00100.00 C ATOM 648 OE1 GLU A 43 15.884 22.056 8.610 1.00100.00 O ATOM 649 OE2 GLU A 43 14.410 23.479 7.742 1.00100.00 O1- ATOM 0 H GLU A 43 12.707 18.750 6.998 1.00100.00 H new ATOM 0 HA GLU A 43 14.869 19.251 5.144 1.00100.00 H new ATOM 0 HB2 GLU A 43 14.741 19.629 8.163 1.00100.00 H new ATOM 0 HB3 GLU A 43 16.157 19.951 7.182 1.00100.00 H new ATOM 0 HG2 GLU A 43 14.832 21.580 5.813 1.00100.00 H new ATOM 0 HG3 GLU A 43 13.425 21.265 6.808 1.00100.00 H new ATOM 656 N TRP A 44 16.286 17.267 5.620 1.00100.00 N ATOM 657 CA TRP A 44 17.120 16.085 5.666 1.00100.00 C ATOM 658 C TRP A 44 16.301 14.815 5.580 1.00100.00 C ATOM 659 O TRP A 44 16.607 13.808 6.222 1.00100.00 O ATOM 660 CB TRP A 44 18.062 16.077 6.907 1.00100.00 C ATOM 661 CG TRP A 44 18.933 17.283 7.018 1.00100.00 C ATOM 662 CD1 TRP A 44 18.642 18.403 7.715 1.00100.00 C ATOM 663 CD2 TRP A 44 20.233 17.521 6.406 1.00100.00 C ATOM 664 NE1 TRP A 44 19.669 19.313 7.580 1.00100.00 N ATOM 665 CE2 TRP A 44 20.680 18.818 6.780 1.00100.00 C ATOM 666 CE3 TRP A 44 21.078 16.770 5.570 1.00100.00 C ATOM 667 CZ2 TRP A 44 21.904 19.341 6.349 1.00100.00 C ATOM 668 CZ3 TRP A 44 22.306 17.283 5.131 1.00100.00 C ATOM 669 CH2 TRP A 44 22.722 18.565 5.519 1.00100.00 C ATOM 0 H TRP A 44 16.566 17.894 4.866 1.00100.00 H new ATOM 0 HA TRP A 44 17.759 16.119 4.784 1.00100.00 H new ATOM 0 HB2 TRP A 44 17.456 15.995 7.809 1.00100.00 H new ATOM 0 HB3 TRP A 44 18.693 15.189 6.865 1.00100.00 H new ATOM 0 HD1 TRP A 44 17.742 18.561 8.290 1.00100.00 H new ATOM 0 HE1 TRP A 44 19.681 20.235 8.016 1.00100.00 H new ATOM 0 HE3 TRP A 44 20.775 15.780 5.261 1.00100.00 H new ATOM 0 HZ2 TRP A 44 22.214 20.330 6.653 1.00100.00 H new ATOM 0 HZ3 TRP A 44 22.937 16.686 4.489 1.00100.00 H new ATOM 0 HH2 TRP A 44 23.671 18.953 5.178 1.00100.00 H new ATOM 680 N TYR A 45 15.236 14.843 4.738 1.00100.00 N ATOM 681 CA TYR A 45 14.334 13.733 4.549 1.00100.00 C ATOM 682 C TYR A 45 15.032 12.507 3.979 1.00100.00 C ATOM 683 O TYR A 45 14.863 11.435 4.573 1.00100.00 O ATOM 684 CB TYR A 45 13.118 14.201 3.694 1.00100.00 C ATOM 685 CG TYR A 45 11.985 13.209 3.603 1.00100.00 C ATOM 686 CD1 TYR A 45 11.108 13.062 4.686 1.00100.00 C ATOM 687 CD2 TYR A 45 11.785 12.469 2.429 1.00100.00 C ATOM 688 CE1 TYR A 45 10.029 12.172 4.603 1.00100.00 C ATOM 689 CE2 TYR A 45 10.707 11.578 2.335 1.00100.00 C ATOM 690 CZ TYR A 45 9.823 11.427 3.424 1.00100.00 C ATOM 691 OH TYR A 45 8.771 10.564 3.341 1.00100.00 O ATOM 0 H TYR A 45 14.997 15.659 4.175 1.00100.00 H new ATOM 0 HA TYR A 45 13.961 13.409 5.521 1.00100.00 H new ATOM 0 HB2 TYR A 45 12.734 15.131 4.113 1.00100.00 H new ATOM 0 HB3 TYR A 45 13.466 14.426 2.686 1.00100.00 H new ATOM 0 HD1 TYR A 45 11.264 13.636 5.587 1.00100.00 H new ATOM 0 HD2 TYR A 45 12.462 12.586 1.596 1.00100.00 H new ATOM 0 HE1 TYR A 45 9.357 12.057 5.440 1.00100.00 H new ATOM 0 HE2 TYR A 45 10.553 11.008 1.431 1.00100.00 H new ATOM 0 HH TYR A 45 8.808 10.084 2.488 1.00100.00 H new ATOM 701 N PRO A 46 15.848 12.591 2.869 1.00100.00 N ATOM 702 CA PRO A 46 16.538 11.433 2.350 1.00100.00 C ATOM 703 C PRO A 46 17.519 10.879 3.329 1.00100.00 C ATOM 704 O PRO A 46 17.629 9.661 3.422 1.00100.00 O ATOM 705 CB PRO A 46 17.165 11.839 1.015 1.00100.00 C ATOM 706 CG PRO A 46 17.291 13.356 1.152 1.00100.00 C ATOM 707 CD PRO A 46 16.131 13.763 2.064 1.00100.00 C ATOM 0 HA PRO A 46 15.842 10.611 2.182 1.00100.00 H new ATOM 0 HB2 PRO A 46 18.134 11.364 0.862 1.00100.00 H new ATOM 0 HB3 PRO A 46 16.536 11.559 0.170 1.00100.00 H new ATOM 0 HG2 PRO A 46 18.252 13.636 1.585 1.00100.00 H new ATOM 0 HG3 PRO A 46 17.223 13.848 0.182 1.00100.00 H new ATOM 0 HD2 PRO A 46 16.402 14.614 2.689 1.00100.00 H new ATOM 0 HD3 PRO A 46 15.259 14.060 1.482 1.00100.00 H new ATOM 715 N GLU A 47 18.204 11.765 4.084 1.00100.00 N ATOM 716 CA GLU A 47 19.183 11.386 5.059 1.00100.00 C ATOM 717 C GLU A 47 18.595 10.582 6.166 1.00100.00 C ATOM 718 O GLU A 47 19.196 9.588 6.572 1.00100.00 O ATOM 719 CB GLU A 47 20.012 12.576 5.574 1.00100.00 C ATOM 720 CG GLU A 47 20.992 13.120 4.533 1.00100.00 C ATOM 721 CD GLU A 47 20.329 14.000 3.480 1.00100.00 C ATOM 722 OE1 GLU A 47 19.166 14.402 3.705 1.00100.00 O ATOM 723 OE2 GLU A 47 21.013 14.277 2.472 1.00100.00 O1- ATOM 0 H GLU A 47 18.071 12.774 4.012 1.00100.00 H new ATOM 0 HA GLU A 47 19.887 10.736 4.540 1.00100.00 H new ATOM 0 HB2 GLU A 47 19.337 13.375 5.882 1.00100.00 H new ATOM 0 HB3 GLU A 47 20.567 12.268 6.460 1.00100.00 H new ATOM 0 HG2 GLU A 47 21.767 13.694 5.040 1.00100.00 H new ATOM 0 HG3 GLU A 47 21.486 12.284 4.038 1.00100.00 H new ATOM 730 N GLU A 48 17.396 10.982 6.658 1.00100.00 N ATOM 731 CA GLU A 48 16.727 10.258 7.707 1.00100.00 C ATOM 732 C GLU A 48 16.354 8.878 7.245 1.00100.00 C ATOM 733 O GLU A 48 16.548 7.915 7.989 1.00100.00 O ATOM 734 CB GLU A 48 15.475 10.962 8.246 1.00100.00 C ATOM 735 CG GLU A 48 15.842 12.230 9.016 1.00100.00 C ATOM 736 CD GLU A 48 14.600 13.009 9.440 1.00100.00 C ATOM 737 OE1 GLU A 48 13.484 12.481 9.235 1.00100.00 O ATOM 738 OE2 GLU A 48 14.791 14.127 9.966 1.00100.00 O1- ATOM 0 H GLU A 48 16.893 11.806 6.329 1.00100.00 H new ATOM 0 HA GLU A 48 17.444 10.206 8.526 1.00100.00 H new ATOM 0 HB2 GLU A 48 14.812 11.215 7.418 1.00100.00 H new ATOM 0 HB3 GLU A 48 14.926 10.283 8.898 1.00100.00 H new ATOM 0 HG2 GLU A 48 16.425 11.965 9.898 1.00100.00 H new ATOM 0 HG3 GLU A 48 16.475 12.863 8.395 1.00100.00 H new ATOM 745 N LEU A 49 15.832 8.760 5.998 1.00100.00 N ATOM 746 CA LEU A 49 15.441 7.492 5.435 1.00100.00 C ATOM 747 C LEU A 49 16.603 6.554 5.225 1.00100.00 C ATOM 748 O LEU A 49 16.493 5.363 5.525 1.00100.00 O ATOM 749 CB LEU A 49 14.686 7.638 4.097 1.00100.00 C ATOM 750 CG LEU A 49 13.357 8.378 4.261 1.00100.00 C ATOM 751 CD1 LEU A 49 12.758 8.639 2.880 1.00100.00 C ATOM 752 CD2 LEU A 49 12.366 7.552 5.084 1.00100.00 C ATOM 0 H LEU A 49 15.680 9.553 5.375 1.00100.00 H new ATOM 0 HA LEU A 49 14.771 7.065 6.181 1.00100.00 H new ATOM 0 HB2 LEU A 49 15.313 8.174 3.385 1.00100.00 H new ATOM 0 HB3 LEU A 49 14.500 6.650 3.677 1.00100.00 H new ATOM 0 HG LEU A 49 13.545 9.317 4.782 1.00100.00 H new ATOM 0 HD11 LEU A 49 11.810 9.166 2.988 1.00100.00 H new ATOM 0 HD12 LEU A 49 13.447 9.247 2.294 1.00100.00 H new ATOM 0 HD13 LEU A 49 12.589 7.690 2.371 1.00100.00 H new ATOM 0 HD21 LEU A 49 11.430 8.102 5.185 1.00100.00 H new ATOM 0 HD22 LEU A 49 12.177 6.603 4.581 1.00100.00 H new ATOM 0 HD23 LEU A 49 12.784 7.362 6.073 1.00100.00 H new ATOM 764 N LEU A 50 17.749 7.084 4.737 1.00100.00 N ATOM 765 CA LEU A 50 18.929 6.301 4.452 1.00100.00 C ATOM 766 C LEU A 50 19.659 5.838 5.675 1.00100.00 C ATOM 767 O LEU A 50 19.971 6.616 6.578 1.00100.00 O ATOM 768 CB LEU A 50 19.948 7.059 3.580 1.00100.00 C ATOM 769 CG LEU A 50 19.399 7.327 2.177 1.00100.00 C ATOM 770 CD1 LEU A 50 20.335 8.298 1.460 1.00100.00 C ATOM 771 CD2 LEU A 50 19.303 6.031 1.374 1.00100.00 C ATOM 0 H LEU A 50 17.860 8.078 4.535 1.00100.00 H new ATOM 0 HA LEU A 50 18.533 5.437 3.918 1.00100.00 H new ATOM 0 HB2 LEU A 50 20.205 8.005 4.058 1.00100.00 H new ATOM 0 HB3 LEU A 50 20.868 6.479 3.507 1.00100.00 H new ATOM 0 HG LEU A 50 18.400 7.753 2.263 1.00100.00 H new ATOM 0 HD11 LEU A 50 19.955 8.497 0.458 1.00100.00 H new ATOM 0 HD12 LEU A 50 20.389 9.232 2.020 1.00100.00 H new ATOM 0 HD13 LEU A 50 21.330 7.859 1.389 1.00100.00 H new ATOM 0 HD21 LEU A 50 18.910 6.247 0.380 1.00100.00 H new ATOM 0 HD22 LEU A 50 20.293 5.585 1.284 1.00100.00 H new ATOM 0 HD23 LEU A 50 18.637 5.335 1.884 1.00100.00 H new ATOM 783 N THR A 51 19.921 4.510 5.711 1.00100.00 N ATOM 784 CA THR A 51 20.626 3.839 6.776 1.00100.00 C ATOM 785 C THR A 51 22.069 4.305 6.835 1.00100.00 C ATOM 786 O THR A 51 22.579 4.617 7.914 1.00100.00 O ATOM 787 CB THR A 51 20.547 2.334 6.591 1.00100.00 C ATOM 788 OG1 THR A 51 19.194 1.933 6.572 1.00100.00 O ATOM 789 CG2 THR A 51 21.263 1.618 7.736 1.00100.00 C ATOM 0 H THR A 51 19.630 3.876 4.967 1.00100.00 H new ATOM 0 HA THR A 51 20.152 4.092 7.724 1.00100.00 H new ATOM 0 HB THR A 51 21.028 2.072 5.649 1.00100.00 H new ATOM 0 HG1 THR A 51 19.142 0.962 6.451 1.00100.00 H new ATOM 0 HG21 THR A 51 21.197 0.540 7.589 1.00100.00 H new ATOM 0 HG22 THR A 51 22.311 1.919 7.755 1.00100.00 H new ATOM 0 HG23 THR A 51 20.792 1.884 8.682 1.00100.00 H new ATOM 797 N ASP A 52 22.728 4.396 5.656 1.00100.00 N ATOM 798 CA ASP A 52 24.103 4.814 5.551 1.00100.00 C ATOM 799 C ASP A 52 24.102 6.084 4.752 1.00100.00 C ATOM 800 O ASP A 52 23.474 6.162 3.693 1.00100.00 O ATOM 801 CB ASP A 52 24.995 3.768 4.837 1.00100.00 C ATOM 802 CG ASP A 52 26.432 4.265 4.739 1.00100.00 C ATOM 803 OD1 ASP A 52 27.087 4.317 5.802 1.00100.00 O ATOM 804 OD2 ASP A 52 26.846 4.592 3.606 1.00100.00 O1- ATOM 0 H ASP A 52 22.298 4.175 4.758 1.00100.00 H new ATOM 0 HA ASP A 52 24.515 4.943 6.552 1.00100.00 H new ATOM 0 HB2 ASP A 52 24.967 2.825 5.383 1.00100.00 H new ATOM 0 HB3 ASP A 52 24.604 3.570 3.839 1.00100.00 H new ATOM 809 N GLY A 53 24.799 7.111 5.278 1.00100.00 N ATOM 810 CA GLY A 53 24.876 8.395 4.644 1.00100.00 C ATOM 811 C GLY A 53 26.156 8.709 3.937 1.00100.00 C ATOM 812 O GLY A 53 26.328 9.864 3.556 1.00100.00 O ATOM 0 H GLY A 53 25.316 7.050 6.155 1.00100.00 H new ATOM 0 HA2 GLY A 53 24.060 8.471 3.925 1.00100.00 H new ATOM 0 HA3 GLY A 53 24.706 9.161 5.401 1.00100.00 H new ATOM 816 N GLU A 54 27.075 7.731 3.732 1.00100.00 N ATOM 817 CA GLU A 54 28.348 7.996 3.091 1.00100.00 C ATOM 818 C GLU A 54 28.219 8.504 1.675 1.00100.00 C ATOM 819 O GLU A 54 28.892 9.472 1.314 1.00100.00 O ATOM 820 CB GLU A 54 29.281 6.763 3.100 1.00100.00 C ATOM 821 CG GLU A 54 30.649 7.113 2.515 1.00100.00 C ATOM 822 CD GLU A 54 31.602 5.924 2.565 1.00100.00 C ATOM 823 OE1 GLU A 54 31.106 4.794 2.764 1.00100.00 O ATOM 824 OE2 GLU A 54 32.817 6.170 2.400 1.00100.00 O1- ATOM 0 H GLU A 54 26.939 6.759 4.008 1.00100.00 H new ATOM 0 HA GLU A 54 28.791 8.788 3.694 1.00100.00 H new ATOM 0 HB2 GLU A 54 29.399 6.398 4.120 1.00100.00 H new ATOM 0 HB3 GLU A 54 28.830 5.956 2.523 1.00100.00 H new ATOM 0 HG2 GLU A 54 30.530 7.442 1.483 1.00100.00 H new ATOM 0 HG3 GLU A 54 31.079 7.948 3.068 1.00100.00 H new ATOM 831 N ASP A 55 27.355 7.873 0.845 1.00100.00 N ATOM 832 CA ASP A 55 27.160 8.290 -0.526 1.00100.00 C ATOM 833 C ASP A 55 26.574 9.673 -0.595 1.00100.00 C ATOM 834 O ASP A 55 27.089 10.539 -1.311 1.00100.00 O ATOM 835 CB ASP A 55 26.190 7.353 -1.283 1.00100.00 C ATOM 836 CG ASP A 55 26.685 5.912 -1.246 1.00100.00 C ATOM 837 OD1 ASP A 55 27.906 5.724 -1.440 1.00100.00 O ATOM 838 OD2 ASP A 55 25.833 5.026 -1.020 1.00100.00 O1- ATOM 0 H ASP A 55 26.789 7.071 1.122 1.00100.00 H new ATOM 0 HA ASP A 55 28.147 8.261 -0.988 1.00100.00 H new ATOM 0 HB2 ASP A 55 25.198 7.412 -0.836 1.00100.00 H new ATOM 0 HB3 ASP A 55 26.094 7.682 -2.318 1.00100.00 H new ATOM 843 N ASP A 56 25.493 9.908 0.189 1.00100.00 N ATOM 844 CA ASP A 56 24.839 11.185 0.224 1.00100.00 C ATOM 845 C ASP A 56 25.348 12.088 1.312 1.00100.00 C ATOM 846 O ASP A 56 24.630 12.442 2.248 1.00100.00 O ATOM 847 CB ASP A 56 23.291 11.096 0.231 1.00100.00 C ATOM 848 CG ASP A 56 22.791 10.358 -1.005 1.00100.00 C ATOM 849 OD1 ASP A 56 23.095 10.843 -2.116 1.00100.00 O ATOM 850 OD2 ASP A 56 22.118 9.322 -0.816 1.00100.00 O1- ATOM 0 H ASP A 56 25.074 9.207 0.800 1.00100.00 H new ATOM 0 HA ASP A 56 25.113 11.651 -0.723 1.00100.00 H new ATOM 0 HB2 ASP A 56 22.955 10.580 1.130 1.00100.00 H new ATOM 0 HB3 ASP A 56 22.864 12.098 0.260 1.00100.00 H new ATOM 855 N VAL A 57 26.639 12.469 1.219 1.00100.00 N ATOM 856 CA VAL A 57 27.197 13.370 2.190 1.00100.00 C ATOM 857 C VAL A 57 28.088 14.307 1.429 1.00100.00 C ATOM 858 O VAL A 57 28.588 13.986 0.343 1.00100.00 O ATOM 859 CB VAL A 57 27.938 12.710 3.367 1.00100.00 C ATOM 860 CG1 VAL A 57 29.311 12.197 2.935 1.00100.00 C ATOM 861 CG2 VAL A 57 28.112 13.689 4.528 1.00100.00 C ATOM 0 H VAL A 57 27.284 12.163 0.491 1.00100.00 H new ATOM 0 HA VAL A 57 26.376 13.885 2.690 1.00100.00 H new ATOM 0 HB VAL A 57 27.329 11.869 3.697 1.00100.00 H new ATOM 0 HG11 VAL A 57 29.812 11.736 3.786 1.00100.00 H new ATOM 0 HG12 VAL A 57 29.191 11.459 2.142 1.00100.00 H new ATOM 0 HG13 VAL A 57 29.912 13.029 2.568 1.00100.00 H new ATOM 0 HG21 VAL A 57 28.638 13.195 5.345 1.00100.00 H new ATOM 0 HG22 VAL A 57 28.689 14.551 4.193 1.00100.00 H new ATOM 0 HG23 VAL A 57 27.133 14.020 4.875 1.00100.00 H new ATOM 871 N PHE A 58 28.259 15.515 2.001 1.00100.00 N ATOM 872 CA PHE A 58 29.094 16.559 1.480 1.00100.00 C ATOM 873 C PHE A 58 30.508 16.090 1.729 1.00100.00 C ATOM 874 O PHE A 58 30.772 15.385 2.706 1.00100.00 O ATOM 875 CB PHE A 58 28.885 17.894 2.226 1.00100.00 C ATOM 876 CG PHE A 58 27.495 18.455 2.041 1.00100.00 C ATOM 877 CD1 PHE A 58 26.426 17.938 2.785 1.00100.00 C ATOM 878 CD2 PHE A 58 27.272 19.477 1.109 1.00100.00 C ATOM 879 CE1 PHE A 58 25.133 18.442 2.594 1.00100.00 C ATOM 880 CE2 PHE A 58 25.979 19.984 0.923 1.00100.00 C ATOM 881 CZ PHE A 58 24.909 19.466 1.664 1.00100.00 C ATOM 0 H PHE A 58 27.792 15.777 2.869 1.00100.00 H new ATOM 0 HA PHE A 58 28.867 16.739 0.429 1.00100.00 H new ATOM 0 HB2 PHE A 58 29.073 17.744 3.289 1.00100.00 H new ATOM 0 HB3 PHE A 58 29.616 18.621 1.872 1.00100.00 H new ATOM 0 HD1 PHE A 58 26.599 17.152 3.505 1.00100.00 H new ATOM 0 HD2 PHE A 58 28.096 19.874 0.534 1.00100.00 H new ATOM 0 HE1 PHE A 58 24.308 18.041 3.164 1.00100.00 H new ATOM 0 HE2 PHE A 58 25.807 20.775 0.208 1.00100.00 H new ATOM 0 HZ PHE A 58 23.912 19.856 1.519 1.00100.00 H new ATOM 891 N ASP A 59 31.454 16.499 0.852 1.00100.00 N ATOM 892 CA ASP A 59 32.836 16.087 0.954 1.00100.00 C ATOM 893 C ASP A 59 33.589 16.450 2.221 1.00100.00 C ATOM 894 O ASP A 59 34.296 15.566 2.714 1.00100.00 O ATOM 895 CB ASP A 59 33.687 16.481 -0.278 1.00100.00 C ATOM 896 CG ASP A 59 33.047 15.982 -1.568 1.00100.00 C ATOM 897 OD1 ASP A 59 32.610 14.811 -1.571 1.00100.00 O ATOM 898 OD2 ASP A 59 33.004 16.783 -2.526 1.00100.00 O1- ATOM 0 H ASP A 59 31.263 17.120 0.066 1.00100.00 H new ATOM 0 HA ASP A 59 32.711 15.005 0.998 1.00100.00 H new ATOM 0 HB2 ASP A 59 33.795 17.565 -0.318 1.00100.00 H new ATOM 0 HB3 ASP A 59 34.689 16.064 -0.180 1.00100.00 H new ATOM 903 N PRO A 60 33.491 17.690 2.809 1.00100.00 N ATOM 904 CA PRO A 60 34.207 18.028 4.020 1.00100.00 C ATOM 905 C PRO A 60 33.852 17.209 5.232 1.00100.00 C ATOM 906 O PRO A 60 34.715 17.091 6.104 1.00100.00 O ATOM 907 CB PRO A 60 33.995 19.527 4.250 1.00100.00 C ATOM 908 CG PRO A 60 32.673 19.787 3.528 1.00100.00 C ATOM 909 CD PRO A 60 32.704 18.815 2.350 1.00100.00 C ATOM 0 HA PRO A 60 35.260 17.784 3.877 1.00100.00 H new ATOM 0 HB2 PRO A 60 33.933 19.770 5.311 1.00100.00 H new ATOM 0 HB3 PRO A 60 34.809 20.121 3.834 1.00100.00 H new ATOM 0 HG2 PRO A 60 31.818 19.600 4.178 1.00100.00 H new ATOM 0 HG3 PRO A 60 32.598 20.821 3.192 1.00100.00 H new ATOM 0 HD2 PRO A 60 31.698 18.504 2.069 1.00100.00 H new ATOM 0 HD3 PRO A 60 33.152 19.276 1.470 1.00100.00 H new ATOM 917 N ASP A 61 32.621 16.650 5.316 1.00100.00 N ATOM 918 CA ASP A 61 32.248 15.879 6.473 1.00100.00 C ATOM 919 C ASP A 61 32.074 14.443 6.106 1.00100.00 C ATOM 920 O ASP A 61 31.308 14.114 5.198 1.00100.00 O ATOM 921 CB ASP A 61 30.919 16.335 7.126 1.00100.00 C ATOM 922 CG ASP A 61 30.998 17.795 7.551 1.00100.00 C ATOM 923 OD1 ASP A 61 31.927 18.111 8.326 1.00100.00 O ATOM 924 OD2 ASP A 61 30.131 18.568 7.091 1.00100.00 O1- ATOM 0 H ASP A 61 31.899 16.729 4.600 1.00100.00 H new ATOM 0 HA ASP A 61 33.059 16.029 7.185 1.00100.00 H new ATOM 0 HB2 ASP A 61 30.098 16.201 6.422 1.00100.00 H new ATOM 0 HB3 ASP A 61 30.701 15.711 7.993 1.00100.00 H new ATOM 929 N LEU A 62 32.814 13.553 6.806 1.00100.00 N ATOM 930 CA LEU A 62 32.710 12.140 6.565 1.00100.00 C ATOM 931 C LEU A 62 32.122 11.526 7.795 1.00100.00 C ATOM 932 O LEU A 62 32.689 11.592 8.891 1.00100.00 O ATOM 933 CB LEU A 62 34.037 11.451 6.170 1.00100.00 C ATOM 934 CG LEU A 62 34.623 12.085 4.904 1.00100.00 C ATOM 935 CD1 LEU A 62 35.965 11.426 4.589 1.00100.00 C ATOM 936 CD2 LEU A 62 33.690 11.905 3.706 1.00100.00 C ATOM 0 H LEU A 62 33.480 13.811 7.534 1.00100.00 H new ATOM 0 HA LEU A 62 32.073 11.989 5.693 1.00100.00 H new ATOM 0 HB2 LEU A 62 34.752 11.533 6.988 1.00100.00 H new ATOM 0 HB3 LEU A 62 33.864 10.388 6.003 1.00100.00 H new ATOM 0 HG LEU A 62 34.750 13.152 5.085 1.00100.00 H new ATOM 0 HD11 LEU A 62 36.387 11.873 3.689 1.00100.00 H new ATOM 0 HD12 LEU A 62 36.649 11.576 5.424 1.00100.00 H new ATOM 0 HD13 LEU A 62 35.817 10.358 4.429 1.00100.00 H new ATOM 0 HD21 LEU A 62 34.136 12.366 2.825 1.00100.00 H new ATOM 0 HD22 LEU A 62 33.537 10.842 3.521 1.00100.00 H new ATOM 0 HD23 LEU A 62 32.731 12.378 3.917 1.00100.00 H new ATOM 948 N ASP A 63 30.944 10.896 7.588 1.00100.00 N ATOM 949 CA ASP A 63 30.151 10.252 8.604 1.00100.00 C ATOM 950 C ASP A 63 30.857 9.118 9.271 1.00100.00 C ATOM 951 O ASP A 63 30.779 8.984 10.491 1.00100.00 O ATOM 952 CB ASP A 63 28.821 9.683 8.057 1.00100.00 C ATOM 953 CG ASP A 63 27.806 10.770 7.712 1.00100.00 C ATOM 954 OD1 ASP A 63 28.017 11.923 8.147 1.00100.00 O ATOM 955 OD2 ASP A 63 26.822 10.419 7.024 1.00100.00 O1- ATOM 0 H ASP A 63 30.521 10.832 6.662 1.00100.00 H new ATOM 0 HA ASP A 63 29.960 11.050 9.322 1.00100.00 H new ATOM 0 HB2 ASP A 63 29.025 9.088 7.167 1.00100.00 H new ATOM 0 HB3 ASP A 63 28.388 9.010 8.797 1.00100.00 H new ATOM 960 N MET A 64 31.561 8.278 8.480 1.00100.00 N ATOM 961 CA MET A 64 32.280 7.139 8.996 1.00100.00 C ATOM 962 C MET A 64 33.382 7.543 9.934 1.00100.00 C ATOM 963 O MET A 64 33.497 6.983 11.025 1.00100.00 O ATOM 964 CB MET A 64 32.889 6.264 7.885 1.00100.00 C ATOM 965 CG MET A 64 31.778 5.725 6.985 1.00100.00 C ATOM 966 SD MET A 64 32.365 4.677 5.630 1.00100.00 S ATOM 967 CE MET A 64 33.063 3.310 6.589 1.00100.00 C ATOM 0 H MET A 64 31.634 8.389 7.469 1.00100.00 H new ATOM 0 HA MET A 64 31.532 6.558 9.536 1.00100.00 H new ATOM 0 HB2 MET A 64 33.596 6.848 7.296 1.00100.00 H new ATOM 0 HB3 MET A 64 33.447 5.437 8.325 1.00100.00 H new ATOM 0 HG2 MET A 64 31.077 5.154 7.594 1.00100.00 H new ATOM 0 HG3 MET A 64 31.225 6.566 6.566 1.00100.00 H new ATOM 0 HE1 MET A 64 33.197 2.443 5.942 1.00100.00 H new ATOM 0 HE2 MET A 64 34.027 3.609 7.000 1.00100.00 H new ATOM 0 HE3 MET A 64 32.385 3.054 7.403 1.00100.00 H new ATOM 977 N GLU A 65 34.148 8.594 9.560 1.00100.00 N ATOM 978 CA GLU A 65 35.239 9.086 10.353 1.00100.00 C ATOM 979 C GLU A 65 34.842 9.683 11.668 1.00100.00 C ATOM 980 O GLU A 65 35.496 9.399 12.674 1.00100.00 O ATOM 981 CB GLU A 65 36.109 10.131 9.633 1.00100.00 C ATOM 982 CG GLU A 65 36.700 9.536 8.356 1.00100.00 C ATOM 983 CD GLU A 65 37.642 10.515 7.666 1.00100.00 C ATOM 984 OE1 GLU A 65 37.541 11.725 7.968 1.00100.00 O ATOM 985 OE2 GLU A 65 38.447 10.033 6.839 1.00100.00 O1- ATOM 0 H GLU A 65 34.005 9.109 8.691 1.00100.00 H new ATOM 0 HA GLU A 65 35.809 8.174 10.530 1.00100.00 H new ATOM 0 HB2 GLU A 65 35.510 11.009 9.391 1.00100.00 H new ATOM 0 HB3 GLU A 65 36.910 10.464 10.292 1.00100.00 H new ATOM 0 HG2 GLU A 65 37.239 8.619 8.596 1.00100.00 H new ATOM 0 HG3 GLU A 65 35.895 9.263 7.674 1.00100.00 H new ATOM 992 N VAL A 66 33.746 10.482 11.698 1.00100.00 N ATOM 993 CA VAL A 66 33.360 11.138 12.925 1.00100.00 C ATOM 994 C VAL A 66 32.109 10.508 13.473 1.00100.00 C ATOM 995 O VAL A 66 31.090 10.398 12.794 1.00100.00 O ATOM 996 CB VAL A 66 33.158 12.644 12.730 1.00100.00 C ATOM 997 CG1 VAL A 66 32.816 13.315 14.060 1.00100.00 C ATOM 998 CG2 VAL A 66 34.434 13.267 12.167 1.00100.00 C ATOM 0 H VAL A 66 33.142 10.671 10.898 1.00100.00 H new ATOM 0 HA VAL A 66 34.173 11.010 13.640 1.00100.00 H new ATOM 0 HB VAL A 66 32.334 12.795 12.033 1.00100.00 H new ATOM 0 HG11 VAL A 66 32.676 14.384 13.903 1.00100.00 H new ATOM 0 HG12 VAL A 66 31.898 12.884 14.460 1.00100.00 H new ATOM 0 HG13 VAL A 66 33.630 13.156 14.768 1.00100.00 H new ATOM 0 HG21 VAL A 66 34.286 14.338 12.030 1.00100.00 H new ATOM 0 HG22 VAL A 66 35.257 13.100 12.862 1.00100.00 H new ATOM 0 HG23 VAL A 66 34.670 12.808 11.207 1.00100.00 H new ATOM 1008 N VAL A 67 32.201 10.065 14.747 1.00100.00 N ATOM 1009 CA VAL A 67 31.137 9.447 15.508 1.00100.00 C ATOM 1010 C VAL A 67 30.023 10.451 15.728 1.00100.00 C ATOM 1011 O VAL A 67 28.844 10.114 15.602 1.00100.00 O ATOM 1012 CB VAL A 67 31.652 8.898 16.837 1.00100.00 C ATOM 1013 CG1 VAL A 67 30.506 8.258 17.621 1.00100.00 C ATOM 1014 CG2 VAL A 67 32.734 7.848 16.584 1.00100.00 C ATOM 0 H VAL A 67 33.067 10.141 15.281 1.00100.00 H new ATOM 0 HA VAL A 67 30.746 8.602 14.942 1.00100.00 H new ATOM 0 HB VAL A 67 32.071 9.722 17.415 1.00100.00 H new ATOM 0 HG11 VAL A 67 30.884 7.870 18.567 1.00100.00 H new ATOM 0 HG12 VAL A 67 29.737 9.005 17.817 1.00100.00 H new ATOM 0 HG13 VAL A 67 30.078 7.442 17.039 1.00100.00 H new ATOM 0 HG21 VAL A 67 33.096 7.462 17.537 1.00100.00 H new ATOM 0 HG22 VAL A 67 32.317 7.031 15.996 1.00100.00 H new ATOM 0 HG23 VAL A 67 33.561 8.302 16.039 1.00100.00 H new ATOM 1024 N PHE A 68 30.388 11.718 16.047 1.00100.00 N ATOM 1025 CA PHE A 68 29.453 12.788 16.292 1.00100.00 C ATOM 1026 C PHE A 68 28.762 13.203 15.030 1.00100.00 C ATOM 1027 O PHE A 68 29.373 13.249 13.962 1.00100.00 O ATOM 1028 CB PHE A 68 30.105 14.063 16.863 1.00100.00 C ATOM 1029 CG PHE A 68 30.760 13.834 18.204 1.00100.00 C ATOM 1030 CD1 PHE A 68 32.103 13.441 18.272 1.00100.00 C ATOM 1031 CD2 PHE A 68 30.018 13.998 19.382 1.00100.00 C ATOM 1032 CE1 PHE A 68 32.706 13.215 19.516 1.00100.00 C ATOM 1033 CE2 PHE A 68 30.621 13.773 20.626 1.00100.00 C ATOM 1034 CZ PHE A 68 31.965 13.382 20.694 1.00100.00 C ATOM 0 H PHE A 68 31.363 12.005 16.137 1.00100.00 H new ATOM 0 HA PHE A 68 28.758 12.376 17.024 1.00100.00 H new ATOM 0 HB2 PHE A 68 30.850 14.432 16.158 1.00100.00 H new ATOM 0 HB3 PHE A 68 29.347 14.840 16.962 1.00100.00 H new ATOM 0 HD1 PHE A 68 32.674 13.312 17.364 1.00100.00 H new ATOM 0 HD2 PHE A 68 28.982 14.298 19.330 1.00100.00 H new ATOM 0 HE1 PHE A 68 33.741 12.912 19.567 1.00100.00 H new ATOM 0 HE2 PHE A 68 30.050 13.901 21.534 1.00100.00 H new ATOM 0 HZ PHE A 68 32.430 13.209 21.654 1.00100.00 H new ATOM 1044 N GLU A 69 27.447 13.505 15.161 1.00100.00 N ATOM 1045 CA GLU A 69 26.562 13.939 14.105 1.00100.00 C ATOM 1046 C GLU A 69 26.542 13.030 12.902 1.00100.00 C ATOM 1047 O GLU A 69 26.544 13.491 11.756 1.00100.00 O ATOM 1048 CB GLU A 69 26.781 15.414 13.668 1.00100.00 C ATOM 1049 CG GLU A 69 26.643 16.351 14.866 1.00100.00 C ATOM 1050 CD GLU A 69 26.831 17.800 14.441 1.00100.00 C ATOM 1051 OE1 GLU A 69 27.981 18.145 14.093 1.00100.00 O ATOM 1052 OE2 GLU A 69 25.821 18.536 14.469 1.00100.00 O1- ATOM 0 H GLU A 69 26.972 13.442 16.061 1.00100.00 H new ATOM 0 HA GLU A 69 25.577 13.878 14.568 1.00100.00 H new ATOM 0 HB2 GLU A 69 27.770 15.525 13.224 1.00100.00 H new ATOM 0 HB3 GLU A 69 26.055 15.684 12.901 1.00100.00 H new ATOM 0 HG2 GLU A 69 25.661 16.225 15.321 1.00100.00 H new ATOM 0 HG3 GLU A 69 27.381 16.091 15.624 1.00100.00 H new ATOM 1059 N THR A 70 26.516 11.697 13.141 1.00100.00 N ATOM 1060 CA THR A 70 26.471 10.742 12.063 1.00100.00 C ATOM 1061 C THR A 70 25.043 10.743 11.593 1.00100.00 C ATOM 1062 O THR A 70 24.108 10.650 12.394 1.00100.00 O ATOM 1063 CB THR A 70 26.911 9.352 12.467 1.00100.00 C ATOM 1064 OG1 THR A 70 28.271 9.391 12.841 1.00100.00 O ATOM 1065 CG2 THR A 70 26.731 8.372 11.312 1.00100.00 C ATOM 0 H THR A 70 26.526 11.283 14.073 1.00100.00 H new ATOM 0 HA THR A 70 27.172 11.027 11.279 1.00100.00 H new ATOM 0 HB THR A 70 26.299 9.017 13.304 1.00100.00 H new ATOM 0 HG1 THR A 70 28.344 9.645 13.785 1.00100.00 H new ATOM 0 HG21 THR A 70 27.053 7.379 11.624 1.00100.00 H new ATOM 0 HG22 THR A 70 25.680 8.339 11.024 1.00100.00 H new ATOM 0 HG23 THR A 70 27.330 8.698 10.462 1.00100.00 H new ATOM 1073 N GLN A 71 24.871 10.886 10.260 1.00100.00 N ATOM 1074 CA GLN A 71 23.579 10.925 9.632 1.00100.00 C ATOM 1075 C GLN A 71 23.044 9.491 9.546 1.00100.00 C ATOM 1076 O GLN A 71 21.872 9.286 9.956 1.00100.00 O ATOM 1077 CB GLN A 71 23.600 11.475 8.187 1.00100.00 C ATOM 1078 CG GLN A 71 24.356 12.796 8.056 1.00100.00 C ATOM 1079 CD GLN A 71 24.406 13.235 6.595 1.00100.00 C ATOM 1080 OE1 GLN A 71 23.872 14.284 6.243 1.00100.00 O ATOM 1081 NE2 GLN A 71 25.044 12.430 5.741 1.00100.00 N ATOM 1082 OXT GLN A 71 23.813 8.626 9.074 1.00100.00 O1- ATOM 0 H GLN A 71 25.647 10.976 9.605 1.00100.00 H new ATOM 0 HA GLN A 71 22.962 11.589 10.238 1.00100.00 H new ATOM 0 HB2 GLN A 71 24.058 10.735 7.530 1.00100.00 H new ATOM 0 HB3 GLN A 71 22.575 11.615 7.844 1.00100.00 H new ATOM 0 HG2 GLN A 71 23.868 13.563 8.657 1.00100.00 H new ATOM 0 HG3 GLN A 71 25.368 12.683 8.444 1.00100.00 H new ATOM 0 HE21 GLN A 71 25.473 11.568 6.077 1.00100.00 H new ATOM 0 HE22 GLN A 71 25.102 12.677 4.753 1.00100.00 H new