USER MOD reduce.3.24.130724 H: found=0, std=0, add=310, rem=0, adj=11 USER MOD reduce.3.24.130724 removed 310 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 Single : A 1 ASP N :NH3+ 139:sc= 1.25 (180deg=0.0968) USER MOD Single : A 2 LYS NZ :NH3+ 165:sc= -0.0077 (180deg=-0.215) USER MOD Single : A 6 SER OG : rot 45:sc= 1.27 USER MOD Single : A 13 ASN : amide:sc=-0.00462 X(o=-0.0046,f=0) USER MOD Single : A 14 TYR OH : rot 180:sc= 0 USER MOD Single : A 15 THR OG1 : rot -150:sc= 0 USER MOD Single : A 16 SER OG : rot 180:sc= 0 USER MOD Single : A 17 ASN : amide:sc= -1.47! K(o=-1.5!,f=-0.57) USER MOD Single : A 23 LYS NZ :NH3+ -108:sc= -0.0404 (180deg=-0.471) USER MOD Single : A 27 TYR OH : rot 180:sc= -0.241 USER MOD Single : A 28 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 31 HIS : no HE2:sc= -0.416 K(o=-0.42,f=-1.7) USER MOD Single : A 34 SER OG : rot 180:sc= 0.255 USER MOD Single : A 37 ASN : amide:sc= -1.31 K(o=-1.3,f=-6.3!) USER MOD Single : A 39 ASN : amide:sc= -0.41 K(o=-0.41,f=-2.2!) USER MOD Single : A 44 THR OG1 : rot -36:sc= 0.345 USER MOD ----------------------------------------------------------------- ATOM 1 N ASP A 1 -0.639 11.367 0.003 1.00 0.00 N ATOM 2 CA ASP A 1 -0.419 9.933 -0.304 1.00 0.00 C ATOM 3 C ASP A 1 0.997 9.517 0.057 1.00 0.00 C ATOM 4 O ASP A 1 1.884 10.361 0.178 1.00 0.00 O ATOM 5 CB ASP A 1 -0.677 9.685 -1.796 1.00 0.00 C ATOM 6 CG ASP A 1 0.118 10.600 -2.712 1.00 0.00 C ATOM 7 OD1 ASP A 1 1.359 10.654 -2.599 1.00 0.00 O ATOM 8 OD2 ASP A 1 -0.506 11.266 -3.564 1.00 0.00 O ATOM 0 H1 ASP A 1 -1.189 11.806 -0.763 1.00 0.00 H new ATOM 0 H2 ASP A 1 -1.161 11.454 0.898 1.00 0.00 H new ATOM 0 H3 ASP A 1 0.279 11.848 0.089 1.00 0.00 H new ATOM 0 HA ASP A 1 -1.111 9.335 0.289 1.00 0.00 H new ATOM 0 HB2 ASP A 1 -0.433 8.649 -2.031 1.00 0.00 H new ATOM 0 HB3 ASP A 1 -1.740 9.816 -1.999 1.00 0.00 H new ATOM 15 N LYS A 2 1.211 8.220 0.227 1.00 0.00 N ATOM 16 CA LYS A 2 2.530 7.711 0.565 1.00 0.00 C ATOM 17 C LYS A 2 2.696 6.297 0.033 1.00 0.00 C ATOM 18 O LYS A 2 1.963 5.390 0.422 1.00 0.00 O ATOM 19 CB LYS A 2 2.745 7.718 2.080 1.00 0.00 C ATOM 20 CG LYS A 2 4.205 7.613 2.480 1.00 0.00 C ATOM 21 CD LYS A 2 4.961 8.885 2.134 1.00 0.00 C ATOM 22 CE LYS A 2 6.459 8.721 2.319 1.00 0.00 C ATOM 23 NZ LYS A 2 7.041 7.777 1.328 1.00 0.00 N ATOM 0 H LYS A 2 0.490 7.504 0.137 1.00 0.00 H new ATOM 0 HA LYS A 2 3.273 8.362 0.104 1.00 0.00 H new ATOM 0 HB2 LYS A 2 2.327 8.635 2.495 1.00 0.00 H new ATOM 0 HB3 LYS A 2 2.194 6.888 2.522 1.00 0.00 H new ATOM 0 HG2 LYS A 2 4.279 7.422 3.551 1.00 0.00 H new ATOM 0 HG3 LYS A 2 4.664 6.764 1.973 1.00 0.00 H new ATOM 0 HD2 LYS A 2 4.751 9.163 1.101 1.00 0.00 H new ATOM 0 HD3 LYS A 2 4.605 9.701 2.762 1.00 0.00 H new ATOM 0 HE2 LYS A 2 6.945 9.692 2.224 1.00 0.00 H new ATOM 0 HE3 LYS A 2 6.663 8.360 3.327 1.00 0.00 H new ATOM 0 HZ1 LYS A 2 8.076 7.881 1.315 1.00 0.00 H new ATOM 0 HZ2 LYS A 2 6.794 6.802 1.591 1.00 0.00 H new ATOM 0 HZ3 LYS A 2 6.660 7.987 0.383 1.00 0.00 H new ATOM 37 N LEU A 3 3.661 6.118 -0.850 1.00 0.00 N ATOM 38 CA LEU A 3 3.933 4.818 -1.433 1.00 0.00 C ATOM 39 C LEU A 3 4.861 4.038 -0.517 1.00 0.00 C ATOM 40 O LEU A 3 5.969 4.486 -0.218 1.00 0.00 O ATOM 41 CB LEU A 3 4.560 4.997 -2.828 1.00 0.00 C ATOM 42 CG LEU A 3 4.724 3.728 -3.683 1.00 0.00 C ATOM 43 CD1 LEU A 3 5.924 2.910 -3.243 1.00 0.00 C ATOM 44 CD2 LEU A 3 3.462 2.886 -3.645 1.00 0.00 C ATOM 0 H LEU A 3 4.274 6.863 -1.181 1.00 0.00 H new ATOM 0 HA LEU A 3 3.004 4.259 -1.544 1.00 0.00 H new ATOM 0 HB2 LEU A 3 3.949 5.706 -3.386 1.00 0.00 H new ATOM 0 HB3 LEU A 3 5.543 5.452 -2.703 1.00 0.00 H new ATOM 0 HG LEU A 3 4.898 4.046 -4.711 1.00 0.00 H new ATOM 0 HD11 LEU A 3 6.008 2.022 -3.869 1.00 0.00 H new ATOM 0 HD12 LEU A 3 6.829 3.510 -3.341 1.00 0.00 H new ATOM 0 HD13 LEU A 3 5.798 2.610 -2.203 1.00 0.00 H new ATOM 0 HD21 LEU A 3 3.601 1.994 -4.256 1.00 0.00 H new ATOM 0 HD22 LEU A 3 3.252 2.592 -2.617 1.00 0.00 H new ATOM 0 HD23 LEU A 3 2.626 3.466 -4.035 1.00 0.00 H new ATOM 56 N ILE A 4 4.416 2.879 -0.069 1.00 0.00 N ATOM 57 CA ILE A 4 5.234 2.061 0.811 1.00 0.00 C ATOM 58 C ILE A 4 5.707 0.802 0.103 1.00 0.00 C ATOM 59 O ILE A 4 6.721 0.214 0.481 1.00 0.00 O ATOM 60 CB ILE A 4 4.507 1.675 2.115 1.00 0.00 C ATOM 61 CG1 ILE A 4 3.210 0.918 1.816 1.00 0.00 C ATOM 62 CG2 ILE A 4 4.232 2.918 2.949 1.00 0.00 C ATOM 63 CD1 ILE A 4 2.575 0.296 3.042 1.00 0.00 C ATOM 0 H ILE A 4 3.503 2.485 -0.296 1.00 0.00 H new ATOM 0 HA ILE A 4 6.094 2.675 1.079 1.00 0.00 H new ATOM 0 HB ILE A 4 5.153 1.010 2.688 1.00 0.00 H new ATOM 0 HG12 ILE A 4 2.497 1.602 1.356 1.00 0.00 H new ATOM 0 HG13 ILE A 4 3.416 0.135 1.087 1.00 0.00 H new ATOM 0 HG21 ILE A 4 3.718 2.634 3.867 1.00 0.00 H new ATOM 0 HG22 ILE A 4 5.175 3.406 3.197 1.00 0.00 H new ATOM 0 HG23 ILE A 4 3.606 3.606 2.381 1.00 0.00 H new ATOM 0 HD11 ILE A 4 1.661 -0.223 2.754 1.00 0.00 H new ATOM 0 HD12 ILE A 4 3.270 -0.414 3.491 1.00 0.00 H new ATOM 0 HD13 ILE A 4 2.337 1.077 3.764 1.00 0.00 H new ATOM 75 N GLY A 5 4.977 0.391 -0.924 1.00 0.00 N ATOM 76 CA GLY A 5 5.357 -0.794 -1.657 1.00 0.00 C ATOM 77 C GLY A 5 4.295 -1.254 -2.625 1.00 0.00 C ATOM 78 O GLY A 5 3.563 -0.440 -3.194 1.00 0.00 O ATOM 0 H GLY A 5 4.133 0.856 -1.260 1.00 0.00 H new ATOM 0 HA2 GLY A 5 6.279 -0.596 -2.204 1.00 0.00 H new ATOM 0 HA3 GLY A 5 5.571 -1.597 -0.952 1.00 0.00 H new ATOM 82 N SER A 6 4.210 -2.558 -2.814 1.00 0.00 N ATOM 83 CA SER A 6 3.246 -3.138 -3.725 1.00 0.00 C ATOM 84 C SER A 6 2.500 -4.290 -3.062 1.00 0.00 C ATOM 85 O SER A 6 3.104 -5.142 -2.414 1.00 0.00 O ATOM 86 CB SER A 6 3.971 -3.628 -4.982 1.00 0.00 C ATOM 87 OG SER A 6 3.075 -4.239 -5.893 1.00 0.00 O ATOM 0 H SER A 6 4.804 -3.240 -2.342 1.00 0.00 H new ATOM 0 HA SER A 6 2.514 -2.378 -3.999 1.00 0.00 H new ATOM 0 HB2 SER A 6 4.468 -2.788 -5.467 1.00 0.00 H new ATOM 0 HB3 SER A 6 4.748 -4.339 -4.701 1.00 0.00 H new ATOM 0 HG SER A 6 2.269 -3.688 -5.979 1.00 0.00 H new ATOM 93 N CYS A 7 1.183 -4.325 -3.240 1.00 0.00 N ATOM 94 CA CYS A 7 0.360 -5.387 -2.669 1.00 0.00 C ATOM 95 C CYS A 7 0.355 -6.609 -3.585 1.00 0.00 C ATOM 96 O CYS A 7 -0.621 -7.361 -3.648 1.00 0.00 O ATOM 97 CB CYS A 7 -1.071 -4.888 -2.443 1.00 0.00 C ATOM 98 SG CYS A 7 -1.945 -4.368 -3.959 1.00 0.00 S ATOM 0 H CYS A 7 0.662 -3.630 -3.775 1.00 0.00 H new ATOM 0 HA CYS A 7 0.786 -5.675 -1.708 1.00 0.00 H new ATOM 0 HB2 CYS A 7 -1.646 -5.679 -1.962 1.00 0.00 H new ATOM 0 HB3 CYS A 7 -1.043 -4.048 -1.749 1.00 0.00 H new ATOM 103 N VAL A 8 1.457 -6.793 -4.297 1.00 0.00 N ATOM 104 CA VAL A 8 1.604 -7.900 -5.222 1.00 0.00 C ATOM 105 C VAL A 8 2.774 -8.784 -4.809 1.00 0.00 C ATOM 106 O VAL A 8 3.881 -8.296 -4.580 1.00 0.00 O ATOM 107 CB VAL A 8 1.824 -7.381 -6.660 1.00 0.00 C ATOM 108 CG1 VAL A 8 2.017 -8.523 -7.641 1.00 0.00 C ATOM 109 CG2 VAL A 8 0.659 -6.507 -7.091 1.00 0.00 C ATOM 0 H VAL A 8 2.270 -6.180 -4.248 1.00 0.00 H new ATOM 0 HA VAL A 8 0.687 -8.489 -5.197 1.00 0.00 H new ATOM 0 HB VAL A 8 2.736 -6.783 -6.661 1.00 0.00 H new ATOM 0 HG11 VAL A 8 2.169 -8.121 -8.643 1.00 0.00 H new ATOM 0 HG12 VAL A 8 2.888 -9.110 -7.350 1.00 0.00 H new ATOM 0 HG13 VAL A 8 1.133 -9.160 -7.636 1.00 0.00 H new ATOM 0 HG21 VAL A 8 0.829 -6.149 -8.106 1.00 0.00 H new ATOM 0 HG22 VAL A 8 -0.263 -7.088 -7.061 1.00 0.00 H new ATOM 0 HG23 VAL A 8 0.573 -5.656 -6.416 1.00 0.00 H new ATOM 119 N TRP A 9 2.517 -10.079 -4.713 1.00 0.00 N ATOM 120 CA TRP A 9 3.536 -11.043 -4.331 1.00 0.00 C ATOM 121 C TRP A 9 4.640 -11.077 -5.382 1.00 0.00 C ATOM 122 O TRP A 9 4.365 -11.161 -6.581 1.00 0.00 O ATOM 123 CB TRP A 9 2.899 -12.427 -4.168 1.00 0.00 C ATOM 124 CG TRP A 9 3.828 -13.475 -3.631 1.00 0.00 C ATOM 125 CD1 TRP A 9 4.028 -14.721 -4.144 1.00 0.00 C ATOM 126 CD2 TRP A 9 4.665 -13.378 -2.470 1.00 0.00 C ATOM 127 NE1 TRP A 9 4.945 -15.403 -3.385 1.00 0.00 N ATOM 128 CE2 TRP A 9 5.349 -14.602 -2.350 1.00 0.00 C ATOM 129 CE3 TRP A 9 4.906 -12.378 -1.524 1.00 0.00 C ATOM 130 CZ2 TRP A 9 6.257 -14.851 -1.324 1.00 0.00 C ATOM 131 CZ3 TRP A 9 5.806 -12.627 -0.505 1.00 0.00 C ATOM 132 CH2 TRP A 9 6.472 -13.855 -0.412 1.00 0.00 C ATOM 0 H TRP A 9 1.601 -10.489 -4.897 1.00 0.00 H new ATOM 0 HA TRP A 9 3.978 -10.748 -3.379 1.00 0.00 H new ATOM 0 HB2 TRP A 9 2.041 -12.343 -3.501 1.00 0.00 H new ATOM 0 HB3 TRP A 9 2.520 -12.756 -5.136 1.00 0.00 H new ATOM 0 HD1 TRP A 9 3.536 -15.115 -5.021 1.00 0.00 H new ATOM 0 HE1 TRP A 9 5.273 -16.352 -3.563 1.00 0.00 H new ATOM 0 HE3 TRP A 9 4.398 -11.427 -1.588 1.00 0.00 H new ATOM 0 HZ2 TRP A 9 6.773 -15.797 -1.251 1.00 0.00 H new ATOM 0 HZ3 TRP A 9 5.999 -11.861 0.232 1.00 0.00 H new ATOM 0 HH2 TRP A 9 7.169 -14.019 0.396 1.00 0.00 H new ATOM 143 N GLY A 10 5.884 -10.984 -4.936 1.00 0.00 N ATOM 144 CA GLY A 10 7.002 -10.980 -5.856 1.00 0.00 C ATOM 145 C GLY A 10 7.524 -9.579 -6.095 1.00 0.00 C ATOM 146 O GLY A 10 8.717 -9.381 -6.332 1.00 0.00 O ATOM 0 H GLY A 10 6.139 -10.911 -3.951 1.00 0.00 H new ATOM 0 HA2 GLY A 10 7.803 -11.604 -5.459 1.00 0.00 H new ATOM 0 HA3 GLY A 10 6.695 -11.421 -6.804 1.00 0.00 H new ATOM 150 N ALA A 11 6.624 -8.607 -6.022 1.00 0.00 N ATOM 151 CA ALA A 11 6.978 -7.209 -6.216 1.00 0.00 C ATOM 152 C ALA A 11 7.728 -6.670 -5.003 1.00 0.00 C ATOM 153 O ALA A 11 7.541 -7.154 -3.884 1.00 0.00 O ATOM 154 CB ALA A 11 5.734 -6.381 -6.487 1.00 0.00 C ATOM 0 H ALA A 11 5.635 -8.765 -5.828 1.00 0.00 H new ATOM 0 HA ALA A 11 7.636 -7.137 -7.082 1.00 0.00 H new ATOM 0 HB1 ALA A 11 6.015 -5.338 -6.630 1.00 0.00 H new ATOM 0 HB2 ALA A 11 5.240 -6.750 -7.386 1.00 0.00 H new ATOM 0 HB3 ALA A 11 5.053 -6.460 -5.640 1.00 0.00 H new ATOM 160 N VAL A 12 8.579 -5.676 -5.235 1.00 0.00 N ATOM 161 CA VAL A 12 9.370 -5.070 -4.170 1.00 0.00 C ATOM 162 C VAL A 12 8.481 -4.429 -3.109 1.00 0.00 C ATOM 163 O VAL A 12 7.433 -3.854 -3.423 1.00 0.00 O ATOM 164 CB VAL A 12 10.356 -4.012 -4.716 1.00 0.00 C ATOM 165 CG1 VAL A 12 11.360 -4.654 -5.658 1.00 0.00 C ATOM 166 CG2 VAL A 12 9.614 -2.879 -5.414 1.00 0.00 C ATOM 0 H VAL A 12 8.739 -5.271 -6.157 1.00 0.00 H new ATOM 0 HA VAL A 12 9.942 -5.879 -3.715 1.00 0.00 H new ATOM 0 HB VAL A 12 10.897 -3.588 -3.870 1.00 0.00 H new ATOM 0 HG11 VAL A 12 12.046 -3.894 -6.032 1.00 0.00 H new ATOM 0 HG12 VAL A 12 11.923 -5.419 -5.123 1.00 0.00 H new ATOM 0 HG13 VAL A 12 10.833 -5.111 -6.495 1.00 0.00 H new ATOM 0 HG21 VAL A 12 10.332 -2.150 -5.788 1.00 0.00 H new ATOM 0 HG22 VAL A 12 9.037 -3.281 -6.247 1.00 0.00 H new ATOM 0 HG23 VAL A 12 8.940 -2.395 -4.707 1.00 0.00 H new ATOM 176 N ASN A 13 8.911 -4.544 -1.854 1.00 0.00 N ATOM 177 CA ASN A 13 8.175 -3.992 -0.720 1.00 0.00 C ATOM 178 C ASN A 13 6.773 -4.584 -0.661 1.00 0.00 C ATOM 179 O ASN A 13 5.776 -3.855 -0.680 1.00 0.00 O ATOM 180 CB ASN A 13 8.098 -2.463 -0.801 1.00 0.00 C ATOM 181 CG ASN A 13 9.450 -1.792 -0.731 1.00 0.00 C ATOM 182 OD1 ASN A 13 10.211 -1.986 0.218 1.00 0.00 O ATOM 183 ND2 ASN A 13 9.752 -0.982 -1.728 1.00 0.00 N ATOM 0 H ASN A 13 9.775 -5.020 -1.596 1.00 0.00 H new ATOM 0 HA ASN A 13 8.712 -4.258 0.190 1.00 0.00 H new ATOM 0 HB2 ASN A 13 7.607 -2.180 -1.732 1.00 0.00 H new ATOM 0 HB3 ASN A 13 7.474 -2.094 0.013 1.00 0.00 H new ATOM 0 HD21 ASN A 13 10.645 -0.488 -1.732 1.00 0.00 H new ATOM 0 HD22 ASN A 13 9.093 -0.850 -2.495 1.00 0.00 H new ATOM 190 N TYR A 14 6.706 -5.912 -0.616 1.00 0.00 N ATOM 191 CA TYR A 14 5.432 -6.614 -0.579 1.00 0.00 C ATOM 192 C TYR A 14 4.552 -6.115 0.558 1.00 0.00 C ATOM 193 O TYR A 14 4.944 -6.113 1.727 1.00 0.00 O ATOM 194 CB TYR A 14 5.635 -8.122 -0.433 1.00 0.00 C ATOM 195 CG TYR A 14 4.333 -8.885 -0.311 1.00 0.00 C ATOM 196 CD1 TYR A 14 3.354 -8.784 -1.291 1.00 0.00 C ATOM 197 CD2 TYR A 14 4.075 -9.689 0.794 1.00 0.00 C ATOM 198 CE1 TYR A 14 2.157 -9.461 -1.177 1.00 0.00 C ATOM 199 CE2 TYR A 14 2.880 -10.372 0.913 1.00 0.00 C ATOM 200 CZ TYR A 14 1.925 -10.254 -0.075 1.00 0.00 C ATOM 201 OH TYR A 14 0.730 -10.928 0.041 1.00 0.00 O ATOM 0 H TYR A 14 7.523 -6.523 -0.604 1.00 0.00 H new ATOM 0 HA TYR A 14 4.933 -6.410 -1.526 1.00 0.00 H new ATOM 0 HB2 TYR A 14 6.188 -8.494 -1.295 1.00 0.00 H new ATOM 0 HB3 TYR A 14 6.248 -8.317 0.447 1.00 0.00 H new ATOM 0 HD1 TYR A 14 3.533 -8.165 -2.158 1.00 0.00 H new ATOM 0 HD2 TYR A 14 4.820 -9.781 1.571 1.00 0.00 H new ATOM 0 HE1 TYR A 14 1.406 -9.370 -1.948 1.00 0.00 H new ATOM 0 HE2 TYR A 14 2.695 -10.995 1.775 1.00 0.00 H new ATOM 0 HH TYR A 14 0.725 -11.443 0.875 1.00 0.00 H new ATOM 211 N THR A 15 3.359 -5.702 0.195 1.00 0.00 N ATOM 212 CA THR A 15 2.392 -5.209 1.144 1.00 0.00 C ATOM 213 C THR A 15 1.336 -6.282 1.402 1.00 0.00 C ATOM 214 O THR A 15 0.487 -6.539 0.546 1.00 0.00 O ATOM 215 CB THR A 15 1.731 -3.933 0.597 1.00 0.00 C ATOM 216 OG1 THR A 15 2.727 -3.100 -0.011 1.00 0.00 O ATOM 217 CG2 THR A 15 1.040 -3.160 1.701 1.00 0.00 C ATOM 0 H THR A 15 3.033 -5.699 -0.771 1.00 0.00 H new ATOM 0 HA THR A 15 2.892 -4.971 2.083 1.00 0.00 H new ATOM 0 HB THR A 15 0.984 -4.225 -0.141 1.00 0.00 H new ATOM 0 HG1 THR A 15 2.462 -2.160 0.072 1.00 0.00 H new ATOM 0 HG21 THR A 15 0.582 -2.263 1.285 1.00 0.00 H new ATOM 0 HG22 THR A 15 0.270 -3.784 2.155 1.00 0.00 H new ATOM 0 HG23 THR A 15 1.770 -2.876 2.459 1.00 0.00 H new ATOM 225 N SER A 16 1.408 -6.917 2.570 1.00 0.00 N ATOM 226 CA SER A 16 0.471 -7.980 2.936 1.00 0.00 C ATOM 227 C SER A 16 -0.969 -7.479 2.871 1.00 0.00 C ATOM 228 O SER A 16 -1.841 -8.121 2.280 1.00 0.00 O ATOM 229 CB SER A 16 0.798 -8.499 4.336 1.00 0.00 C ATOM 230 OG SER A 16 2.158 -8.896 4.423 1.00 0.00 O ATOM 0 H SER A 16 2.108 -6.713 3.283 1.00 0.00 H new ATOM 0 HA SER A 16 0.573 -8.798 2.223 1.00 0.00 H new ATOM 0 HB2 SER A 16 0.594 -7.723 5.073 1.00 0.00 H new ATOM 0 HB3 SER A 16 0.152 -9.344 4.575 1.00 0.00 H new ATOM 0 HG SER A 16 2.346 -9.223 5.327 1.00 0.00 H new ATOM 236 N ASN A 17 -1.200 -6.310 3.448 1.00 0.00 N ATOM 237 CA ASN A 17 -2.512 -5.681 3.437 1.00 0.00 C ATOM 238 C ASN A 17 -2.324 -4.184 3.592 1.00 0.00 C ATOM 239 O ASN A 17 -2.140 -3.690 4.699 1.00 0.00 O ATOM 240 CB ASN A 17 -3.414 -6.243 4.543 1.00 0.00 C ATOM 241 CG ASN A 17 -4.816 -5.663 4.488 1.00 0.00 C ATOM 242 OD1 ASN A 17 -5.379 -5.478 3.412 1.00 0.00 O ATOM 243 ND2 ASN A 17 -5.402 -5.411 5.648 1.00 0.00 N ATOM 0 H ASN A 17 -0.485 -5.771 3.936 1.00 0.00 H new ATOM 0 HA ASN A 17 -3.010 -5.895 2.491 1.00 0.00 H new ATOM 0 HB2 ASN A 17 -3.467 -7.328 4.450 1.00 0.00 H new ATOM 0 HB3 ASN A 17 -2.971 -6.028 5.515 1.00 0.00 H new ATOM 0 HD21 ASN A 17 -6.356 -5.050 5.670 1.00 0.00 H new ATOM 0 HD22 ASN A 17 -4.900 -5.578 6.520 1.00 0.00 H new ATOM 250 N CYS A 18 -2.311 -3.499 2.452 1.00 0.00 N ATOM 251 CA CYS A 18 -2.081 -2.052 2.358 1.00 0.00 C ATOM 252 C CYS A 18 -2.668 -1.264 3.529 1.00 0.00 C ATOM 253 O CYS A 18 -1.944 -0.560 4.234 1.00 0.00 O ATOM 254 CB CYS A 18 -2.662 -1.538 1.038 1.00 0.00 C ATOM 255 SG CYS A 18 -2.128 0.141 0.584 1.00 0.00 S ATOM 0 H CYS A 18 -2.463 -3.940 1.545 1.00 0.00 H new ATOM 0 HA CYS A 18 -1.003 -1.895 2.396 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -2.380 -2.224 0.239 1.00 0.00 H new ATOM 0 HB3 CYS A 18 -3.750 -1.555 1.103 1.00 0.00 H new ATOM 260 N ARG A 19 -3.968 -1.385 3.731 1.00 0.00 N ATOM 261 CA ARG A 19 -4.649 -0.678 4.807 1.00 0.00 C ATOM 262 C ARG A 19 -4.032 -0.998 6.170 1.00 0.00 C ATOM 263 O ARG A 19 -3.761 -0.096 6.962 1.00 0.00 O ATOM 264 CB ARG A 19 -6.129 -1.047 4.789 1.00 0.00 C ATOM 265 CG ARG A 19 -6.981 -0.294 5.793 1.00 0.00 C ATOM 266 CD ARG A 19 -8.433 -0.702 5.652 1.00 0.00 C ATOM 267 NE ARG A 19 -9.298 -0.087 6.653 1.00 0.00 N ATOM 268 CZ ARG A 19 -10.601 -0.343 6.742 1.00 0.00 C ATOM 269 NH1 ARG A 19 -11.181 -1.138 5.849 1.00 0.00 N ATOM 270 NH2 ARG A 19 -11.324 0.204 7.707 1.00 0.00 N ATOM 0 H ARG A 19 -4.579 -1.970 3.161 1.00 0.00 H new ATOM 0 HA ARG A 19 -4.535 0.394 4.646 1.00 0.00 H new ATOM 0 HB2 ARG A 19 -6.523 -0.865 3.789 1.00 0.00 H new ATOM 0 HB3 ARG A 19 -6.226 -2.116 4.980 1.00 0.00 H new ATOM 0 HG2 ARG A 19 -6.633 -0.502 6.805 1.00 0.00 H new ATOM 0 HG3 ARG A 19 -6.880 0.780 5.635 1.00 0.00 H new ATOM 0 HD2 ARG A 19 -8.786 -0.429 4.658 1.00 0.00 H new ATOM 0 HD3 ARG A 19 -8.509 -1.786 5.731 1.00 0.00 H new ATOM 0 HE ARG A 19 -8.885 0.570 7.315 1.00 0.00 H new ATOM 0 HH11 ARG A 19 -10.628 -1.550 5.098 1.00 0.00 H new ATOM 0 HH12 ARG A 19 -12.179 -1.336 5.915 1.00 0.00 H new ATOM 0 HH21 ARG A 19 -10.883 0.824 8.386 1.00 0.00 H new ATOM 0 HH22 ARG A 19 -12.322 0.005 7.772 1.00 0.00 H new ATOM 284 N ALA A 20 -3.806 -2.277 6.438 1.00 0.00 N ATOM 285 CA ALA A 20 -3.223 -2.706 7.705 1.00 0.00 C ATOM 286 C ALA A 20 -1.781 -2.228 7.862 1.00 0.00 C ATOM 287 O ALA A 20 -1.413 -1.701 8.908 1.00 0.00 O ATOM 288 CB ALA A 20 -3.286 -4.218 7.833 1.00 0.00 C ATOM 0 H ALA A 20 -4.018 -3.039 5.794 1.00 0.00 H new ATOM 0 HA ALA A 20 -3.812 -2.251 8.502 1.00 0.00 H new ATOM 0 HB1 ALA A 20 -2.847 -4.521 8.784 1.00 0.00 H new ATOM 0 HB2 ALA A 20 -4.325 -4.544 7.793 1.00 0.00 H new ATOM 0 HB3 ALA A 20 -2.731 -4.676 7.014 1.00 0.00 H new ATOM 294 N GLU A 21 -0.975 -2.421 6.825 1.00 0.00 N ATOM 295 CA GLU A 21 0.432 -2.018 6.851 1.00 0.00 C ATOM 296 C GLU A 21 0.567 -0.535 7.177 1.00 0.00 C ATOM 297 O GLU A 21 1.333 -0.155 8.060 1.00 0.00 O ATOM 298 CB GLU A 21 1.088 -2.299 5.495 1.00 0.00 C ATOM 299 CG GLU A 21 0.872 -3.711 4.973 1.00 0.00 C ATOM 300 CD GLU A 21 1.738 -4.742 5.654 1.00 0.00 C ATOM 301 OE1 GLU A 21 2.977 -4.654 5.540 1.00 0.00 O ATOM 302 OE2 GLU A 21 1.187 -5.655 6.297 1.00 0.00 O ATOM 0 H GLU A 21 -1.270 -2.856 5.951 1.00 0.00 H new ATOM 0 HA GLU A 21 0.933 -2.597 7.627 1.00 0.00 H new ATOM 0 HB2 GLU A 21 0.699 -1.591 4.763 1.00 0.00 H new ATOM 0 HB3 GLU A 21 2.159 -2.115 5.578 1.00 0.00 H new ATOM 0 HG2 GLU A 21 -0.175 -3.983 5.105 1.00 0.00 H new ATOM 0 HG3 GLU A 21 1.073 -3.729 3.902 1.00 0.00 H new ATOM 309 N CYS A 22 -0.175 0.296 6.459 1.00 0.00 N ATOM 310 CA CYS A 22 -0.124 1.735 6.670 1.00 0.00 C ATOM 311 C CYS A 22 -0.592 2.113 8.074 1.00 0.00 C ATOM 312 O CYS A 22 0.010 2.973 8.721 1.00 0.00 O ATOM 313 CB CYS A 22 -0.941 2.455 5.603 1.00 0.00 C ATOM 314 SG CYS A 22 -0.430 2.049 3.909 1.00 0.00 S ATOM 0 H CYS A 22 -0.819 -0.001 5.726 1.00 0.00 H new ATOM 0 HA CYS A 22 0.915 2.054 6.582 1.00 0.00 H new ATOM 0 HB2 CYS A 22 -1.993 2.200 5.728 1.00 0.00 H new ATOM 0 HB3 CYS A 22 -0.853 3.531 5.753 1.00 0.00 H new ATOM 319 N LYS A 23 -1.641 1.453 8.562 1.00 0.00 N ATOM 320 CA LYS A 23 -2.139 1.720 9.908 1.00 0.00 C ATOM 321 C LYS A 23 -1.089 1.307 10.931 1.00 0.00 C ATOM 322 O LYS A 23 -0.865 1.997 11.929 1.00 0.00 O ATOM 323 CB LYS A 23 -3.449 0.973 10.176 1.00 0.00 C ATOM 324 CG LYS A 23 -4.631 1.508 9.389 1.00 0.00 C ATOM 325 CD LYS A 23 -5.929 0.794 9.746 1.00 0.00 C ATOM 326 CE LYS A 23 -5.872 -0.696 9.434 1.00 0.00 C ATOM 327 NZ LYS A 23 -5.482 -1.505 10.621 1.00 0.00 N ATOM 0 H LYS A 23 -2.157 0.737 8.051 1.00 0.00 H new ATOM 0 HA LYS A 23 -2.338 2.788 9.994 1.00 0.00 H new ATOM 0 HB2 LYS A 23 -3.311 -0.081 9.935 1.00 0.00 H new ATOM 0 HB3 LYS A 23 -3.677 1.030 11.240 1.00 0.00 H new ATOM 0 HG2 LYS A 23 -4.740 2.575 9.581 1.00 0.00 H new ATOM 0 HG3 LYS A 23 -4.437 1.394 8.322 1.00 0.00 H new ATOM 0 HD2 LYS A 23 -6.138 0.933 10.807 1.00 0.00 H new ATOM 0 HD3 LYS A 23 -6.754 1.247 9.196 1.00 0.00 H new ATOM 0 HE2 LYS A 23 -6.846 -1.028 9.075 1.00 0.00 H new ATOM 0 HE3 LYS A 23 -5.159 -0.870 8.628 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 -4.514 -1.862 10.495 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 -5.524 -0.912 11.474 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 -6.136 -2.307 10.725 1.00 0.00 H new ATOM 341 N ARG A 24 -0.443 0.181 10.654 1.00 0.00 N ATOM 342 CA ARG A 24 0.604 -0.352 11.512 1.00 0.00 C ATOM 343 C ARG A 24 1.771 0.630 11.591 1.00 0.00 C ATOM 344 O ARG A 24 2.311 0.884 12.670 1.00 0.00 O ATOM 345 CB ARG A 24 1.078 -1.705 10.974 1.00 0.00 C ATOM 346 CG ARG A 24 2.143 -2.368 11.826 1.00 0.00 C ATOM 347 CD ARG A 24 2.591 -3.693 11.235 1.00 0.00 C ATOM 348 NE ARG A 24 3.434 -3.501 10.055 1.00 0.00 N ATOM 349 CZ ARG A 24 3.206 -4.068 8.873 1.00 0.00 C ATOM 350 NH1 ARG A 24 2.142 -4.841 8.698 1.00 0.00 N ATOM 351 NH2 ARG A 24 4.038 -3.861 7.862 1.00 0.00 N ATOM 0 H ARG A 24 -0.631 -0.387 9.828 1.00 0.00 H new ATOM 0 HA ARG A 24 0.204 -0.494 12.516 1.00 0.00 H new ATOM 0 HB2 ARG A 24 0.221 -2.374 10.896 1.00 0.00 H new ATOM 0 HB3 ARG A 24 1.468 -1.567 9.965 1.00 0.00 H new ATOM 0 HG2 ARG A 24 3.001 -1.702 11.919 1.00 0.00 H new ATOM 0 HG3 ARG A 24 1.755 -2.531 12.832 1.00 0.00 H new ATOM 0 HD2 ARG A 24 3.141 -4.260 11.987 1.00 0.00 H new ATOM 0 HD3 ARG A 24 1.717 -4.285 10.965 1.00 0.00 H new ATOM 0 HE ARG A 24 4.249 -2.894 10.144 1.00 0.00 H new ATOM 0 HH11 ARG A 24 1.496 -5.002 9.471 1.00 0.00 H new ATOM 0 HH12 ARG A 24 1.970 -5.274 7.791 1.00 0.00 H new ATOM 0 HH21 ARG A 24 4.856 -3.265 7.989 1.00 0.00 H new ATOM 0 HH22 ARG A 24 3.860 -4.297 6.957 1.00 0.00 H new ATOM 365 N ARG A 25 2.142 1.190 10.442 1.00 0.00 N ATOM 366 CA ARG A 25 3.232 2.159 10.374 1.00 0.00 C ATOM 367 C ARG A 25 2.859 3.427 11.135 1.00 0.00 C ATOM 368 O ARG A 25 3.563 3.847 12.054 1.00 0.00 O ATOM 369 CB ARG A 25 3.543 2.522 8.921 1.00 0.00 C ATOM 370 CG ARG A 25 3.963 1.348 8.054 1.00 0.00 C ATOM 371 CD ARG A 25 4.114 1.777 6.603 1.00 0.00 C ATOM 372 NE ARG A 25 5.193 2.750 6.432 1.00 0.00 N ATOM 373 CZ ARG A 25 6.455 2.424 6.160 1.00 0.00 C ATOM 374 NH1 ARG A 25 6.784 1.165 5.897 1.00 0.00 N ATOM 375 NH2 ARG A 25 7.386 3.364 6.125 1.00 0.00 N ATOM 0 H ARG A 25 1.703 0.989 9.544 1.00 0.00 H new ATOM 0 HA ARG A 25 4.114 1.706 10.827 1.00 0.00 H new ATOM 0 HB2 ARG A 25 2.661 2.986 8.479 1.00 0.00 H new ATOM 0 HB3 ARG A 25 4.337 3.269 8.908 1.00 0.00 H new ATOM 0 HG2 ARG A 25 4.906 0.940 8.418 1.00 0.00 H new ATOM 0 HG3 ARG A 25 3.222 0.552 8.128 1.00 0.00 H new ATOM 0 HD2 ARG A 25 4.313 0.902 5.984 1.00 0.00 H new ATOM 0 HD3 ARG A 25 3.177 2.209 6.253 1.00 0.00 H new ATOM 0 HE ARG A 25 4.964 3.739 6.527 1.00 0.00 H new ATOM 0 HH11 ARG A 25 6.068 0.439 5.902 1.00 0.00 H new ATOM 0 HH12 ARG A 25 7.753 0.924 5.690 1.00 0.00 H new ATOM 0 HH21 ARG A 25 7.136 4.336 6.306 1.00 0.00 H new ATOM 0 HH22 ARG A 25 8.353 3.116 5.917 1.00 0.00 H new ATOM 389 N GLY A 26 1.743 4.029 10.748 1.00 0.00 N ATOM 390 CA GLY A 26 1.290 5.237 11.405 1.00 0.00 C ATOM 391 C GLY A 26 0.629 6.211 10.451 1.00 0.00 C ATOM 392 O GLY A 26 0.874 7.415 10.516 1.00 0.00 O ATOM 0 H GLY A 26 1.143 3.702 9.990 1.00 0.00 H new ATOM 0 HA2 GLY A 26 0.586 4.974 12.194 1.00 0.00 H new ATOM 0 HA3 GLY A 26 2.139 5.725 11.885 1.00 0.00 H new ATOM 396 N TYR A 27 -0.212 5.696 9.567 1.00 0.00 N ATOM 397 CA TYR A 27 -0.910 6.537 8.606 1.00 0.00 C ATOM 398 C TYR A 27 -2.413 6.473 8.835 1.00 0.00 C ATOM 399 O TYR A 27 -2.906 5.547 9.481 1.00 0.00 O ATOM 400 CB TYR A 27 -0.593 6.115 7.169 1.00 0.00 C ATOM 401 CG TYR A 27 0.866 6.241 6.795 1.00 0.00 C ATOM 402 CD1 TYR A 27 1.373 7.433 6.294 1.00 0.00 C ATOM 403 CD2 TYR A 27 1.731 5.163 6.920 1.00 0.00 C ATOM 404 CE1 TYR A 27 2.701 7.549 5.934 1.00 0.00 C ATOM 405 CE2 TYR A 27 3.060 5.272 6.565 1.00 0.00 C ATOM 406 CZ TYR A 27 3.540 6.465 6.072 1.00 0.00 C ATOM 407 OH TYR A 27 4.866 6.572 5.716 1.00 0.00 O ATOM 0 H TYR A 27 -0.428 4.702 9.495 1.00 0.00 H new ATOM 0 HA TYR A 27 -0.566 7.561 8.752 1.00 0.00 H new ATOM 0 HB2 TYR A 27 -0.905 5.080 7.029 1.00 0.00 H new ATOM 0 HB3 TYR A 27 -1.186 6.722 6.485 1.00 0.00 H new ATOM 0 HD1 TYR A 27 0.717 8.284 6.184 1.00 0.00 H new ATOM 0 HD2 TYR A 27 1.358 4.224 7.301 1.00 0.00 H new ATOM 0 HE1 TYR A 27 3.080 8.483 5.547 1.00 0.00 H new ATOM 0 HE2 TYR A 27 3.721 4.425 6.673 1.00 0.00 H new ATOM 0 HH TYR A 27 5.318 5.717 5.877 1.00 0.00 H new ATOM 417 N LYS A 28 -3.126 7.462 8.302 1.00 0.00 N ATOM 418 CA LYS A 28 -4.582 7.537 8.431 1.00 0.00 C ATOM 419 C LYS A 28 -5.222 6.252 7.919 1.00 0.00 C ATOM 420 O LYS A 28 -6.117 5.688 8.549 1.00 0.00 O ATOM 421 CB LYS A 28 -5.122 8.726 7.634 1.00 0.00 C ATOM 422 CG LYS A 28 -4.459 10.049 7.976 1.00 0.00 C ATOM 423 CD LYS A 28 -4.877 11.144 7.009 1.00 0.00 C ATOM 424 CE LYS A 28 -4.129 12.437 7.279 1.00 0.00 C ATOM 425 NZ LYS A 28 -4.468 13.494 6.291 1.00 0.00 N ATOM 0 H LYS A 28 -2.716 8.230 7.771 1.00 0.00 H new ATOM 0 HA LYS A 28 -4.829 7.668 9.484 1.00 0.00 H new ATOM 0 HB2 LYS A 28 -4.989 8.528 6.570 1.00 0.00 H new ATOM 0 HB3 LYS A 28 -6.194 8.812 7.810 1.00 0.00 H new ATOM 0 HG2 LYS A 28 -4.724 10.339 8.993 1.00 0.00 H new ATOM 0 HG3 LYS A 28 -3.376 9.932 7.950 1.00 0.00 H new ATOM 0 HD2 LYS A 28 -4.688 10.819 5.986 1.00 0.00 H new ATOM 0 HD3 LYS A 28 -5.950 11.318 7.095 1.00 0.00 H new ATOM 0 HE2 LYS A 28 -4.366 12.790 8.283 1.00 0.00 H new ATOM 0 HE3 LYS A 28 -3.056 12.247 7.253 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 -3.936 14.360 6.512 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 -4.219 13.169 5.335 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 -5.488 13.695 6.333 1.00 0.00 H new ATOM 439 N GLY A 29 -4.735 5.794 6.778 1.00 0.00 N ATOM 440 CA GLY A 29 -5.234 4.577 6.180 1.00 0.00 C ATOM 441 C GLY A 29 -4.336 4.128 5.052 1.00 0.00 C ATOM 442 O GLY A 29 -3.150 4.453 5.045 1.00 0.00 O ATOM 0 H GLY A 29 -3.992 6.252 6.249 1.00 0.00 H new ATOM 0 HA2 GLY A 29 -5.296 3.794 6.936 1.00 0.00 H new ATOM 0 HA3 GLY A 29 -6.244 4.738 5.805 1.00 0.00 H new ATOM 446 N GLY A 30 -4.888 3.406 4.094 1.00 0.00 N ATOM 447 CA GLY A 30 -4.096 2.943 2.973 1.00 0.00 C ATOM 448 C GLY A 30 -4.926 2.206 1.950 1.00 0.00 C ATOM 449 O GLY A 30 -5.857 1.484 2.305 1.00 0.00 O ATOM 0 H GLY A 30 -5.870 3.131 4.070 1.00 0.00 H new ATOM 0 HA2 GLY A 30 -3.610 3.795 2.498 1.00 0.00 H new ATOM 0 HA3 GLY A 30 -3.305 2.287 3.336 1.00 0.00 H new ATOM 453 N HIS A 31 -4.590 2.380 0.679 1.00 0.00 N ATOM 454 CA HIS A 31 -5.311 1.717 -0.397 1.00 0.00 C ATOM 455 C HIS A 31 -4.354 1.347 -1.524 1.00 0.00 C ATOM 456 O HIS A 31 -3.539 2.164 -1.958 1.00 0.00 O ATOM 457 CB HIS A 31 -6.441 2.610 -0.945 1.00 0.00 C ATOM 458 CG HIS A 31 -5.973 3.750 -1.806 1.00 0.00 C ATOM 459 ND1 HIS A 31 -5.305 4.848 -1.314 1.00 0.00 N ATOM 460 CD2 HIS A 31 -6.042 3.930 -3.148 1.00 0.00 C ATOM 461 CE1 HIS A 31 -4.983 5.648 -2.310 1.00 0.00 C ATOM 462 NE2 HIS A 31 -5.418 5.117 -3.433 1.00 0.00 N ATOM 0 H HIS A 31 -3.822 2.975 0.369 1.00 0.00 H new ATOM 0 HA HIS A 31 -5.758 0.810 0.010 1.00 0.00 H new ATOM 0 HB2 HIS A 31 -7.127 1.992 -1.524 1.00 0.00 H new ATOM 0 HB3 HIS A 31 -7.007 3.014 -0.106 1.00 0.00 H new ATOM 0 HD1 HIS A 31 -5.092 5.016 -0.331 1.00 0.00 H new ATOM 0 HD2 HIS A 31 -6.503 3.262 -3.861 1.00 0.00 H new ATOM 0 HE1 HIS A 31 -4.451 6.583 -2.220 1.00 0.00 H new ATOM 471 N CYS A 32 -4.460 0.125 -2.008 1.00 0.00 N ATOM 472 CA CYS A 32 -3.611 -0.314 -3.098 1.00 0.00 C ATOM 473 C CYS A 32 -4.288 0.049 -4.414 1.00 0.00 C ATOM 474 O CYS A 32 -5.471 -0.240 -4.611 1.00 0.00 O ATOM 475 CB CYS A 32 -3.337 -1.819 -3.016 1.00 0.00 C ATOM 476 SG CYS A 32 -1.843 -2.342 -3.923 1.00 0.00 S ATOM 0 H CYS A 32 -5.119 -0.576 -1.668 1.00 0.00 H new ATOM 0 HA CYS A 32 -2.645 0.187 -3.032 1.00 0.00 H new ATOM 0 HB2 CYS A 32 -3.234 -2.104 -1.969 1.00 0.00 H new ATOM 0 HB3 CYS A 32 -4.198 -2.358 -3.410 1.00 0.00 H new ATOM 481 N GLY A 33 -3.556 0.704 -5.297 1.00 0.00 N ATOM 482 CA GLY A 33 -4.123 1.112 -6.561 1.00 0.00 C ATOM 483 C GLY A 33 -3.065 1.441 -7.591 1.00 0.00 C ATOM 484 O GLY A 33 -2.094 0.696 -7.750 1.00 0.00 O ATOM 0 H GLY A 33 -2.578 0.961 -5.161 1.00 0.00 H new ATOM 0 HA2 GLY A 33 -4.762 0.316 -6.943 1.00 0.00 H new ATOM 0 HA3 GLY A 33 -4.758 1.984 -6.406 1.00 0.00 H new ATOM 488 N SER A 34 -3.265 2.551 -8.291 1.00 0.00 N ATOM 489 CA SER A 34 -2.347 2.999 -9.328 1.00 0.00 C ATOM 490 C SER A 34 -2.382 2.019 -10.510 1.00 0.00 C ATOM 491 O SER A 34 -3.448 1.493 -10.846 1.00 0.00 O ATOM 492 CB SER A 34 -0.929 3.153 -8.755 1.00 0.00 C ATOM 493 OG SER A 34 -0.077 3.853 -9.647 1.00 0.00 O ATOM 0 H SER A 34 -4.068 3.165 -8.155 1.00 0.00 H new ATOM 0 HA SER A 34 -2.658 3.978 -9.693 1.00 0.00 H new ATOM 0 HB2 SER A 34 -0.976 3.684 -7.804 1.00 0.00 H new ATOM 0 HB3 SER A 34 -0.510 2.168 -8.549 1.00 0.00 H new ATOM 0 HG SER A 34 0.816 3.934 -9.251 1.00 0.00 H new ATOM 499 N PHE A 35 -1.235 1.777 -11.136 1.00 0.00 N ATOM 500 CA PHE A 35 -1.155 0.869 -12.278 1.00 0.00 C ATOM 501 C PHE A 35 -1.545 -0.551 -11.883 1.00 0.00 C ATOM 502 O PHE A 35 -0.883 -1.177 -11.057 1.00 0.00 O ATOM 503 CB PHE A 35 0.263 0.877 -12.859 1.00 0.00 C ATOM 504 CG PHE A 35 0.445 -0.036 -14.041 1.00 0.00 C ATOM 505 CD1 PHE A 35 -0.410 0.034 -15.130 1.00 0.00 C ATOM 506 CD2 PHE A 35 1.476 -0.961 -14.062 1.00 0.00 C ATOM 507 CE1 PHE A 35 -0.241 -0.803 -16.216 1.00 0.00 C ATOM 508 CE2 PHE A 35 1.650 -1.801 -15.146 1.00 0.00 C ATOM 509 CZ PHE A 35 0.791 -1.721 -16.224 1.00 0.00 C ATOM 0 H PHE A 35 -0.344 2.198 -10.872 1.00 0.00 H new ATOM 0 HA PHE A 35 -1.858 1.217 -13.035 1.00 0.00 H new ATOM 0 HB2 PHE A 35 0.517 1.894 -13.156 1.00 0.00 H new ATOM 0 HB3 PHE A 35 0.966 0.588 -12.078 1.00 0.00 H new ATOM 0 HD1 PHE A 35 -1.218 0.751 -15.129 1.00 0.00 H new ATOM 0 HD2 PHE A 35 2.152 -1.027 -13.222 1.00 0.00 H new ATOM 0 HE1 PHE A 35 -0.915 -0.740 -17.058 1.00 0.00 H new ATOM 0 HE2 PHE A 35 2.457 -2.519 -15.150 1.00 0.00 H new ATOM 0 HZ PHE A 35 0.926 -2.375 -17.072 1.00 0.00 H new ATOM 519 N ALA A 36 -2.629 -1.043 -12.487 1.00 0.00 N ATOM 520 CA ALA A 36 -3.148 -2.390 -12.241 1.00 0.00 C ATOM 521 C ALA A 36 -3.364 -2.667 -10.753 1.00 0.00 C ATOM 522 O ALA A 36 -3.370 -3.825 -10.327 1.00 0.00 O ATOM 523 CB ALA A 36 -2.219 -3.433 -12.849 1.00 0.00 C ATOM 0 H ALA A 36 -3.176 -0.513 -13.166 1.00 0.00 H new ATOM 0 HA ALA A 36 -4.124 -2.454 -12.723 1.00 0.00 H new ATOM 0 HB1 ALA A 36 -2.617 -4.430 -12.659 1.00 0.00 H new ATOM 0 HB2 ALA A 36 -2.145 -3.271 -13.924 1.00 0.00 H new ATOM 0 HB3 ALA A 36 -1.230 -3.345 -12.400 1.00 0.00 H new ATOM 529 N ASN A 37 -3.548 -1.600 -9.978 1.00 0.00 N ATOM 530 CA ASN A 37 -3.769 -1.697 -8.535 1.00 0.00 C ATOM 531 C ASN A 37 -2.674 -2.512 -7.850 1.00 0.00 C ATOM 532 O ASN A 37 -2.952 -3.361 -7.000 1.00 0.00 O ATOM 533 CB ASN A 37 -5.150 -2.289 -8.228 1.00 0.00 C ATOM 534 CG ASN A 37 -6.278 -1.395 -8.701 1.00 0.00 C ATOM 535 OD1 ASN A 37 -6.369 -0.229 -8.315 1.00 0.00 O ATOM 536 ND2 ASN A 37 -7.144 -1.928 -9.544 1.00 0.00 N ATOM 0 H ASN A 37 -3.548 -0.643 -10.332 1.00 0.00 H new ATOM 0 HA ASN A 37 -3.730 -0.684 -8.134 1.00 0.00 H new ATOM 0 HB2 ASN A 37 -5.239 -3.265 -8.705 1.00 0.00 H new ATOM 0 HB3 ASN A 37 -5.243 -2.450 -7.154 1.00 0.00 H new ATOM 0 HD21 ASN A 37 -7.921 -1.370 -9.898 1.00 0.00 H new ATOM 0 HD22 ASN A 37 -7.036 -2.898 -9.841 1.00 0.00 H new ATOM 543 N VAL A 38 -1.427 -2.258 -8.231 1.00 0.00 N ATOM 544 CA VAL A 38 -0.300 -2.978 -7.654 1.00 0.00 C ATOM 545 C VAL A 38 0.407 -2.156 -6.572 1.00 0.00 C ATOM 546 O VAL A 38 0.927 -2.713 -5.609 1.00 0.00 O ATOM 547 CB VAL A 38 0.728 -3.418 -8.730 1.00 0.00 C ATOM 548 CG1 VAL A 38 0.048 -4.227 -9.823 1.00 0.00 C ATOM 549 CG2 VAL A 38 1.464 -2.225 -9.325 1.00 0.00 C ATOM 0 H VAL A 38 -1.173 -1.563 -8.933 1.00 0.00 H new ATOM 0 HA VAL A 38 -0.720 -3.873 -7.195 1.00 0.00 H new ATOM 0 HB VAL A 38 1.468 -4.050 -8.238 1.00 0.00 H new ATOM 0 HG11 VAL A 38 0.786 -4.526 -10.567 1.00 0.00 H new ATOM 0 HG12 VAL A 38 -0.408 -5.116 -9.387 1.00 0.00 H new ATOM 0 HG13 VAL A 38 -0.722 -3.620 -10.299 1.00 0.00 H new ATOM 0 HG21 VAL A 38 2.175 -2.573 -10.074 1.00 0.00 H new ATOM 0 HG22 VAL A 38 0.746 -1.550 -9.792 1.00 0.00 H new ATOM 0 HG23 VAL A 38 1.998 -1.697 -8.536 1.00 0.00 H new ATOM 559 N ASN A 39 0.440 -0.837 -6.738 1.00 0.00 N ATOM 560 CA ASN A 39 1.108 0.038 -5.772 1.00 0.00 C ATOM 561 C ASN A 39 0.204 0.392 -4.596 1.00 0.00 C ATOM 562 O ASN A 39 -0.927 0.840 -4.778 1.00 0.00 O ATOM 563 CB ASN A 39 1.606 1.315 -6.454 1.00 0.00 C ATOM 564 CG ASN A 39 3.006 1.162 -7.019 1.00 0.00 C ATOM 565 OD1 ASN A 39 3.952 0.863 -6.290 1.00 0.00 O ATOM 566 ND2 ASN A 39 3.160 1.382 -8.314 1.00 0.00 N ATOM 0 H ASN A 39 0.015 -0.350 -7.527 1.00 0.00 H new ATOM 0 HA ASN A 39 1.961 -0.515 -5.378 1.00 0.00 H new ATOM 0 HB2 ASN A 39 0.921 1.585 -7.257 1.00 0.00 H new ATOM 0 HB3 ASN A 39 1.595 2.135 -5.736 1.00 0.00 H new ATOM 0 HD21 ASN A 39 4.085 1.306 -8.738 1.00 0.00 H new ATOM 0 HD22 ASN A 39 2.354 1.628 -8.889 1.00 0.00 H new ATOM 573 N CYS A 40 0.721 0.201 -3.392 1.00 0.00 N ATOM 574 CA CYS A 40 -0.017 0.506 -2.171 1.00 0.00 C ATOM 575 C CYS A 40 0.283 1.924 -1.701 1.00 0.00 C ATOM 576 O CYS A 40 1.437 2.266 -1.431 1.00 0.00 O ATOM 577 CB CYS A 40 0.350 -0.498 -1.074 1.00 0.00 C ATOM 578 SG CYS A 40 -0.105 0.024 0.615 1.00 0.00 S ATOM 0 H CYS A 40 1.658 -0.168 -3.232 1.00 0.00 H new ATOM 0 HA CYS A 40 -1.083 0.431 -2.383 1.00 0.00 H new ATOM 0 HB2 CYS A 40 -0.138 -1.448 -1.291 1.00 0.00 H new ATOM 0 HB3 CYS A 40 1.425 -0.677 -1.108 1.00 0.00 H new ATOM 583 N TRP A 41 -0.753 2.746 -1.593 1.00 0.00 N ATOM 584 CA TRP A 41 -0.580 4.116 -1.145 1.00 0.00 C ATOM 585 C TRP A 41 -1.333 4.365 0.147 1.00 0.00 C ATOM 586 O TRP A 41 -2.557 4.220 0.209 1.00 0.00 O ATOM 587 CB TRP A 41 -1.042 5.115 -2.208 1.00 0.00 C ATOM 588 CG TRP A 41 -0.208 5.087 -3.450 1.00 0.00 C ATOM 589 CD1 TRP A 41 -0.231 4.158 -4.452 1.00 0.00 C ATOM 590 CD2 TRP A 41 0.793 6.030 -3.801 1.00 0.00 C ATOM 591 NE1 TRP A 41 0.698 4.484 -5.414 1.00 0.00 N ATOM 592 CE2 TRP A 41 1.339 5.633 -5.032 1.00 0.00 C ATOM 593 CE3 TRP A 41 1.273 7.178 -3.189 1.00 0.00 C ATOM 594 CZ2 TRP A 41 2.350 6.354 -5.660 1.00 0.00 C ATOM 595 CZ3 TRP A 41 2.268 7.891 -3.802 1.00 0.00 C ATOM 596 CH2 TRP A 41 2.801 7.482 -5.031 1.00 0.00 C ATOM 0 H TRP A 41 -1.716 2.487 -1.809 1.00 0.00 H new ATOM 0 HA TRP A 41 0.486 4.263 -0.970 1.00 0.00 H new ATOM 0 HB2 TRP A 41 -2.078 4.902 -2.470 1.00 0.00 H new ATOM 0 HB3 TRP A 41 -1.019 6.120 -1.786 1.00 0.00 H new ATOM 0 HD1 TRP A 41 -0.881 3.296 -4.484 1.00 0.00 H new ATOM 0 HE1 TRP A 41 0.879 3.958 -6.269 1.00 0.00 H new ATOM 0 HE3 TRP A 41 0.868 7.505 -2.243 1.00 0.00 H new ATOM 0 HZ2 TRP A 41 2.762 6.036 -6.606 1.00 0.00 H new ATOM 0 HZ3 TRP A 41 2.649 8.785 -3.330 1.00 0.00 H new ATOM 0 HH2 TRP A 41 3.583 8.068 -5.491 1.00 0.00 H new ATOM 607 N CYS A 42 -0.594 4.748 1.168 1.00 0.00 N ATOM 608 CA CYS A 42 -1.173 5.032 2.465 1.00 0.00 C ATOM 609 C CYS A 42 -1.836 6.395 2.455 1.00 0.00 C ATOM 610 O CYS A 42 -1.292 7.358 1.906 1.00 0.00 O ATOM 611 CB CYS A 42 -0.100 4.992 3.546 1.00 0.00 C ATOM 612 SG CYS A 42 0.922 3.494 3.504 1.00 0.00 S ATOM 0 H CYS A 42 0.418 4.871 1.123 1.00 0.00 H new ATOM 0 HA CYS A 42 -1.923 4.271 2.682 1.00 0.00 H new ATOM 0 HB2 CYS A 42 0.545 5.864 3.438 1.00 0.00 H new ATOM 0 HB3 CYS A 42 -0.578 5.068 4.523 1.00 0.00 H new ATOM 617 N GLU A 43 -3.004 6.477 3.067 1.00 0.00 N ATOM 618 CA GLU A 43 -3.733 7.726 3.141 1.00 0.00 C ATOM 619 C GLU A 43 -3.012 8.687 4.069 1.00 0.00 C ATOM 620 O GLU A 43 -2.922 8.452 5.275 1.00 0.00 O ATOM 621 CB GLU A 43 -5.158 7.483 3.633 1.00 0.00 C ATOM 622 CG GLU A 43 -6.007 6.710 2.643 1.00 0.00 C ATOM 623 CD GLU A 43 -6.206 7.469 1.352 1.00 0.00 C ATOM 624 OE1 GLU A 43 -6.850 8.537 1.377 1.00 0.00 O ATOM 625 OE2 GLU A 43 -5.712 7.008 0.307 1.00 0.00 O ATOM 0 H GLU A 43 -3.467 5.690 3.521 1.00 0.00 H new ATOM 0 HA GLU A 43 -3.784 8.165 2.145 1.00 0.00 H new ATOM 0 HB2 GLU A 43 -5.122 6.937 4.576 1.00 0.00 H new ATOM 0 HB3 GLU A 43 -5.633 8.442 3.838 1.00 0.00 H new ATOM 0 HG2 GLU A 43 -5.533 5.752 2.430 1.00 0.00 H new ATOM 0 HG3 GLU A 43 -6.978 6.494 3.089 1.00 0.00 H new ATOM 632 N THR A 44 -2.489 9.756 3.496 1.00 0.00 N ATOM 633 CA THR A 44 -1.763 10.754 4.258 1.00 0.00 C ATOM 634 C THR A 44 -1.579 12.009 3.413 1.00 0.00 C ATOM 635 O THR A 44 -1.064 13.019 3.936 1.00 0.00 O ATOM 636 CB THR A 44 -0.391 10.214 4.715 1.00 0.00 C ATOM 637 OG1 THR A 44 0.219 11.108 5.658 1.00 0.00 O ATOM 638 CG2 THR A 44 0.545 10.012 3.534 1.00 0.00 C ATOM 639 OXT THR A 44 -1.950 11.974 2.219 1.00 0.00 O ATOM 0 H THR A 44 -2.555 9.955 2.498 1.00 0.00 H new ATOM 0 HA THR A 44 -2.342 10.998 5.149 1.00 0.00 H new ATOM 0 HB THR A 44 -0.565 9.250 5.193 1.00 0.00 H new ATOM 0 HG1 THR A 44 0.008 12.034 5.415 1.00 0.00 H new ATOM 0 HG21 THR A 44 1.502 9.631 3.890 1.00 0.00 H new ATOM 0 HG22 THR A 44 0.105 9.296 2.839 1.00 0.00 H new ATOM 0 HG23 THR A 44 0.699 10.964 3.025 1.00 0.00 H new TER 647 THR A 44