USER MOD reduce.3.24.130724 H: found=0, std=0, add=499, rem=0, adj=14 USER MOD reduce.3.24.130724 removed 498 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 5 SER OG : rot -98:sc= 1.17 USER MOD Set 1.2: A 7 THR OG1 : rot 180:sc= 0 USER MOD Single : A 1 ALA N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 2 TYR OH : rot 180:sc= 0 USER MOD Single : A 16 THR OG1 : rot 75:sc= 1.24 USER MOD Single : A 18 GLN : amide:sc= -0.0705 K(o=-0.07,f=-0.58) USER MOD Single : A 27 TYR OH : rot 102:sc= 0.126 USER MOD Single : A 29 SER OG : rot 140:sc= 0 USER MOD Single : A 33 SER OG : rot -160:sc= 0.244 USER MOD Single : A 36 SER OG : rot 180:sc= 0 USER MOD Single : A 39 SER OG : rot -42:sc= 0.735 USER MOD Single : A 50 SER OG : rot -84:sc= 1.19 USER MOD Single : A 58 THR OG1 : rot -79:sc= 1.26 USER MOD Single : A 59 TYR OH : rot 7:sc= 1.06 USER MOD Single : A 62 THR OG1 : rot 26:sc= 0.143 USER MOD Single : A 65 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 66 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 1 -8.135 13.416 16.805 1.00 25.00 N ATOM 2 CA ALA A 1 -6.796 12.842 17.042 1.00 25.00 C ATOM 3 C ALA A 1 -6.124 12.292 15.783 1.00 25.00 C ATOM 4 O ALA A 1 -6.414 11.225 15.286 1.00 25.00 O ATOM 5 CB ALA A 1 -6.929 11.746 18.110 1.00 25.00 C ATOM 0 H1 ALA A 1 -8.526 13.767 17.702 1.00 25.00 H new ATOM 0 H2 ALA A 1 -8.061 14.202 16.128 1.00 25.00 H new ATOM 0 H3 ALA A 1 -8.763 12.683 16.417 1.00 25.00 H new ATOM 0 HA ALA A 1 -6.144 13.647 17.381 1.00 25.00 H new ATOM 0 HB1 ALA A 1 -5.951 11.306 18.303 1.00 25.00 H new ATOM 0 HB2 ALA A 1 -7.320 12.180 19.030 1.00 25.00 H new ATOM 0 HB3 ALA A 1 -7.611 10.973 17.755 1.00 25.00 H new ATOM 10 N TYR A 2 -5.195 13.082 15.243 1.00 25.00 N ATOM 11 CA TYR A 2 -4.457 12.695 14.045 1.00 25.00 C ATOM 12 C TYR A 2 -3.122 12.087 14.451 1.00 25.00 C ATOM 13 O TYR A 2 -2.677 12.252 15.585 1.00 25.00 O ATOM 14 CB TYR A 2 -4.246 13.906 13.138 1.00 25.00 C ATOM 15 CG TYR A 2 -4.255 13.548 11.668 1.00 25.00 C ATOM 16 CD1 TYR A 2 -3.055 13.441 10.937 1.00 25.00 C ATOM 17 CD2 TYR A 2 -5.472 13.313 10.996 1.00 25.00 C ATOM 18 CE1 TYR A 2 -3.070 13.093 9.559 1.00 25.00 C ATOM 19 CE2 TYR A 2 -5.490 12.967 9.618 1.00 25.00 C ATOM 20 CZ TYR A 2 -4.289 12.865 8.915 1.00 25.00 C ATOM 21 OH TYR A 2 -4.315 12.538 7.583 1.00 25.00 O ATOM 0 H TYR A 2 -4.937 13.995 15.619 1.00 25.00 H new ATOM 0 HA TYR A 2 -5.031 11.954 13.489 1.00 25.00 H new ATOM 0 HB2 TYR A 2 -5.028 14.640 13.333 1.00 25.00 H new ATOM 0 HB3 TYR A 2 -3.296 14.378 13.386 1.00 25.00 H new ATOM 0 HD1 TYR A 2 -2.112 13.626 11.430 1.00 25.00 H new ATOM 0 HD2 TYR A 2 -6.403 13.397 11.536 1.00 25.00 H new ATOM 0 HE1 TYR A 2 -2.143 13.005 9.012 1.00 25.00 H new ATOM 0 HE2 TYR A 2 -6.429 12.784 9.117 1.00 25.00 H new ATOM 0 HH TYR A 2 -5.243 12.413 7.295 1.00 25.00 H new ATOM 31 N ARG A 3 -2.490 11.377 13.526 1.00 25.00 N ATOM 32 CA ARG A 3 -1.219 10.704 13.799 1.00 25.00 C ATOM 33 C ARG A 3 -0.072 11.413 13.074 1.00 25.00 C ATOM 34 O ARG A 3 -0.287 12.035 12.035 1.00 25.00 O ATOM 35 CB ARG A 3 -1.315 9.227 13.388 1.00 25.00 C ATOM 36 CG ARG A 3 -1.710 8.973 11.934 1.00 25.00 C ATOM 37 CD ARG A 3 -1.750 7.473 11.666 1.00 25.00 C ATOM 38 NE ARG A 3 -2.337 7.157 10.352 1.00 25.00 N ATOM 39 CZ ARG A 3 -2.487 5.931 9.857 1.00 25.00 C ATOM 40 NH1 ARG A 3 -2.104 4.859 10.507 1.00 25.00 N ATOM 41 NH2 ARG A 3 -3.037 5.781 8.685 1.00 25.00 N ATOM 0 H ARG A 3 -2.836 11.250 12.575 1.00 25.00 H new ATOM 0 HA ARG A 3 -1.010 10.749 14.868 1.00 25.00 H new ATOM 0 HB2 ARG A 3 -0.351 8.753 13.572 1.00 25.00 H new ATOM 0 HB3 ARG A 3 -2.041 8.734 14.035 1.00 25.00 H new ATOM 0 HG2 ARG A 3 -2.685 9.415 11.730 1.00 25.00 H new ATOM 0 HG3 ARG A 3 -0.996 9.453 11.264 1.00 25.00 H new ATOM 0 HD2 ARG A 3 -0.739 7.070 11.716 1.00 25.00 H new ATOM 0 HD3 ARG A 3 -2.329 6.981 12.448 1.00 25.00 H new ATOM 0 HE ARG A 3 -2.653 7.938 9.777 1.00 25.00 H new ATOM 0 HH11 ARG A 3 -1.673 4.947 11.427 1.00 25.00 H new ATOM 0 HH12 ARG A 3 -2.237 3.937 10.092 1.00 25.00 H new ATOM 0 HH21 ARG A 3 -3.347 6.598 8.159 1.00 25.00 H new ATOM 0 HH22 ARG A 3 -3.158 4.847 8.294 1.00 25.00 H new ATOM 55 N PRO A 4 1.150 11.364 13.640 1.00 25.00 N ATOM 56 CA PRO A 4 2.272 12.068 13.010 1.00 25.00 C ATOM 57 C PRO A 4 2.829 11.354 11.778 1.00 25.00 C ATOM 58 O PRO A 4 2.418 10.240 11.462 1.00 25.00 O ATOM 59 CB PRO A 4 3.311 12.102 14.133 1.00 25.00 C ATOM 60 CG PRO A 4 3.080 10.841 14.858 1.00 25.00 C ATOM 61 CD PRO A 4 1.580 10.696 14.887 1.00 25.00 C ATOM 0 HA PRO A 4 1.977 13.047 12.631 1.00 25.00 H new ATOM 0 HB2 PRO A 4 4.326 12.157 13.739 1.00 25.00 H new ATOM 0 HB3 PRO A 4 3.173 12.968 14.781 1.00 25.00 H new ATOM 0 HG2 PRO A 4 3.551 9.999 14.351 1.00 25.00 H new ATOM 0 HG3 PRO A 4 3.495 10.880 15.865 1.00 25.00 H new ATOM 0 HD2 PRO A 4 1.277 9.649 14.908 1.00 25.00 H new ATOM 0 HD3 PRO A 4 1.147 11.170 15.768 1.00 25.00 H new ATOM 69 N SER A 5 3.794 12.022 11.143 1.00 25.00 N ATOM 70 CA SER A 5 4.512 11.558 9.940 1.00 25.00 C ATOM 71 C SER A 5 3.680 11.667 8.663 1.00 25.00 C ATOM 72 O SER A 5 2.678 10.995 8.484 1.00 25.00 O ATOM 73 CB SER A 5 5.064 10.134 10.092 1.00 25.00 C ATOM 74 OG SER A 5 6.056 9.883 9.113 1.00 25.00 O ATOM 0 H SER A 5 4.114 12.937 11.460 1.00 25.00 H new ATOM 0 HA SER A 5 5.357 12.240 9.841 1.00 25.00 H new ATOM 0 HB2 SER A 5 5.486 10.005 11.089 1.00 25.00 H new ATOM 0 HB3 SER A 5 4.255 9.411 9.993 1.00 25.00 H new ATOM 0 HG SER A 5 5.657 9.402 8.359 1.00 25.00 H new ATOM 80 N GLU A 6 4.133 12.532 7.765 1.00 25.00 N ATOM 81 CA GLU A 6 3.465 12.742 6.478 1.00 25.00 C ATOM 82 C GLU A 6 3.897 11.684 5.465 1.00 25.00 C ATOM 83 O GLU A 6 3.376 11.609 4.355 1.00 25.00 O ATOM 84 CB GLU A 6 3.789 14.141 5.949 1.00 25.00 C ATOM 85 CG GLU A 6 5.237 14.341 5.499 1.00 25.00 C ATOM 86 CD GLU A 6 5.546 15.778 5.196 1.00 25.00 C ATOM 87 OE1 GLU A 6 5.488 16.656 6.004 1.00 25.00 O ATOM 88 OE2 GLU A 6 5.895 15.985 3.976 1.00 25.00 O ATOM 0 H GLU A 6 4.966 13.105 7.902 1.00 25.00 H new ATOM 0 HA GLU A 6 2.389 12.654 6.626 1.00 25.00 H new ATOM 0 HB2 GLU A 6 3.130 14.357 5.108 1.00 25.00 H new ATOM 0 HB3 GLU A 6 3.562 14.869 6.728 1.00 25.00 H new ATOM 0 HG2 GLU A 6 5.910 13.984 6.278 1.00 25.00 H new ATOM 0 HG3 GLU A 6 5.426 13.736 4.612 1.00 25.00 H new ATOM 96 N THR A 7 4.870 10.883 5.865 1.00 25.00 N ATOM 97 CA THR A 7 5.371 9.788 5.044 1.00 25.00 C ATOM 98 C THR A 7 5.115 8.480 5.783 1.00 25.00 C ATOM 99 O THR A 7 5.086 8.432 7.015 1.00 25.00 O ATOM 100 CB THR A 7 6.880 9.943 4.754 1.00 25.00 C ATOM 101 OG1 THR A 7 7.581 10.154 5.983 1.00 25.00 O ATOM 102 CG2 THR A 7 7.144 11.136 3.849 1.00 25.00 C ATOM 0 H THR A 7 5.337 10.971 6.768 1.00 25.00 H new ATOM 0 HA THR A 7 4.853 9.795 4.085 1.00 25.00 H new ATOM 0 HB THR A 7 7.223 9.034 4.260 1.00 25.00 H new ATOM 0 HG1 THR A 7 8.539 10.251 5.801 1.00 25.00 H new ATOM 0 HG21 THR A 7 8.214 11.221 3.662 1.00 25.00 H new ATOM 0 HG22 THR A 7 6.620 10.998 2.903 1.00 25.00 H new ATOM 0 HG23 THR A 7 6.787 12.045 4.332 1.00 25.00 H new ATOM 110 N LEU A 8 4.897 7.429 5.014 1.00 25.00 N ATOM 111 CA LEU A 8 4.567 6.112 5.529 1.00 25.00 C ATOM 112 C LEU A 8 5.698 5.161 5.187 1.00 25.00 C ATOM 113 O LEU A 8 6.050 4.983 4.022 1.00 25.00 O ATOM 114 CB LEU A 8 3.276 5.640 4.872 1.00 25.00 C ATOM 115 CG LEU A 8 2.562 4.445 5.490 1.00 25.00 C ATOM 116 CD1 LEU A 8 1.979 4.780 6.863 1.00 25.00 C ATOM 117 CD2 LEU A 8 1.452 4.031 4.545 1.00 25.00 C ATOM 0 H LEU A 8 4.945 7.467 3.996 1.00 25.00 H new ATOM 0 HA LEU A 8 4.433 6.144 6.610 1.00 25.00 H new ATOM 0 HB2 LEU A 8 2.579 6.478 4.862 1.00 25.00 H new ATOM 0 HB3 LEU A 8 3.498 5.397 3.833 1.00 25.00 H new ATOM 0 HG LEU A 8 3.277 3.635 5.635 1.00 25.00 H new ATOM 0 HD11 LEU A 8 1.478 3.902 7.270 1.00 25.00 H new ATOM 0 HD12 LEU A 8 2.782 5.084 7.535 1.00 25.00 H new ATOM 0 HD13 LEU A 8 1.261 5.594 6.765 1.00 25.00 H new ATOM 0 HD21 LEU A 8 0.921 3.175 4.961 1.00 25.00 H new ATOM 0 HD22 LEU A 8 0.757 4.861 4.414 1.00 25.00 H new ATOM 0 HD23 LEU A 8 1.879 3.759 3.580 1.00 25.00 H new ATOM 129 N CYS A 9 6.306 4.592 6.212 1.00 25.00 N ATOM 130 CA CYS A 9 7.495 3.771 6.025 1.00 25.00 C ATOM 131 C CYS A 9 7.587 2.673 7.077 1.00 25.00 C ATOM 132 O CYS A 9 6.879 2.702 8.082 1.00 25.00 O ATOM 133 CB CYS A 9 8.735 4.668 6.109 1.00 25.00 C ATOM 134 SG CYS A 9 10.027 4.264 4.889 1.00 25.00 S ATOM 0 H CYS A 9 6.000 4.681 7.181 1.00 25.00 H new ATOM 0 HA CYS A 9 7.435 3.292 5.048 1.00 25.00 H new ATOM 0 HB2 CYS A 9 8.430 5.705 5.970 1.00 25.00 H new ATOM 0 HB3 CYS A 9 9.159 4.592 7.110 1.00 25.00 H new ATOM 139 N GLY A 10 8.475 1.717 6.854 1.00 25.00 N ATOM 140 CA GLY A 10 8.662 0.638 7.811 1.00 25.00 C ATOM 141 C GLY A 10 7.437 -0.245 7.902 1.00 25.00 C ATOM 142 O GLY A 10 6.718 -0.431 6.918 1.00 25.00 O ATOM 0 H GLY A 10 9.072 1.666 6.028 1.00 25.00 H new ATOM 0 HA2 GLY A 10 9.523 0.037 7.519 1.00 25.00 H new ATOM 0 HA3 GLY A 10 8.883 1.056 8.793 1.00 25.00 H new ATOM 146 N GLY A 11 7.179 -0.766 9.093 1.00 25.00 N ATOM 147 CA GLY A 11 6.021 -1.620 9.302 1.00 25.00 C ATOM 148 C GLY A 11 4.715 -0.888 9.081 1.00 25.00 C ATOM 149 O GLY A 11 3.747 -1.488 8.672 1.00 25.00 O ATOM 0 H GLY A 11 7.752 -0.613 9.923 1.00 25.00 H new ATOM 0 HA2 GLY A 11 6.075 -2.473 8.625 1.00 25.00 H new ATOM 0 HA3 GLY A 11 6.044 -2.017 10.317 1.00 25.00 H new ATOM 153 N GLU A 12 4.705 0.425 9.268 1.00 25.00 N ATOM 154 CA GLU A 12 3.478 1.206 9.087 1.00 25.00 C ATOM 155 C GLU A 12 2.962 1.100 7.655 1.00 25.00 C ATOM 156 O GLU A 12 1.757 1.154 7.411 1.00 25.00 O ATOM 157 CB GLU A 12 3.720 2.683 9.415 1.00 25.00 C ATOM 158 CG GLU A 12 4.283 2.942 10.809 1.00 25.00 C ATOM 159 CD GLU A 12 4.377 4.410 11.129 1.00 25.00 C ATOM 160 OE1 GLU A 12 4.279 4.858 12.231 1.00 25.00 O ATOM 161 OE2 GLU A 12 4.569 5.158 10.095 1.00 25.00 O ATOM 0 H GLU A 12 5.521 0.972 9.542 1.00 25.00 H new ATOM 0 HA GLU A 12 2.733 0.796 9.769 1.00 25.00 H new ATOM 0 HB2 GLU A 12 4.408 3.097 8.678 1.00 25.00 H new ATOM 0 HB3 GLU A 12 2.779 3.223 9.312 1.00 25.00 H new ATOM 0 HG2 GLU A 12 3.651 2.452 11.549 1.00 25.00 H new ATOM 0 HG3 GLU A 12 5.273 2.492 10.887 1.00 25.00 H new ATOM 168 N LEU A 13 3.873 0.936 6.703 1.00 25.00 N ATOM 169 CA LEU A 13 3.476 0.789 5.307 1.00 25.00 C ATOM 170 C LEU A 13 2.794 -0.551 5.118 1.00 25.00 C ATOM 171 O LEU A 13 1.756 -0.646 4.483 1.00 25.00 O ATOM 172 CB LEU A 13 4.690 0.873 4.375 1.00 25.00 C ATOM 173 CG LEU A 13 4.545 1.809 3.168 1.00 25.00 C ATOM 174 CD1 LEU A 13 5.812 1.733 2.324 1.00 25.00 C ATOM 175 CD2 LEU A 13 3.332 1.519 2.306 1.00 25.00 C ATOM 0 H LEU A 13 4.879 0.902 6.868 1.00 25.00 H new ATOM 0 HA LEU A 13 2.792 1.600 5.057 1.00 25.00 H new ATOM 0 HB2 LEU A 13 5.551 1.197 4.960 1.00 25.00 H new ATOM 0 HB3 LEU A 13 4.912 -0.129 4.008 1.00 25.00 H new ATOM 0 HG LEU A 13 4.397 2.814 3.564 1.00 25.00 H new ATOM 0 HD11 LEU A 13 5.717 2.396 1.464 1.00 25.00 H new ATOM 0 HD12 LEU A 13 6.668 2.039 2.925 1.00 25.00 H new ATOM 0 HD13 LEU A 13 5.958 0.710 1.979 1.00 25.00 H new ATOM 0 HD21 LEU A 13 3.300 2.223 1.474 1.00 25.00 H new ATOM 0 HD22 LEU A 13 3.396 0.502 1.919 1.00 25.00 H new ATOM 0 HD23 LEU A 13 2.427 1.623 2.904 1.00 25.00 H new ATOM 187 N VAL A 14 3.391 -1.581 5.692 1.00 25.00 N ATOM 188 CA VAL A 14 2.874 -2.945 5.599 1.00 25.00 C ATOM 189 C VAL A 14 1.508 -3.033 6.278 1.00 25.00 C ATOM 190 O VAL A 14 0.582 -3.621 5.734 1.00 25.00 O ATOM 191 CB VAL A 14 3.869 -3.952 6.265 1.00 25.00 C ATOM 192 CG1 VAL A 14 3.326 -5.378 6.233 1.00 25.00 C ATOM 193 CG2 VAL A 14 5.230 -3.906 5.549 1.00 25.00 C ATOM 0 H VAL A 14 4.249 -1.500 6.237 1.00 25.00 H new ATOM 0 HA VAL A 14 2.766 -3.206 4.546 1.00 25.00 H new ATOM 0 HB VAL A 14 3.991 -3.654 7.306 1.00 25.00 H new ATOM 0 HG11 VAL A 14 4.043 -6.051 6.704 1.00 25.00 H new ATOM 0 HG12 VAL A 14 2.380 -5.419 6.773 1.00 25.00 H new ATOM 0 HG13 VAL A 14 3.167 -5.684 5.199 1.00 25.00 H new ATOM 0 HG21 VAL A 14 5.914 -4.611 6.022 1.00 25.00 H new ATOM 0 HG22 VAL A 14 5.099 -4.175 4.501 1.00 25.00 H new ATOM 0 HG23 VAL A 14 5.643 -2.899 5.617 1.00 25.00 H new ATOM 203 N ASP A 15 1.377 -2.413 7.439 1.00 25.00 N ATOM 204 CA ASP A 15 0.123 -2.430 8.197 1.00 25.00 C ATOM 205 C ASP A 15 -0.985 -1.752 7.398 1.00 25.00 C ATOM 206 O ASP A 15 -2.116 -2.231 7.331 1.00 25.00 O ATOM 207 CB ASP A 15 0.301 -1.688 9.528 1.00 25.00 C ATOM 208 CG ASP A 15 1.362 -2.320 10.425 1.00 25.00 C ATOM 209 OD1 ASP A 15 1.598 -3.543 10.326 1.00 25.00 O ATOM 210 OD2 ASP A 15 1.985 -1.567 11.210 1.00 25.00 O ATOM 0 H ASP A 15 2.127 -1.886 7.886 1.00 25.00 H new ATOM 0 HA ASP A 15 -0.148 -3.468 8.389 1.00 25.00 H new ATOM 0 HB2 ASP A 15 0.573 -0.652 9.327 1.00 25.00 H new ATOM 0 HB3 ASP A 15 -0.651 -1.670 10.058 1.00 25.00 H new ATOM 215 N THR A 16 -0.653 -0.642 6.759 1.00 25.00 N ATOM 216 CA THR A 16 -1.628 0.075 5.941 1.00 25.00 C ATOM 217 C THR A 16 -1.981 -0.741 4.702 1.00 25.00 C ATOM 218 O THR A 16 -3.134 -0.800 4.307 1.00 25.00 O ATOM 219 CB THR A 16 -1.088 1.450 5.512 1.00 25.00 C ATOM 220 OG1 THR A 16 -0.693 2.185 6.675 1.00 25.00 O ATOM 221 CG2 THR A 16 -2.142 2.270 4.780 1.00 25.00 C ATOM 0 H THR A 16 0.274 -0.218 6.788 1.00 25.00 H new ATOM 0 HA THR A 16 -2.523 0.225 6.545 1.00 25.00 H new ATOM 0 HB THR A 16 -0.246 1.277 4.842 1.00 25.00 H new ATOM 0 HG1 THR A 16 0.154 1.828 7.015 1.00 25.00 H new ATOM 0 HG21 THR A 16 -1.720 3.234 4.495 1.00 25.00 H new ATOM 0 HG22 THR A 16 -2.463 1.735 3.886 1.00 25.00 H new ATOM 0 HG23 THR A 16 -2.999 2.429 5.435 1.00 25.00 H new ATOM 229 N LEU A 17 -1.001 -1.403 4.106 1.00 25.00 N ATOM 230 CA LEU A 17 -1.254 -2.242 2.936 1.00 25.00 C ATOM 231 C LEU A 17 -2.180 -3.404 3.304 1.00 25.00 C ATOM 232 O LEU A 17 -3.078 -3.743 2.539 1.00 25.00 O ATOM 233 CB LEU A 17 0.067 -2.762 2.363 1.00 25.00 C ATOM 234 CG LEU A 17 0.798 -1.771 1.439 1.00 25.00 C ATOM 235 CD1 LEU A 17 2.294 -2.038 1.425 1.00 25.00 C ATOM 236 CD2 LEU A 17 0.255 -1.858 0.009 1.00 25.00 C ATOM 0 H LEU A 17 -0.027 -1.379 4.408 1.00 25.00 H new ATOM 0 HA LEU A 17 -1.748 -1.641 2.173 1.00 25.00 H new ATOM 0 HB2 LEU A 17 0.728 -3.024 3.189 1.00 25.00 H new ATOM 0 HB3 LEU A 17 -0.129 -3.679 1.808 1.00 25.00 H new ATOM 0 HG LEU A 17 0.621 -0.769 1.830 1.00 25.00 H new ATOM 0 HD11 LEU A 17 2.785 -1.323 0.764 1.00 25.00 H new ATOM 0 HD12 LEU A 17 2.692 -1.932 2.434 1.00 25.00 H new ATOM 0 HD13 LEU A 17 2.480 -3.050 1.066 1.00 25.00 H new ATOM 0 HD21 LEU A 17 0.786 -1.149 -0.626 1.00 25.00 H new ATOM 0 HD22 LEU A 17 0.400 -2.868 -0.375 1.00 25.00 H new ATOM 0 HD23 LEU A 17 -0.809 -1.619 0.008 1.00 25.00 H new ATOM 248 N GLN A 18 -2.021 -3.957 4.500 1.00 25.00 N ATOM 249 CA GLN A 18 -2.932 -5.002 4.979 1.00 25.00 C ATOM 250 C GLN A 18 -4.335 -4.435 5.167 1.00 25.00 C ATOM 251 O GLN A 18 -5.311 -5.070 4.802 1.00 25.00 O ATOM 252 CB GLN A 18 -2.461 -5.581 6.318 1.00 25.00 C ATOM 253 CG GLN A 18 -1.238 -6.470 6.218 1.00 25.00 C ATOM 254 CD GLN A 18 -0.773 -6.964 7.572 1.00 25.00 C ATOM 255 OE1 GLN A 18 -1.555 -7.123 8.491 1.00 25.00 O ATOM 256 NE2 GLN A 18 0.501 -7.220 7.688 1.00 25.00 N ATOM 0 H GLN A 18 -1.279 -3.706 5.154 1.00 25.00 H new ATOM 0 HA GLN A 18 -2.941 -5.793 4.229 1.00 25.00 H new ATOM 0 HB2 GLN A 18 -2.243 -4.759 6.999 1.00 25.00 H new ATOM 0 HB3 GLN A 18 -3.277 -6.153 6.760 1.00 25.00 H new ATOM 0 HG2 GLN A 18 -1.464 -7.325 5.580 1.00 25.00 H new ATOM 0 HG3 GLN A 18 -0.429 -5.919 5.738 1.00 25.00 H new ATOM 0 HE21 GLN A 18 1.125 -7.074 6.894 1.00 25.00 H new ATOM 0 HE22 GLN A 18 0.873 -7.566 8.572 1.00 25.00 H new ATOM 265 N PHE A 19 -4.437 -3.239 5.724 1.00 25.00 N ATOM 266 CA PHE A 19 -5.739 -2.611 5.947 1.00 25.00 C ATOM 267 C PHE A 19 -6.471 -2.293 4.639 1.00 25.00 C ATOM 268 O PHE A 19 -7.666 -2.538 4.514 1.00 25.00 O ATOM 269 CB PHE A 19 -5.553 -1.321 6.751 1.00 25.00 C ATOM 270 CG PHE A 19 -6.833 -0.568 6.987 1.00 25.00 C ATOM 271 CD1 PHE A 19 -7.170 0.534 6.175 1.00 25.00 C ATOM 272 CD2 PHE A 19 -7.716 -0.958 8.009 1.00 25.00 C ATOM 273 CE1 PHE A 19 -8.378 1.244 6.379 1.00 25.00 C ATOM 274 CE2 PHE A 19 -8.929 -0.255 8.226 1.00 25.00 C ATOM 275 CZ PHE A 19 -9.260 0.848 7.407 1.00 25.00 C ATOM 0 H PHE A 19 -3.640 -2.681 6.031 1.00 25.00 H new ATOM 0 HA PHE A 19 -6.352 -3.323 6.499 1.00 25.00 H new ATOM 0 HB2 PHE A 19 -5.102 -1.564 7.713 1.00 25.00 H new ATOM 0 HB3 PHE A 19 -4.852 -0.673 6.225 1.00 25.00 H new ATOM 0 HD1 PHE A 19 -6.498 0.841 5.387 1.00 25.00 H new ATOM 0 HD2 PHE A 19 -7.468 -1.802 8.636 1.00 25.00 H new ATOM 0 HE1 PHE A 19 -8.624 2.086 5.749 1.00 25.00 H new ATOM 0 HE2 PHE A 19 -9.598 -0.562 9.016 1.00 25.00 H new ATOM 0 HZ PHE A 19 -10.183 1.385 7.567 1.00 25.00 H new ATOM 285 N VAL A 20 -5.762 -1.719 3.678 1.00 25.00 N ATOM 286 CA VAL A 20 -6.379 -1.296 2.419 1.00 25.00 C ATOM 287 C VAL A 20 -6.709 -2.487 1.521 1.00 25.00 C ATOM 288 O VAL A 20 -7.783 -2.535 0.912 1.00 25.00 O ATOM 289 CB VAL A 20 -5.446 -0.297 1.661 1.00 25.00 C ATOM 290 CG1 VAL A 20 -6.016 0.078 0.286 1.00 25.00 C ATOM 291 CG2 VAL A 20 -5.265 0.985 2.488 1.00 25.00 C ATOM 0 H VAL A 20 -4.761 -1.534 3.741 1.00 25.00 H new ATOM 0 HA VAL A 20 -7.315 -0.795 2.668 1.00 25.00 H new ATOM 0 HB VAL A 20 -4.486 -0.793 1.517 1.00 25.00 H new ATOM 0 HG11 VAL A 20 -5.340 0.774 -0.211 1.00 25.00 H new ATOM 0 HG12 VAL A 20 -6.122 -0.821 -0.321 1.00 25.00 H new ATOM 0 HG13 VAL A 20 -6.991 0.548 0.412 1.00 25.00 H new ATOM 0 HG21 VAL A 20 -4.613 1.675 1.952 1.00 25.00 H new ATOM 0 HG22 VAL A 20 -6.236 1.454 2.649 1.00 25.00 H new ATOM 0 HG23 VAL A 20 -4.817 0.737 3.450 1.00 25.00 H new ATOM 301 N CYS A 21 -5.800 -3.443 1.410 1.00 25.00 N ATOM 302 CA CYS A 21 -6.013 -4.564 0.499 1.00 25.00 C ATOM 303 C CYS A 21 -6.782 -5.717 1.132 1.00 25.00 C ATOM 304 O CYS A 21 -7.501 -6.437 0.438 1.00 25.00 O ATOM 305 CB CYS A 21 -4.674 -5.059 -0.028 1.00 25.00 C ATOM 306 SG CYS A 21 -3.747 -3.749 -0.892 1.00 25.00 S ATOM 0 H CYS A 21 -4.922 -3.469 1.928 1.00 25.00 H new ATOM 0 HA CYS A 21 -6.629 -4.193 -0.320 1.00 25.00 H new ATOM 0 HB2 CYS A 21 -4.077 -5.438 0.801 1.00 25.00 H new ATOM 0 HB3 CYS A 21 -4.840 -5.894 -0.709 1.00 25.00 H new ATOM 311 N GLY A 22 -6.670 -5.882 2.438 1.00 25.00 N ATOM 312 CA GLY A 22 -7.384 -6.952 3.111 1.00 25.00 C ATOM 313 C GLY A 22 -6.873 -8.323 2.716 1.00 25.00 C ATOM 314 O GLY A 22 -5.680 -8.533 2.491 1.00 25.00 O ATOM 0 H GLY A 22 -6.099 -5.297 3.047 1.00 25.00 H new ATOM 0 HA2 GLY A 22 -7.287 -6.828 4.190 1.00 25.00 H new ATOM 0 HA3 GLY A 22 -8.446 -6.881 2.876 1.00 25.00 H new ATOM 318 N ASP A 23 -7.806 -9.255 2.601 1.00 25.00 N ATOM 319 CA ASP A 23 -7.529 -10.650 2.247 1.00 25.00 C ATOM 320 C ASP A 23 -7.006 -10.814 0.823 1.00 25.00 C ATOM 321 O ASP A 23 -6.402 -11.829 0.488 1.00 25.00 O ATOM 322 CB ASP A 23 -8.820 -11.468 2.385 1.00 25.00 C ATOM 323 CG ASP A 23 -9.905 -11.034 1.389 1.00 25.00 C ATOM 324 OD1 ASP A 23 -10.461 -11.906 0.702 1.00 25.00 O ATOM 325 OD2 ASP A 23 -10.205 -9.813 1.312 1.00 25.00 O ATOM 0 H ASP A 23 -8.797 -9.066 2.753 1.00 25.00 H new ATOM 0 HA ASP A 23 -6.753 -11.001 2.927 1.00 25.00 H new ATOM 0 HB2 ASP A 23 -8.595 -12.524 2.233 1.00 25.00 H new ATOM 0 HB3 ASP A 23 -9.203 -11.366 3.400 1.00 25.00 H new ATOM 330 N ARG A 24 -7.227 -9.806 -0.010 1.00 25.00 N ATOM 331 CA ARG A 24 -6.801 -9.849 -1.413 1.00 25.00 C ATOM 332 C ARG A 24 -5.281 -9.857 -1.552 1.00 25.00 C ATOM 333 O ARG A 24 -4.755 -10.297 -2.569 1.00 25.00 O ATOM 334 CB ARG A 24 -7.387 -8.658 -2.169 1.00 25.00 C ATOM 335 CG ARG A 24 -8.922 -8.673 -2.212 1.00 25.00 C ATOM 336 CD ARG A 24 -9.487 -7.362 -2.737 1.00 25.00 C ATOM 337 NE ARG A 24 -9.273 -6.273 -1.773 1.00 25.00 N ATOM 338 CZ ARG A 24 -9.662 -5.016 -1.921 1.00 25.00 C ATOM 339 NH1 ARG A 24 -10.294 -4.599 -2.991 1.00 25.00 N ATOM 340 NH2 ARG A 24 -9.411 -4.159 -0.974 1.00 25.00 N ATOM 0 H ARG A 24 -7.700 -8.943 0.258 1.00 25.00 H new ATOM 0 HA ARG A 24 -7.173 -10.779 -1.842 1.00 25.00 H new ATOM 0 HB2 ARG A 24 -7.051 -7.734 -1.698 1.00 25.00 H new ATOM 0 HB3 ARG A 24 -7.000 -8.655 -3.188 1.00 25.00 H new ATOM 0 HG2 ARG A 24 -9.260 -9.493 -2.845 1.00 25.00 H new ATOM 0 HG3 ARG A 24 -9.311 -8.862 -1.212 1.00 25.00 H new ATOM 0 HD2 ARG A 24 -9.012 -7.111 -3.686 1.00 25.00 H new ATOM 0 HD3 ARG A 24 -10.553 -7.474 -2.934 1.00 25.00 H new ATOM 0 HE ARG A 24 -8.780 -6.507 -0.911 1.00 25.00 H new ATOM 0 HH11 ARG A 24 -10.502 -5.251 -3.747 1.00 25.00 H new ATOM 0 HH12 ARG A 24 -10.577 -3.622 -3.068 1.00 25.00 H new ATOM 0 HH21 ARG A 24 -8.921 -4.459 -0.132 1.00 25.00 H new ATOM 0 HH22 ARG A 24 -9.705 -3.187 -1.074 1.00 25.00 H new ATOM 354 N GLY A 25 -4.580 -9.390 -0.528 1.00 25.00 N ATOM 355 CA GLY A 25 -3.129 -9.397 -0.551 1.00 25.00 C ATOM 356 C GLY A 25 -2.566 -8.207 -1.295 1.00 25.00 C ATOM 357 O GLY A 25 -3.303 -7.414 -1.880 1.00 25.00 O ATOM 0 H GLY A 25 -4.991 -9.005 0.322 1.00 25.00 H new ATOM 0 HA2 GLY A 25 -2.751 -9.397 0.471 1.00 25.00 H new ATOM 0 HA3 GLY A 25 -2.779 -10.316 -1.020 1.00 25.00 H new ATOM 361 N PHE A 26 -1.253 -8.062 -1.246 1.00 25.00 N ATOM 362 CA PHE A 26 -0.565 -6.925 -1.853 1.00 25.00 C ATOM 363 C PHE A 26 0.884 -7.306 -2.094 1.00 25.00 C ATOM 364 O PHE A 26 1.347 -8.332 -1.590 1.00 25.00 O ATOM 365 CB PHE A 26 -0.631 -5.724 -0.906 1.00 25.00 C ATOM 366 CG PHE A 26 0.078 -5.947 0.404 1.00 25.00 C ATOM 367 CD1 PHE A 26 1.455 -5.675 0.533 1.00 25.00 C ATOM 368 CD2 PHE A 26 -0.628 -6.432 1.522 1.00 25.00 C ATOM 369 CE1 PHE A 26 2.124 -5.898 1.763 1.00 25.00 C ATOM 370 CE2 PHE A 26 0.033 -6.656 2.752 1.00 25.00 C ATOM 371 CZ PHE A 26 1.408 -6.385 2.871 1.00 25.00 C ATOM 0 H PHE A 26 -0.630 -8.726 -0.786 1.00 25.00 H new ATOM 0 HA PHE A 26 -1.041 -6.661 -2.797 1.00 25.00 H new ATOM 0 HB2 PHE A 26 -0.195 -4.857 -1.402 1.00 25.00 H new ATOM 0 HB3 PHE A 26 -1.676 -5.486 -0.708 1.00 25.00 H new ATOM 0 HD1 PHE A 26 2.006 -5.293 -0.314 1.00 25.00 H new ATOM 0 HD2 PHE A 26 -1.686 -6.635 1.439 1.00 25.00 H new ATOM 0 HE1 PHE A 26 3.181 -5.694 1.849 1.00 25.00 H new ATOM 0 HE2 PHE A 26 -0.518 -7.035 3.600 1.00 25.00 H new ATOM 0 HZ PHE A 26 1.913 -6.551 3.811 1.00 25.00 H new ATOM 381 N TYR A 27 1.619 -6.469 -2.814 1.00 25.00 N ATOM 382 CA TYR A 27 3.047 -6.700 -3.028 1.00 25.00 C ATOM 383 C TYR A 27 3.854 -5.406 -3.076 1.00 25.00 C ATOM 384 O TYR A 27 3.341 -4.329 -3.357 1.00 25.00 O ATOM 385 CB TYR A 27 3.277 -7.501 -4.322 1.00 25.00 C ATOM 386 CG TYR A 27 2.259 -7.234 -5.417 1.00 25.00 C ATOM 387 CD1 TYR A 27 1.505 -8.295 -5.957 1.00 25.00 C ATOM 388 CD2 TYR A 27 2.036 -5.930 -5.915 1.00 25.00 C ATOM 389 CE1 TYR A 27 0.539 -8.061 -6.966 1.00 25.00 C ATOM 390 CE2 TYR A 27 1.058 -5.693 -6.920 1.00 25.00 C ATOM 391 CZ TYR A 27 0.317 -6.766 -7.429 1.00 25.00 C ATOM 392 OH TYR A 27 -0.638 -6.556 -8.389 1.00 25.00 O ATOM 0 H TYR A 27 1.255 -5.627 -3.259 1.00 25.00 H new ATOM 0 HA TYR A 27 3.399 -7.274 -2.171 1.00 25.00 H new ATOM 0 HB2 TYR A 27 4.272 -7.272 -4.704 1.00 25.00 H new ATOM 0 HB3 TYR A 27 3.265 -8.564 -4.083 1.00 25.00 H new ATOM 0 HD1 TYR A 27 1.666 -9.300 -5.597 1.00 25.00 H new ATOM 0 HD2 TYR A 27 2.615 -5.104 -5.528 1.00 25.00 H new ATOM 0 HE1 TYR A 27 -0.025 -8.886 -7.376 1.00 25.00 H new ATOM 0 HE2 TYR A 27 0.888 -4.692 -7.288 1.00 25.00 H new ATOM 0 HH TYR A 27 -1.447 -6.193 -7.972 1.00 25.00 H new ATOM 402 N PHE A 28 5.147 -5.540 -2.823 1.00 25.00 N ATOM 403 CA PHE A 28 6.087 -4.429 -2.941 1.00 25.00 C ATOM 404 C PHE A 28 6.739 -4.588 -4.310 1.00 25.00 C ATOM 405 O PHE A 28 7.088 -5.697 -4.709 1.00 25.00 O ATOM 406 CB PHE A 28 7.159 -4.493 -1.846 1.00 25.00 C ATOM 407 CG PHE A 28 6.761 -3.820 -0.547 1.00 25.00 C ATOM 408 CD1 PHE A 28 7.501 -2.720 -0.067 1.00 25.00 C ATOM 409 CD2 PHE A 28 5.663 -4.277 0.206 1.00 25.00 C ATOM 410 CE1 PHE A 28 7.156 -2.089 1.158 1.00 25.00 C ATOM 411 CE2 PHE A 28 5.314 -3.653 1.433 1.00 25.00 C ATOM 412 CZ PHE A 28 6.061 -2.555 1.903 1.00 25.00 C ATOM 0 H PHE A 28 5.576 -6.418 -2.531 1.00 25.00 H new ATOM 0 HA PHE A 28 5.577 -3.472 -2.832 1.00 25.00 H new ATOM 0 HB2 PHE A 28 7.394 -5.538 -1.644 1.00 25.00 H new ATOM 0 HB3 PHE A 28 8.071 -4.028 -2.219 1.00 25.00 H new ATOM 0 HD1 PHE A 28 8.341 -2.352 -0.638 1.00 25.00 H new ATOM 0 HD2 PHE A 28 5.079 -5.112 -0.153 1.00 25.00 H new ATOM 0 HE1 PHE A 28 7.736 -1.251 1.516 1.00 25.00 H new ATOM 0 HE2 PHE A 28 4.476 -4.020 2.006 1.00 25.00 H new ATOM 0 HZ PHE A 28 5.793 -2.074 2.832 1.00 25.00 H new ATOM 422 N SER A 29 6.890 -3.492 -5.037 1.00 25.00 N ATOM 423 CA SER A 29 7.453 -3.545 -6.389 1.00 25.00 C ATOM 424 C SER A 29 8.977 -3.729 -6.389 1.00 25.00 C ATOM 425 O SER A 29 9.739 -2.768 -6.495 1.00 25.00 O ATOM 426 CB SER A 29 7.071 -2.291 -7.175 1.00 25.00 C ATOM 427 OG SER A 29 7.273 -2.486 -8.564 1.00 25.00 O ATOM 0 H SER A 29 6.634 -2.557 -4.721 1.00 25.00 H new ATOM 0 HA SER A 29 7.026 -4.422 -6.875 1.00 25.00 H new ATOM 0 HB2 SER A 29 6.027 -2.042 -6.986 1.00 25.00 H new ATOM 0 HB3 SER A 29 7.667 -1.446 -6.832 1.00 25.00 H new ATOM 0 HG SER A 29 6.535 -2.076 -9.063 1.00 25.00 H new ATOM 433 N ARG A 30 9.398 -4.980 -6.257 1.00 25.00 N ATOM 434 CA ARG A 30 10.820 -5.366 -6.306 1.00 25.00 C ATOM 435 C ARG A 30 11.497 -5.579 -7.689 1.00 25.00 C ATOM 436 O ARG A 30 12.660 -5.211 -7.856 1.00 25.00 O ATOM 437 CB ARG A 30 11.022 -6.630 -5.453 1.00 25.00 C ATOM 438 CG ARG A 30 12.058 -6.494 -4.339 1.00 25.00 C ATOM 439 CD ARG A 30 13.478 -6.328 -4.885 1.00 25.00 C ATOM 440 NE ARG A 30 14.489 -6.408 -3.816 1.00 25.00 N ATOM 441 CZ ARG A 30 15.789 -6.181 -3.974 1.00 25.00 C ATOM 442 NH1 ARG A 30 16.302 -5.840 -5.133 1.00 25.00 N ATOM 443 NH2 ARG A 30 16.587 -6.300 -2.950 1.00 25.00 N ATOM 0 H ARG A 30 8.766 -5.767 -6.112 1.00 25.00 H new ATOM 0 HA ARG A 30 11.326 -4.480 -5.922 1.00 25.00 H new ATOM 0 HB2 ARG A 30 10.066 -6.908 -5.009 1.00 25.00 H new ATOM 0 HB3 ARG A 30 11.319 -7.449 -6.108 1.00 25.00 H new ATOM 0 HG2 ARG A 30 11.808 -5.635 -3.716 1.00 25.00 H new ATOM 0 HG3 ARG A 30 12.018 -7.375 -3.699 1.00 25.00 H new ATOM 0 HD2 ARG A 30 13.674 -7.100 -5.629 1.00 25.00 H new ATOM 0 HD3 ARG A 30 13.562 -5.367 -5.393 1.00 25.00 H new ATOM 0 HE ARG A 30 14.166 -6.657 -2.881 1.00 25.00 H new ATOM 0 HH11 ARG A 30 15.698 -5.742 -5.949 1.00 25.00 H new ATOM 0 HH12 ARG A 30 17.305 -5.673 -5.218 1.00 25.00 H new ATOM 0 HH21 ARG A 30 16.212 -6.565 -2.039 1.00 25.00 H new ATOM 0 HH22 ARG A 30 17.586 -6.128 -3.060 1.00 25.00 H new ATOM 457 N PRO A 31 10.826 -6.243 -8.649 1.00 25.00 N ATOM 458 CA PRO A 31 11.435 -6.575 -9.945 1.00 25.00 C ATOM 459 C PRO A 31 11.435 -5.415 -10.954 1.00 25.00 C ATOM 460 O PRO A 31 11.104 -4.279 -10.610 1.00 25.00 O ATOM 461 CB PRO A 31 10.548 -7.731 -10.428 1.00 25.00 C ATOM 462 CG PRO A 31 9.211 -7.370 -9.932 1.00 25.00 C ATOM 463 CD PRO A 31 9.458 -6.781 -8.565 1.00 25.00 C ATOM 0 HA PRO A 31 12.493 -6.817 -9.850 1.00 25.00 H new ATOM 0 HB2 PRO A 31 10.562 -7.821 -11.514 1.00 25.00 H new ATOM 0 HB3 PRO A 31 10.881 -8.687 -10.025 1.00 25.00 H new ATOM 0 HG2 PRO A 31 8.724 -6.651 -10.591 1.00 25.00 H new ATOM 0 HG3 PRO A 31 8.560 -8.243 -9.876 1.00 25.00 H new ATOM 0 HD2 PRO A 31 8.736 -5.999 -8.331 1.00 25.00 H new ATOM 0 HD3 PRO A 31 9.374 -7.537 -7.784 1.00 25.00 H new ATOM 471 N ALA A 32 11.777 -5.743 -12.200 1.00 25.00 N ATOM 472 CA ALA A 32 11.815 -4.815 -13.342 1.00 25.00 C ATOM 473 C ALA A 32 12.990 -3.826 -13.299 1.00 25.00 C ATOM 474 O ALA A 32 14.149 -4.224 -13.353 1.00 25.00 O ATOM 475 CB ALA A 32 10.432 -4.093 -13.543 1.00 25.00 C ATOM 0 H ALA A 32 12.045 -6.693 -12.456 1.00 25.00 H new ATOM 0 HA ALA A 32 11.998 -5.430 -14.223 1.00 25.00 H new ATOM 0 HB1 ALA A 32 10.496 -3.415 -14.394 1.00 25.00 H new ATOM 0 HB2 ALA A 32 9.657 -4.837 -13.728 1.00 25.00 H new ATOM 0 HB3 ALA A 32 10.184 -3.526 -12.646 1.00 25.00 H new ATOM 481 N SER A 33 12.676 -2.543 -13.336 1.00 25.00 N ATOM 482 CA SER A 33 13.688 -1.496 -13.478 1.00 25.00 C ATOM 483 C SER A 33 14.788 -1.558 -12.421 1.00 25.00 C ATOM 484 O SER A 33 14.524 -1.553 -11.228 1.00 25.00 O ATOM 485 CB SER A 33 13.029 -0.120 -13.421 1.00 25.00 C ATOM 486 OG SER A 33 11.945 -0.052 -14.340 1.00 25.00 O ATOM 0 H SER A 33 11.720 -2.193 -13.269 1.00 25.00 H new ATOM 0 HA SER A 33 14.160 -1.666 -14.446 1.00 25.00 H new ATOM 0 HB2 SER A 33 12.671 0.077 -12.411 1.00 25.00 H new ATOM 0 HB3 SER A 33 13.762 0.652 -13.656 1.00 25.00 H new ATOM 0 HG SER A 33 11.737 0.886 -14.532 1.00 25.00 H new ATOM 492 N ARG A 34 16.029 -1.571 -12.892 1.00 25.00 N ATOM 493 CA ARG A 34 17.210 -1.641 -12.021 1.00 25.00 C ATOM 494 C ARG A 34 17.408 -0.376 -11.194 1.00 25.00 C ATOM 495 O ARG A 34 18.071 -0.410 -10.170 1.00 25.00 O ATOM 496 CB ARG A 34 18.470 -1.847 -12.876 1.00 25.00 C ATOM 497 CG ARG A 34 18.570 -3.205 -13.587 1.00 25.00 C ATOM 498 CD ARG A 34 19.214 -4.270 -12.695 1.00 25.00 C ATOM 499 NE ARG A 34 19.533 -5.490 -13.461 1.00 25.00 N ATOM 500 CZ ARG A 34 20.248 -6.518 -13.013 1.00 25.00 C ATOM 501 NH1 ARG A 34 20.747 -6.552 -11.801 1.00 25.00 N ATOM 502 NH2 ARG A 34 20.473 -7.529 -13.805 1.00 25.00 N ATOM 0 H ARG A 34 16.252 -1.534 -13.887 1.00 25.00 H new ATOM 0 HA ARG A 34 17.046 -2.476 -11.340 1.00 25.00 H new ATOM 0 HB2 ARG A 34 18.511 -1.059 -13.628 1.00 25.00 H new ATOM 0 HB3 ARG A 34 19.345 -1.725 -12.238 1.00 25.00 H new ATOM 0 HG2 ARG A 34 17.574 -3.534 -13.884 1.00 25.00 H new ATOM 0 HG3 ARG A 34 19.154 -3.094 -14.500 1.00 25.00 H new ATOM 0 HD2 ARG A 34 20.124 -3.871 -12.248 1.00 25.00 H new ATOM 0 HD3 ARG A 34 18.539 -4.518 -11.876 1.00 25.00 H new ATOM 0 HE ARG A 34 19.175 -5.550 -14.414 1.00 25.00 H new ATOM 0 HH11 ARG A 34 20.592 -5.771 -11.164 1.00 25.00 H new ATOM 0 HH12 ARG A 34 21.290 -7.360 -11.496 1.00 25.00 H new ATOM 0 HH21 ARG A 34 20.102 -7.525 -14.755 1.00 25.00 H new ATOM 0 HH22 ARG A 34 21.020 -8.324 -13.474 1.00 25.00 H new ATOM 516 N VAL A 35 16.885 0.744 -11.674 1.00 25.00 N ATOM 517 CA VAL A 35 17.108 2.036 -11.022 1.00 25.00 C ATOM 518 C VAL A 35 15.816 2.687 -10.543 1.00 25.00 C ATOM 519 O VAL A 35 14.783 2.655 -11.216 1.00 25.00 O ATOM 520 CB VAL A 35 17.876 3.018 -11.965 1.00 25.00 C ATOM 521 CG1 VAL A 35 19.264 2.461 -12.279 1.00 25.00 C ATOM 522 CG2 VAL A 35 17.115 3.261 -13.291 1.00 25.00 C ATOM 0 H VAL A 35 16.304 0.789 -12.511 1.00 25.00 H new ATOM 0 HA VAL A 35 17.717 1.829 -10.142 1.00 25.00 H new ATOM 0 HB VAL A 35 17.961 3.971 -11.442 1.00 25.00 H new ATOM 0 HG11 VAL A 35 19.793 3.151 -12.937 1.00 25.00 H new ATOM 0 HG12 VAL A 35 19.826 2.340 -11.353 1.00 25.00 H new ATOM 0 HG13 VAL A 35 19.165 1.494 -12.772 1.00 25.00 H new ATOM 0 HG21 VAL A 35 17.684 3.949 -13.916 1.00 25.00 H new ATOM 0 HG22 VAL A 35 16.988 2.314 -13.816 1.00 25.00 H new ATOM 0 HG23 VAL A 35 16.137 3.691 -13.076 1.00 25.00 H new ATOM 532 N SER A 36 15.894 3.304 -9.374 1.00 25.00 N ATOM 533 CA SER A 36 14.755 3.974 -8.752 1.00 25.00 C ATOM 534 C SER A 36 14.615 5.429 -9.199 1.00 25.00 C ATOM 535 O SER A 36 14.192 6.277 -8.435 1.00 25.00 O ATOM 536 CB SER A 36 14.925 3.925 -7.234 1.00 25.00 C ATOM 537 OG SER A 36 15.190 2.597 -6.820 1.00 25.00 O ATOM 0 H SER A 36 16.752 3.356 -8.825 1.00 25.00 H new ATOM 0 HA SER A 36 13.850 3.452 -9.063 1.00 25.00 H new ATOM 0 HB2 SER A 36 15.742 4.580 -6.930 1.00 25.00 H new ATOM 0 HB3 SER A 36 14.023 4.294 -6.746 1.00 25.00 H new ATOM 0 HG SER A 36 15.299 2.574 -5.846 1.00 25.00 H new ATOM 543 N ARG A 37 14.970 5.716 -10.448 1.00 25.00 N ATOM 544 CA ARG A 37 14.850 7.084 -10.981 1.00 25.00 C ATOM 545 C ARG A 37 13.398 7.437 -11.296 1.00 25.00 C ATOM 546 O ARG A 37 13.088 8.579 -11.611 1.00 25.00 O ATOM 547 CB ARG A 37 15.702 7.265 -12.244 1.00 25.00 C ATOM 548 CG ARG A 37 17.182 7.519 -11.961 1.00 25.00 C ATOM 549 CD ARG A 37 17.870 8.094 -13.202 1.00 25.00 C ATOM 550 NE ARG A 37 19.265 8.489 -12.935 1.00 25.00 N ATOM 551 CZ ARG A 37 20.047 9.164 -13.776 1.00 25.00 C ATOM 552 NH1 ARG A 37 19.638 9.548 -14.962 1.00 25.00 N ATOM 553 NH2 ARG A 37 21.265 9.465 -13.415 1.00 25.00 N ATOM 0 H ARG A 37 15.340 5.033 -11.110 1.00 25.00 H new ATOM 0 HA ARG A 37 15.215 7.757 -10.205 1.00 25.00 H new ATOM 0 HB2 ARG A 37 15.609 6.374 -12.864 1.00 25.00 H new ATOM 0 HB3 ARG A 37 15.304 8.099 -12.822 1.00 25.00 H new ATOM 0 HG2 ARG A 37 17.286 8.212 -11.126 1.00 25.00 H new ATOM 0 HG3 ARG A 37 17.668 6.589 -11.666 1.00 25.00 H new ATOM 0 HD2 ARG A 37 17.851 7.353 -14.001 1.00 25.00 H new ATOM 0 HD3 ARG A 37 17.311 8.960 -13.556 1.00 25.00 H new ATOM 0 HE ARG A 37 19.663 8.224 -12.034 1.00 25.00 H new ATOM 0 HH11 ARG A 37 18.690 9.331 -15.269 1.00 25.00 H new ATOM 0 HH12 ARG A 37 20.268 10.063 -15.577 1.00 25.00 H new ATOM 0 HH21 ARG A 37 21.609 9.184 -12.497 1.00 25.00 H new ATOM 0 HH22 ARG A 37 21.872 9.982 -14.051 1.00 25.00 H new ATOM 567 N ARG A 38 12.515 6.452 -11.225 1.00 25.00 N ATOM 568 CA ARG A 38 11.079 6.663 -11.442 1.00 25.00 C ATOM 569 C ARG A 38 10.363 5.963 -10.296 1.00 25.00 C ATOM 570 O ARG A 38 10.774 4.877 -9.887 1.00 25.00 O ATOM 571 CB ARG A 38 10.641 6.108 -12.805 1.00 25.00 C ATOM 572 CG ARG A 38 11.288 6.843 -13.992 1.00 25.00 C ATOM 573 CD ARG A 38 10.817 6.294 -15.336 1.00 25.00 C ATOM 574 NE ARG A 38 11.499 6.971 -16.457 1.00 25.00 N ATOM 575 CZ ARG A 38 11.317 6.698 -17.747 1.00 25.00 C ATOM 576 NH1 ARG A 38 10.486 5.774 -18.162 1.00 25.00 N ATOM 577 NH2 ARG A 38 11.988 7.372 -18.640 1.00 25.00 N ATOM 0 H ARG A 38 12.765 5.485 -11.017 1.00 25.00 H new ATOM 0 HA ARG A 38 10.834 7.725 -11.457 1.00 25.00 H new ATOM 0 HB2 ARG A 38 10.896 5.049 -12.858 1.00 25.00 H new ATOM 0 HB3 ARG A 38 9.557 6.180 -12.888 1.00 25.00 H new ATOM 0 HG2 ARG A 38 11.051 7.905 -13.932 1.00 25.00 H new ATOM 0 HG3 ARG A 38 12.372 6.754 -13.925 1.00 25.00 H new ATOM 0 HD2 ARG A 38 11.011 5.222 -15.382 1.00 25.00 H new ATOM 0 HD3 ARG A 38 9.739 6.427 -15.429 1.00 25.00 H new ATOM 0 HE ARG A 38 12.164 7.708 -16.224 1.00 25.00 H new ATOM 0 HH11 ARG A 38 9.948 5.231 -17.486 1.00 25.00 H new ATOM 0 HH12 ARG A 38 10.377 5.597 -19.161 1.00 25.00 H new ATOM 0 HH21 ARG A 38 12.642 8.097 -18.346 1.00 25.00 H new ATOM 0 HH22 ARG A 38 11.859 7.173 -19.632 1.00 25.00 H new ATOM 591 N SER A 39 9.330 6.598 -9.764 1.00 25.00 N ATOM 592 CA SER A 39 8.648 6.142 -8.545 1.00 25.00 C ATOM 593 C SER A 39 7.698 4.957 -8.666 1.00 25.00 C ATOM 594 O SER A 39 6.566 4.994 -8.222 1.00 25.00 O ATOM 595 CB SER A 39 7.879 7.306 -7.976 1.00 25.00 C ATOM 596 OG SER A 39 8.695 8.471 -7.967 1.00 25.00 O ATOM 0 H SER A 39 8.933 7.449 -10.162 1.00 25.00 H new ATOM 0 HA SER A 39 9.452 5.776 -7.907 1.00 25.00 H new ATOM 0 HB2 SER A 39 6.982 7.485 -8.569 1.00 25.00 H new ATOM 0 HB3 SER A 39 7.550 7.075 -6.963 1.00 25.00 H new ATOM 0 HG SER A 39 9.598 8.236 -7.667 1.00 25.00 H new ATOM 602 N ARG A 40 8.204 3.886 -9.238 1.00 25.00 N ATOM 603 CA ARG A 40 7.444 2.637 -9.389 1.00 25.00 C ATOM 604 C ARG A 40 7.127 2.002 -8.030 1.00 25.00 C ATOM 605 O ARG A 40 6.045 1.473 -7.812 1.00 25.00 O ATOM 606 CB ARG A 40 8.251 1.636 -10.235 1.00 25.00 C ATOM 607 CG ARG A 40 7.487 0.348 -10.571 1.00 25.00 C ATOM 608 CD ARG A 40 8.398 -0.727 -11.178 1.00 25.00 C ATOM 609 NE ARG A 40 8.942 -0.350 -12.496 1.00 25.00 N ATOM 610 CZ ARG A 40 8.316 -0.510 -13.659 1.00 25.00 C ATOM 611 NH1 ARG A 40 7.108 -1.009 -13.751 1.00 25.00 N ATOM 612 NH2 ARG A 40 8.928 -0.161 -14.755 1.00 25.00 N ATOM 0 H ARG A 40 9.151 3.843 -9.615 1.00 25.00 H new ATOM 0 HA ARG A 40 6.504 2.879 -9.884 1.00 25.00 H new ATOM 0 HB2 ARG A 40 8.553 2.120 -11.164 1.00 25.00 H new ATOM 0 HB3 ARG A 40 9.164 1.376 -9.700 1.00 25.00 H new ATOM 0 HG2 ARG A 40 7.021 -0.042 -9.666 1.00 25.00 H new ATOM 0 HG3 ARG A 40 6.683 0.577 -11.270 1.00 25.00 H new ATOM 0 HD2 ARG A 40 9.224 -0.923 -10.494 1.00 25.00 H new ATOM 0 HD3 ARG A 40 7.837 -1.657 -11.276 1.00 25.00 H new ATOM 0 HE ARG A 40 9.873 0.067 -12.518 1.00 25.00 H new ATOM 0 HH11 ARG A 40 6.608 -1.293 -12.909 1.00 25.00 H new ATOM 0 HH12 ARG A 40 6.667 -1.113 -14.665 1.00 25.00 H new ATOM 0 HH21 ARG A 40 9.870 0.227 -14.712 1.00 25.00 H new ATOM 0 HH22 ARG A 40 8.465 -0.276 -15.656 1.00 25.00 H new ATOM 626 N GLY A 41 8.105 2.006 -7.137 1.00 25.00 N ATOM 627 CA GLY A 41 7.956 1.325 -5.868 1.00 25.00 C ATOM 628 C GLY A 41 7.119 2.083 -4.867 1.00 25.00 C ATOM 629 O GLY A 41 7.201 3.298 -4.760 1.00 25.00 O ATOM 0 H GLY A 41 9.003 2.471 -7.270 1.00 25.00 H new ATOM 0 HA2 GLY A 41 7.504 0.348 -6.041 1.00 25.00 H new ATOM 0 HA3 GLY A 41 8.944 1.148 -5.442 1.00 25.00 H new ATOM 633 N ILE A 42 6.362 1.323 -4.092 1.00 25.00 N ATOM 634 CA ILE A 42 5.497 1.860 -3.033 1.00 25.00 C ATOM 635 C ILE A 42 6.311 2.694 -2.037 1.00 25.00 C ATOM 636 O ILE A 42 5.871 3.740 -1.596 1.00 25.00 O ATOM 637 CB ILE A 42 4.716 0.688 -2.311 1.00 25.00 C ATOM 638 CG1 ILE A 42 3.734 1.216 -1.258 1.00 25.00 C ATOM 639 CG2 ILE A 42 5.673 -0.289 -1.583 1.00 25.00 C ATOM 640 CD1 ILE A 42 2.442 1.785 -1.806 1.00 25.00 C ATOM 0 H ILE A 42 6.324 0.307 -4.174 1.00 25.00 H new ATOM 0 HA ILE A 42 4.759 2.522 -3.486 1.00 25.00 H new ATOM 0 HB ILE A 42 4.180 0.171 -3.108 1.00 25.00 H new ATOM 0 HG12 ILE A 42 3.492 0.405 -0.571 1.00 25.00 H new ATOM 0 HG13 ILE A 42 4.234 1.989 -0.674 1.00 25.00 H new ATOM 0 HG21 ILE A 42 5.092 -1.076 -1.102 1.00 25.00 H new ATOM 0 HG22 ILE A 42 6.358 -0.733 -2.305 1.00 25.00 H new ATOM 0 HG23 ILE A 42 6.242 0.254 -0.829 1.00 25.00 H new ATOM 0 HD11 ILE A 42 1.818 2.131 -0.982 1.00 25.00 H new ATOM 0 HD12 ILE A 42 2.665 2.622 -2.468 1.00 25.00 H new ATOM 0 HD13 ILE A 42 1.912 1.013 -2.363 1.00 25.00 H new ATOM 652 N VAL A 43 7.535 2.276 -1.742 1.00 25.00 N ATOM 653 CA VAL A 43 8.393 3.013 -0.815 1.00 25.00 C ATOM 654 C VAL A 43 8.743 4.381 -1.395 1.00 25.00 C ATOM 655 O VAL A 43 8.752 5.379 -0.695 1.00 25.00 O ATOM 656 CB VAL A 43 9.703 2.219 -0.519 1.00 25.00 C ATOM 657 CG1 VAL A 43 10.583 2.961 0.493 1.00 25.00 C ATOM 658 CG2 VAL A 43 9.364 0.820 0.027 1.00 25.00 C ATOM 0 H VAL A 43 7.958 1.432 -2.129 1.00 25.00 H new ATOM 0 HA VAL A 43 7.847 3.145 0.119 1.00 25.00 H new ATOM 0 HB VAL A 43 10.254 2.123 -1.455 1.00 25.00 H new ATOM 0 HG11 VAL A 43 11.489 2.384 0.680 1.00 25.00 H new ATOM 0 HG12 VAL A 43 10.852 3.939 0.093 1.00 25.00 H new ATOM 0 HG13 VAL A 43 10.035 3.089 1.427 1.00 25.00 H new ATOM 0 HG21 VAL A 43 10.286 0.275 0.230 1.00 25.00 H new ATOM 0 HG22 VAL A 43 8.790 0.918 0.949 1.00 25.00 H new ATOM 0 HG23 VAL A 43 8.775 0.275 -0.710 1.00 25.00 H new ATOM 668 N GLU A 44 8.997 4.450 -2.691 1.00 25.00 N ATOM 669 CA GLU A 44 9.337 5.725 -3.302 1.00 25.00 C ATOM 670 C GLU A 44 8.145 6.673 -3.339 1.00 25.00 C ATOM 671 O GLU A 44 8.316 7.883 -3.359 1.00 25.00 O ATOM 672 CB GLU A 44 9.867 5.524 -4.710 1.00 25.00 C ATOM 673 CG GLU A 44 11.130 6.323 -4.965 1.00 25.00 C ATOM 674 CD GLU A 44 11.432 6.453 -6.425 1.00 25.00 C ATOM 675 OE1 GLU A 44 11.255 7.459 -7.056 1.00 25.00 O ATOM 676 OE2 GLU A 44 11.781 5.331 -6.969 1.00 25.00 O ATOM 0 H GLU A 44 8.975 3.656 -3.330 1.00 25.00 H new ATOM 0 HA GLU A 44 10.113 6.175 -2.683 1.00 25.00 H new ATOM 0 HB2 GLU A 44 10.070 4.465 -4.873 1.00 25.00 H new ATOM 0 HB3 GLU A 44 9.102 5.816 -5.430 1.00 25.00 H new ATOM 0 HG2 GLU A 44 11.024 7.316 -4.528 1.00 25.00 H new ATOM 0 HG3 GLU A 44 11.970 5.842 -4.464 1.00 25.00 H new ATOM 683 N GLU A 45 6.945 6.119 -3.358 1.00 25.00 N ATOM 684 CA GLU A 45 5.740 6.937 -3.408 1.00 25.00 C ATOM 685 C GLU A 45 5.306 7.366 -2.008 1.00 25.00 C ATOM 686 O GLU A 45 4.861 8.473 -1.821 1.00 25.00 O ATOM 687 CB GLU A 45 4.606 6.155 -4.082 1.00 25.00 C ATOM 688 CG GLU A 45 4.960 5.638 -5.479 1.00 25.00 C ATOM 689 CD GLU A 45 4.085 6.214 -6.553 1.00 25.00 C ATOM 690 OE1 GLU A 45 4.011 7.389 -6.789 1.00 25.00 O ATOM 691 OE2 GLU A 45 3.444 5.315 -7.234 1.00 25.00 O ATOM 0 H GLU A 45 6.777 5.113 -3.340 1.00 25.00 H new ATOM 0 HA GLU A 45 5.963 7.833 -3.988 1.00 25.00 H new ATOM 0 HB2 GLU A 45 4.334 5.310 -3.450 1.00 25.00 H new ATOM 0 HB3 GLU A 45 3.727 6.796 -4.153 1.00 25.00 H new ATOM 0 HG2 GLU A 45 6.001 5.878 -5.697 1.00 25.00 H new ATOM 0 HG3 GLU A 45 4.875 4.551 -5.491 1.00 25.00 H new ATOM 698 N CYS A 46 5.413 6.462 -1.041 1.00 25.00 N ATOM 699 CA CYS A 46 4.903 6.714 0.311 1.00 25.00 C ATOM 700 C CYS A 46 5.928 7.111 1.369 1.00 25.00 C ATOM 701 O CYS A 46 5.553 7.667 2.384 1.00 25.00 O ATOM 702 CB CYS A 46 4.182 5.464 0.815 1.00 25.00 C ATOM 703 SG CYS A 46 2.717 5.013 -0.164 1.00 25.00 S ATOM 0 H CYS A 46 5.847 5.547 -1.163 1.00 25.00 H new ATOM 0 HA CYS A 46 4.252 7.580 0.190 1.00 25.00 H new ATOM 0 HB2 CYS A 46 4.881 4.627 0.812 1.00 25.00 H new ATOM 0 HB3 CYS A 46 3.880 5.623 1.850 1.00 25.00 H new ATOM 708 N CYS A 47 7.202 6.805 1.161 1.00 25.00 N ATOM 709 CA CYS A 47 8.241 7.101 2.161 1.00 25.00 C ATOM 710 C CYS A 47 9.193 8.201 1.679 1.00 25.00 C ATOM 711 O CYS A 47 9.544 9.097 2.430 1.00 25.00 O ATOM 712 CB CYS A 47 9.019 5.822 2.484 1.00 25.00 C ATOM 713 SG CYS A 47 10.226 5.991 3.838 1.00 25.00 S ATOM 0 H CYS A 47 7.548 6.353 0.315 1.00 25.00 H new ATOM 0 HA CYS A 47 7.753 7.468 3.064 1.00 25.00 H new ATOM 0 HB2 CYS A 47 8.309 5.036 2.743 1.00 25.00 H new ATOM 0 HB3 CYS A 47 9.543 5.495 1.586 1.00 25.00 H new ATOM 718 N PHE A 48 9.581 8.148 0.409 1.00 25.00 N ATOM 719 CA PHE A 48 10.429 9.199 -0.174 1.00 25.00 C ATOM 720 C PHE A 48 9.571 10.411 -0.549 1.00 25.00 C ATOM 721 O PHE A 48 10.083 11.502 -0.792 1.00 25.00 O ATOM 722 CB PHE A 48 11.129 8.695 -1.436 1.00 25.00 C ATOM 723 CG PHE A 48 12.290 7.774 -1.169 1.00 25.00 C ATOM 724 CD1 PHE A 48 12.087 6.403 -0.927 1.00 25.00 C ATOM 725 CD2 PHE A 48 13.605 8.273 -1.186 1.00 25.00 C ATOM 726 CE1 PHE A 48 13.181 5.533 -0.715 1.00 25.00 C ATOM 727 CE2 PHE A 48 14.710 7.415 -0.969 1.00 25.00 C ATOM 728 CZ PHE A 48 14.495 6.041 -0.731 1.00 25.00 C ATOM 0 H PHE A 48 9.329 7.399 -0.236 1.00 25.00 H new ATOM 0 HA PHE A 48 11.177 9.478 0.569 1.00 25.00 H new ATOM 0 HB2 PHE A 48 10.402 8.174 -2.059 1.00 25.00 H new ATOM 0 HB3 PHE A 48 11.483 9.552 -2.009 1.00 25.00 H new ATOM 0 HD1 PHE A 48 11.081 6.010 -0.903 1.00 25.00 H new ATOM 0 HD2 PHE A 48 13.774 9.324 -1.367 1.00 25.00 H new ATOM 0 HE1 PHE A 48 13.010 4.481 -0.541 1.00 25.00 H new ATOM 0 HE2 PHE A 48 15.715 7.811 -0.986 1.00 25.00 H new ATOM 0 HZ PHE A 48 15.334 5.382 -0.562 1.00 25.00 H new ATOM 738 N ARG A 49 8.268 10.185 -0.630 1.00 25.00 N ATOM 739 CA ARG A 49 7.272 11.203 -0.960 1.00 25.00 C ATOM 740 C ARG A 49 6.077 10.828 -0.117 1.00 25.00 C ATOM 741 O ARG A 49 6.134 9.824 0.565 1.00 25.00 O ATOM 742 CB ARG A 49 6.898 11.137 -2.445 1.00 25.00 C ATOM 743 CG ARG A 49 8.002 11.607 -3.343 1.00 25.00 C ATOM 744 CD ARG A 49 7.591 11.561 -4.798 1.00 25.00 C ATOM 745 NE ARG A 49 8.690 12.022 -5.663 1.00 25.00 N ATOM 746 CZ ARG A 49 8.618 12.171 -6.979 1.00 25.00 C ATOM 747 NH1 ARG A 49 7.523 11.914 -7.655 1.00 25.00 N ATOM 748 NH2 ARG A 49 9.666 12.598 -7.625 1.00 25.00 N ATOM 0 H ARG A 49 7.860 9.265 -0.464 1.00 25.00 H new ATOM 0 HA ARG A 49 7.634 12.213 -0.771 1.00 25.00 H new ATOM 0 HB2 ARG A 49 6.637 10.111 -2.704 1.00 25.00 H new ATOM 0 HB3 ARG A 49 6.010 11.745 -2.619 1.00 25.00 H new ATOM 0 HG2 ARG A 49 8.282 12.626 -3.075 1.00 25.00 H new ATOM 0 HG3 ARG A 49 8.884 10.985 -3.193 1.00 25.00 H new ATOM 0 HD2 ARG A 49 7.310 10.544 -5.070 1.00 25.00 H new ATOM 0 HD3 ARG A 49 6.712 12.187 -4.953 1.00 25.00 H new ATOM 0 HE ARG A 49 9.578 12.245 -5.214 1.00 25.00 H new ATOM 0 HH11 ARG A 49 6.688 11.587 -7.168 1.00 25.00 H new ATOM 0 HH12 ARG A 49 7.507 12.041 -8.667 1.00 25.00 H new ATOM 0 HH21 ARG A 49 10.525 12.812 -7.118 1.00 25.00 H new ATOM 0 HH22 ARG A 49 9.627 12.718 -8.637 1.00 25.00 H new ATOM 762 N SER A 50 5.002 11.588 -0.198 1.00 25.00 N ATOM 763 CA SER A 50 3.747 11.222 0.468 1.00 25.00 C ATOM 764 C SER A 50 2.837 10.560 -0.567 1.00 25.00 C ATOM 765 O SER A 50 2.978 10.822 -1.763 1.00 25.00 O ATOM 766 CB SER A 50 3.072 12.461 1.044 1.00 25.00 C ATOM 767 OG SER A 50 3.894 13.042 2.043 1.00 25.00 O ATOM 0 H SER A 50 4.963 12.465 -0.717 1.00 25.00 H new ATOM 0 HA SER A 50 3.947 10.535 1.290 1.00 25.00 H new ATOM 0 HB2 SER A 50 2.884 13.184 0.251 1.00 25.00 H new ATOM 0 HB3 SER A 50 2.104 12.194 1.468 1.00 25.00 H new ATOM 0 HG SER A 50 3.743 12.586 2.897 1.00 25.00 H new ATOM 773 N CYS A 51 1.914 9.721 -0.115 1.00 25.00 N ATOM 774 CA CYS A 51 1.008 9.008 -1.017 1.00 25.00 C ATOM 775 C CYS A 51 -0.404 8.973 -0.438 1.00 25.00 C ATOM 776 O CYS A 51 -0.595 9.204 0.753 1.00 25.00 O ATOM 777 CB CYS A 51 1.510 7.577 -1.240 1.00 25.00 C ATOM 778 SG CYS A 51 1.404 6.509 0.231 1.00 25.00 S ATOM 0 H CYS A 51 1.770 9.515 0.873 1.00 25.00 H new ATOM 0 HA CYS A 51 0.984 9.535 -1.971 1.00 25.00 H new ATOM 0 HB2 CYS A 51 0.933 7.124 -2.046 1.00 25.00 H new ATOM 0 HB3 CYS A 51 2.547 7.616 -1.573 1.00 25.00 H new ATOM 783 N ASP A 52 -1.376 8.692 -1.296 1.00 25.00 N ATOM 784 CA ASP A 52 -2.791 8.695 -0.920 1.00 25.00 C ATOM 785 C ASP A 52 -3.403 7.304 -0.967 1.00 25.00 C ATOM 786 O ASP A 52 -2.870 6.395 -1.600 1.00 25.00 O ATOM 787 CB ASP A 52 -3.566 9.595 -1.879 1.00 25.00 C ATOM 788 CG ASP A 52 -3.302 11.054 -1.629 1.00 25.00 C ATOM 789 OD1 ASP A 52 -2.632 11.694 -2.461 1.00 25.00 O ATOM 790 OD2 ASP A 52 -3.779 11.565 -0.597 1.00 25.00 O ATOM 0 H ASP A 52 -1.209 8.455 -2.274 1.00 25.00 H new ATOM 0 HA ASP A 52 -2.854 9.061 0.105 1.00 25.00 H new ATOM 0 HB2 ASP A 52 -3.293 9.349 -2.905 1.00 25.00 H new ATOM 0 HB3 ASP A 52 -4.633 9.398 -1.777 1.00 25.00 H new ATOM 795 N LEU A 53 -4.569 7.170 -0.343 1.00 25.00 N ATOM 796 CA LEU A 53 -5.314 5.906 -0.293 1.00 25.00 C ATOM 797 C LEU A 53 -5.589 5.321 -1.677 1.00 25.00 C ATOM 798 O LEU A 53 -5.399 4.127 -1.902 1.00 25.00 O ATOM 799 CB LEU A 53 -6.649 6.152 0.426 1.00 25.00 C ATOM 800 CG LEU A 53 -7.641 4.976 0.513 1.00 25.00 C ATOM 801 CD1 LEU A 53 -7.064 3.807 1.286 1.00 25.00 C ATOM 802 CD2 LEU A 53 -8.931 5.451 1.179 1.00 25.00 C ATOM 0 H LEU A 53 -5.031 7.937 0.147 1.00 25.00 H new ATOM 0 HA LEU A 53 -4.700 5.182 0.242 1.00 25.00 H new ATOM 0 HB2 LEU A 53 -6.428 6.480 1.442 1.00 25.00 H new ATOM 0 HB3 LEU A 53 -7.152 6.979 -0.074 1.00 25.00 H new ATOM 0 HG LEU A 53 -7.846 4.631 -0.500 1.00 25.00 H new ATOM 0 HD11 LEU A 53 -7.795 2.999 1.324 1.00 25.00 H new ATOM 0 HD12 LEU A 53 -6.159 3.454 0.791 1.00 25.00 H new ATOM 0 HD13 LEU A 53 -6.822 4.125 2.300 1.00 25.00 H new ATOM 0 HD21 LEU A 53 -9.635 4.621 1.242 1.00 25.00 H new ATOM 0 HD22 LEU A 53 -8.710 5.816 2.182 1.00 25.00 H new ATOM 0 HD23 LEU A 53 -9.370 6.255 0.589 1.00 25.00 H new ATOM 814 N ALA A 54 -6.037 6.157 -2.605 1.00 25.00 N ATOM 815 CA ALA A 54 -6.376 5.697 -3.952 1.00 25.00 C ATOM 816 C ALA A 54 -5.162 5.093 -4.651 1.00 25.00 C ATOM 817 O ALA A 54 -5.266 4.067 -5.309 1.00 25.00 O ATOM 818 CB ALA A 54 -6.943 6.863 -4.772 1.00 25.00 C ATOM 0 H ALA A 54 -6.175 7.156 -2.453 1.00 25.00 H new ATOM 0 HA ALA A 54 -7.133 4.917 -3.869 1.00 25.00 H new ATOM 0 HB1 ALA A 54 -7.194 6.515 -5.774 1.00 25.00 H new ATOM 0 HB2 ALA A 54 -7.840 7.247 -4.286 1.00 25.00 H new ATOM 0 HB3 ALA A 54 -6.199 7.656 -4.839 1.00 25.00 H new ATOM 824 N LEU A 55 -4.010 5.721 -4.484 1.00 25.00 N ATOM 825 CA LEU A 55 -2.780 5.221 -5.070 1.00 25.00 C ATOM 826 C LEU A 55 -2.355 3.939 -4.366 1.00 25.00 C ATOM 827 O LEU A 55 -1.992 2.960 -5.000 1.00 25.00 O ATOM 828 CB LEU A 55 -1.689 6.288 -4.932 1.00 25.00 C ATOM 829 CG LEU A 55 -0.237 5.812 -5.067 1.00 25.00 C ATOM 830 CD1 LEU A 55 0.045 5.125 -6.399 1.00 25.00 C ATOM 831 CD2 LEU A 55 0.682 6.993 -4.900 1.00 25.00 C ATOM 0 H LEU A 55 -3.902 6.581 -3.946 1.00 25.00 H new ATOM 0 HA LEU A 55 -2.939 5.001 -6.126 1.00 25.00 H new ATOM 0 HB2 LEU A 55 -1.867 7.055 -5.685 1.00 25.00 H new ATOM 0 HB3 LEU A 55 -1.801 6.765 -3.958 1.00 25.00 H new ATOM 0 HG LEU A 55 -0.062 5.069 -4.289 1.00 25.00 H new ATOM 0 HD11 LEU A 55 1.088 4.812 -6.433 1.00 25.00 H new ATOM 0 HD12 LEU A 55 -0.600 4.252 -6.502 1.00 25.00 H new ATOM 0 HD13 LEU A 55 -0.152 5.820 -7.216 1.00 25.00 H new ATOM 0 HD21 LEU A 55 1.717 6.665 -4.994 1.00 25.00 H new ATOM 0 HD22 LEU A 55 0.465 7.735 -5.669 1.00 25.00 H new ATOM 0 HD23 LEU A 55 0.530 7.436 -3.916 1.00 25.00 H new ATOM 843 N LEU A 56 -2.390 3.942 -3.046 1.00 25.00 N ATOM 844 CA LEU A 56 -1.919 2.798 -2.277 1.00 25.00 C ATOM 845 C LEU A 56 -2.706 1.526 -2.626 1.00 25.00 C ATOM 846 O LEU A 56 -2.143 0.437 -2.712 1.00 25.00 O ATOM 847 CB LEU A 56 -1.999 3.123 -0.781 1.00 25.00 C ATOM 848 CG LEU A 56 -1.090 2.261 0.101 1.00 25.00 C ATOM 849 CD1 LEU A 56 -0.542 3.095 1.258 1.00 25.00 C ATOM 850 CD2 LEU A 56 -1.824 1.059 0.658 1.00 25.00 C ATOM 0 H LEU A 56 -2.737 4.719 -2.483 1.00 25.00 H new ATOM 0 HA LEU A 56 -0.879 2.600 -2.536 1.00 25.00 H new ATOM 0 HB2 LEU A 56 -1.740 4.171 -0.635 1.00 25.00 H new ATOM 0 HB3 LEU A 56 -3.030 3.000 -0.449 1.00 25.00 H new ATOM 0 HG LEU A 56 -0.272 1.903 -0.524 1.00 25.00 H new ATOM 0 HD11 LEU A 56 0.103 2.475 1.880 1.00 25.00 H new ATOM 0 HD12 LEU A 56 0.032 3.933 0.863 1.00 25.00 H new ATOM 0 HD13 LEU A 56 -1.370 3.473 1.858 1.00 25.00 H new ATOM 0 HD21 LEU A 56 -1.145 0.473 1.278 1.00 25.00 H new ATOM 0 HD22 LEU A 56 -2.667 1.395 1.261 1.00 25.00 H new ATOM 0 HD23 LEU A 56 -2.188 0.442 -0.164 1.00 25.00 H new ATOM 862 N GLU A 57 -3.988 1.691 -2.915 1.00 25.00 N ATOM 863 CA GLU A 57 -4.863 0.585 -3.311 1.00 25.00 C ATOM 864 C GLU A 57 -4.440 -0.107 -4.618 1.00 25.00 C ATOM 865 O GLU A 57 -4.792 -1.255 -4.864 1.00 25.00 O ATOM 866 CB GLU A 57 -6.288 1.129 -3.456 1.00 25.00 C ATOM 867 CG GLU A 57 -7.368 0.060 -3.503 1.00 25.00 C ATOM 868 CD GLU A 57 -8.751 0.636 -3.413 1.00 25.00 C ATOM 869 OE1 GLU A 57 -9.457 0.542 -2.449 1.00 25.00 O ATOM 870 OE2 GLU A 57 -9.128 1.241 -4.483 1.00 25.00 O ATOM 0 H GLU A 57 -4.457 2.596 -2.883 1.00 25.00 H new ATOM 0 HA GLU A 57 -4.796 -0.176 -2.534 1.00 25.00 H new ATOM 0 HB2 GLU A 57 -6.494 1.800 -2.622 1.00 25.00 H new ATOM 0 HB3 GLU A 57 -6.345 1.726 -4.366 1.00 25.00 H new ATOM 0 HG2 GLU A 57 -7.274 -0.507 -4.429 1.00 25.00 H new ATOM 0 HG3 GLU A 57 -7.216 -0.642 -2.683 1.00 25.00 H new ATOM 878 N THR A 58 -3.674 0.574 -5.453 1.00 25.00 N ATOM 879 CA THR A 58 -3.255 -0.002 -6.733 1.00 25.00 C ATOM 880 C THR A 58 -2.178 -1.078 -6.563 1.00 25.00 C ATOM 881 O THR A 58 -1.896 -1.834 -7.488 1.00 25.00 O ATOM 882 CB THR A 58 -2.768 1.083 -7.715 1.00 25.00 C ATOM 883 OG1 THR A 58 -1.543 1.654 -7.249 1.00 25.00 O ATOM 884 CG2 THR A 58 -3.817 2.197 -7.840 1.00 25.00 C ATOM 0 H THR A 58 -3.329 1.517 -5.277 1.00 25.00 H new ATOM 0 HA THR A 58 -4.141 -0.478 -7.154 1.00 25.00 H new ATOM 0 HB THR A 58 -2.611 0.618 -8.688 1.00 25.00 H new ATOM 0 HG1 THR A 58 -1.734 2.305 -6.541 1.00 25.00 H new ATOM 0 HG21 THR A 58 -3.460 2.956 -8.536 1.00 25.00 H new ATOM 0 HG22 THR A 58 -4.752 1.776 -8.210 1.00 25.00 H new ATOM 0 HG23 THR A 58 -3.984 2.651 -6.863 1.00 25.00 H new ATOM 892 N TYR A 59 -1.573 -1.140 -5.383 1.00 25.00 N ATOM 893 CA TYR A 59 -0.534 -2.133 -5.092 1.00 25.00 C ATOM 894 C TYR A 59 -1.114 -3.434 -4.516 1.00 25.00 C ATOM 895 O TYR A 59 -0.362 -4.345 -4.146 1.00 25.00 O ATOM 896 CB TYR A 59 0.497 -1.542 -4.122 1.00 25.00 C ATOM 897 CG TYR A 59 1.362 -0.468 -4.754 1.00 25.00 C ATOM 898 CD1 TYR A 59 2.603 -0.797 -5.338 1.00 25.00 C ATOM 899 CD2 TYR A 59 0.950 0.880 -4.775 1.00 25.00 C ATOM 900 CE1 TYR A 59 3.421 0.205 -5.934 1.00 25.00 C ATOM 901 CE2 TYR A 59 1.770 1.886 -5.358 1.00 25.00 C ATOM 902 CZ TYR A 59 2.994 1.539 -5.933 1.00 25.00 C ATOM 903 OH TYR A 59 3.792 2.501 -6.505 1.00 25.00 O ATOM 0 H TYR A 59 -1.782 -0.513 -4.606 1.00 25.00 H new ATOM 0 HA TYR A 59 -0.051 -2.385 -6.036 1.00 25.00 H new ATOM 0 HB2 TYR A 59 -0.023 -1.122 -3.261 1.00 25.00 H new ATOM 0 HB3 TYR A 59 1.136 -2.342 -3.749 1.00 25.00 H new ATOM 0 HD1 TYR A 59 2.938 -1.824 -5.333 1.00 25.00 H new ATOM 0 HD2 TYR A 59 -0.001 1.153 -4.343 1.00 25.00 H new ATOM 0 HE1 TYR A 59 4.366 -0.062 -6.384 1.00 25.00 H new ATOM 0 HE2 TYR A 59 1.446 2.916 -5.356 1.00 25.00 H new ATOM 0 HH TYR A 59 4.549 2.072 -6.955 1.00 25.00 H new ATOM 913 N CYS A 60 -2.437 -3.533 -4.457 1.00 25.00 N ATOM 914 CA CYS A 60 -3.083 -4.771 -4.021 1.00 25.00 C ATOM 915 C CYS A 60 -2.908 -5.845 -5.104 1.00 25.00 C ATOM 916 O CYS A 60 -2.687 -5.531 -6.275 1.00 25.00 O ATOM 917 CB CYS A 60 -4.571 -4.543 -3.744 1.00 25.00 C ATOM 918 SG CYS A 60 -4.923 -3.270 -2.479 1.00 25.00 S ATOM 0 H CYS A 60 -3.080 -2.780 -4.702 1.00 25.00 H new ATOM 0 HA CYS A 60 -2.614 -5.104 -3.095 1.00 25.00 H new ATOM 0 HB2 CYS A 60 -5.061 -4.257 -4.675 1.00 25.00 H new ATOM 0 HB3 CYS A 60 -5.017 -5.486 -3.426 1.00 25.00 H new ATOM 923 N ALA A 61 -2.987 -7.106 -4.705 1.00 25.00 N ATOM 924 CA ALA A 61 -2.777 -8.224 -5.621 1.00 25.00 C ATOM 925 C ALA A 61 -4.068 -8.640 -6.340 1.00 25.00 C ATOM 926 O ALA A 61 -5.175 -8.302 -5.923 1.00 25.00 O ATOM 927 CB ALA A 61 -2.186 -9.416 -4.851 1.00 25.00 C ATOM 0 H ALA A 61 -3.196 -7.385 -3.746 1.00 25.00 H new ATOM 0 HA ALA A 61 -2.077 -7.897 -6.390 1.00 25.00 H new ATOM 0 HB1 ALA A 61 -2.030 -10.250 -5.535 1.00 25.00 H new ATOM 0 HB2 ALA A 61 -1.233 -9.127 -4.408 1.00 25.00 H new ATOM 0 HB3 ALA A 61 -2.876 -9.718 -4.063 1.00 25.00 H new ATOM 933 N THR A 62 -3.902 -9.391 -7.421 1.00 25.00 N ATOM 934 CA THR A 62 -5.018 -9.896 -8.211 1.00 25.00 C ATOM 935 C THR A 62 -5.403 -11.298 -7.727 1.00 25.00 C ATOM 936 O THR A 62 -4.527 -12.124 -7.455 1.00 25.00 O ATOM 937 CB THR A 62 -4.613 -10.001 -9.692 1.00 25.00 C ATOM 938 OG1 THR A 62 -3.409 -10.767 -9.794 1.00 25.00 O ATOM 939 CG2 THR A 62 -4.347 -8.621 -10.285 1.00 25.00 C ATOM 0 H THR A 62 -2.987 -9.668 -7.776 1.00 25.00 H new ATOM 0 HA THR A 62 -5.857 -9.209 -8.098 1.00 25.00 H new ATOM 0 HB THR A 62 -5.429 -10.475 -10.237 1.00 25.00 H new ATOM 0 HG1 THR A 62 -3.340 -11.372 -9.026 1.00 25.00 H new ATOM 0 HG21 THR A 62 -4.063 -8.724 -11.332 1.00 25.00 H new ATOM 0 HG22 THR A 62 -5.249 -8.013 -10.212 1.00 25.00 H new ATOM 0 HG23 THR A 62 -3.539 -8.138 -9.735 1.00 25.00 H new ATOM 947 N PRO A 63 -6.712 -11.594 -7.625 1.00 25.00 N ATOM 948 CA PRO A 63 -7.114 -12.916 -7.125 1.00 25.00 C ATOM 949 C PRO A 63 -6.830 -14.094 -8.049 1.00 25.00 C ATOM 950 O PRO A 63 -6.913 -14.003 -9.275 1.00 25.00 O ATOM 951 CB PRO A 63 -8.616 -12.763 -6.921 1.00 25.00 C ATOM 952 CG PRO A 63 -9.025 -11.709 -7.883 1.00 25.00 C ATOM 953 CD PRO A 63 -7.880 -10.740 -7.899 1.00 25.00 C ATOM 0 HA PRO A 63 -6.537 -13.165 -6.234 1.00 25.00 H new ATOM 0 HB2 PRO A 63 -9.139 -13.700 -7.115 1.00 25.00 H new ATOM 0 HB3 PRO A 63 -8.848 -12.474 -5.896 1.00 25.00 H new ATOM 0 HG2 PRO A 63 -9.204 -12.126 -8.874 1.00 25.00 H new ATOM 0 HG3 PRO A 63 -9.949 -11.224 -7.569 1.00 25.00 H new ATOM 0 HD2 PRO A 63 -7.793 -10.236 -8.861 1.00 25.00 H new ATOM 0 HD3 PRO A 63 -7.998 -9.965 -7.142 1.00 25.00 H new ATOM 961 N ALA A 64 -6.522 -15.222 -7.427 1.00 25.00 N ATOM 962 CA ALA A 64 -6.169 -16.450 -8.141 1.00 25.00 C ATOM 963 C ALA A 64 -7.403 -17.284 -8.515 1.00 25.00 C ATOM 964 O ALA A 64 -7.588 -18.392 -8.016 1.00 25.00 O ATOM 965 CB ALA A 64 -5.203 -17.278 -7.289 1.00 25.00 C ATOM 0 H ALA A 64 -6.508 -15.317 -6.412 1.00 25.00 H new ATOM 0 HA ALA A 64 -5.686 -16.164 -9.075 1.00 25.00 H new ATOM 0 HB1 ALA A 64 -4.941 -18.192 -7.821 1.00 25.00 H new ATOM 0 HB2 ALA A 64 -4.300 -16.699 -7.096 1.00 25.00 H new ATOM 0 HB3 ALA A 64 -5.680 -17.533 -6.343 1.00 25.00 H new ATOM 971 N LYS A 65 -8.242 -16.727 -9.384 1.00 25.00 N ATOM 972 CA LYS A 65 -9.467 -17.397 -9.881 1.00 25.00 C ATOM 973 C LYS A 65 -10.433 -17.772 -8.739 1.00 25.00 C ATOM 974 O LYS A 65 -11.259 -18.673 -8.860 1.00 25.00 O ATOM 975 CB LYS A 65 -9.085 -18.629 -10.726 1.00 25.00 C ATOM 976 CG LYS A 65 -10.152 -19.077 -11.743 1.00 25.00 C ATOM 977 CD LYS A 65 -9.647 -20.224 -12.627 1.00 25.00 C ATOM 978 CE LYS A 65 -9.475 -21.530 -11.842 1.00 25.00 C ATOM 979 NZ LYS A 65 -8.967 -22.630 -12.732 1.00 25.00 N ATOM 0 H LYS A 65 -8.102 -15.794 -9.772 1.00 25.00 H new ATOM 0 HA LYS A 65 -10.004 -16.690 -10.514 1.00 25.00 H new ATOM 0 HB2 LYS A 65 -8.162 -18.411 -11.263 1.00 25.00 H new ATOM 0 HB3 LYS A 65 -8.874 -19.461 -10.054 1.00 25.00 H new ATOM 0 HG2 LYS A 65 -11.050 -19.395 -11.213 1.00 25.00 H new ATOM 0 HG3 LYS A 65 -10.435 -18.232 -12.370 1.00 25.00 H new ATOM 0 HD2 LYS A 65 -10.348 -20.384 -13.446 1.00 25.00 H new ATOM 0 HD3 LYS A 65 -8.693 -19.943 -13.074 1.00 25.00 H new ATOM 0 HE2 LYS A 65 -8.779 -21.374 -11.017 1.00 25.00 H new ATOM 0 HE3 LYS A 65 -10.429 -21.823 -11.403 1.00 25.00 H new ATOM 0 HZ1 LYS A 65 -8.859 -23.503 -12.178 1.00 25.00 H new ATOM 0 HZ2 LYS A 65 -9.644 -22.792 -13.505 1.00 25.00 H new ATOM 0 HZ3 LYS A 65 -8.046 -22.357 -13.130 1.00 25.00 H new ATOM 993 N SER A 66 -10.346 -17.032 -7.648 1.00 25.00 N ATOM 994 CA SER A 66 -11.242 -17.184 -6.508 1.00 25.00 C ATOM 995 C SER A 66 -11.437 -15.783 -5.977 1.00 25.00 C ATOM 996 O SER A 66 -10.481 -15.107 -5.636 1.00 25.00 O ATOM 997 CB SER A 66 -10.629 -18.076 -5.432 1.00 25.00 C ATOM 998 OG SER A 66 -11.504 -18.170 -4.320 1.00 25.00 O ATOM 0 H SER A 66 -9.646 -16.301 -7.524 1.00 25.00 H new ATOM 0 HA SER A 66 -12.180 -17.657 -6.798 1.00 25.00 H new ATOM 0 HB2 SER A 66 -10.437 -19.069 -5.838 1.00 25.00 H new ATOM 0 HB3 SER A 66 -9.668 -17.669 -5.115 1.00 25.00 H new ATOM 0 HG SER A 66 -11.103 -18.746 -3.636 1.00 25.00 H new ATOM 1004 N GLU A 67 -12.673 -15.290 -5.995 1.00 25.00 N ATOM 1005 CA GLU A 67 -12.929 -13.875 -5.682 1.00 25.00 C ATOM 1006 C GLU A 67 -12.849 -13.514 -4.188 1.00 25.00 C ATOM 1007 O GLU A 67 -12.979 -14.518 -3.373 1.00 25.00 O ATOM 1008 CB GLU A 67 -14.262 -13.417 -6.338 1.00 25.00 C ATOM 1009 CG GLU A 67 -14.436 -11.879 -6.302 1.00 25.00 C ATOM 1010 CD GLU A 67 -13.243 -11.181 -6.912 1.00 25.00 C ATOM 1011 OE1 GLU A 67 -13.000 -11.193 -8.095 1.00 25.00 O ATOM 1012 OE2 GLU A 67 -12.469 -10.601 -6.040 1.00 25.00 O ATOM 0 H GLU A 67 -13.506 -15.835 -6.219 1.00 25.00 H new ATOM 0 HA GLU A 67 -12.106 -13.311 -6.120 1.00 25.00 H new ATOM 0 HB2 GLU A 67 -14.292 -13.760 -7.372 1.00 25.00 H new ATOM 0 HB3 GLU A 67 -15.099 -13.887 -5.822 1.00 25.00 H new ATOM 0 HG2 GLU A 67 -15.340 -11.600 -6.843 1.00 25.00 H new ATOM 0 HG3 GLU A 67 -14.566 -11.549 -5.271 1.00 25.00 H new TER 1019 GLU A 67