USER MOD reduce.3.24.130724 H: found=0, std=0, add=278, rem=0, adj=13 USER MOD reduce.3.24.130724 removed 279 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 NoAdj-H: A 95 HIS HE2 : A 95 HIS NE2 : A 201 ZNZN :(H bumps) USER MOD NoAdj-H: A 99 HIS HE2 : A 99 HIS NE2 : A 201 ZNZN :(H bumps) USER MOD Set 1.1: A 88 GLN : amide:sc= 0 X(o=-0.23,f=-0.69) USER MOD Set 1.2: A 91 SER OG : rot 180:sc= -0.234 USER MOD Single : A 68 SER OG : rot 180:sc= 0 USER MOD Single : A 69 SER OG : rot 180:sc= 0.0934 USER MOD Single : A 71 SER OG : rot 180:sc= 0 USER MOD Single : A 72 SER OG : rot 180:sc= 0 USER MOD Single : A 74 GLN : amide:sc= -1.97 K(o=-2,f=-5.6!) USER MOD Single : A 77 TYR OH : rot 180:sc= 0 USER MOD Single : A 80 GLN : amide:sc= 0 X(o=0,f=-0.0072) USER MOD Single : A 84 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 85 SER OG : rot 180:sc= 0 USER MOD Single : A 89 LYS NZ :NH3+ 153:sc= 0 (180deg=-0.623) USER MOD Single : A 93 THR OG1 : rot 180:sc= 0 USER MOD Single : A 100 THR OG1 : rot 180:sc= -0.184 USER MOD Single : A 102 SER OG : rot -56:sc= 0.146 USER MOD Single : A 105 SER OG : rot 180:sc= 0 USER MOD Single : A 106 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 67 -21.721 15.018 12.440 1.00 0.00 N ATOM 2 CA GLY A 67 -20.474 14.852 13.162 1.00 0.00 C ATOM 3 C GLY A 67 -19.268 14.848 12.244 1.00 0.00 C ATOM 4 O GLY A 67 -18.421 15.739 12.317 1.00 0.00 O ATOM 0 HA2 GLY A 67 -20.370 15.656 13.890 1.00 0.00 H new ATOM 0 HA3 GLY A 67 -20.504 13.917 13.722 1.00 0.00 H new ATOM 8 N SER A 68 -19.188 13.843 11.379 1.00 0.00 N ATOM 9 CA SER A 68 -18.074 13.723 10.446 1.00 0.00 C ATOM 10 C SER A 68 -16.743 13.681 11.192 1.00 0.00 C ATOM 11 O SER A 68 -15.792 14.370 10.825 1.00 0.00 O ATOM 12 CB SER A 68 -18.081 14.892 9.458 1.00 0.00 C ATOM 13 OG SER A 68 -19.399 15.191 9.031 1.00 0.00 O ATOM 0 H SER A 68 -19.882 13.099 11.305 1.00 0.00 H new ATOM 0 HA SER A 68 -18.192 12.790 9.895 1.00 0.00 H new ATOM 0 HB2 SER A 68 -17.639 15.771 9.927 1.00 0.00 H new ATOM 0 HB3 SER A 68 -17.463 14.646 8.595 1.00 0.00 H new ATOM 0 HG SER A 68 -19.377 15.942 8.402 1.00 0.00 H new ATOM 19 N SER A 69 -16.686 12.867 12.240 1.00 0.00 N ATOM 20 CA SER A 69 -15.474 12.737 13.041 1.00 0.00 C ATOM 21 C SER A 69 -15.324 11.314 13.571 1.00 0.00 C ATOM 22 O SER A 69 -16.131 10.437 13.267 1.00 0.00 O ATOM 23 CB SER A 69 -15.499 13.727 14.207 1.00 0.00 C ATOM 24 OG SER A 69 -14.199 13.928 14.734 1.00 0.00 O ATOM 0 H SER A 69 -17.464 12.288 12.555 1.00 0.00 H new ATOM 0 HA SER A 69 -14.620 12.961 12.402 1.00 0.00 H new ATOM 0 HB2 SER A 69 -15.910 14.679 13.871 1.00 0.00 H new ATOM 0 HB3 SER A 69 -16.159 13.354 14.991 1.00 0.00 H new ATOM 0 HG SER A 69 -14.242 14.566 15.477 1.00 0.00 H new ATOM 30 N GLY A 70 -14.282 11.093 14.368 1.00 0.00 N ATOM 31 CA GLY A 70 -14.043 9.775 14.928 1.00 0.00 C ATOM 32 C GLY A 70 -13.289 8.869 13.976 1.00 0.00 C ATOM 33 O GLY A 70 -12.396 9.317 13.257 1.00 0.00 O ATOM 0 H GLY A 70 -13.600 11.803 14.636 1.00 0.00 H new ATOM 0 HA2 GLY A 70 -13.478 9.874 15.855 1.00 0.00 H new ATOM 0 HA3 GLY A 70 -14.997 9.314 15.184 1.00 0.00 H new ATOM 37 N SER A 71 -13.646 7.588 13.973 1.00 0.00 N ATOM 38 CA SER A 71 -12.992 6.615 13.106 1.00 0.00 C ATOM 39 C SER A 71 -13.658 6.575 11.734 1.00 0.00 C ATOM 40 O SER A 71 -14.745 7.121 11.543 1.00 0.00 O ATOM 41 CB SER A 71 -13.031 5.225 13.745 1.00 0.00 C ATOM 42 OG SER A 71 -14.356 4.858 14.089 1.00 0.00 O ATOM 0 H SER A 71 -14.384 7.200 14.561 1.00 0.00 H new ATOM 0 HA SER A 71 -11.953 6.920 12.977 1.00 0.00 H new ATOM 0 HB2 SER A 71 -12.615 4.492 13.054 1.00 0.00 H new ATOM 0 HB3 SER A 71 -12.404 5.214 14.637 1.00 0.00 H new ATOM 0 HG SER A 71 -14.354 3.965 14.494 1.00 0.00 H new ATOM 48 N SER A 72 -12.998 5.924 10.781 1.00 0.00 N ATOM 49 CA SER A 72 -13.523 5.815 9.425 1.00 0.00 C ATOM 50 C SER A 72 -12.679 4.856 8.592 1.00 0.00 C ATOM 51 O SER A 72 -11.519 4.596 8.908 1.00 0.00 O ATOM 52 CB SER A 72 -13.560 7.191 8.758 1.00 0.00 C ATOM 53 OG SER A 72 -12.254 7.717 8.600 1.00 0.00 O ATOM 0 H SER A 72 -12.099 5.464 10.923 1.00 0.00 H new ATOM 0 HA SER A 72 -14.537 5.421 9.485 1.00 0.00 H new ATOM 0 HB2 SER A 72 -14.044 7.114 7.785 1.00 0.00 H new ATOM 0 HB3 SER A 72 -14.160 7.874 9.359 1.00 0.00 H new ATOM 0 HG SER A 72 -12.305 8.596 8.170 1.00 0.00 H new ATOM 59 N GLY A 73 -13.272 4.332 7.523 1.00 0.00 N ATOM 60 CA GLY A 73 -12.562 3.407 6.659 1.00 0.00 C ATOM 61 C GLY A 73 -12.832 1.958 7.014 1.00 0.00 C ATOM 62 O GLY A 73 -11.952 1.261 7.517 1.00 0.00 O ATOM 0 H GLY A 73 -14.231 4.532 7.240 1.00 0.00 H new ATOM 0 HA2 GLY A 73 -12.854 3.585 5.624 1.00 0.00 H new ATOM 0 HA3 GLY A 73 -11.491 3.601 6.726 1.00 0.00 H new ATOM 66 N GLN A 74 -14.054 1.505 6.752 1.00 0.00 N ATOM 67 CA GLN A 74 -14.438 0.130 7.050 1.00 0.00 C ATOM 68 C GLN A 74 -13.527 -0.858 6.329 1.00 0.00 C ATOM 69 O GLN A 74 -13.311 -1.975 6.799 1.00 0.00 O ATOM 70 CB GLN A 74 -15.894 -0.114 6.648 1.00 0.00 C ATOM 71 CG GLN A 74 -16.099 -0.227 5.146 1.00 0.00 C ATOM 72 CD GLN A 74 -15.917 -1.643 4.637 1.00 0.00 C ATOM 73 OE1 GLN A 74 -14.959 -1.940 3.923 1.00 0.00 O ATOM 74 NE2 GLN A 74 -16.838 -2.527 5.003 1.00 0.00 N ATOM 0 H GLN A 74 -14.794 2.069 6.335 1.00 0.00 H new ATOM 0 HA GLN A 74 -14.334 -0.025 8.124 1.00 0.00 H new ATOM 0 HB2 GLN A 74 -16.245 -1.029 7.124 1.00 0.00 H new ATOM 0 HB3 GLN A 74 -16.509 0.701 7.030 1.00 0.00 H new ATOM 0 HG2 GLN A 74 -17.101 0.120 4.893 1.00 0.00 H new ATOM 0 HG3 GLN A 74 -15.395 0.431 4.637 1.00 0.00 H new ATOM 0 HE21 GLN A 74 -17.616 -2.237 5.596 1.00 0.00 H new ATOM 0 HE22 GLN A 74 -16.768 -3.496 4.691 1.00 0.00 H new ATOM 83 N ARG A 75 -12.996 -0.439 5.185 1.00 0.00 N ATOM 84 CA ARG A 75 -12.109 -1.288 4.398 1.00 0.00 C ATOM 85 C ARG A 75 -10.803 -1.548 5.143 1.00 0.00 C ATOM 86 O ARG A 75 -10.363 -0.730 5.950 1.00 0.00 O ATOM 87 CB ARG A 75 -11.816 -0.639 3.044 1.00 0.00 C ATOM 88 CG ARG A 75 -11.075 0.684 3.151 1.00 0.00 C ATOM 89 CD ARG A 75 -10.171 0.914 1.950 1.00 0.00 C ATOM 90 NE ARG A 75 -10.857 1.629 0.877 1.00 0.00 N ATOM 91 CZ ARG A 75 -10.308 1.883 -0.305 1.00 0.00 C ATOM 92 NH1 ARG A 75 -9.071 1.483 -0.566 1.00 0.00 N ATOM 93 NH2 ARG A 75 -10.997 2.539 -1.231 1.00 0.00 N ATOM 0 H ARG A 75 -13.164 0.483 4.782 1.00 0.00 H new ATOM 0 HA ARG A 75 -12.610 -2.242 4.235 1.00 0.00 H new ATOM 0 HB2 ARG A 75 -11.226 -1.328 2.440 1.00 0.00 H new ATOM 0 HB3 ARG A 75 -12.756 -0.478 2.517 1.00 0.00 H new ATOM 0 HG2 ARG A 75 -11.794 1.500 3.228 1.00 0.00 H new ATOM 0 HG3 ARG A 75 -10.479 0.696 4.064 1.00 0.00 H new ATOM 0 HD2 ARG A 75 -9.293 1.481 2.260 1.00 0.00 H new ATOM 0 HD3 ARG A 75 -9.814 -0.046 1.576 1.00 0.00 H new ATOM 0 HE ARG A 75 -11.810 1.951 1.045 1.00 0.00 H new ATOM 0 HH11 ARG A 75 -8.538 0.978 0.142 1.00 0.00 H new ATOM 0 HH12 ARG A 75 -8.652 1.680 -1.475 1.00 0.00 H new ATOM 0 HH21 ARG A 75 -11.949 2.848 -1.035 1.00 0.00 H new ATOM 0 HH22 ARG A 75 -10.574 2.734 -2.139 1.00 0.00 H new ATOM 107 N VAL A 76 -10.189 -2.694 4.867 1.00 0.00 N ATOM 108 CA VAL A 76 -8.933 -3.063 5.510 1.00 0.00 C ATOM 109 C VAL A 76 -7.838 -2.050 5.197 1.00 0.00 C ATOM 110 O VAL A 76 -7.698 -1.602 4.059 1.00 0.00 O ATOM 111 CB VAL A 76 -8.465 -4.462 5.067 1.00 0.00 C ATOM 112 CG1 VAL A 76 -9.515 -5.508 5.405 1.00 0.00 C ATOM 113 CG2 VAL A 76 -8.151 -4.471 3.578 1.00 0.00 C ATOM 0 H VAL A 76 -10.541 -3.383 4.202 1.00 0.00 H new ATOM 0 HA VAL A 76 -9.118 -3.074 6.584 1.00 0.00 H new ATOM 0 HB VAL A 76 -7.553 -4.710 5.609 1.00 0.00 H new ATOM 0 HG11 VAL A 76 -9.167 -6.490 5.085 1.00 0.00 H new ATOM 0 HG12 VAL A 76 -9.686 -5.517 6.481 1.00 0.00 H new ATOM 0 HG13 VAL A 76 -10.446 -5.268 4.892 1.00 0.00 H new ATOM 0 HG21 VAL A 76 -7.822 -5.467 3.282 1.00 0.00 H new ATOM 0 HG22 VAL A 76 -9.045 -4.202 3.016 1.00 0.00 H new ATOM 0 HG23 VAL A 76 -7.361 -3.750 3.368 1.00 0.00 H new ATOM 123 N TYR A 77 -7.063 -1.692 6.215 1.00 0.00 N ATOM 124 CA TYR A 77 -5.980 -0.730 6.050 1.00 0.00 C ATOM 125 C TYR A 77 -4.891 -1.285 5.137 1.00 0.00 C ATOM 126 O TYR A 77 -4.022 -2.037 5.577 1.00 0.00 O ATOM 127 CB TYR A 77 -5.383 -0.364 7.410 1.00 0.00 C ATOM 128 CG TYR A 77 -6.077 0.797 8.084 1.00 0.00 C ATOM 129 CD1 TYR A 77 -7.455 0.797 8.267 1.00 0.00 C ATOM 130 CD2 TYR A 77 -5.357 1.896 8.537 1.00 0.00 C ATOM 131 CE1 TYR A 77 -8.094 1.856 8.881 1.00 0.00 C ATOM 132 CE2 TYR A 77 -5.988 2.958 9.154 1.00 0.00 C ATOM 133 CZ TYR A 77 -7.357 2.934 9.324 1.00 0.00 C ATOM 134 OH TYR A 77 -7.989 3.992 9.937 1.00 0.00 O ATOM 0 H TYR A 77 -7.165 -2.054 7.163 1.00 0.00 H new ATOM 0 HA TYR A 77 -6.393 0.167 5.588 1.00 0.00 H new ATOM 0 HB2 TYR A 77 -5.431 -1.234 8.064 1.00 0.00 H new ATOM 0 HB3 TYR A 77 -4.328 -0.120 7.281 1.00 0.00 H new ATOM 0 HD1 TYR A 77 -8.036 -0.046 7.923 1.00 0.00 H new ATOM 0 HD2 TYR A 77 -4.285 1.920 8.404 1.00 0.00 H new ATOM 0 HE1 TYR A 77 -9.166 1.840 9.014 1.00 0.00 H new ATOM 0 HE2 TYR A 77 -5.413 3.803 9.502 1.00 0.00 H new ATOM 0 HH TYR A 77 -7.326 4.668 10.189 1.00 0.00 H new ATOM 144 N GLU A 78 -4.947 -0.909 3.863 1.00 0.00 N ATOM 145 CA GLU A 78 -3.966 -1.369 2.888 1.00 0.00 C ATOM 146 C GLU A 78 -3.009 -0.244 2.506 1.00 0.00 C ATOM 147 O GLU A 78 -3.389 0.927 2.478 1.00 0.00 O ATOM 148 CB GLU A 78 -4.669 -1.902 1.637 1.00 0.00 C ATOM 149 CG GLU A 78 -3.889 -2.990 0.917 1.00 0.00 C ATOM 150 CD GLU A 78 -4.261 -3.101 -0.549 1.00 0.00 C ATOM 151 OE1 GLU A 78 -5.436 -3.404 -0.842 1.00 0.00 O ATOM 152 OE2 GLU A 78 -3.376 -2.884 -1.402 1.00 0.00 O ATOM 0 H GLU A 78 -5.661 -0.288 3.483 1.00 0.00 H new ATOM 0 HA GLU A 78 -3.389 -2.174 3.343 1.00 0.00 H new ATOM 0 HB2 GLU A 78 -5.646 -2.293 1.919 1.00 0.00 H new ATOM 0 HB3 GLU A 78 -4.843 -1.075 0.948 1.00 0.00 H new ATOM 0 HG2 GLU A 78 -2.822 -2.784 1.003 1.00 0.00 H new ATOM 0 HG3 GLU A 78 -4.070 -3.947 1.407 1.00 0.00 H new ATOM 159 N CYS A 79 -1.765 -0.608 2.212 1.00 0.00 N ATOM 160 CA CYS A 79 -0.752 0.369 1.832 1.00 0.00 C ATOM 161 C CYS A 79 -0.934 0.806 0.381 1.00 0.00 C ATOM 162 O CYS A 79 -0.953 -0.022 -0.528 1.00 0.00 O ATOM 163 CB CYS A 79 0.648 -0.214 2.028 1.00 0.00 C ATOM 164 SG CYS A 79 1.985 1.022 1.971 1.00 0.00 S ATOM 0 H CYS A 79 -1.434 -1.573 2.230 1.00 0.00 H new ATOM 0 HA CYS A 79 -0.868 1.243 2.473 1.00 0.00 H new ATOM 0 HB2 CYS A 79 0.684 -0.728 2.988 1.00 0.00 H new ATOM 0 HB3 CYS A 79 0.828 -0.964 1.258 1.00 0.00 H new ATOM 169 N GLN A 80 -1.067 2.112 0.175 1.00 0.00 N ATOM 170 CA GLN A 80 -1.248 2.659 -1.165 1.00 0.00 C ATOM 171 C GLN A 80 0.078 3.149 -1.737 1.00 0.00 C ATOM 172 O GLN A 80 0.113 4.092 -2.526 1.00 0.00 O ATOM 173 CB GLN A 80 -2.261 3.805 -1.139 1.00 0.00 C ATOM 174 CG GLN A 80 -3.690 3.349 -0.892 1.00 0.00 C ATOM 175 CD GLN A 80 -4.635 4.506 -0.636 1.00 0.00 C ATOM 176 OE1 GLN A 80 -4.445 5.282 0.301 1.00 0.00 O ATOM 177 NE2 GLN A 80 -5.662 4.628 -1.469 1.00 0.00 N ATOM 0 H GLN A 80 -1.053 2.811 0.918 1.00 0.00 H new ATOM 0 HA GLN A 80 -1.627 1.863 -1.806 1.00 0.00 H new ATOM 0 HB2 GLN A 80 -1.975 4.514 -0.362 1.00 0.00 H new ATOM 0 HB3 GLN A 80 -2.218 4.339 -2.088 1.00 0.00 H new ATOM 0 HG2 GLN A 80 -4.041 2.782 -1.754 1.00 0.00 H new ATOM 0 HG3 GLN A 80 -3.709 2.673 -0.037 1.00 0.00 H new ATOM 0 HE21 GLN A 80 -5.781 3.962 -2.232 1.00 0.00 H new ATOM 0 HE22 GLN A 80 -6.331 5.388 -1.345 1.00 0.00 H new ATOM 186 N GLU A 81 1.167 2.502 -1.332 1.00 0.00 N ATOM 187 CA GLU A 81 2.495 2.874 -1.803 1.00 0.00 C ATOM 188 C GLU A 81 3.242 1.657 -2.341 1.00 0.00 C ATOM 189 O GLU A 81 3.816 1.697 -3.430 1.00 0.00 O ATOM 190 CB GLU A 81 3.299 3.522 -0.674 1.00 0.00 C ATOM 191 CG GLU A 81 3.070 5.019 -0.545 1.00 0.00 C ATOM 192 CD GLU A 81 3.351 5.534 0.853 1.00 0.00 C ATOM 193 OE1 GLU A 81 2.961 4.852 1.825 1.00 0.00 O ATOM 194 OE2 GLU A 81 3.959 6.617 0.976 1.00 0.00 O ATOM 0 H GLU A 81 1.155 1.718 -0.679 1.00 0.00 H new ATOM 0 HA GLU A 81 2.376 3.594 -2.613 1.00 0.00 H new ATOM 0 HB2 GLU A 81 3.039 3.041 0.269 1.00 0.00 H new ATOM 0 HB3 GLU A 81 4.360 3.339 -0.843 1.00 0.00 H new ATOM 0 HG2 GLU A 81 3.708 5.543 -1.256 1.00 0.00 H new ATOM 0 HG3 GLU A 81 2.039 5.249 -0.813 1.00 0.00 H new ATOM 201 N CYS A 82 3.232 0.576 -1.569 1.00 0.00 N ATOM 202 CA CYS A 82 3.909 -0.653 -1.964 1.00 0.00 C ATOM 203 C CYS A 82 2.907 -1.789 -2.153 1.00 0.00 C ATOM 204 O CYS A 82 3.148 -2.724 -2.916 1.00 0.00 O ATOM 205 CB CYS A 82 4.951 -1.047 -0.916 1.00 0.00 C ATOM 206 SG CYS A 82 4.241 -1.586 0.673 1.00 0.00 S ATOM 0 H CYS A 82 2.762 0.526 -0.665 1.00 0.00 H new ATOM 0 HA CYS A 82 4.411 -0.472 -2.914 1.00 0.00 H new ATOM 0 HB2 CYS A 82 5.568 -1.851 -1.317 1.00 0.00 H new ATOM 0 HB3 CYS A 82 5.610 -0.198 -0.738 1.00 0.00 H new ATOM 211 N GLY A 83 1.781 -1.701 -1.451 1.00 0.00 N ATOM 212 CA GLY A 83 0.760 -2.727 -1.555 1.00 0.00 C ATOM 213 C GLY A 83 0.869 -3.766 -0.457 1.00 0.00 C ATOM 214 O GLY A 83 1.507 -4.804 -0.636 1.00 0.00 O ATOM 0 H GLY A 83 1.558 -0.938 -0.812 1.00 0.00 H new ATOM 0 HA2 GLY A 83 -0.225 -2.261 -1.514 1.00 0.00 H new ATOM 0 HA3 GLY A 83 0.840 -3.218 -2.525 1.00 0.00 H new ATOM 218 N LYS A 84 0.246 -3.488 0.683 1.00 0.00 N ATOM 219 CA LYS A 84 0.276 -4.406 1.815 1.00 0.00 C ATOM 220 C LYS A 84 -0.972 -4.245 2.679 1.00 0.00 C ATOM 221 O LYS A 84 -1.273 -3.150 3.152 1.00 0.00 O ATOM 222 CB LYS A 84 1.529 -4.166 2.660 1.00 0.00 C ATOM 223 CG LYS A 84 2.769 -4.856 2.119 1.00 0.00 C ATOM 224 CD LYS A 84 3.807 -5.071 3.207 1.00 0.00 C ATOM 225 CE LYS A 84 3.408 -6.202 4.142 1.00 0.00 C ATOM 226 NZ LYS A 84 3.758 -7.536 3.579 1.00 0.00 N ATOM 0 H LYS A 84 -0.286 -2.634 0.847 1.00 0.00 H new ATOM 0 HA LYS A 84 0.298 -5.424 1.425 1.00 0.00 H new ATOM 0 HB2 LYS A 84 1.717 -3.094 2.720 1.00 0.00 H new ATOM 0 HB3 LYS A 84 1.344 -4.514 3.676 1.00 0.00 H new ATOM 0 HG2 LYS A 84 2.492 -5.816 1.685 1.00 0.00 H new ATOM 0 HG3 LYS A 84 3.200 -4.256 1.317 1.00 0.00 H new ATOM 0 HD2 LYS A 84 4.771 -5.297 2.752 1.00 0.00 H new ATOM 0 HD3 LYS A 84 3.932 -4.152 3.779 1.00 0.00 H new ATOM 0 HE2 LYS A 84 3.905 -6.071 5.103 1.00 0.00 H new ATOM 0 HE3 LYS A 84 2.335 -6.157 4.330 1.00 0.00 H new ATOM 0 HZ1 LYS A 84 3.470 -8.281 4.246 1.00 0.00 H new ATOM 0 HZ2 LYS A 84 3.264 -7.671 2.674 1.00 0.00 H new ATOM 0 HZ3 LYS A 84 4.785 -7.589 3.424 1.00 0.00 H new ATOM 240 N SER A 85 -1.692 -5.344 2.881 1.00 0.00 N ATOM 241 CA SER A 85 -2.907 -5.324 3.686 1.00 0.00 C ATOM 242 C SER A 85 -2.584 -5.526 5.163 1.00 0.00 C ATOM 243 O SER A 85 -1.742 -6.350 5.519 1.00 0.00 O ATOM 244 CB SER A 85 -3.877 -6.409 3.211 1.00 0.00 C ATOM 245 OG SER A 85 -3.734 -6.648 1.822 1.00 0.00 O ATOM 0 H SER A 85 -1.455 -6.259 2.498 1.00 0.00 H new ATOM 0 HA SER A 85 -3.377 -4.348 3.565 1.00 0.00 H new ATOM 0 HB2 SER A 85 -3.694 -7.331 3.763 1.00 0.00 H new ATOM 0 HB3 SER A 85 -4.901 -6.106 3.427 1.00 0.00 H new ATOM 0 HG SER A 85 -4.363 -7.346 1.544 1.00 0.00 H new ATOM 251 N PHE A 86 -3.260 -4.767 6.019 1.00 0.00 N ATOM 252 CA PHE A 86 -3.045 -4.860 7.458 1.00 0.00 C ATOM 253 C PHE A 86 -4.372 -4.998 8.199 1.00 0.00 C ATOM 254 O PHE A 86 -5.260 -4.156 8.066 1.00 0.00 O ATOM 255 CB PHE A 86 -2.292 -3.628 7.964 1.00 0.00 C ATOM 256 CG PHE A 86 -0.901 -3.507 7.411 1.00 0.00 C ATOM 257 CD1 PHE A 86 0.166 -4.129 8.039 1.00 0.00 C ATOM 258 CD2 PHE A 86 -0.660 -2.771 6.262 1.00 0.00 C ATOM 259 CE1 PHE A 86 1.447 -4.020 7.532 1.00 0.00 C ATOM 260 CE2 PHE A 86 0.619 -2.659 5.750 1.00 0.00 C ATOM 261 CZ PHE A 86 1.674 -3.282 6.387 1.00 0.00 C ATOM 0 H PHE A 86 -3.961 -4.081 5.741 1.00 0.00 H new ATOM 0 HA PHE A 86 -2.446 -5.749 7.653 1.00 0.00 H new ATOM 0 HB2 PHE A 86 -2.857 -2.734 7.702 1.00 0.00 H new ATOM 0 HB3 PHE A 86 -2.240 -3.665 9.052 1.00 0.00 H new ATOM 0 HD1 PHE A 86 -0.005 -4.706 8.936 1.00 0.00 H new ATOM 0 HD2 PHE A 86 -1.481 -2.279 5.761 1.00 0.00 H new ATOM 0 HE1 PHE A 86 2.269 -4.511 8.031 1.00 0.00 H new ATOM 0 HE2 PHE A 86 0.793 -2.085 4.852 1.00 0.00 H new ATOM 0 HZ PHE A 86 2.675 -3.192 5.991 1.00 0.00 H new ATOM 271 N ARG A 87 -4.500 -6.068 8.978 1.00 0.00 N ATOM 272 CA ARG A 87 -5.719 -6.318 9.738 1.00 0.00 C ATOM 273 C ARG A 87 -5.982 -5.189 10.730 1.00 0.00 C ATOM 274 O ARG A 87 -7.124 -4.774 10.924 1.00 0.00 O ATOM 275 CB ARG A 87 -5.617 -7.651 10.481 1.00 0.00 C ATOM 276 CG ARG A 87 -4.446 -7.722 11.447 1.00 0.00 C ATOM 277 CD ARG A 87 -4.277 -9.122 12.016 1.00 0.00 C ATOM 278 NE ARG A 87 -5.206 -9.383 13.112 1.00 0.00 N ATOM 279 CZ ARG A 87 -5.361 -10.576 13.677 1.00 0.00 C ATOM 280 NH1 ARG A 87 -4.651 -11.611 13.251 1.00 0.00 N ATOM 281 NH2 ARG A 87 -6.226 -10.734 14.670 1.00 0.00 N ATOM 0 H ARG A 87 -3.775 -6.775 9.099 1.00 0.00 H new ATOM 0 HA ARG A 87 -6.552 -6.364 9.037 1.00 0.00 H new ATOM 0 HB2 ARG A 87 -6.542 -7.822 11.032 1.00 0.00 H new ATOM 0 HB3 ARG A 87 -5.526 -8.457 9.753 1.00 0.00 H new ATOM 0 HG2 ARG A 87 -3.532 -7.424 10.934 1.00 0.00 H new ATOM 0 HG3 ARG A 87 -4.601 -7.014 12.261 1.00 0.00 H new ATOM 0 HD2 ARG A 87 -4.434 -9.856 11.225 1.00 0.00 H new ATOM 0 HD3 ARG A 87 -3.254 -9.248 12.370 1.00 0.00 H new ATOM 0 HE ARG A 87 -5.767 -8.607 13.463 1.00 0.00 H new ATOM 0 HH11 ARG A 87 -3.984 -11.493 12.488 1.00 0.00 H new ATOM 0 HH12 ARG A 87 -4.771 -12.526 13.686 1.00 0.00 H new ATOM 0 HH21 ARG A 87 -6.773 -9.939 15.001 1.00 0.00 H new ATOM 0 HH22 ARG A 87 -6.344 -11.650 15.103 1.00 0.00 H new ATOM 295 N GLN A 88 -4.917 -4.698 11.356 1.00 0.00 N ATOM 296 CA GLN A 88 -5.034 -3.619 12.330 1.00 0.00 C ATOM 297 C GLN A 88 -4.764 -2.267 11.678 1.00 0.00 C ATOM 298 O GLN A 88 -4.118 -2.187 10.633 1.00 0.00 O ATOM 299 CB GLN A 88 -4.062 -3.842 13.489 1.00 0.00 C ATOM 300 CG GLN A 88 -4.488 -4.953 14.436 1.00 0.00 C ATOM 301 CD GLN A 88 -3.582 -5.068 15.646 1.00 0.00 C ATOM 302 OE1 GLN A 88 -2.403 -4.718 15.589 1.00 0.00 O ATOM 303 NE2 GLN A 88 -4.130 -5.562 16.750 1.00 0.00 N ATOM 0 H GLN A 88 -3.964 -5.030 11.206 1.00 0.00 H new ATOM 0 HA GLN A 88 -6.054 -3.620 12.715 1.00 0.00 H new ATOM 0 HB2 GLN A 88 -3.077 -4.077 13.086 1.00 0.00 H new ATOM 0 HB3 GLN A 88 -3.962 -2.914 14.052 1.00 0.00 H new ATOM 0 HG2 GLN A 88 -5.510 -4.770 14.768 1.00 0.00 H new ATOM 0 HG3 GLN A 88 -4.492 -5.901 13.899 1.00 0.00 H new ATOM 0 HE21 GLN A 88 -5.112 -5.839 16.752 1.00 0.00 H new ATOM 0 HE22 GLN A 88 -3.569 -5.664 17.596 1.00 0.00 H new ATOM 312 N LYS A 89 -5.265 -1.205 12.301 1.00 0.00 N ATOM 313 CA LYS A 89 -5.078 0.145 11.783 1.00 0.00 C ATOM 314 C LYS A 89 -3.658 0.637 12.046 1.00 0.00 C ATOM 315 O LYS A 89 -2.934 0.996 11.119 1.00 0.00 O ATOM 316 CB LYS A 89 -6.087 1.102 12.421 1.00 0.00 C ATOM 317 CG LYS A 89 -7.530 0.648 12.280 1.00 0.00 C ATOM 318 CD LYS A 89 -8.501 1.789 12.529 1.00 0.00 C ATOM 319 CE LYS A 89 -8.849 1.913 14.005 1.00 0.00 C ATOM 320 NZ LYS A 89 -7.825 2.693 14.753 1.00 0.00 N ATOM 0 H LYS A 89 -5.804 -1.254 13.166 1.00 0.00 H new ATOM 0 HA LYS A 89 -5.241 0.120 10.706 1.00 0.00 H new ATOM 0 HB2 LYS A 89 -5.851 1.212 13.480 1.00 0.00 H new ATOM 0 HB3 LYS A 89 -5.979 2.087 11.966 1.00 0.00 H new ATOM 0 HG2 LYS A 89 -7.689 0.245 11.280 1.00 0.00 H new ATOM 0 HG3 LYS A 89 -7.728 -0.160 12.984 1.00 0.00 H new ATOM 0 HD2 LYS A 89 -8.064 2.724 12.177 1.00 0.00 H new ATOM 0 HD3 LYS A 89 -9.411 1.626 11.952 1.00 0.00 H new ATOM 0 HE2 LYS A 89 -9.821 2.395 14.110 1.00 0.00 H new ATOM 0 HE3 LYS A 89 -8.938 0.918 14.442 1.00 0.00 H new ATOM 0 HZ1 LYS A 89 -8.267 3.143 15.580 1.00 0.00 H new ATOM 0 HZ2 LYS A 89 -7.066 2.056 15.070 1.00 0.00 H new ATOM 0 HZ3 LYS A 89 -7.425 3.426 14.133 1.00 0.00 H new ATOM 334 N GLY A 90 -3.266 0.649 13.316 1.00 0.00 N ATOM 335 CA GLY A 90 -1.934 1.097 13.678 1.00 0.00 C ATOM 336 C GLY A 90 -0.850 0.384 12.894 1.00 0.00 C ATOM 337 O GLY A 90 0.208 0.953 12.627 1.00 0.00 O ATOM 0 H GLY A 90 -3.847 0.356 14.101 1.00 0.00 H new ATOM 0 HA2 GLY A 90 -1.856 2.171 13.506 1.00 0.00 H new ATOM 0 HA3 GLY A 90 -1.776 0.932 14.744 1.00 0.00 H new ATOM 341 N SER A 91 -1.113 -0.866 12.526 1.00 0.00 N ATOM 342 CA SER A 91 -0.149 -1.660 11.774 1.00 0.00 C ATOM 343 C SER A 91 0.299 -0.921 10.516 1.00 0.00 C ATOM 344 O SER A 91 1.491 -0.857 10.212 1.00 0.00 O ATOM 345 CB SER A 91 -0.756 -3.013 11.395 1.00 0.00 C ATOM 346 OG SER A 91 -0.746 -3.902 12.498 1.00 0.00 O ATOM 0 H SER A 91 -1.986 -1.350 12.737 1.00 0.00 H new ATOM 0 HA SER A 91 0.722 -1.825 12.408 1.00 0.00 H new ATOM 0 HB2 SER A 91 -1.779 -2.872 11.047 1.00 0.00 H new ATOM 0 HB3 SER A 91 -0.195 -3.448 10.568 1.00 0.00 H new ATOM 0 HG SER A 91 -1.140 -4.759 12.231 1.00 0.00 H new ATOM 352 N LEU A 92 -0.664 -0.365 9.790 1.00 0.00 N ATOM 353 CA LEU A 92 -0.370 0.370 8.565 1.00 0.00 C ATOM 354 C LEU A 92 0.321 1.694 8.876 1.00 0.00 C ATOM 355 O LEU A 92 1.264 2.092 8.190 1.00 0.00 O ATOM 356 CB LEU A 92 -1.657 0.626 7.779 1.00 0.00 C ATOM 357 CG LEU A 92 -1.530 1.547 6.565 1.00 0.00 C ATOM 358 CD1 LEU A 92 -0.504 1.000 5.585 1.00 0.00 C ATOM 359 CD2 LEU A 92 -2.880 1.722 5.885 1.00 0.00 C ATOM 0 H LEU A 92 -1.655 -0.409 10.028 1.00 0.00 H new ATOM 0 HA LEU A 92 0.304 -0.237 7.960 1.00 0.00 H new ATOM 0 HB2 LEU A 92 -2.050 -0.333 7.443 1.00 0.00 H new ATOM 0 HB3 LEU A 92 -2.395 1.053 8.458 1.00 0.00 H new ATOM 0 HG LEU A 92 -1.189 2.524 6.908 1.00 0.00 H new ATOM 0 HD11 LEU A 92 -0.427 1.669 4.728 1.00 0.00 H new ATOM 0 HD12 LEU A 92 0.466 0.928 6.077 1.00 0.00 H new ATOM 0 HD13 LEU A 92 -0.814 0.011 5.247 1.00 0.00 H new ATOM 0 HD21 LEU A 92 -2.771 2.380 5.023 1.00 0.00 H new ATOM 0 HD22 LEU A 92 -3.250 0.751 5.555 1.00 0.00 H new ATOM 0 HD23 LEU A 92 -3.588 2.160 6.589 1.00 0.00 H new ATOM 371 N THR A 93 -0.152 2.372 9.917 1.00 0.00 N ATOM 372 CA THR A 93 0.421 3.650 10.320 1.00 0.00 C ATOM 373 C THR A 93 1.930 3.543 10.506 1.00 0.00 C ATOM 374 O THR A 93 2.691 4.346 9.966 1.00 0.00 O ATOM 375 CB THR A 93 -0.211 4.161 11.629 1.00 0.00 C ATOM 376 OG1 THR A 93 -1.622 4.334 11.457 1.00 0.00 O ATOM 377 CG2 THR A 93 0.418 5.478 12.056 1.00 0.00 C ATOM 0 H THR A 93 -0.930 2.057 10.496 1.00 0.00 H new ATOM 0 HA THR A 93 0.206 4.358 9.520 1.00 0.00 H new ATOM 0 HB THR A 93 -0.028 3.420 12.408 1.00 0.00 H new ATOM 0 HG1 THR A 93 -2.016 4.657 12.294 1.00 0.00 H new ATOM 0 HG21 THR A 93 -0.045 5.819 12.982 1.00 0.00 H new ATOM 0 HG22 THR A 93 1.487 5.336 12.215 1.00 0.00 H new ATOM 0 HG23 THR A 93 0.263 6.225 11.277 1.00 0.00 H new ATOM 385 N LEU A 94 2.357 2.545 11.272 1.00 0.00 N ATOM 386 CA LEU A 94 3.777 2.332 11.529 1.00 0.00 C ATOM 387 C LEU A 94 4.490 1.842 10.272 1.00 0.00 C ATOM 388 O LEU A 94 5.691 2.054 10.105 1.00 0.00 O ATOM 389 CB LEU A 94 3.965 1.321 12.662 1.00 0.00 C ATOM 390 CG LEU A 94 3.836 1.872 14.082 1.00 0.00 C ATOM 391 CD1 LEU A 94 3.868 0.742 15.099 1.00 0.00 C ATOM 392 CD2 LEU A 94 4.942 2.879 14.365 1.00 0.00 C ATOM 0 H LEU A 94 1.740 1.871 11.726 1.00 0.00 H new ATOM 0 HA LEU A 94 4.214 3.286 11.825 1.00 0.00 H new ATOM 0 HB2 LEU A 94 3.233 0.524 12.535 1.00 0.00 H new ATOM 0 HB3 LEU A 94 4.951 0.868 12.558 1.00 0.00 H new ATOM 0 HG LEU A 94 2.876 2.382 14.168 1.00 0.00 H new ATOM 0 HD11 LEU A 94 3.775 1.154 16.104 1.00 0.00 H new ATOM 0 HD12 LEU A 94 3.041 0.058 14.909 1.00 0.00 H new ATOM 0 HD13 LEU A 94 4.811 0.203 15.014 1.00 0.00 H new ATOM 0 HD21 LEU A 94 4.835 3.261 15.380 1.00 0.00 H new ATOM 0 HD22 LEU A 94 5.912 2.393 14.261 1.00 0.00 H new ATOM 0 HD23 LEU A 94 4.872 3.705 13.657 1.00 0.00 H new ATOM 404 N HIS A 95 3.741 1.188 9.390 1.00 0.00 N ATOM 405 CA HIS A 95 4.301 0.671 8.146 1.00 0.00 C ATOM 406 C HIS A 95 4.649 1.810 7.193 1.00 0.00 C ATOM 407 O HIS A 95 5.508 1.663 6.323 1.00 0.00 O ATOM 408 CB HIS A 95 3.314 -0.286 7.477 1.00 0.00 C ATOM 409 CG HIS A 95 3.738 -0.723 6.109 1.00 0.00 C ATOM 410 ND1 HIS A 95 4.764 -1.618 5.889 1.00 0.00 N ATOM 411 CD2 HIS A 95 3.267 -0.385 4.886 1.00 0.00 C ATOM 412 CE1 HIS A 95 4.907 -1.810 4.590 1.00 0.00 C ATOM 413 NE2 HIS A 95 4.010 -1.074 3.959 1.00 0.00 N ATOM 0 H HIS A 95 2.745 1.003 9.513 1.00 0.00 H new ATOM 0 HA HIS A 95 5.216 0.129 8.385 1.00 0.00 H new ATOM 0 HB2 HIS A 95 3.189 -1.166 8.108 1.00 0.00 H new ATOM 0 HB3 HIS A 95 2.340 0.198 7.409 1.00 0.00 H new ATOM 0 HD1 HIS A 95 5.325 -2.062 6.616 1.00 0.00 H new ATOM 0 HD2 HIS A 95 2.458 0.299 4.678 1.00 0.00 H new ATOM 0 HE1 HIS A 95 5.634 -2.458 4.123 1.00 0.00 H new ATOM 421 N GLU A 96 3.977 2.944 7.362 1.00 0.00 N ATOM 422 CA GLU A 96 4.215 4.107 6.514 1.00 0.00 C ATOM 423 C GLU A 96 5.563 4.747 6.835 1.00 0.00 C ATOM 424 O GLU A 96 6.050 5.599 6.092 1.00 0.00 O ATOM 425 CB GLU A 96 3.095 5.134 6.693 1.00 0.00 C ATOM 426 CG GLU A 96 1.766 4.694 6.103 1.00 0.00 C ATOM 427 CD GLU A 96 0.816 5.853 5.874 1.00 0.00 C ATOM 428 OE1 GLU A 96 0.939 6.870 6.590 1.00 0.00 O ATOM 429 OE2 GLU A 96 -0.049 5.745 4.981 1.00 0.00 O ATOM 0 H GLU A 96 3.264 3.083 8.078 1.00 0.00 H new ATOM 0 HA GLU A 96 4.229 3.772 5.477 1.00 0.00 H new ATOM 0 HB2 GLU A 96 2.963 5.333 7.756 1.00 0.00 H new ATOM 0 HB3 GLU A 96 3.396 6.073 6.228 1.00 0.00 H new ATOM 0 HG2 GLU A 96 1.944 4.183 5.157 1.00 0.00 H new ATOM 0 HG3 GLU A 96 1.297 3.972 6.772 1.00 0.00 H new ATOM 436 N ARG A 97 6.160 4.329 7.947 1.00 0.00 N ATOM 437 CA ARG A 97 7.450 4.862 8.367 1.00 0.00 C ATOM 438 C ARG A 97 8.467 4.783 7.232 1.00 0.00 C ATOM 439 O ARG A 97 9.028 5.797 6.817 1.00 0.00 O ATOM 440 CB ARG A 97 7.969 4.096 9.586 1.00 0.00 C ATOM 441 CG ARG A 97 7.329 4.529 10.895 1.00 0.00 C ATOM 442 CD ARG A 97 7.952 3.814 12.083 1.00 0.00 C ATOM 443 NE ARG A 97 9.384 4.080 12.193 1.00 0.00 N ATOM 444 CZ ARG A 97 9.886 5.228 12.635 1.00 0.00 C ATOM 445 NH1 ARG A 97 9.077 6.209 13.008 1.00 0.00 N ATOM 446 NH2 ARG A 97 11.200 5.395 12.706 1.00 0.00 N ATOM 0 H ARG A 97 5.771 3.623 8.572 1.00 0.00 H new ATOM 0 HA ARG A 97 7.312 5.909 8.636 1.00 0.00 H new ATOM 0 HB2 ARG A 97 7.790 3.031 9.439 1.00 0.00 H new ATOM 0 HB3 ARG A 97 9.048 4.231 9.657 1.00 0.00 H new ATOM 0 HG2 ARG A 97 7.442 5.606 11.017 1.00 0.00 H new ATOM 0 HG3 ARG A 97 6.259 4.322 10.864 1.00 0.00 H new ATOM 0 HD2 ARG A 97 7.453 4.131 12.999 1.00 0.00 H new ATOM 0 HD3 ARG A 97 7.789 2.741 11.986 1.00 0.00 H new ATOM 0 HE ARG A 97 10.034 3.344 11.915 1.00 0.00 H new ATOM 0 HH11 ARG A 97 8.066 6.084 12.956 1.00 0.00 H new ATOM 0 HH12 ARG A 97 9.465 7.089 13.347 1.00 0.00 H new ATOM 0 HH21 ARG A 97 11.826 4.642 12.421 1.00 0.00 H new ATOM 0 HH22 ARG A 97 11.584 6.277 13.045 1.00 0.00 H new ATOM 460 N ILE A 98 8.700 3.572 6.737 1.00 0.00 N ATOM 461 CA ILE A 98 9.648 3.361 5.650 1.00 0.00 C ATOM 462 C ILE A 98 9.328 4.258 4.459 1.00 0.00 C ATOM 463 O ILE A 98 10.221 4.659 3.713 1.00 0.00 O ATOM 464 CB ILE A 98 9.655 1.893 5.186 1.00 0.00 C ATOM 465 CG1 ILE A 98 8.325 1.540 4.518 1.00 0.00 C ATOM 466 CG2 ILE A 98 9.925 0.967 6.363 1.00 0.00 C ATOM 467 CD1 ILE A 98 8.255 0.111 4.027 1.00 0.00 C ATOM 0 H ILE A 98 8.245 2.722 7.071 1.00 0.00 H new ATOM 0 HA ILE A 98 10.634 3.615 6.038 1.00 0.00 H new ATOM 0 HB ILE A 98 10.453 1.762 4.455 1.00 0.00 H new ATOM 0 HG12 ILE A 98 7.515 1.712 5.227 1.00 0.00 H new ATOM 0 HG13 ILE A 98 8.161 2.213 3.677 1.00 0.00 H new ATOM 0 HG21 ILE A 98 9.927 -0.067 6.019 1.00 0.00 H new ATOM 0 HG22 ILE A 98 10.895 1.206 6.799 1.00 0.00 H new ATOM 0 HG23 ILE A 98 9.147 1.098 7.115 1.00 0.00 H new ATOM 0 HD11 ILE A 98 7.284 -0.068 3.565 1.00 0.00 H new ATOM 0 HD12 ILE A 98 9.043 -0.061 3.294 1.00 0.00 H new ATOM 0 HD13 ILE A 98 8.387 -0.570 4.868 1.00 0.00 H new ATOM 479 N HIS A 99 8.047 4.570 4.287 1.00 0.00 N ATOM 480 CA HIS A 99 7.609 5.421 3.188 1.00 0.00 C ATOM 481 C HIS A 99 7.704 6.895 3.571 1.00 0.00 C ATOM 482 O HIS A 99 6.714 7.509 3.972 1.00 0.00 O ATOM 483 CB HIS A 99 6.173 5.077 2.790 1.00 0.00 C ATOM 484 CG HIS A 99 5.992 3.650 2.375 1.00 0.00 C ATOM 485 ND1 HIS A 99 6.927 2.956 1.636 1.00 0.00 N ATOM 486 CD2 HIS A 99 4.977 2.784 2.603 1.00 0.00 C ATOM 487 CE1 HIS A 99 6.494 1.726 1.425 1.00 0.00 C ATOM 488 NE2 HIS A 99 5.313 1.595 2.002 1.00 0.00 N ATOM 0 H HIS A 99 7.295 4.246 4.895 1.00 0.00 H new ATOM 0 HA HIS A 99 8.267 5.242 2.338 1.00 0.00 H new ATOM 0 HB2 HIS A 99 5.511 5.289 3.630 1.00 0.00 H new ATOM 0 HB3 HIS A 99 5.866 5.727 1.970 1.00 0.00 H new ATOM 0 HD1 HIS A 99 7.815 3.334 1.304 1.00 0.00 H new ATOM 0 HD2 HIS A 99 4.072 2.989 3.155 1.00 0.00 H new ATOM 0 HE1 HIS A 99 7.017 0.958 0.874 1.00 0.00 H new ATOM 496 N THR A 100 8.901 7.458 3.445 1.00 0.00 N ATOM 497 CA THR A 100 9.126 8.859 3.780 1.00 0.00 C ATOM 498 C THR A 100 10.029 9.532 2.753 1.00 0.00 C ATOM 499 O THR A 100 10.647 8.865 1.923 1.00 0.00 O ATOM 500 CB THR A 100 9.756 9.008 5.177 1.00 0.00 C ATOM 501 OG1 THR A 100 9.834 10.393 5.534 1.00 0.00 O ATOM 502 CG2 THR A 100 11.147 8.392 5.213 1.00 0.00 C ATOM 0 H THR A 100 9.730 6.965 3.113 1.00 0.00 H new ATOM 0 HA THR A 100 8.151 9.345 3.776 1.00 0.00 H new ATOM 0 HB THR A 100 9.124 8.483 5.893 1.00 0.00 H new ATOM 0 HG1 THR A 100 10.234 10.479 6.424 1.00 0.00 H new ATOM 0 HG21 THR A 100 11.571 8.510 6.210 1.00 0.00 H new ATOM 0 HG22 THR A 100 11.082 7.332 4.969 1.00 0.00 H new ATOM 0 HG23 THR A 100 11.786 8.893 4.485 1.00 0.00 H new ATOM 510 N GLY A 101 10.103 10.858 2.815 1.00 0.00 N ATOM 511 CA GLY A 101 10.935 11.599 1.884 1.00 0.00 C ATOM 512 C GLY A 101 10.307 12.913 1.464 1.00 0.00 C ATOM 513 O GLY A 101 9.838 13.681 2.305 1.00 0.00 O ATOM 0 H GLY A 101 9.602 11.432 3.493 1.00 0.00 H new ATOM 0 HA2 GLY A 101 11.904 11.794 2.343 1.00 0.00 H new ATOM 0 HA3 GLY A 101 11.118 10.988 1.000 1.00 0.00 H new ATOM 517 N SER A 102 10.298 13.173 0.161 1.00 0.00 N ATOM 518 CA SER A 102 9.728 14.407 -0.368 1.00 0.00 C ATOM 519 C SER A 102 10.421 15.627 0.231 1.00 0.00 C ATOM 520 O SER A 102 9.769 16.588 0.636 1.00 0.00 O ATOM 521 CB SER A 102 8.227 14.465 -0.078 1.00 0.00 C ATOM 522 OG SER A 102 7.599 15.483 -0.839 1.00 0.00 O ATOM 0 H SER A 102 10.679 12.546 -0.548 1.00 0.00 H new ATOM 0 HA SER A 102 9.883 14.417 -1.447 1.00 0.00 H new ATOM 0 HB2 SER A 102 7.772 13.502 -0.308 1.00 0.00 H new ATOM 0 HB3 SER A 102 8.066 14.649 0.984 1.00 0.00 H new ATOM 0 HG SER A 102 8.034 16.342 -0.658 1.00 0.00 H new ATOM 528 N GLY A 103 11.748 15.579 0.285 1.00 0.00 N ATOM 529 CA GLY A 103 12.509 16.685 0.836 1.00 0.00 C ATOM 530 C GLY A 103 13.873 16.257 1.339 1.00 0.00 C ATOM 531 O GLY A 103 14.228 15.078 1.307 1.00 0.00 O ATOM 0 H GLY A 103 12.310 14.794 -0.043 1.00 0.00 H new ATOM 0 HA2 GLY A 103 12.631 17.454 0.073 1.00 0.00 H new ATOM 0 HA3 GLY A 103 11.948 17.135 1.655 1.00 0.00 H new ATOM 535 N PRO A 104 14.664 17.229 1.816 1.00 0.00 N ATOM 536 CA PRO A 104 16.010 16.971 2.336 1.00 0.00 C ATOM 537 C PRO A 104 15.985 16.209 3.657 1.00 0.00 C ATOM 538 O PRO A 104 14.921 15.975 4.229 1.00 0.00 O ATOM 539 CB PRO A 104 16.588 18.374 2.539 1.00 0.00 C ATOM 540 CG PRO A 104 15.398 19.249 2.732 1.00 0.00 C ATOM 541 CD PRO A 104 14.306 18.656 1.885 1.00 0.00 C ATOM 0 HA PRO A 104 16.595 16.348 1.659 1.00 0.00 H new ATOM 0 HB2 PRO A 104 17.249 18.408 3.405 1.00 0.00 H new ATOM 0 HB3 PRO A 104 17.175 18.689 1.676 1.00 0.00 H new ATOM 0 HG2 PRO A 104 15.104 19.282 3.781 1.00 0.00 H new ATOM 0 HG3 PRO A 104 15.614 20.274 2.429 1.00 0.00 H new ATOM 0 HD2 PRO A 104 13.324 18.803 2.335 1.00 0.00 H new ATOM 0 HD3 PRO A 104 14.274 19.111 0.895 1.00 0.00 H new ATOM 549 N SER A 105 17.164 15.826 4.136 1.00 0.00 N ATOM 550 CA SER A 105 17.277 15.088 5.389 1.00 0.00 C ATOM 551 C SER A 105 17.651 16.020 6.537 1.00 0.00 C ATOM 552 O SER A 105 17.017 16.008 7.592 1.00 0.00 O ATOM 553 CB SER A 105 18.320 13.976 5.258 1.00 0.00 C ATOM 554 OG SER A 105 18.684 13.467 6.530 1.00 0.00 O ATOM 0 H SER A 105 18.055 16.014 3.676 1.00 0.00 H new ATOM 0 HA SER A 105 16.307 14.642 5.608 1.00 0.00 H new ATOM 0 HB2 SER A 105 17.922 13.171 4.641 1.00 0.00 H new ATOM 0 HB3 SER A 105 19.204 14.360 4.750 1.00 0.00 H new ATOM 0 HG SER A 105 19.350 12.757 6.420 1.00 0.00 H new ATOM 560 N SER A 106 18.686 16.826 6.323 1.00 0.00 N ATOM 561 CA SER A 106 19.148 17.762 7.341 1.00 0.00 C ATOM 562 C SER A 106 18.930 19.204 6.892 1.00 0.00 C ATOM 563 O SER A 106 19.832 19.839 6.347 1.00 0.00 O ATOM 564 CB SER A 106 20.630 17.529 7.643 1.00 0.00 C ATOM 565 OG SER A 106 20.950 17.929 8.965 1.00 0.00 O ATOM 0 H SER A 106 19.220 16.850 5.454 1.00 0.00 H new ATOM 0 HA SER A 106 18.568 17.590 8.248 1.00 0.00 H new ATOM 0 HB2 SER A 106 20.870 16.474 7.511 1.00 0.00 H new ATOM 0 HB3 SER A 106 21.241 18.086 6.933 1.00 0.00 H new ATOM 0 HG SER A 106 21.902 17.768 9.134 1.00 0.00 H new ATOM 571 N GLY A 107 17.725 19.714 7.126 1.00 0.00 N ATOM 572 CA GLY A 107 17.409 21.077 6.739 1.00 0.00 C ATOM 573 C GLY A 107 18.145 22.103 7.577 1.00 0.00 C ATOM 574 O GLY A 107 19.347 22.283 7.384 1.00 0.00 O ATOM 0 H GLY A 107 16.962 19.208 7.576 1.00 0.00 H new ATOM 0 HA2 GLY A 107 17.662 21.221 5.689 1.00 0.00 H new ATOM 0 HA3 GLY A 107 16.335 21.238 6.833 1.00 0.00 H new TER 578 GLY A 107 HETATM 579 ZN ZN A 201 4.045 0.034 2.219 1.00 0.00 ZN