USER MOD reduce.3.24.130724 H: found=0, std=0, add=290, rem=0, adj=16 USER MOD reduce.3.24.130724 removed 288 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 29 HIS HE2 : A 29 HIS NE2 : A 201 ZNZN :(H bumps) USER MOD NoAdj-H: A 33 HIS HE2 : A 33 HIS NE2 : A 201 ZNZN :(H bumps) USER MOD Single : A 1 GLY N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 2 SER OG : rot 180:sc= -0.0715 USER MOD Single : A 3 SER OG : rot 180:sc= 0 USER MOD Single : A 5 SER OG : rot 180:sc= 0 USER MOD Single : A 6 SER OG : rot -54:sc= 0.118 USER MOD Single : A 9 LYS NZ :NH3+ 173:sc= -0.556 (180deg=-0.645) USER MOD Single : A 14 SER OG : rot 180:sc= 0 USER MOD Single : A 15 CYS SG : rot 180:sc= 0 USER MOD Single : A 18 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 21 SER OG : rot 180:sc=-0.00183 USER MOD Single : A 22 SER OG : rot 180:sc= 0 USER MOD Single : A 23 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 24 SER OG : rot 180:sc= 0 USER MOD Single : A 25 TYR OH : rot 180:sc= 0 USER MOD Single : A 30 GLN : amide:sc= -1.45 K(o=-1.5,f=-0.13) USER MOD Single : A 31 GLN : amide:sc= 0 K(o=0,f=-1.2) USER MOD Single : A 32 THR OG1 : rot 180:sc= 0 USER MOD Single : A 37 LYS NZ :NH3+ -160:sc= -0.0832 (180deg=-0.473) USER MOD Single : A 39 SER OG : rot 24:sc= 0.997 USER MOD Single : A 42 SER OG : rot 180:sc= 0 USER MOD Single : A 43 SER OG : rot 53:sc= 0.94 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -5.360 -21.084 -18.636 1.00 0.00 N ATOM 2 CA GLY A 1 -4.479 -19.945 -18.819 1.00 0.00 C ATOM 3 C GLY A 1 -3.035 -20.271 -18.496 1.00 0.00 C ATOM 4 O GLY A 1 -2.368 -20.982 -19.248 1.00 0.00 O ATOM 0 H1 GLY A 1 -6.336 -20.809 -18.870 1.00 0.00 H new ATOM 0 H2 GLY A 1 -5.059 -21.859 -19.261 1.00 0.00 H new ATOM 0 H3 GLY A 1 -5.317 -21.401 -17.646 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -4.548 -19.598 -19.850 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -4.814 -19.125 -18.184 1.00 0.00 H new ATOM 8 N SER A 2 -2.549 -19.750 -17.374 1.00 0.00 N ATOM 9 CA SER A 2 -1.172 -19.985 -16.955 1.00 0.00 C ATOM 10 C SER A 2 -1.124 -20.904 -15.738 1.00 0.00 C ATOM 11 O SER A 2 -2.115 -21.060 -15.025 1.00 0.00 O ATOM 12 CB SER A 2 -0.481 -18.658 -16.634 1.00 0.00 C ATOM 13 OG SER A 2 0.840 -18.872 -16.166 1.00 0.00 O ATOM 0 H SER A 2 -3.088 -19.162 -16.739 1.00 0.00 H new ATOM 0 HA SER A 2 -0.646 -20.471 -17.777 1.00 0.00 H new ATOM 0 HB2 SER A 2 -0.457 -18.031 -17.526 1.00 0.00 H new ATOM 0 HB3 SER A 2 -1.055 -18.118 -15.880 1.00 0.00 H new ATOM 0 HG SER A 2 1.261 -18.009 -15.969 1.00 0.00 H new ATOM 19 N SER A 3 0.036 -21.510 -15.508 1.00 0.00 N ATOM 20 CA SER A 3 0.214 -22.418 -14.380 1.00 0.00 C ATOM 21 C SER A 3 1.372 -21.965 -13.496 1.00 0.00 C ATOM 22 O SER A 3 2.538 -22.192 -13.816 1.00 0.00 O ATOM 23 CB SER A 3 0.465 -23.842 -14.879 1.00 0.00 C ATOM 24 OG SER A 3 0.283 -24.786 -13.839 1.00 0.00 O ATOM 0 H SER A 3 0.867 -21.389 -16.087 1.00 0.00 H new ATOM 0 HA SER A 3 -0.700 -22.405 -13.787 1.00 0.00 H new ATOM 0 HB2 SER A 3 -0.214 -24.067 -15.702 1.00 0.00 H new ATOM 0 HB3 SER A 3 1.479 -23.920 -15.272 1.00 0.00 H new ATOM 0 HG SER A 3 0.448 -25.688 -14.184 1.00 0.00 H new ATOM 30 N GLY A 4 1.040 -21.322 -12.381 1.00 0.00 N ATOM 31 CA GLY A 4 2.062 -20.846 -11.467 1.00 0.00 C ATOM 32 C GLY A 4 1.927 -19.367 -11.165 1.00 0.00 C ATOM 33 O GLY A 4 1.204 -18.649 -11.855 1.00 0.00 O ATOM 0 H GLY A 4 0.082 -21.122 -12.094 1.00 0.00 H new ATOM 0 HA2 GLY A 4 2.004 -21.410 -10.536 1.00 0.00 H new ATOM 0 HA3 GLY A 4 3.046 -21.038 -11.895 1.00 0.00 H new ATOM 37 N SER A 5 2.624 -18.909 -10.130 1.00 0.00 N ATOM 38 CA SER A 5 2.575 -17.507 -9.734 1.00 0.00 C ATOM 39 C SER A 5 3.439 -16.652 -10.656 1.00 0.00 C ATOM 40 O SER A 5 3.048 -15.552 -11.048 1.00 0.00 O ATOM 41 CB SER A 5 3.041 -17.346 -8.286 1.00 0.00 C ATOM 42 OG SER A 5 4.353 -17.852 -8.114 1.00 0.00 O ATOM 0 H SER A 5 3.230 -19.489 -9.550 1.00 0.00 H new ATOM 0 HA SER A 5 1.542 -17.169 -9.815 1.00 0.00 H new ATOM 0 HB2 SER A 5 3.015 -16.293 -8.007 1.00 0.00 H new ATOM 0 HB3 SER A 5 2.356 -17.870 -7.620 1.00 0.00 H new ATOM 0 HG SER A 5 4.629 -17.736 -7.181 1.00 0.00 H new ATOM 48 N SER A 6 4.615 -17.166 -10.999 1.00 0.00 N ATOM 49 CA SER A 6 5.538 -16.449 -11.872 1.00 0.00 C ATOM 50 C SER A 6 5.791 -15.037 -11.353 1.00 0.00 C ATOM 51 O SER A 6 5.813 -14.076 -12.120 1.00 0.00 O ATOM 52 CB SER A 6 4.983 -16.389 -13.296 1.00 0.00 C ATOM 53 OG SER A 6 5.992 -16.027 -14.222 1.00 0.00 O ATOM 0 H SER A 6 4.952 -18.076 -10.686 1.00 0.00 H new ATOM 0 HA SER A 6 6.485 -16.989 -11.881 1.00 0.00 H new ATOM 0 HB2 SER A 6 4.566 -17.359 -13.568 1.00 0.00 H new ATOM 0 HB3 SER A 6 4.167 -15.667 -13.342 1.00 0.00 H new ATOM 0 HG SER A 6 6.419 -15.194 -13.932 1.00 0.00 H new ATOM 59 N GLY A 7 5.980 -14.920 -10.042 1.00 0.00 N ATOM 60 CA GLY A 7 6.229 -13.623 -9.441 1.00 0.00 C ATOM 61 C GLY A 7 5.768 -13.554 -7.998 1.00 0.00 C ATOM 62 O GLY A 7 4.673 -14.007 -7.669 1.00 0.00 O ATOM 0 H GLY A 7 5.965 -15.701 -9.386 1.00 0.00 H new ATOM 0 HA2 GLY A 7 7.295 -13.402 -9.489 1.00 0.00 H new ATOM 0 HA3 GLY A 7 5.718 -12.854 -10.020 1.00 0.00 H new ATOM 66 N GLU A 8 6.606 -12.987 -7.137 1.00 0.00 N ATOM 67 CA GLU A 8 6.278 -12.863 -5.721 1.00 0.00 C ATOM 68 C GLU A 8 6.115 -11.398 -5.327 1.00 0.00 C ATOM 69 O GLU A 8 6.736 -10.512 -5.914 1.00 0.00 O ATOM 70 CB GLU A 8 7.365 -13.516 -4.864 1.00 0.00 C ATOM 71 CG GLU A 8 8.768 -13.026 -5.184 1.00 0.00 C ATOM 72 CD GLU A 8 9.841 -13.815 -4.458 1.00 0.00 C ATOM 73 OE1 GLU A 8 10.102 -14.968 -4.859 1.00 0.00 O ATOM 74 OE2 GLU A 8 10.418 -13.279 -3.489 1.00 0.00 O ATOM 0 H GLU A 8 7.517 -12.606 -7.394 1.00 0.00 H new ATOM 0 HA GLU A 8 5.332 -13.375 -5.547 1.00 0.00 H new ATOM 0 HB2 GLU A 8 7.152 -13.322 -3.813 1.00 0.00 H new ATOM 0 HB3 GLU A 8 7.326 -14.596 -5.003 1.00 0.00 H new ATOM 0 HG2 GLU A 8 8.936 -13.094 -6.259 1.00 0.00 H new ATOM 0 HG3 GLU A 8 8.851 -11.973 -4.915 1.00 0.00 H new ATOM 81 N LYS A 9 5.275 -11.151 -4.327 1.00 0.00 N ATOM 82 CA LYS A 9 5.029 -9.795 -3.851 1.00 0.00 C ATOM 83 C LYS A 9 5.415 -9.655 -2.382 1.00 0.00 C ATOM 84 O LYS A 9 4.566 -9.659 -1.490 1.00 0.00 O ATOM 85 CB LYS A 9 3.556 -9.426 -4.040 1.00 0.00 C ATOM 86 CG LYS A 9 3.099 -9.468 -5.488 1.00 0.00 C ATOM 87 CD LYS A 9 1.871 -8.602 -5.711 1.00 0.00 C ATOM 88 CE LYS A 9 1.364 -8.711 -7.141 1.00 0.00 C ATOM 89 NZ LYS A 9 2.361 -8.201 -8.123 1.00 0.00 N ATOM 0 H LYS A 9 4.753 -11.873 -3.830 1.00 0.00 H new ATOM 0 HA LYS A 9 5.646 -9.114 -4.437 1.00 0.00 H new ATOM 0 HB2 LYS A 9 2.941 -10.109 -3.454 1.00 0.00 H new ATOM 0 HB3 LYS A 9 3.387 -8.425 -3.643 1.00 0.00 H new ATOM 0 HG2 LYS A 9 3.907 -9.128 -6.135 1.00 0.00 H new ATOM 0 HG3 LYS A 9 2.876 -10.497 -5.770 1.00 0.00 H new ATOM 0 HD2 LYS A 9 1.083 -8.902 -5.021 1.00 0.00 H new ATOM 0 HD3 LYS A 9 2.112 -7.563 -5.488 1.00 0.00 H new ATOM 0 HE2 LYS A 9 1.132 -9.752 -7.366 1.00 0.00 H new ATOM 0 HE3 LYS A 9 0.435 -8.149 -7.241 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 2.030 -8.400 -9.089 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 2.475 -7.175 -8.001 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 3.275 -8.672 -7.966 1.00 0.00 H new ATOM 103 N PRO A 10 6.724 -9.528 -2.123 1.00 0.00 N ATOM 104 CA PRO A 10 7.252 -9.382 -0.763 1.00 0.00 C ATOM 105 C PRO A 10 6.898 -8.034 -0.145 1.00 0.00 C ATOM 106 O PRO A 10 7.308 -7.725 0.974 1.00 0.00 O ATOM 107 CB PRO A 10 8.766 -9.502 -0.954 1.00 0.00 C ATOM 108 CG PRO A 10 9.004 -9.078 -2.362 1.00 0.00 C ATOM 109 CD PRO A 10 7.792 -9.515 -3.137 1.00 0.00 C ATOM 0 HA PRO A 10 6.835 -10.125 -0.083 1.00 0.00 H new ATOM 0 HB2 PRO A 10 9.305 -8.866 -0.252 1.00 0.00 H new ATOM 0 HB3 PRO A 10 9.107 -10.523 -0.785 1.00 0.00 H new ATOM 0 HG2 PRO A 10 9.140 -7.998 -2.427 1.00 0.00 H new ATOM 0 HG3 PRO A 10 9.908 -9.538 -2.760 1.00 0.00 H new ATOM 0 HD2 PRO A 10 7.565 -8.826 -3.950 1.00 0.00 H new ATOM 0 HD3 PRO A 10 7.934 -10.499 -3.583 1.00 0.00 H new ATOM 117 N PHE A 11 6.134 -7.233 -0.881 1.00 0.00 N ATOM 118 CA PHE A 11 5.725 -5.917 -0.405 1.00 0.00 C ATOM 119 C PHE A 11 4.205 -5.816 -0.322 1.00 0.00 C ATOM 120 O PHE A 11 3.519 -5.756 -1.342 1.00 0.00 O ATOM 121 CB PHE A 11 6.270 -4.825 -1.329 1.00 0.00 C ATOM 122 CG PHE A 11 7.769 -4.734 -1.330 1.00 0.00 C ATOM 123 CD1 PHE A 11 8.526 -5.553 -2.152 1.00 0.00 C ATOM 124 CD2 PHE A 11 8.422 -3.829 -0.509 1.00 0.00 C ATOM 125 CE1 PHE A 11 9.906 -5.471 -2.156 1.00 0.00 C ATOM 126 CE2 PHE A 11 9.801 -3.742 -0.509 1.00 0.00 C ATOM 127 CZ PHE A 11 10.544 -4.565 -1.332 1.00 0.00 C ATOM 0 H PHE A 11 5.786 -7.473 -1.809 1.00 0.00 H new ATOM 0 HA PHE A 11 6.136 -5.777 0.595 1.00 0.00 H new ATOM 0 HB2 PHE A 11 5.925 -5.015 -2.345 1.00 0.00 H new ATOM 0 HB3 PHE A 11 5.856 -3.863 -1.026 1.00 0.00 H new ATOM 0 HD1 PHE A 11 8.032 -6.264 -2.797 1.00 0.00 H new ATOM 0 HD2 PHE A 11 7.847 -3.184 0.138 1.00 0.00 H new ATOM 0 HE1 PHE A 11 10.484 -6.114 -2.803 1.00 0.00 H new ATOM 0 HE2 PHE A 11 10.297 -3.031 0.134 1.00 0.00 H new ATOM 0 HZ PHE A 11 11.622 -4.500 -1.331 1.00 0.00 H new ATOM 137 N GLY A 12 3.685 -5.799 0.902 1.00 0.00 N ATOM 138 CA GLY A 12 2.250 -5.707 1.097 1.00 0.00 C ATOM 139 C GLY A 12 1.845 -4.447 1.837 1.00 0.00 C ATOM 140 O GLY A 12 2.442 -4.097 2.855 1.00 0.00 O ATOM 0 H GLY A 12 4.232 -5.847 1.762 1.00 0.00 H new ATOM 0 HA2 GLY A 12 1.752 -5.731 0.128 1.00 0.00 H new ATOM 0 HA3 GLY A 12 1.905 -6.578 1.654 1.00 0.00 H new ATOM 144 N CYS A 13 0.829 -3.762 1.323 1.00 0.00 N ATOM 145 CA CYS A 13 0.346 -2.532 1.940 1.00 0.00 C ATOM 146 C CYS A 13 0.031 -2.752 3.417 1.00 0.00 C ATOM 147 O CYS A 13 -0.218 -3.878 3.849 1.00 0.00 O ATOM 148 CB CYS A 13 -0.901 -2.027 1.212 1.00 0.00 C ATOM 149 SG CYS A 13 -1.429 -0.357 1.711 1.00 0.00 S ATOM 0 H CYS A 13 0.324 -4.038 0.481 1.00 0.00 H new ATOM 0 HA CYS A 13 1.133 -1.782 1.862 1.00 0.00 H new ATOM 0 HB2 CYS A 13 -0.708 -2.030 0.139 1.00 0.00 H new ATOM 0 HB3 CYS A 13 -1.720 -2.724 1.391 1.00 0.00 H new ATOM 154 N SER A 14 0.046 -1.669 4.187 1.00 0.00 N ATOM 155 CA SER A 14 -0.234 -1.743 5.616 1.00 0.00 C ATOM 156 C SER A 14 -1.696 -1.411 5.901 1.00 0.00 C ATOM 157 O SER A 14 -2.318 -2.004 6.784 1.00 0.00 O ATOM 158 CB SER A 14 0.677 -0.785 6.386 1.00 0.00 C ATOM 159 OG SER A 14 0.252 -0.647 7.731 1.00 0.00 O ATOM 0 H SER A 14 0.249 -0.730 3.845 1.00 0.00 H new ATOM 0 HA SER A 14 -0.040 -2.763 5.947 1.00 0.00 H new ATOM 0 HB2 SER A 14 1.702 -1.154 6.361 1.00 0.00 H new ATOM 0 HB3 SER A 14 0.678 0.191 5.900 1.00 0.00 H new ATOM 0 HG SER A 14 0.851 -0.031 8.202 1.00 0.00 H new ATOM 165 N CYS A 15 -2.238 -0.460 5.149 1.00 0.00 N ATOM 166 CA CYS A 15 -3.627 -0.048 5.320 1.00 0.00 C ATOM 167 C CYS A 15 -4.580 -1.128 4.819 1.00 0.00 C ATOM 168 O CYS A 15 -5.575 -1.444 5.472 1.00 0.00 O ATOM 169 CB CYS A 15 -3.886 1.263 4.577 1.00 0.00 C ATOM 170 SG CYS A 15 -3.375 2.740 5.486 1.00 0.00 S ATOM 0 H CYS A 15 -1.737 0.041 4.415 1.00 0.00 H new ATOM 0 HA CYS A 15 -3.807 0.104 6.384 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -3.361 1.237 3.622 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -4.950 1.337 4.353 1.00 0.00 H new ATOM 0 HG CYS A 15 -3.633 3.798 4.775 1.00 0.00 H new ATOM 176 N CYS A 16 -4.271 -1.689 3.655 1.00 0.00 N ATOM 177 CA CYS A 16 -5.100 -2.732 3.064 1.00 0.00 C ATOM 178 C CYS A 16 -4.366 -4.070 3.052 1.00 0.00 C ATOM 179 O CYS A 16 -3.263 -4.188 3.584 1.00 0.00 O ATOM 180 CB CYS A 16 -5.503 -2.346 1.639 1.00 0.00 C ATOM 181 SG CYS A 16 -4.094 -2.079 0.515 1.00 0.00 S ATOM 0 H CYS A 16 -3.451 -1.438 3.102 1.00 0.00 H new ATOM 0 HA CYS A 16 -5.998 -2.836 3.673 1.00 0.00 H new ATOM 0 HB2 CYS A 16 -6.139 -3.130 1.228 1.00 0.00 H new ATOM 0 HB3 CYS A 16 -6.102 -1.436 1.676 1.00 0.00 H new ATOM 186 N GLU A 17 -4.987 -5.074 2.441 1.00 0.00 N ATOM 187 CA GLU A 17 -4.392 -6.403 2.361 1.00 0.00 C ATOM 188 C GLU A 17 -3.887 -6.689 0.950 1.00 0.00 C ATOM 189 O GLU A 17 -3.810 -7.843 0.527 1.00 0.00 O ATOM 190 CB GLU A 17 -5.410 -7.468 2.775 1.00 0.00 C ATOM 191 CG GLU A 17 -6.477 -7.731 1.725 1.00 0.00 C ATOM 192 CD GLU A 17 -7.700 -6.853 1.903 1.00 0.00 C ATOM 193 OE1 GLU A 17 -7.572 -5.777 2.523 1.00 0.00 O ATOM 194 OE2 GLU A 17 -8.785 -7.242 1.423 1.00 0.00 O ATOM 0 H GLU A 17 -5.901 -4.993 1.995 1.00 0.00 H new ATOM 0 HA GLU A 17 -3.544 -6.435 3.046 1.00 0.00 H new ATOM 0 HB2 GLU A 17 -4.884 -8.399 2.987 1.00 0.00 H new ATOM 0 HB3 GLU A 17 -5.893 -7.157 3.701 1.00 0.00 H new ATOM 0 HG2 GLU A 17 -6.055 -7.563 0.734 1.00 0.00 H new ATOM 0 HG3 GLU A 17 -6.776 -8.778 1.771 1.00 0.00 H new ATOM 201 N LYS A 18 -3.544 -5.630 0.225 1.00 0.00 N ATOM 202 CA LYS A 18 -3.046 -5.764 -1.139 1.00 0.00 C ATOM 203 C LYS A 18 -1.535 -5.970 -1.148 1.00 0.00 C ATOM 204 O LYS A 18 -0.863 -5.750 -0.141 1.00 0.00 O ATOM 205 CB LYS A 18 -3.407 -4.524 -1.960 1.00 0.00 C ATOM 206 CG LYS A 18 -4.859 -4.491 -2.405 1.00 0.00 C ATOM 207 CD LYS A 18 -5.236 -3.135 -2.978 1.00 0.00 C ATOM 208 CE LYS A 18 -6.499 -3.218 -3.821 1.00 0.00 C ATOM 209 NZ LYS A 18 -7.151 -1.888 -3.976 1.00 0.00 N ATOM 0 H LYS A 18 -3.602 -4.668 0.560 1.00 0.00 H new ATOM 0 HA LYS A 18 -3.517 -6.639 -1.587 1.00 0.00 H new ATOM 0 HB2 LYS A 18 -3.197 -3.633 -1.368 1.00 0.00 H new ATOM 0 HB3 LYS A 18 -2.765 -4.481 -2.840 1.00 0.00 H new ATOM 0 HG2 LYS A 18 -5.028 -5.264 -3.155 1.00 0.00 H new ATOM 0 HG3 LYS A 18 -5.505 -4.722 -1.558 1.00 0.00 H new ATOM 0 HD2 LYS A 18 -5.386 -2.424 -2.165 1.00 0.00 H new ATOM 0 HD3 LYS A 18 -4.415 -2.755 -3.587 1.00 0.00 H new ATOM 0 HE2 LYS A 18 -6.253 -3.619 -4.804 1.00 0.00 H new ATOM 0 HE3 LYS A 18 -7.199 -3.914 -3.359 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 -8.008 -1.987 -4.557 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 -7.408 -1.516 -3.039 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 -6.492 -1.230 -4.440 1.00 0.00 H new ATOM 223 N ALA A 19 -1.006 -6.392 -2.292 1.00 0.00 N ATOM 224 CA ALA A 19 0.426 -6.624 -2.433 1.00 0.00 C ATOM 225 C ALA A 19 0.930 -6.140 -3.788 1.00 0.00 C ATOM 226 O ALA A 19 0.175 -6.084 -4.759 1.00 0.00 O ATOM 227 CB ALA A 19 0.742 -8.100 -2.246 1.00 0.00 C ATOM 0 H ALA A 19 -1.548 -6.580 -3.135 1.00 0.00 H new ATOM 0 HA ALA A 19 0.940 -6.053 -1.659 1.00 0.00 H new ATOM 0 HB1 ALA A 19 1.815 -8.259 -2.354 1.00 0.00 H new ATOM 0 HB2 ALA A 19 0.427 -8.417 -1.252 1.00 0.00 H new ATOM 0 HB3 ALA A 19 0.211 -8.684 -2.998 1.00 0.00 H new ATOM 233 N PHE A 20 2.211 -5.790 -3.847 1.00 0.00 N ATOM 234 CA PHE A 20 2.816 -5.308 -5.083 1.00 0.00 C ATOM 235 C PHE A 20 4.193 -5.931 -5.294 1.00 0.00 C ATOM 236 O PHE A 20 4.978 -6.060 -4.355 1.00 0.00 O ATOM 237 CB PHE A 20 2.932 -3.783 -5.059 1.00 0.00 C ATOM 238 CG PHE A 20 1.608 -3.082 -4.953 1.00 0.00 C ATOM 239 CD1 PHE A 20 0.833 -3.206 -3.810 1.00 0.00 C ATOM 240 CD2 PHE A 20 1.137 -2.299 -5.995 1.00 0.00 C ATOM 241 CE1 PHE A 20 -0.386 -2.563 -3.710 1.00 0.00 C ATOM 242 CE2 PHE A 20 -0.081 -1.653 -5.900 1.00 0.00 C ATOM 243 CZ PHE A 20 -0.843 -1.785 -4.756 1.00 0.00 C ATOM 0 H PHE A 20 2.850 -5.831 -3.053 1.00 0.00 H new ATOM 0 HA PHE A 20 2.172 -5.603 -5.912 1.00 0.00 H new ATOM 0 HB2 PHE A 20 3.559 -3.488 -4.217 1.00 0.00 H new ATOM 0 HB3 PHE A 20 3.438 -3.451 -5.965 1.00 0.00 H new ATOM 0 HD1 PHE A 20 1.186 -3.812 -2.989 1.00 0.00 H new ATOM 0 HD2 PHE A 20 1.729 -2.192 -6.892 1.00 0.00 H new ATOM 0 HE1 PHE A 20 -0.981 -2.669 -2.815 1.00 0.00 H new ATOM 0 HE2 PHE A 20 -0.436 -1.046 -6.719 1.00 0.00 H new ATOM 0 HZ PHE A 20 -1.795 -1.281 -4.679 1.00 0.00 H new ATOM 253 N SER A 21 4.478 -6.317 -6.534 1.00 0.00 N ATOM 254 CA SER A 21 5.757 -6.931 -6.868 1.00 0.00 C ATOM 255 C SER A 21 6.917 -6.050 -6.413 1.00 0.00 C ATOM 256 O SER A 21 7.856 -6.523 -5.772 1.00 0.00 O ATOM 257 CB SER A 21 5.850 -7.178 -8.375 1.00 0.00 C ATOM 258 OG SER A 21 5.584 -5.992 -9.104 1.00 0.00 O ATOM 0 H SER A 21 3.840 -6.215 -7.323 1.00 0.00 H new ATOM 0 HA SER A 21 5.822 -7.886 -6.346 1.00 0.00 H new ATOM 0 HB2 SER A 21 6.845 -7.547 -8.625 1.00 0.00 H new ATOM 0 HB3 SER A 21 5.140 -7.953 -8.664 1.00 0.00 H new ATOM 0 HG SER A 21 5.651 -6.176 -10.064 1.00 0.00 H new ATOM 264 N SER A 22 6.845 -4.767 -6.750 1.00 0.00 N ATOM 265 CA SER A 22 7.890 -3.819 -6.380 1.00 0.00 C ATOM 266 C SER A 22 7.368 -2.799 -5.373 1.00 0.00 C ATOM 267 O SER A 22 6.192 -2.435 -5.393 1.00 0.00 O ATOM 268 CB SER A 22 8.419 -3.101 -7.623 1.00 0.00 C ATOM 269 OG SER A 22 9.200 -1.973 -7.266 1.00 0.00 O ATOM 0 H SER A 22 6.074 -4.359 -7.279 1.00 0.00 H new ATOM 0 HA SER A 22 8.704 -4.376 -5.916 1.00 0.00 H new ATOM 0 HB2 SER A 22 9.020 -3.790 -8.217 1.00 0.00 H new ATOM 0 HB3 SER A 22 7.584 -2.786 -8.248 1.00 0.00 H new ATOM 0 HG SER A 22 9.528 -1.532 -8.077 1.00 0.00 H new ATOM 275 N LYS A 23 8.250 -2.342 -4.491 1.00 0.00 N ATOM 276 CA LYS A 23 7.881 -1.363 -3.475 1.00 0.00 C ATOM 277 C LYS A 23 7.370 -0.078 -4.119 1.00 0.00 C ATOM 278 O LYS A 23 6.305 0.425 -3.761 1.00 0.00 O ATOM 279 CB LYS A 23 9.080 -1.054 -2.576 1.00 0.00 C ATOM 280 CG LYS A 23 8.843 0.105 -1.623 1.00 0.00 C ATOM 281 CD LYS A 23 8.180 -0.358 -0.337 1.00 0.00 C ATOM 282 CE LYS A 23 8.414 0.628 0.797 1.00 0.00 C ATOM 283 NZ LYS A 23 7.302 0.609 1.787 1.00 0.00 N ATOM 0 H LYS A 23 9.227 -2.634 -4.459 1.00 0.00 H new ATOM 0 HA LYS A 23 7.081 -1.788 -2.869 1.00 0.00 H new ATOM 0 HB2 LYS A 23 9.329 -1.944 -1.998 1.00 0.00 H new ATOM 0 HB3 LYS A 23 9.944 -0.828 -3.201 1.00 0.00 H new ATOM 0 HG2 LYS A 23 9.793 0.587 -1.391 1.00 0.00 H new ATOM 0 HG3 LYS A 23 8.216 0.854 -2.108 1.00 0.00 H new ATOM 0 HD2 LYS A 23 7.109 -0.478 -0.501 1.00 0.00 H new ATOM 0 HD3 LYS A 23 8.571 -1.336 -0.057 1.00 0.00 H new ATOM 0 HE2 LYS A 23 9.351 0.388 1.299 1.00 0.00 H new ATOM 0 HE3 LYS A 23 8.519 1.633 0.388 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 7.499 1.295 2.544 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 6.411 0.863 1.314 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 7.218 -0.343 2.196 1.00 0.00 H new ATOM 297 N SER A 24 8.135 0.447 -5.070 1.00 0.00 N ATOM 298 CA SER A 24 7.759 1.675 -5.762 1.00 0.00 C ATOM 299 C SER A 24 6.263 1.695 -6.059 1.00 0.00 C ATOM 300 O SER A 24 5.547 2.602 -5.636 1.00 0.00 O ATOM 301 CB SER A 24 8.552 1.815 -7.063 1.00 0.00 C ATOM 302 OG SER A 24 7.926 2.731 -7.945 1.00 0.00 O ATOM 0 H SER A 24 9.019 0.042 -5.379 1.00 0.00 H new ATOM 0 HA SER A 24 7.993 2.517 -5.110 1.00 0.00 H new ATOM 0 HB2 SER A 24 9.564 2.153 -6.841 1.00 0.00 H new ATOM 0 HB3 SER A 24 8.639 0.842 -7.546 1.00 0.00 H new ATOM 0 HG SER A 24 8.453 2.804 -8.768 1.00 0.00 H new ATOM 308 N TYR A 25 5.799 0.689 -6.791 1.00 0.00 N ATOM 309 CA TYR A 25 4.388 0.591 -7.149 1.00 0.00 C ATOM 310 C TYR A 25 3.504 0.694 -5.910 1.00 0.00 C ATOM 311 O TYR A 25 2.524 1.441 -5.892 1.00 0.00 O ATOM 312 CB TYR A 25 4.115 -0.727 -7.876 1.00 0.00 C ATOM 313 CG TYR A 25 4.486 -0.698 -9.341 1.00 0.00 C ATOM 314 CD1 TYR A 25 3.942 0.252 -10.197 1.00 0.00 C ATOM 315 CD2 TYR A 25 5.380 -1.621 -9.870 1.00 0.00 C ATOM 316 CE1 TYR A 25 4.278 0.282 -11.537 1.00 0.00 C ATOM 317 CE2 TYR A 25 5.722 -1.598 -11.208 1.00 0.00 C ATOM 318 CZ TYR A 25 5.168 -0.645 -12.038 1.00 0.00 C ATOM 319 OH TYR A 25 5.506 -0.619 -13.371 1.00 0.00 O ATOM 0 H TYR A 25 6.379 -0.070 -7.148 1.00 0.00 H new ATOM 0 HA TYR A 25 4.149 1.421 -7.814 1.00 0.00 H new ATOM 0 HB2 TYR A 25 4.671 -1.525 -7.385 1.00 0.00 H new ATOM 0 HB3 TYR A 25 3.057 -0.971 -7.782 1.00 0.00 H new ATOM 0 HD1 TYR A 25 3.245 0.979 -9.808 1.00 0.00 H new ATOM 0 HD2 TYR A 25 5.815 -2.369 -9.224 1.00 0.00 H new ATOM 0 HE1 TYR A 25 3.846 1.027 -12.188 1.00 0.00 H new ATOM 0 HE2 TYR A 25 6.419 -2.322 -11.603 1.00 0.00 H new ATOM 0 HH TYR A 25 6.144 -1.338 -13.561 1.00 0.00 H new ATOM 329 N LEU A 26 3.857 -0.060 -4.875 1.00 0.00 N ATOM 330 CA LEU A 26 3.096 -0.055 -3.630 1.00 0.00 C ATOM 331 C LEU A 26 2.943 1.364 -3.092 1.00 0.00 C ATOM 332 O LEU A 26 1.846 1.784 -2.722 1.00 0.00 O ATOM 333 CB LEU A 26 3.783 -0.937 -2.586 1.00 0.00 C ATOM 334 CG LEU A 26 3.165 -0.927 -1.187 1.00 0.00 C ATOM 335 CD1 LEU A 26 1.735 -1.441 -1.233 1.00 0.00 C ATOM 336 CD2 LEU A 26 4.003 -1.761 -0.228 1.00 0.00 C ATOM 0 H LEU A 26 4.665 -0.683 -4.873 1.00 0.00 H new ATOM 0 HA LEU A 26 2.103 -0.455 -3.838 1.00 0.00 H new ATOM 0 HB2 LEU A 26 3.786 -1.964 -2.952 1.00 0.00 H new ATOM 0 HB3 LEU A 26 4.824 -0.624 -2.504 1.00 0.00 H new ATOM 0 HG LEU A 26 3.149 0.101 -0.824 1.00 0.00 H new ATOM 0 HD11 LEU A 26 1.311 -1.427 -0.229 1.00 0.00 H new ATOM 0 HD12 LEU A 26 1.140 -0.804 -1.887 1.00 0.00 H new ATOM 0 HD13 LEU A 26 1.727 -2.462 -1.616 1.00 0.00 H new ATOM 0 HD21 LEU A 26 3.549 -1.743 0.763 1.00 0.00 H new ATOM 0 HD22 LEU A 26 4.051 -2.789 -0.586 1.00 0.00 H new ATOM 0 HD23 LEU A 26 5.011 -1.349 -0.173 1.00 0.00 H new ATOM 348 N LEU A 27 4.049 2.099 -3.053 1.00 0.00 N ATOM 349 CA LEU A 27 4.038 3.473 -2.562 1.00 0.00 C ATOM 350 C LEU A 27 2.987 4.303 -3.291 1.00 0.00 C ATOM 351 O LEU A 27 2.125 4.920 -2.666 1.00 0.00 O ATOM 352 CB LEU A 27 5.419 4.109 -2.737 1.00 0.00 C ATOM 353 CG LEU A 27 6.499 3.648 -1.757 1.00 0.00 C ATOM 354 CD1 LEU A 27 7.847 4.244 -2.131 1.00 0.00 C ATOM 355 CD2 LEU A 27 6.123 4.026 -0.332 1.00 0.00 C ATOM 0 H LEU A 27 4.965 1.767 -3.355 1.00 0.00 H new ATOM 0 HA LEU A 27 3.786 3.452 -1.502 1.00 0.00 H new ATOM 0 HB2 LEU A 27 5.765 3.905 -3.750 1.00 0.00 H new ATOM 0 HB3 LEU A 27 5.313 5.190 -2.648 1.00 0.00 H new ATOM 0 HG LEU A 27 6.576 2.562 -1.815 1.00 0.00 H new ATOM 0 HD11 LEU A 27 8.604 3.905 -1.423 1.00 0.00 H new ATOM 0 HD12 LEU A 27 8.121 3.923 -3.136 1.00 0.00 H new ATOM 0 HD13 LEU A 27 7.784 5.332 -2.102 1.00 0.00 H new ATOM 0 HD21 LEU A 27 6.903 3.690 0.351 1.00 0.00 H new ATOM 0 HD22 LEU A 27 6.018 5.108 -0.258 1.00 0.00 H new ATOM 0 HD23 LEU A 27 5.179 3.551 -0.067 1.00 0.00 H new ATOM 367 N VAL A 28 3.064 4.312 -4.618 1.00 0.00 N ATOM 368 CA VAL A 28 2.117 5.064 -5.434 1.00 0.00 C ATOM 369 C VAL A 28 0.681 4.657 -5.124 1.00 0.00 C ATOM 370 O VAL A 28 -0.223 5.494 -5.106 1.00 0.00 O ATOM 371 CB VAL A 28 2.384 4.858 -6.937 1.00 0.00 C ATOM 372 CG1 VAL A 28 1.347 5.597 -7.769 1.00 0.00 C ATOM 373 CG2 VAL A 28 3.791 5.314 -7.295 1.00 0.00 C ATOM 0 H VAL A 28 3.772 3.807 -5.151 1.00 0.00 H new ATOM 0 HA VAL A 28 2.254 6.117 -5.189 1.00 0.00 H new ATOM 0 HB VAL A 28 2.304 3.794 -7.161 1.00 0.00 H new ATOM 0 HG11 VAL A 28 1.551 5.440 -8.828 1.00 0.00 H new ATOM 0 HG12 VAL A 28 0.353 5.218 -7.531 1.00 0.00 H new ATOM 0 HG13 VAL A 28 1.393 6.663 -7.545 1.00 0.00 H new ATOM 0 HG21 VAL A 28 3.963 5.161 -8.360 1.00 0.00 H new ATOM 0 HG22 VAL A 28 3.902 6.372 -7.057 1.00 0.00 H new ATOM 0 HG23 VAL A 28 4.517 4.736 -6.724 1.00 0.00 H new ATOM 383 N HIS A 29 0.477 3.367 -4.879 1.00 0.00 N ATOM 384 CA HIS A 29 -0.851 2.848 -4.568 1.00 0.00 C ATOM 385 C HIS A 29 -1.407 3.502 -3.307 1.00 0.00 C ATOM 386 O HIS A 29 -2.512 4.045 -3.314 1.00 0.00 O ATOM 387 CB HIS A 29 -0.800 1.330 -4.390 1.00 0.00 C ATOM 388 CG HIS A 29 -1.855 0.799 -3.470 1.00 0.00 C ATOM 389 ND1 HIS A 29 -3.133 0.493 -3.887 1.00 0.00 N ATOM 390 CD2 HIS A 29 -1.816 0.519 -2.146 1.00 0.00 C ATOM 391 CE1 HIS A 29 -3.835 0.049 -2.860 1.00 0.00 C ATOM 392 NE2 HIS A 29 -3.058 0.054 -1.791 1.00 0.00 N ATOM 0 H HIS A 29 1.214 2.662 -4.890 1.00 0.00 H new ATOM 0 HA HIS A 29 -1.512 3.086 -5.401 1.00 0.00 H new ATOM 0 HB2 HIS A 29 -0.907 0.854 -5.365 1.00 0.00 H new ATOM 0 HB3 HIS A 29 0.181 1.050 -4.005 1.00 0.00 H new ATOM 0 HD1 HIS A 29 -3.482 0.594 -4.840 1.00 0.00 H new ATOM 0 HD2 HIS A 29 -0.966 0.639 -1.491 1.00 0.00 H new ATOM 0 HE1 HIS A 29 -4.868 -0.265 -2.889 1.00 0.00 H new ATOM 400 N GLN A 30 -0.636 3.444 -2.226 1.00 0.00 N ATOM 401 CA GLN A 30 -1.053 4.029 -0.958 1.00 0.00 C ATOM 402 C GLN A 30 -1.819 5.328 -1.183 1.00 0.00 C ATOM 403 O GLN A 30 -2.819 5.593 -0.517 1.00 0.00 O ATOM 404 CB GLN A 30 0.163 4.288 -0.066 1.00 0.00 C ATOM 405 CG GLN A 30 0.515 3.117 0.837 1.00 0.00 C ATOM 406 CD GLN A 30 1.999 3.037 1.136 1.00 0.00 C ATOM 407 OE1 GLN A 30 2.503 3.722 2.026 1.00 0.00 O ATOM 408 NE2 GLN A 30 2.709 2.196 0.391 1.00 0.00 N ATOM 0 H GLN A 30 0.281 2.998 -2.203 1.00 0.00 H new ATOM 0 HA GLN A 30 -1.715 3.320 -0.461 1.00 0.00 H new ATOM 0 HB2 GLN A 30 1.022 4.522 -0.695 1.00 0.00 H new ATOM 0 HB3 GLN A 30 -0.029 5.166 0.550 1.00 0.00 H new ATOM 0 HG2 GLN A 30 -0.036 3.206 1.773 1.00 0.00 H new ATOM 0 HG3 GLN A 30 0.193 2.189 0.365 1.00 0.00 H new ATOM 0 HE21 GLN A 30 2.250 1.647 -0.336 1.00 0.00 H new ATOM 0 HE22 GLN A 30 3.712 2.099 0.547 1.00 0.00 H new ATOM 417 N GLN A 31 -1.341 6.135 -2.126 1.00 0.00 N ATOM 418 CA GLN A 31 -1.981 7.407 -2.438 1.00 0.00 C ATOM 419 C GLN A 31 -3.500 7.278 -2.396 1.00 0.00 C ATOM 420 O GLN A 31 -4.190 8.113 -1.811 1.00 0.00 O ATOM 421 CB GLN A 31 -1.537 7.901 -3.816 1.00 0.00 C ATOM 422 CG GLN A 31 -0.068 8.286 -3.880 1.00 0.00 C ATOM 423 CD GLN A 31 0.282 9.046 -5.144 1.00 0.00 C ATOM 424 OE1 GLN A 31 -0.581 9.311 -5.982 1.00 0.00 O ATOM 425 NE2 GLN A 31 1.553 9.400 -5.290 1.00 0.00 N ATOM 0 H GLN A 31 -0.514 5.930 -2.686 1.00 0.00 H new ATOM 0 HA GLN A 31 -1.676 8.133 -1.684 1.00 0.00 H new ATOM 0 HB2 GLN A 31 -1.732 7.121 -4.552 1.00 0.00 H new ATOM 0 HB3 GLN A 31 -2.142 8.763 -4.096 1.00 0.00 H new ATOM 0 HG2 GLN A 31 0.182 8.897 -3.013 1.00 0.00 H new ATOM 0 HG3 GLN A 31 0.543 7.385 -3.822 1.00 0.00 H new ATOM 0 HE21 GLN A 31 2.235 9.160 -4.571 1.00 0.00 H new ATOM 0 HE22 GLN A 31 1.847 9.912 -6.121 1.00 0.00 H new ATOM 434 N THR A 32 -4.017 6.224 -3.021 1.00 0.00 N ATOM 435 CA THR A 32 -5.454 5.985 -3.057 1.00 0.00 C ATOM 436 C THR A 32 -6.099 6.310 -1.715 1.00 0.00 C ATOM 437 O THR A 32 -7.135 6.974 -1.657 1.00 0.00 O ATOM 438 CB THR A 32 -5.772 4.524 -3.426 1.00 0.00 C ATOM 439 OG1 THR A 32 -7.180 4.366 -3.633 1.00 0.00 O ATOM 440 CG2 THR A 32 -5.305 3.576 -2.332 1.00 0.00 C ATOM 0 H THR A 32 -3.461 5.522 -3.509 1.00 0.00 H new ATOM 0 HA THR A 32 -5.864 6.643 -3.823 1.00 0.00 H new ATOM 0 HB THR A 32 -5.241 4.281 -4.346 1.00 0.00 H new ATOM 0 HG1 THR A 32 -7.374 3.435 -3.869 1.00 0.00 H new ATOM 0 HG21 THR A 32 -5.540 2.550 -2.615 1.00 0.00 H new ATOM 0 HG22 THR A 32 -4.228 3.678 -2.198 1.00 0.00 H new ATOM 0 HG23 THR A 32 -5.812 3.820 -1.398 1.00 0.00 H new ATOM 448 N HIS A 33 -5.480 5.839 -0.637 1.00 0.00 N ATOM 449 CA HIS A 33 -5.994 6.081 0.707 1.00 0.00 C ATOM 450 C HIS A 33 -6.077 7.577 0.996 1.00 0.00 C ATOM 451 O HIS A 33 -7.014 8.043 1.642 1.00 0.00 O ATOM 452 CB HIS A 33 -5.106 5.397 1.746 1.00 0.00 C ATOM 453 CG HIS A 33 -5.155 3.902 1.686 1.00 0.00 C ATOM 454 ND1 HIS A 33 -6.197 3.161 2.203 1.00 0.00 N ATOM 455 CD2 HIS A 33 -4.283 3.008 1.163 1.00 0.00 C ATOM 456 CE1 HIS A 33 -5.963 1.876 2.002 1.00 0.00 C ATOM 457 NE2 HIS A 33 -4.808 1.756 1.373 1.00 0.00 N ATOM 0 H HIS A 33 -4.622 5.288 -0.668 1.00 0.00 H new ATOM 0 HA HIS A 33 -6.998 5.662 0.766 1.00 0.00 H new ATOM 0 HB2 HIS A 33 -4.076 5.724 1.603 1.00 0.00 H new ATOM 0 HB3 HIS A 33 -5.409 5.722 2.741 1.00 0.00 H new ATOM 0 HD1 HIS A 33 -7.020 3.545 2.668 1.00 0.00 H new ATOM 0 HD2 HIS A 33 -3.349 3.237 0.672 1.00 0.00 H new ATOM 0 HE1 HIS A 33 -6.607 1.062 2.301 1.00 0.00 H new ATOM 465 N ALA A 34 -5.089 8.323 0.512 1.00 0.00 N ATOM 466 CA ALA A 34 -5.051 9.766 0.718 1.00 0.00 C ATOM 467 C ALA A 34 -6.247 10.446 0.060 1.00 0.00 C ATOM 468 O ALA A 34 -6.824 11.379 0.617 1.00 0.00 O ATOM 469 CB ALA A 34 -3.751 10.342 0.176 1.00 0.00 C ATOM 0 H ALA A 34 -4.305 7.952 -0.025 1.00 0.00 H new ATOM 0 HA ALA A 34 -5.102 9.957 1.790 1.00 0.00 H new ATOM 0 HB1 ALA A 34 -3.736 11.420 0.336 1.00 0.00 H new ATOM 0 HB2 ALA A 34 -2.907 9.886 0.694 1.00 0.00 H new ATOM 0 HB3 ALA A 34 -3.677 10.133 -0.891 1.00 0.00 H new ATOM 475 N GLU A 35 -6.613 9.971 -1.127 1.00 0.00 N ATOM 476 CA GLU A 35 -7.740 10.536 -1.859 1.00 0.00 C ATOM 477 C GLU A 35 -9.057 9.925 -1.387 1.00 0.00 C ATOM 478 O GLU A 35 -9.915 10.620 -0.845 1.00 0.00 O ATOM 479 CB GLU A 35 -7.568 10.304 -3.362 1.00 0.00 C ATOM 480 CG GLU A 35 -8.387 11.252 -4.222 1.00 0.00 C ATOM 481 CD GLU A 35 -7.997 12.704 -4.026 1.00 0.00 C ATOM 482 OE1 GLU A 35 -6.794 12.971 -3.820 1.00 0.00 O ATOM 483 OE2 GLU A 35 -8.892 13.572 -4.077 1.00 0.00 O ATOM 0 H GLU A 35 -6.146 9.198 -1.601 1.00 0.00 H new ATOM 0 HA GLU A 35 -7.766 11.608 -1.664 1.00 0.00 H new ATOM 0 HB2 GLU A 35 -6.514 10.412 -3.619 1.00 0.00 H new ATOM 0 HB3 GLU A 35 -7.850 9.278 -3.597 1.00 0.00 H new ATOM 0 HG2 GLU A 35 -8.261 10.985 -5.271 1.00 0.00 H new ATOM 0 HG3 GLU A 35 -9.444 11.129 -3.986 1.00 0.00 H new ATOM 490 N GLU A 36 -9.207 8.622 -1.599 1.00 0.00 N ATOM 491 CA GLU A 36 -10.419 7.918 -1.197 1.00 0.00 C ATOM 492 C GLU A 36 -11.652 8.790 -1.416 1.00 0.00 C ATOM 493 O GLU A 36 -12.600 8.753 -0.630 1.00 0.00 O ATOM 494 CB GLU A 36 -10.330 7.501 0.273 1.00 0.00 C ATOM 495 CG GLU A 36 -9.525 6.233 0.498 1.00 0.00 C ATOM 496 CD GLU A 36 -10.333 4.976 0.243 1.00 0.00 C ATOM 497 OE1 GLU A 36 -11.323 5.050 -0.514 1.00 0.00 O ATOM 498 OE2 GLU A 36 -9.976 3.917 0.802 1.00 0.00 O ATOM 0 H GLU A 36 -8.505 8.033 -2.046 1.00 0.00 H new ATOM 0 HA GLU A 36 -10.512 7.025 -1.815 1.00 0.00 H new ATOM 0 HB2 GLU A 36 -9.881 8.313 0.846 1.00 0.00 H new ATOM 0 HB3 GLU A 36 -11.338 7.355 0.662 1.00 0.00 H new ATOM 0 HG2 GLU A 36 -8.654 6.239 -0.157 1.00 0.00 H new ATOM 0 HG3 GLU A 36 -9.154 6.220 1.523 1.00 0.00 H new ATOM 505 N LYS A 37 -11.633 9.574 -2.488 1.00 0.00 N ATOM 506 CA LYS A 37 -12.748 10.455 -2.813 1.00 0.00 C ATOM 507 C LYS A 37 -14.071 9.697 -2.769 1.00 0.00 C ATOM 508 O LYS A 37 -14.139 8.502 -3.055 1.00 0.00 O ATOM 509 CB LYS A 37 -12.549 11.074 -4.198 1.00 0.00 C ATOM 510 CG LYS A 37 -12.709 10.082 -5.337 1.00 0.00 C ATOM 511 CD LYS A 37 -12.129 10.623 -6.633 1.00 0.00 C ATOM 512 CE LYS A 37 -13.000 11.724 -7.217 1.00 0.00 C ATOM 513 NZ LYS A 37 -14.359 11.228 -7.571 1.00 0.00 N ATOM 0 H LYS A 37 -10.856 9.617 -3.148 1.00 0.00 H new ATOM 0 HA LYS A 37 -12.780 11.250 -2.068 1.00 0.00 H new ATOM 0 HB2 LYS A 37 -13.265 11.885 -4.330 1.00 0.00 H new ATOM 0 HB3 LYS A 37 -11.554 11.516 -4.250 1.00 0.00 H new ATOM 0 HG2 LYS A 37 -12.213 9.146 -5.078 1.00 0.00 H new ATOM 0 HG3 LYS A 37 -13.766 9.855 -5.477 1.00 0.00 H new ATOM 0 HD2 LYS A 37 -11.126 11.009 -6.451 1.00 0.00 H new ATOM 0 HD3 LYS A 37 -12.032 9.813 -7.356 1.00 0.00 H new ATOM 0 HE2 LYS A 37 -13.087 12.538 -6.498 1.00 0.00 H new ATOM 0 HE3 LYS A 37 -12.520 12.134 -8.106 1.00 0.00 H new ATOM 0 HZ1 LYS A 37 -14.798 11.877 -8.255 1.00 0.00 H new ATOM 0 HZ2 LYS A 37 -14.284 10.280 -7.992 1.00 0.00 H new ATOM 0 HZ3 LYS A 37 -14.945 11.180 -6.713 1.00 0.00 H new ATOM 527 N PRO A 38 -15.149 10.407 -2.404 1.00 0.00 N ATOM 528 CA PRO A 38 -16.490 9.822 -2.317 1.00 0.00 C ATOM 529 C PRO A 38 -17.061 9.474 -3.687 1.00 0.00 C ATOM 530 O PRO A 38 -17.807 10.257 -4.275 1.00 0.00 O ATOM 531 CB PRO A 38 -17.317 10.928 -1.657 1.00 0.00 C ATOM 532 CG PRO A 38 -16.602 12.190 -1.997 1.00 0.00 C ATOM 533 CD PRO A 38 -15.141 11.836 -2.050 1.00 0.00 C ATOM 0 HA PRO A 38 -16.490 8.883 -1.763 1.00 0.00 H new ATOM 0 HB2 PRO A 38 -18.339 10.938 -2.036 1.00 0.00 H new ATOM 0 HB3 PRO A 38 -17.378 10.786 -0.578 1.00 0.00 H new ATOM 0 HG2 PRO A 38 -16.943 12.586 -2.954 1.00 0.00 H new ATOM 0 HG3 PRO A 38 -16.790 12.959 -1.248 1.00 0.00 H new ATOM 0 HD2 PRO A 38 -14.610 12.431 -2.793 1.00 0.00 H new ATOM 0 HD3 PRO A 38 -14.650 12.010 -1.092 1.00 0.00 H new ATOM 541 N SER A 39 -16.707 8.296 -4.189 1.00 0.00 N ATOM 542 CA SER A 39 -17.182 7.846 -5.492 1.00 0.00 C ATOM 543 C SER A 39 -17.715 6.419 -5.413 1.00 0.00 C ATOM 544 O SER A 39 -16.966 5.478 -5.156 1.00 0.00 O ATOM 545 CB SER A 39 -16.056 7.926 -6.525 1.00 0.00 C ATOM 546 OG SER A 39 -15.051 6.963 -6.258 1.00 0.00 O ATOM 0 H SER A 39 -16.093 7.635 -3.713 1.00 0.00 H new ATOM 0 HA SER A 39 -17.996 8.502 -5.801 1.00 0.00 H new ATOM 0 HB2 SER A 39 -16.462 7.765 -7.524 1.00 0.00 H new ATOM 0 HB3 SER A 39 -15.619 8.925 -6.515 1.00 0.00 H new ATOM 0 HG SER A 39 -15.433 6.229 -5.733 1.00 0.00 H new ATOM 552 N GLY A 40 -19.017 6.267 -5.637 1.00 0.00 N ATOM 553 CA GLY A 40 -19.630 4.952 -5.587 1.00 0.00 C ATOM 554 C GLY A 40 -19.633 4.367 -4.189 1.00 0.00 C ATOM 555 O GLY A 40 -18.664 4.489 -3.439 1.00 0.00 O ATOM 0 H GLY A 40 -19.658 7.031 -5.852 1.00 0.00 H new ATOM 0 HA2 GLY A 40 -20.655 5.018 -5.952 1.00 0.00 H new ATOM 0 HA3 GLY A 40 -19.095 4.280 -6.258 1.00 0.00 H new ATOM 559 N PRO A 41 -20.745 3.716 -3.818 1.00 0.00 N ATOM 560 CA PRO A 41 -20.898 3.098 -2.497 1.00 0.00 C ATOM 561 C PRO A 41 -20.006 1.874 -2.324 1.00 0.00 C ATOM 562 O PRO A 41 -20.046 1.206 -1.290 1.00 0.00 O ATOM 563 CB PRO A 41 -22.374 2.693 -2.464 1.00 0.00 C ATOM 564 CG PRO A 41 -22.753 2.525 -3.895 1.00 0.00 C ATOM 565 CD PRO A 41 -21.940 3.532 -4.660 1.00 0.00 C ATOM 0 HA PRO A 41 -20.610 3.776 -1.694 1.00 0.00 H new ATOM 0 HB2 PRO A 41 -22.518 1.768 -1.905 1.00 0.00 H new ATOM 0 HB3 PRO A 41 -22.983 3.456 -1.980 1.00 0.00 H new ATOM 0 HG2 PRO A 41 -22.543 1.512 -4.238 1.00 0.00 H new ATOM 0 HG3 PRO A 41 -23.820 2.695 -4.039 1.00 0.00 H new ATOM 0 HD2 PRO A 41 -21.679 3.167 -5.653 1.00 0.00 H new ATOM 0 HD3 PRO A 41 -22.483 4.467 -4.796 1.00 0.00 H new ATOM 573 N SER A 42 -19.201 1.585 -3.341 1.00 0.00 N ATOM 574 CA SER A 42 -18.300 0.438 -3.302 1.00 0.00 C ATOM 575 C SER A 42 -17.636 0.316 -1.934 1.00 0.00 C ATOM 576 O SER A 42 -17.717 -0.726 -1.283 1.00 0.00 O ATOM 577 CB SER A 42 -17.233 0.563 -4.390 1.00 0.00 C ATOM 578 OG SER A 42 -17.803 0.436 -5.681 1.00 0.00 O ATOM 0 H SER A 42 -19.154 2.129 -4.203 1.00 0.00 H new ATOM 0 HA SER A 42 -18.889 -0.461 -3.483 1.00 0.00 H new ATOM 0 HB2 SER A 42 -16.732 1.527 -4.303 1.00 0.00 H new ATOM 0 HB3 SER A 42 -16.473 -0.205 -4.248 1.00 0.00 H new ATOM 0 HG SER A 42 -17.100 0.521 -6.359 1.00 0.00 H new ATOM 584 N SER A 43 -16.980 1.389 -1.504 1.00 0.00 N ATOM 585 CA SER A 43 -16.297 1.402 -0.215 1.00 0.00 C ATOM 586 C SER A 43 -17.301 1.336 0.932 1.00 0.00 C ATOM 587 O SER A 43 -17.711 2.362 1.473 1.00 0.00 O ATOM 588 CB SER A 43 -15.436 2.659 -0.083 1.00 0.00 C ATOM 589 OG SER A 43 -16.233 3.830 -0.131 1.00 0.00 O ATOM 0 H SER A 43 -16.907 2.261 -2.029 1.00 0.00 H new ATOM 0 HA SER A 43 -15.654 0.523 -0.163 1.00 0.00 H new ATOM 0 HB2 SER A 43 -14.884 2.629 0.857 1.00 0.00 H new ATOM 0 HB3 SER A 43 -14.698 2.684 -0.885 1.00 0.00 H new ATOM 0 HG SER A 43 -16.953 3.763 0.530 1.00 0.00 H new ATOM 595 N GLY A 44 -17.693 0.119 1.298 1.00 0.00 N ATOM 596 CA GLY A 44 -18.646 -0.060 2.378 1.00 0.00 C ATOM 597 C GLY A 44 -19.675 1.052 2.433 1.00 0.00 C ATOM 598 O GLY A 44 -20.849 0.770 2.671 1.00 0.00 O ATOM 0 H GLY A 44 -17.368 -0.746 0.866 1.00 0.00 H new ATOM 0 HA2 GLY A 44 -19.155 -1.016 2.255 1.00 0.00 H new ATOM 0 HA3 GLY A 44 -18.111 -0.103 3.327 1.00 0.00 H new TER 602 GLY A 44 HETATM 603 ZN ZN A 201 -3.364 0.142 0.515 1.00 0.00 ZN