USER MOD reduce.3.24.130724 H: found=0, std=0, add=315, rem=0, adj=18 USER MOD reduce.3.24.130724 removed 312 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 31 HIS HE2 : A 31 HIS NE2 : A 201 ZNZN :(H bumps) USER MOD NoAdj-H: A 35 HIS HE2 : A 35 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 USER MOD Single : A 3 SER OG : rot 180:sc= 0 USER MOD Single : A 5 SER OG : rot 180:sc= -0.0313 USER MOD Single : A 6 SER OG : rot 180:sc= 0 USER MOD Single : A 8 THR OG1 : rot 180:sc= 0 USER MOD Single : A 11 LYS NZ :NH3+ -119:sc= -0.65 (180deg=-3.92!) USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD Single : A 16 SER OG : rot -50:sc= 0.814 USER MOD Single : A 20 LYS NZ :NH3+ 155:sc= -0.104 (180deg=-0.51) USER MOD Single : A 21 SER OG : rot 180:sc= -0.0115 USER MOD Single : A 23 THR OG1 : rot 180:sc= 0 USER MOD Single : A 24 LYS NZ :NH3+ 157:sc= -0.0882 (180deg=-0.481) USER MOD Single : A 25 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 26 SER OG : rot 180:sc= 0 USER MOD Single : A 27 GLN : amide:sc= -0.123 K(o=-0.12,f=-1.2!) USER MOD Single : A 29 HIS : no HD1:sc= -0.224 X(o=-0.22,f=-0.41) USER MOD Single : A 32 GLN : amide:sc= 0 K(o=0,f=-0.97) USER MOD Single : A 33 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 36 THR OG1 : rot 180:sc= 0 USER MOD Single : A 39 LYS NZ :NH3+ 154:sc= -0.15 (180deg=-0.763) USER MOD Single : A 41 SER OG : rot 180:sc= 0 USER MOD Single : A 44 SER OG : rot 60:sc= 0.195 USER MOD Single : A 45 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -10.256 -1.546 -18.296 1.00 0.00 N ATOM 2 CA GLY A 1 -11.170 -0.418 -18.286 1.00 0.00 C ATOM 3 C GLY A 1 -11.081 0.411 -19.552 1.00 0.00 C ATOM 4 O GLY A 1 -10.052 1.028 -19.828 1.00 0.00 O ATOM 0 H1 GLY A 1 -10.355 -2.081 -17.410 1.00 0.00 H new ATOM 0 H2 GLY A 1 -10.478 -2.166 -19.101 1.00 0.00 H new ATOM 0 H3 GLY A 1 -9.279 -1.200 -18.385 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -12.190 -0.782 -18.165 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -10.953 0.214 -17.425 1.00 0.00 H new ATOM 8 N SER A 2 -12.162 0.425 -20.325 1.00 0.00 N ATOM 9 CA SER A 2 -12.201 1.180 -21.572 1.00 0.00 C ATOM 10 C SER A 2 -12.661 2.613 -21.326 1.00 0.00 C ATOM 11 O SER A 2 -12.093 3.561 -21.867 1.00 0.00 O ATOM 12 CB SER A 2 -13.132 0.499 -22.577 1.00 0.00 C ATOM 13 OG SER A 2 -13.382 1.338 -23.691 1.00 0.00 O ATOM 0 H SER A 2 -13.023 -0.078 -20.110 1.00 0.00 H new ATOM 0 HA SER A 2 -11.192 1.206 -21.983 1.00 0.00 H new ATOM 0 HB2 SER A 2 -12.685 -0.436 -22.915 1.00 0.00 H new ATOM 0 HB3 SER A 2 -14.074 0.245 -22.091 1.00 0.00 H new ATOM 0 HG SER A 2 -13.978 0.879 -24.319 1.00 0.00 H new ATOM 19 N SER A 3 -13.695 2.763 -20.504 1.00 0.00 N ATOM 20 CA SER A 3 -14.235 4.080 -20.187 1.00 0.00 C ATOM 21 C SER A 3 -13.921 4.463 -18.744 1.00 0.00 C ATOM 22 O SER A 3 -14.658 4.117 -17.823 1.00 0.00 O ATOM 23 CB SER A 3 -15.748 4.102 -20.414 1.00 0.00 C ATOM 24 OG SER A 3 -16.194 5.404 -20.752 1.00 0.00 O ATOM 0 H SER A 3 -14.175 1.989 -20.046 1.00 0.00 H new ATOM 0 HA SER A 3 -13.764 4.807 -20.849 1.00 0.00 H new ATOM 0 HB2 SER A 3 -16.009 3.406 -21.211 1.00 0.00 H new ATOM 0 HB3 SER A 3 -16.259 3.761 -19.513 1.00 0.00 H new ATOM 0 HG SER A 3 -17.164 5.391 -20.894 1.00 0.00 H new ATOM 30 N GLY A 4 -12.818 5.183 -18.556 1.00 0.00 N ATOM 31 CA GLY A 4 -12.424 5.602 -17.224 1.00 0.00 C ATOM 32 C GLY A 4 -11.432 4.650 -16.586 1.00 0.00 C ATOM 33 O GLY A 4 -11.626 3.435 -16.606 1.00 0.00 O ATOM 0 H GLY A 4 -12.191 5.483 -19.303 1.00 0.00 H new ATOM 0 HA2 GLY A 4 -11.985 6.598 -17.275 1.00 0.00 H new ATOM 0 HA3 GLY A 4 -13.310 5.676 -16.593 1.00 0.00 H new ATOM 37 N SER A 5 -10.364 5.203 -16.020 1.00 0.00 N ATOM 38 CA SER A 5 -9.334 4.394 -15.379 1.00 0.00 C ATOM 39 C SER A 5 -9.299 4.652 -13.875 1.00 0.00 C ATOM 40 O SER A 5 -9.480 3.736 -13.073 1.00 0.00 O ATOM 41 CB SER A 5 -7.964 4.695 -15.991 1.00 0.00 C ATOM 42 OG SER A 5 -7.699 6.086 -15.989 1.00 0.00 O ATOM 0 H SER A 5 -10.189 6.208 -15.992 1.00 0.00 H new ATOM 0 HA SER A 5 -9.576 3.344 -15.545 1.00 0.00 H new ATOM 0 HB2 SER A 5 -7.189 4.173 -15.430 1.00 0.00 H new ATOM 0 HB3 SER A 5 -7.927 4.316 -17.012 1.00 0.00 H new ATOM 0 HG SER A 5 -6.817 6.252 -16.383 1.00 0.00 H new ATOM 48 N SER A 6 -9.064 5.905 -13.502 1.00 0.00 N ATOM 49 CA SER A 6 -9.001 6.285 -12.095 1.00 0.00 C ATOM 50 C SER A 6 -10.307 6.935 -11.649 1.00 0.00 C ATOM 51 O SER A 6 -10.964 6.462 -10.722 1.00 0.00 O ATOM 52 CB SER A 6 -7.833 7.243 -11.855 1.00 0.00 C ATOM 53 OG SER A 6 -6.648 6.534 -11.537 1.00 0.00 O ATOM 0 H SER A 6 -8.914 6.675 -14.154 1.00 0.00 H new ATOM 0 HA SER A 6 -8.846 5.381 -11.507 1.00 0.00 H new ATOM 0 HB2 SER A 6 -7.669 7.851 -12.745 1.00 0.00 H new ATOM 0 HB3 SER A 6 -8.080 7.927 -11.043 1.00 0.00 H new ATOM 0 HG SER A 6 -5.916 7.169 -11.390 1.00 0.00 H new ATOM 59 N GLY A 7 -10.677 8.024 -12.316 1.00 0.00 N ATOM 60 CA GLY A 7 -11.902 8.722 -11.974 1.00 0.00 C ATOM 61 C GLY A 7 -11.765 9.550 -10.712 1.00 0.00 C ATOM 62 O GLY A 7 -10.661 9.940 -10.332 1.00 0.00 O ATOM 0 H GLY A 7 -10.150 8.435 -13.087 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -12.190 9.371 -12.801 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -12.705 7.997 -11.844 1.00 0.00 H new ATOM 66 N THR A 8 -12.891 9.821 -10.058 1.00 0.00 N ATOM 67 CA THR A 8 -12.893 10.610 -8.833 1.00 0.00 C ATOM 68 C THR A 8 -13.496 9.824 -7.674 1.00 0.00 C ATOM 69 O THR A 8 -14.633 9.361 -7.751 1.00 0.00 O ATOM 70 CB THR A 8 -13.677 11.923 -9.012 1.00 0.00 C ATOM 71 OG1 THR A 8 -13.092 12.705 -10.059 1.00 0.00 O ATOM 72 CG2 THR A 8 -13.691 12.726 -7.719 1.00 0.00 C ATOM 0 H THR A 8 -13.814 9.505 -10.357 1.00 0.00 H new ATOM 0 HA THR A 8 -11.853 10.845 -8.606 1.00 0.00 H new ATOM 0 HB THR A 8 -14.704 11.673 -9.277 1.00 0.00 H new ATOM 0 HG1 THR A 8 -13.598 13.537 -10.167 1.00 0.00 H new ATOM 0 HG21 THR A 8 -14.251 13.649 -7.870 1.00 0.00 H new ATOM 0 HG22 THR A 8 -14.164 12.139 -6.932 1.00 0.00 H new ATOM 0 HG23 THR A 8 -12.668 12.965 -7.428 1.00 0.00 H new ATOM 80 N GLY A 9 -12.726 9.679 -6.599 1.00 0.00 N ATOM 81 CA GLY A 9 -13.203 8.949 -5.439 1.00 0.00 C ATOM 82 C GLY A 9 -12.189 7.944 -4.930 1.00 0.00 C ATOM 83 O GLY A 9 -11.655 8.095 -3.831 1.00 0.00 O ATOM 0 H GLY A 9 -11.781 10.054 -6.511 1.00 0.00 H new ATOM 0 HA2 GLY A 9 -13.442 9.654 -4.643 1.00 0.00 H new ATOM 0 HA3 GLY A 9 -14.127 8.431 -5.694 1.00 0.00 H new ATOM 87 N GLU A 10 -11.924 6.916 -5.729 1.00 0.00 N ATOM 88 CA GLU A 10 -10.969 5.881 -5.351 1.00 0.00 C ATOM 89 C GLU A 10 -9.560 6.456 -5.238 1.00 0.00 C ATOM 90 O GLU A 10 -9.235 7.463 -5.868 1.00 0.00 O ATOM 91 CB GLU A 10 -10.986 4.742 -6.373 1.00 0.00 C ATOM 92 CG GLU A 10 -10.627 3.389 -5.782 1.00 0.00 C ATOM 93 CD GLU A 10 -10.648 2.278 -6.813 1.00 0.00 C ATOM 94 OE1 GLU A 10 -10.187 2.515 -7.950 1.00 0.00 O ATOM 95 OE2 GLU A 10 -11.124 1.171 -6.485 1.00 0.00 O ATOM 0 H GLU A 10 -12.357 6.777 -6.642 1.00 0.00 H new ATOM 0 HA GLU A 10 -11.263 5.490 -4.377 1.00 0.00 H new ATOM 0 HB2 GLU A 10 -11.978 4.682 -6.821 1.00 0.00 H new ATOM 0 HB3 GLU A 10 -10.287 4.975 -7.176 1.00 0.00 H new ATOM 0 HG2 GLU A 10 -9.635 3.444 -5.333 1.00 0.00 H new ATOM 0 HG3 GLU A 10 -11.326 3.149 -4.981 1.00 0.00 H new ATOM 102 N LYS A 11 -8.727 5.810 -4.429 1.00 0.00 N ATOM 103 CA LYS A 11 -7.352 6.254 -4.232 1.00 0.00 C ATOM 104 C LYS A 11 -6.603 6.310 -5.560 1.00 0.00 C ATOM 105 O LYS A 11 -6.949 5.628 -6.524 1.00 0.00 O ATOM 106 CB LYS A 11 -6.626 5.318 -3.263 1.00 0.00 C ATOM 107 CG LYS A 11 -7.055 5.489 -1.816 1.00 0.00 C ATOM 108 CD LYS A 11 -6.629 6.839 -1.264 1.00 0.00 C ATOM 109 CE LYS A 11 -7.078 7.018 0.178 1.00 0.00 C ATOM 110 NZ LYS A 11 -6.754 8.377 0.695 1.00 0.00 N ATOM 0 H LYS A 11 -8.980 4.976 -3.899 1.00 0.00 H new ATOM 0 HA LYS A 11 -7.378 7.257 -3.807 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -6.803 4.286 -3.566 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -5.553 5.492 -3.338 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -8.138 5.390 -1.743 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -6.621 4.694 -1.210 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -5.545 6.932 -1.323 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -7.051 7.634 -1.879 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -8.153 6.850 0.247 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -6.597 6.267 0.804 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -6.110 8.295 1.507 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 -6.297 8.934 -0.055 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -7.629 8.852 0.994 1.00 0.00 H new ATOM 124 N PRO A 12 -5.551 7.141 -5.612 1.00 0.00 N ATOM 125 CA PRO A 12 -4.729 7.304 -6.815 1.00 0.00 C ATOM 126 C PRO A 12 -3.892 6.066 -7.117 1.00 0.00 C ATOM 127 O PRO A 12 -3.837 5.604 -8.257 1.00 0.00 O ATOM 128 CB PRO A 12 -3.826 8.490 -6.470 1.00 0.00 C ATOM 129 CG PRO A 12 -3.749 8.487 -4.982 1.00 0.00 C ATOM 130 CD PRO A 12 -5.081 7.984 -4.499 1.00 0.00 C ATOM 0 HA PRO A 12 -5.337 7.460 -7.706 1.00 0.00 H new ATOM 0 HB2 PRO A 12 -2.838 8.379 -6.918 1.00 0.00 H new ATOM 0 HB3 PRO A 12 -4.242 9.426 -6.843 1.00 0.00 H new ATOM 0 HG2 PRO A 12 -2.940 7.844 -4.634 1.00 0.00 H new ATOM 0 HG3 PRO A 12 -3.548 9.488 -4.600 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -4.984 7.413 -3.576 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -5.771 8.803 -4.296 1.00 0.00 H new ATOM 138 N TYR A 13 -3.241 5.533 -6.089 1.00 0.00 N ATOM 139 CA TYR A 13 -2.404 4.349 -6.245 1.00 0.00 C ATOM 140 C TYR A 13 -3.044 3.137 -5.576 1.00 0.00 C ATOM 141 O TYR A 13 -3.253 3.123 -4.363 1.00 0.00 O ATOM 142 CB TYR A 13 -1.016 4.598 -5.654 1.00 0.00 C ATOM 143 CG TYR A 13 -0.448 5.957 -5.995 1.00 0.00 C ATOM 144 CD1 TYR A 13 0.243 6.165 -7.183 1.00 0.00 C ATOM 145 CD2 TYR A 13 -0.600 7.033 -5.129 1.00 0.00 C ATOM 146 CE1 TYR A 13 0.764 7.405 -7.498 1.00 0.00 C ATOM 147 CE2 TYR A 13 -0.083 8.277 -5.437 1.00 0.00 C ATOM 148 CZ TYR A 13 0.598 8.458 -6.622 1.00 0.00 C ATOM 149 OH TYR A 13 1.115 9.695 -6.932 1.00 0.00 O ATOM 0 H TYR A 13 -3.277 5.902 -5.139 1.00 0.00 H new ATOM 0 HA TYR A 13 -2.306 4.143 -7.311 1.00 0.00 H new ATOM 0 HB2 TYR A 13 -1.068 4.497 -4.570 1.00 0.00 H new ATOM 0 HB3 TYR A 13 -0.334 3.828 -6.013 1.00 0.00 H new ATOM 0 HD1 TYR A 13 0.375 5.343 -7.871 1.00 0.00 H new ATOM 0 HD2 TYR A 13 -1.131 6.895 -4.199 1.00 0.00 H new ATOM 0 HE1 TYR A 13 1.299 7.549 -8.425 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -0.212 9.103 -4.753 1.00 0.00 H new ATOM 0 HH TYR A 13 0.910 10.326 -6.210 1.00 0.00 H new ATOM 159 N GLU A 14 -3.353 2.121 -6.376 1.00 0.00 N ATOM 160 CA GLU A 14 -3.969 0.904 -5.860 1.00 0.00 C ATOM 161 C GLU A 14 -3.166 -0.328 -6.269 1.00 0.00 C ATOM 162 O GLU A 14 -2.537 -0.350 -7.327 1.00 0.00 O ATOM 163 CB GLU A 14 -5.407 0.780 -6.368 1.00 0.00 C ATOM 164 CG GLU A 14 -6.216 -0.288 -5.651 1.00 0.00 C ATOM 165 CD GLU A 14 -7.529 -0.591 -6.347 1.00 0.00 C ATOM 166 OE1 GLU A 14 -8.109 0.337 -6.949 1.00 0.00 O ATOM 167 OE2 GLU A 14 -7.977 -1.755 -6.289 1.00 0.00 O ATOM 0 H GLU A 14 -3.187 2.116 -7.382 1.00 0.00 H new ATOM 0 HA GLU A 14 -3.979 0.965 -4.772 1.00 0.00 H new ATOM 0 HB2 GLU A 14 -5.908 1.741 -6.254 1.00 0.00 H new ATOM 0 HB3 GLU A 14 -5.389 0.555 -7.434 1.00 0.00 H new ATOM 0 HG2 GLU A 14 -5.625 -1.202 -5.584 1.00 0.00 H new ATOM 0 HG3 GLU A 14 -6.417 0.038 -4.630 1.00 0.00 H new ATOM 174 N CYS A 15 -3.192 -1.351 -5.422 1.00 0.00 N ATOM 175 CA CYS A 15 -2.467 -2.587 -5.692 1.00 0.00 C ATOM 176 C CYS A 15 -3.297 -3.526 -6.562 1.00 0.00 C ATOM 177 O CYS A 15 -4.337 -4.028 -6.136 1.00 0.00 O ATOM 178 CB CYS A 15 -2.097 -3.283 -4.381 1.00 0.00 C ATOM 179 SG CYS A 15 -1.049 -4.758 -4.592 1.00 0.00 S ATOM 0 H CYS A 15 -3.708 -1.349 -4.542 1.00 0.00 H new ATOM 0 HA CYS A 15 -1.554 -2.333 -6.231 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -1.579 -2.571 -3.738 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -3.012 -3.572 -3.864 1.00 0.00 H new ATOM 184 N SER A 16 -2.830 -3.759 -7.785 1.00 0.00 N ATOM 185 CA SER A 16 -3.530 -4.634 -8.717 1.00 0.00 C ATOM 186 C SER A 16 -3.157 -6.094 -8.476 1.00 0.00 C ATOM 187 O SER A 16 -3.124 -6.899 -9.407 1.00 0.00 O ATOM 188 CB SER A 16 -3.204 -4.244 -10.160 1.00 0.00 C ATOM 189 OG SER A 16 -3.969 -5.003 -11.079 1.00 0.00 O ATOM 0 H SER A 16 -1.969 -3.353 -8.153 1.00 0.00 H new ATOM 0 HA SER A 16 -4.601 -4.518 -8.550 1.00 0.00 H new ATOM 0 HB2 SER A 16 -3.402 -3.182 -10.307 1.00 0.00 H new ATOM 0 HB3 SER A 16 -2.142 -4.399 -10.351 1.00 0.00 H new ATOM 0 HG SER A 16 -3.894 -5.955 -10.859 1.00 0.00 H new ATOM 195 N ILE A 17 -2.876 -6.427 -7.221 1.00 0.00 N ATOM 196 CA ILE A 17 -2.506 -7.789 -6.857 1.00 0.00 C ATOM 197 C ILE A 17 -3.511 -8.388 -5.878 1.00 0.00 C ATOM 198 O ILE A 17 -4.172 -9.382 -6.181 1.00 0.00 O ATOM 199 CB ILE A 17 -1.101 -7.842 -6.229 1.00 0.00 C ATOM 200 CG1 ILE A 17 -0.069 -7.239 -7.184 1.00 0.00 C ATOM 201 CG2 ILE A 17 -0.732 -9.275 -5.878 1.00 0.00 C ATOM 202 CD1 ILE A 17 1.275 -6.983 -6.539 1.00 0.00 C ATOM 0 H ILE A 17 -2.897 -5.772 -6.439 1.00 0.00 H new ATOM 0 HA ILE A 17 -2.506 -8.373 -7.777 1.00 0.00 H new ATOM 0 HB ILE A 17 -1.106 -7.254 -5.311 1.00 0.00 H new ATOM 0 HG12 ILE A 17 0.066 -7.911 -8.031 1.00 0.00 H new ATOM 0 HG13 ILE A 17 -0.457 -6.301 -7.580 1.00 0.00 H new ATOM 0 HG21 ILE A 17 0.264 -9.296 -5.435 1.00 0.00 H new ATOM 0 HG22 ILE A 17 -1.455 -9.673 -5.165 1.00 0.00 H new ATOM 0 HG23 ILE A 17 -0.740 -9.885 -6.782 1.00 0.00 H new ATOM 0 HD11 ILE A 17 1.956 -6.555 -7.275 1.00 0.00 H new ATOM 0 HD12 ILE A 17 1.154 -6.287 -5.709 1.00 0.00 H new ATOM 0 HD13 ILE A 17 1.685 -7.922 -6.168 1.00 0.00 H new ATOM 214 N CYS A 18 -3.622 -7.776 -4.704 1.00 0.00 N ATOM 215 CA CYS A 18 -4.547 -8.247 -3.680 1.00 0.00 C ATOM 216 C CYS A 18 -5.796 -7.372 -3.631 1.00 0.00 C ATOM 217 O CYS A 18 -6.919 -7.875 -3.623 1.00 0.00 O ATOM 218 CB CYS A 18 -3.863 -8.257 -2.311 1.00 0.00 C ATOM 219 SG CYS A 18 -3.156 -6.651 -1.823 1.00 0.00 S ATOM 0 H CYS A 18 -3.083 -6.952 -4.438 1.00 0.00 H new ATOM 0 HA CYS A 18 -4.847 -9.263 -3.936 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -4.587 -8.568 -1.557 1.00 0.00 H new ATOM 0 HB3 CYS A 18 -3.070 -9.004 -2.318 1.00 0.00 H new ATOM 224 N GLY A 19 -5.591 -6.059 -3.600 1.00 0.00 N ATOM 225 CA GLY A 19 -6.709 -5.135 -3.552 1.00 0.00 C ATOM 226 C GLY A 19 -6.557 -4.097 -2.458 1.00 0.00 C ATOM 227 O GLY A 19 -7.452 -3.920 -1.631 1.00 0.00 O ATOM 0 H GLY A 19 -4.671 -5.619 -3.607 1.00 0.00 H new ATOM 0 HA2 GLY A 19 -6.803 -4.633 -4.515 1.00 0.00 H new ATOM 0 HA3 GLY A 19 -7.631 -5.694 -3.393 1.00 0.00 H new ATOM 231 N LYS A 20 -5.421 -3.408 -2.452 1.00 0.00 N ATOM 232 CA LYS A 20 -5.153 -2.382 -1.451 1.00 0.00 C ATOM 233 C LYS A 20 -4.991 -1.014 -2.105 1.00 0.00 C ATOM 234 O LYS A 20 -4.948 -0.902 -3.330 1.00 0.00 O ATOM 235 CB LYS A 20 -3.893 -2.732 -0.656 1.00 0.00 C ATOM 236 CG LYS A 20 -4.167 -3.574 0.578 1.00 0.00 C ATOM 237 CD LYS A 20 -3.080 -3.397 1.626 1.00 0.00 C ATOM 238 CE LYS A 20 -3.406 -2.258 2.580 1.00 0.00 C ATOM 239 NZ LYS A 20 -4.607 -2.555 3.408 1.00 0.00 N ATOM 0 H LYS A 20 -4.670 -3.542 -3.130 1.00 0.00 H new ATOM 0 HA LYS A 20 -6.004 -2.342 -0.771 1.00 0.00 H new ATOM 0 HB2 LYS A 20 -3.201 -3.268 -1.305 1.00 0.00 H new ATOM 0 HB3 LYS A 20 -3.396 -1.810 -0.354 1.00 0.00 H new ATOM 0 HG2 LYS A 20 -5.132 -3.296 1.002 1.00 0.00 H new ATOM 0 HG3 LYS A 20 -4.234 -4.625 0.295 1.00 0.00 H new ATOM 0 HD2 LYS A 20 -2.962 -4.323 2.189 1.00 0.00 H new ATOM 0 HD3 LYS A 20 -2.127 -3.200 1.134 1.00 0.00 H new ATOM 0 HE2 LYS A 20 -2.552 -2.074 3.232 1.00 0.00 H new ATOM 0 HE3 LYS A 20 -3.575 -1.344 2.010 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 -4.563 -2.009 4.292 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 -5.465 -2.293 2.882 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 -4.633 -3.571 3.630 1.00 0.00 H new ATOM 253 N SER A 21 -4.901 0.024 -1.279 1.00 0.00 N ATOM 254 CA SER A 21 -4.745 1.386 -1.778 1.00 0.00 C ATOM 255 C SER A 21 -3.723 2.155 -0.947 1.00 0.00 C ATOM 256 O SER A 21 -3.637 1.982 0.269 1.00 0.00 O ATOM 257 CB SER A 21 -6.090 2.116 -1.757 1.00 0.00 C ATOM 258 OG SER A 21 -6.559 2.281 -0.431 1.00 0.00 O ATOM 0 H SER A 21 -4.933 -0.052 -0.262 1.00 0.00 H new ATOM 0 HA SER A 21 -4.385 1.332 -2.805 1.00 0.00 H new ATOM 0 HB2 SER A 21 -5.986 3.091 -2.233 1.00 0.00 H new ATOM 0 HB3 SER A 21 -6.822 1.554 -2.338 1.00 0.00 H new ATOM 0 HG SER A 21 -7.419 2.751 -0.444 1.00 0.00 H new ATOM 264 N PHE A 22 -2.950 3.007 -1.612 1.00 0.00 N ATOM 265 CA PHE A 22 -1.932 3.803 -0.937 1.00 0.00 C ATOM 266 C PHE A 22 -1.888 5.221 -1.500 1.00 0.00 C ATOM 267 O PHE A 22 -1.809 5.418 -2.713 1.00 0.00 O ATOM 268 CB PHE A 22 -0.559 3.143 -1.081 1.00 0.00 C ATOM 269 CG PHE A 22 -0.554 1.685 -0.719 1.00 0.00 C ATOM 270 CD1 PHE A 22 -1.113 0.745 -1.570 1.00 0.00 C ATOM 271 CD2 PHE A 22 0.010 1.255 0.471 1.00 0.00 C ATOM 272 CE1 PHE A 22 -1.110 -0.597 -1.240 1.00 0.00 C ATOM 273 CE2 PHE A 22 0.017 -0.086 0.805 1.00 0.00 C ATOM 274 CZ PHE A 22 -0.545 -1.013 -0.051 1.00 0.00 C ATOM 0 H PHE A 22 -3.009 3.164 -2.618 1.00 0.00 H new ATOM 0 HA PHE A 22 -2.192 3.858 0.120 1.00 0.00 H new ATOM 0 HB2 PHE A 22 -0.217 3.255 -2.110 1.00 0.00 H new ATOM 0 HB3 PHE A 22 0.156 3.669 -0.448 1.00 0.00 H new ATOM 0 HD1 PHE A 22 -1.556 1.065 -2.502 1.00 0.00 H new ATOM 0 HD2 PHE A 22 0.449 1.976 1.145 1.00 0.00 H new ATOM 0 HE1 PHE A 22 -1.549 -1.320 -1.912 1.00 0.00 H new ATOM 0 HE2 PHE A 22 0.462 -0.409 1.735 1.00 0.00 H new ATOM 0 HZ PHE A 22 -0.542 -2.061 0.209 1.00 0.00 H new ATOM 284 N THR A 23 -1.942 6.207 -0.609 1.00 0.00 N ATOM 285 CA THR A 23 -1.910 7.606 -1.015 1.00 0.00 C ATOM 286 C THR A 23 -0.532 7.997 -1.535 1.00 0.00 C ATOM 287 O THR A 23 -0.369 9.037 -2.173 1.00 0.00 O ATOM 288 CB THR A 23 -2.290 8.538 0.151 1.00 0.00 C ATOM 289 OG1 THR A 23 -1.238 8.560 1.123 1.00 0.00 O ATOM 290 CG2 THR A 23 -3.584 8.083 0.808 1.00 0.00 C ATOM 0 H THR A 23 -2.008 6.062 0.398 1.00 0.00 H new ATOM 0 HA THR A 23 -2.642 7.719 -1.815 1.00 0.00 H new ATOM 0 HB THR A 23 -2.437 9.542 -0.248 1.00 0.00 H new ATOM 0 HG1 THR A 23 -1.486 9.156 1.860 1.00 0.00 H new ATOM 0 HG21 THR A 23 -3.832 8.756 1.628 1.00 0.00 H new ATOM 0 HG22 THR A 23 -4.389 8.095 0.073 1.00 0.00 H new ATOM 0 HG23 THR A 23 -3.460 7.071 1.194 1.00 0.00 H new ATOM 298 N LYS A 24 0.460 7.157 -1.259 1.00 0.00 N ATOM 299 CA LYS A 24 1.826 7.413 -1.700 1.00 0.00 C ATOM 300 C LYS A 24 2.357 6.248 -2.529 1.00 0.00 C ATOM 301 O LYS A 24 2.634 5.171 -2.000 1.00 0.00 O ATOM 302 CB LYS A 24 2.737 7.652 -0.494 1.00 0.00 C ATOM 303 CG LYS A 24 2.790 9.104 -0.051 1.00 0.00 C ATOM 304 CD LYS A 24 3.828 9.889 -0.835 1.00 0.00 C ATOM 305 CE LYS A 24 4.249 11.149 -0.095 1.00 0.00 C ATOM 306 NZ LYS A 24 4.967 10.836 1.171 1.00 0.00 N ATOM 0 H LYS A 24 0.343 6.292 -0.731 1.00 0.00 H new ATOM 0 HA LYS A 24 1.818 8.307 -2.324 1.00 0.00 H new ATOM 0 HB2 LYS A 24 2.392 7.039 0.339 1.00 0.00 H new ATOM 0 HB3 LYS A 24 3.745 7.318 -0.739 1.00 0.00 H new ATOM 0 HG2 LYS A 24 1.810 9.562 -0.184 1.00 0.00 H new ATOM 0 HG3 LYS A 24 3.023 9.152 1.013 1.00 0.00 H new ATOM 0 HD2 LYS A 24 4.701 9.262 -1.014 1.00 0.00 H new ATOM 0 HD3 LYS A 24 3.423 10.157 -1.811 1.00 0.00 H new ATOM 0 HE2 LYS A 24 4.892 11.750 -0.738 1.00 0.00 H new ATOM 0 HE3 LYS A 24 3.368 11.751 0.127 1.00 0.00 H new ATOM 0 HZ1 LYS A 24 5.562 11.645 1.442 1.00 0.00 H new ATOM 0 HZ2 LYS A 24 4.276 10.647 1.925 1.00 0.00 H new ATOM 0 HZ3 LYS A 24 5.566 9.997 1.032 1.00 0.00 H new ATOM 320 N LYS A 25 2.499 6.470 -3.831 1.00 0.00 N ATOM 321 CA LYS A 25 3.000 5.440 -4.734 1.00 0.00 C ATOM 322 C LYS A 25 4.176 4.696 -4.110 1.00 0.00 C ATOM 323 O LYS A 25 4.409 3.524 -4.408 1.00 0.00 O ATOM 324 CB LYS A 25 3.425 6.063 -6.066 1.00 0.00 C ATOM 325 CG LYS A 25 4.799 6.710 -6.024 1.00 0.00 C ATOM 326 CD LYS A 25 4.755 8.067 -5.341 1.00 0.00 C ATOM 327 CE LYS A 25 4.408 9.174 -6.325 1.00 0.00 C ATOM 328 NZ LYS A 25 5.612 9.674 -7.045 1.00 0.00 N ATOM 0 H LYS A 25 2.274 7.355 -4.285 1.00 0.00 H new ATOM 0 HA LYS A 25 2.196 4.727 -4.914 1.00 0.00 H new ATOM 0 HB2 LYS A 25 3.419 5.292 -6.836 1.00 0.00 H new ATOM 0 HB3 LYS A 25 2.689 6.812 -6.359 1.00 0.00 H new ATOM 0 HG2 LYS A 25 5.494 6.058 -5.495 1.00 0.00 H new ATOM 0 HG3 LYS A 25 5.180 6.824 -7.039 1.00 0.00 H new ATOM 0 HD2 LYS A 25 4.018 8.048 -4.538 1.00 0.00 H new ATOM 0 HD3 LYS A 25 5.721 8.276 -4.882 1.00 0.00 H new ATOM 0 HE2 LYS A 25 3.681 8.803 -7.047 1.00 0.00 H new ATOM 0 HE3 LYS A 25 3.935 9.999 -5.792 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 5.333 10.427 -7.706 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 6.295 10.052 -6.358 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 6.049 8.893 -7.575 1.00 0.00 H new ATOM 342 N SER A 26 4.912 5.382 -3.243 1.00 0.00 N ATOM 343 CA SER A 26 6.066 4.786 -2.579 1.00 0.00 C ATOM 344 C SER A 26 5.646 3.590 -1.731 1.00 0.00 C ATOM 345 O SER A 26 6.205 2.500 -1.857 1.00 0.00 O ATOM 346 CB SER A 26 6.770 5.825 -1.703 1.00 0.00 C ATOM 347 OG SER A 26 7.778 5.223 -0.910 1.00 0.00 O ATOM 0 H SER A 26 4.730 6.351 -2.983 1.00 0.00 H new ATOM 0 HA SER A 26 6.758 4.440 -3.347 1.00 0.00 H new ATOM 0 HB2 SER A 26 7.211 6.598 -2.333 1.00 0.00 H new ATOM 0 HB3 SER A 26 6.041 6.317 -1.059 1.00 0.00 H new ATOM 0 HG SER A 26 8.214 5.907 -0.360 1.00 0.00 H new ATOM 353 N GLN A 27 4.658 3.802 -0.868 1.00 0.00 N ATOM 354 CA GLN A 27 4.163 2.741 0.002 1.00 0.00 C ATOM 355 C GLN A 27 3.679 1.548 -0.815 1.00 0.00 C ATOM 356 O GLN A 27 3.867 0.396 -0.424 1.00 0.00 O ATOM 357 CB GLN A 27 3.029 3.264 0.885 1.00 0.00 C ATOM 358 CG GLN A 27 3.465 4.349 1.856 1.00 0.00 C ATOM 359 CD GLN A 27 3.944 3.789 3.181 1.00 0.00 C ATOM 360 OE1 GLN A 27 3.410 2.797 3.678 1.00 0.00 O ATOM 361 NE2 GLN A 27 4.957 4.422 3.761 1.00 0.00 N ATOM 0 H GLN A 27 4.185 4.698 -0.752 1.00 0.00 H new ATOM 0 HA GLN A 27 4.986 2.413 0.637 1.00 0.00 H new ATOM 0 HB2 GLN A 27 2.235 3.655 0.249 1.00 0.00 H new ATOM 0 HB3 GLN A 27 2.605 2.433 1.448 1.00 0.00 H new ATOM 0 HG2 GLN A 27 4.264 4.936 1.404 1.00 0.00 H new ATOM 0 HG3 GLN A 27 2.632 5.029 2.033 1.00 0.00 H new ATOM 0 HE21 GLN A 27 5.370 5.241 3.314 1.00 0.00 H new ATOM 0 HE22 GLN A 27 5.322 4.090 4.654 1.00 0.00 H new ATOM 370 N LEU A 28 3.053 1.832 -1.953 1.00 0.00 N ATOM 371 CA LEU A 28 2.541 0.782 -2.826 1.00 0.00 C ATOM 372 C LEU A 28 3.671 -0.113 -3.324 1.00 0.00 C ATOM 373 O LEU A 28 3.597 -1.338 -3.226 1.00 0.00 O ATOM 374 CB LEU A 28 1.801 1.397 -4.016 1.00 0.00 C ATOM 375 CG LEU A 28 1.452 0.441 -5.156 1.00 0.00 C ATOM 376 CD1 LEU A 28 0.235 -0.397 -4.797 1.00 0.00 C ATOM 377 CD2 LEU A 28 1.208 1.214 -6.444 1.00 0.00 C ATOM 0 H LEU A 28 2.888 2.780 -2.292 1.00 0.00 H new ATOM 0 HA LEU A 28 1.847 0.171 -2.249 1.00 0.00 H new ATOM 0 HB2 LEU A 28 0.878 1.847 -3.651 1.00 0.00 H new ATOM 0 HB3 LEU A 28 2.412 2.205 -4.420 1.00 0.00 H new ATOM 0 HG LEU A 28 2.296 -0.230 -5.312 1.00 0.00 H new ATOM 0 HD11 LEU A 28 0.002 -1.072 -5.621 1.00 0.00 H new ATOM 0 HD12 LEU A 28 0.446 -0.979 -3.900 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -0.616 0.258 -4.612 1.00 0.00 H new ATOM 0 HD21 LEU A 28 0.961 0.517 -7.245 1.00 0.00 H new ATOM 0 HD22 LEU A 28 0.381 1.910 -6.300 1.00 0.00 H new ATOM 0 HD23 LEU A 28 2.107 1.769 -6.711 1.00 0.00 H new ATOM 389 N HIS A 29 4.720 0.508 -3.857 1.00 0.00 N ATOM 390 CA HIS A 29 5.868 -0.233 -4.367 1.00 0.00 C ATOM 391 C HIS A 29 6.401 -1.201 -3.315 1.00 0.00 C ATOM 392 O HIS A 29 6.660 -2.369 -3.606 1.00 0.00 O ATOM 393 CB HIS A 29 6.974 0.732 -4.796 1.00 0.00 C ATOM 394 CG HIS A 29 6.515 1.775 -5.768 1.00 0.00 C ATOM 395 ND1 HIS A 29 6.991 3.069 -5.764 1.00 0.00 N ATOM 396 CD2 HIS A 29 5.619 1.708 -6.781 1.00 0.00 C ATOM 397 CE1 HIS A 29 6.406 3.754 -6.731 1.00 0.00 C ATOM 398 NE2 HIS A 29 5.569 2.951 -7.363 1.00 0.00 N ATOM 0 H HIS A 29 4.798 1.521 -3.946 1.00 0.00 H new ATOM 0 HA HIS A 29 5.542 -0.809 -5.233 1.00 0.00 H new ATOM 0 HB2 HIS A 29 7.379 1.224 -3.912 1.00 0.00 H new ATOM 0 HB3 HIS A 29 7.788 0.162 -5.244 1.00 0.00 H new ATOM 0 HD2 HIS A 29 5.050 0.839 -7.076 1.00 0.00 H new ATOM 0 HE1 HIS A 29 6.582 4.794 -6.965 1.00 0.00 H new ATOM 0 HE2 HIS A 29 4.981 3.212 -8.155 1.00 0.00 H new ATOM 406 N VAL A 30 6.564 -0.707 -2.092 1.00 0.00 N ATOM 407 CA VAL A 30 7.066 -1.529 -0.997 1.00 0.00 C ATOM 408 C VAL A 30 6.047 -2.589 -0.593 1.00 0.00 C ATOM 409 O VAL A 30 6.388 -3.577 0.058 1.00 0.00 O ATOM 410 CB VAL A 30 7.413 -0.671 0.235 1.00 0.00 C ATOM 411 CG1 VAL A 30 7.940 -1.545 1.363 1.00 0.00 C ATOM 412 CG2 VAL A 30 8.423 0.405 -0.134 1.00 0.00 C ATOM 0 H VAL A 30 6.356 0.258 -1.834 1.00 0.00 H new ATOM 0 HA VAL A 30 7.971 -2.018 -1.358 1.00 0.00 H new ATOM 0 HB VAL A 30 6.504 -0.180 0.583 1.00 0.00 H new ATOM 0 HG11 VAL A 30 8.180 -0.922 2.225 1.00 0.00 H new ATOM 0 HG12 VAL A 30 7.180 -2.275 1.643 1.00 0.00 H new ATOM 0 HG13 VAL A 30 8.838 -2.066 1.031 1.00 0.00 H new ATOM 0 HG21 VAL A 30 8.657 1.002 0.747 1.00 0.00 H new ATOM 0 HG22 VAL A 30 9.334 -0.063 -0.507 1.00 0.00 H new ATOM 0 HG23 VAL A 30 8.003 1.049 -0.907 1.00 0.00 H new ATOM 422 N HIS A 31 4.795 -2.377 -0.984 1.00 0.00 N ATOM 423 CA HIS A 31 3.725 -3.316 -0.664 1.00 0.00 C ATOM 424 C HIS A 31 3.659 -4.437 -1.697 1.00 0.00 C ATOM 425 O HIS A 31 3.438 -5.598 -1.353 1.00 0.00 O ATOM 426 CB HIS A 31 2.382 -2.588 -0.597 1.00 0.00 C ATOM 427 CG HIS A 31 1.201 -3.510 -0.580 1.00 0.00 C ATOM 428 ND1 HIS A 31 0.750 -4.133 0.563 1.00 0.00 N ATOM 429 CD2 HIS A 31 0.377 -3.910 -1.576 1.00 0.00 C ATOM 430 CE1 HIS A 31 -0.300 -4.879 0.270 1.00 0.00 C ATOM 431 NE2 HIS A 31 -0.548 -4.761 -1.022 1.00 0.00 N ATOM 0 H HIS A 31 4.496 -1.564 -1.523 1.00 0.00 H new ATOM 0 HA HIS A 31 3.940 -3.756 0.310 1.00 0.00 H new ATOM 0 HB2 HIS A 31 2.360 -1.966 0.298 1.00 0.00 H new ATOM 0 HB3 HIS A 31 2.298 -1.919 -1.453 1.00 0.00 H new ATOM 0 HD1 HIS A 31 1.162 -4.034 1.491 1.00 0.00 H new ATOM 0 HD2 HIS A 31 0.436 -3.615 -2.613 1.00 0.00 H new ATOM 0 HE1 HIS A 31 -0.861 -5.483 0.968 1.00 0.00 H new ATOM 439 N GLN A 32 3.850 -4.081 -2.963 1.00 0.00 N ATOM 440 CA GLN A 32 3.811 -5.057 -4.045 1.00 0.00 C ATOM 441 C GLN A 32 4.829 -6.168 -3.813 1.00 0.00 C ATOM 442 O GLN A 32 4.627 -7.306 -4.238 1.00 0.00 O ATOM 443 CB GLN A 32 4.080 -4.374 -5.387 1.00 0.00 C ATOM 444 CG GLN A 32 3.034 -3.336 -5.762 1.00 0.00 C ATOM 445 CD GLN A 32 3.352 -2.634 -7.068 1.00 0.00 C ATOM 446 OE1 GLN A 32 4.479 -2.692 -7.559 1.00 0.00 O ATOM 447 NE2 GLN A 32 2.356 -1.965 -7.637 1.00 0.00 N ATOM 0 H GLN A 32 4.033 -3.124 -3.265 1.00 0.00 H new ATOM 0 HA GLN A 32 2.815 -5.500 -4.065 1.00 0.00 H new ATOM 0 HB2 GLN A 32 5.059 -3.895 -5.352 1.00 0.00 H new ATOM 0 HB3 GLN A 32 4.124 -5.132 -6.169 1.00 0.00 H new ATOM 0 HG2 GLN A 32 2.060 -3.819 -5.841 1.00 0.00 H new ATOM 0 HG3 GLN A 32 2.959 -2.596 -4.965 1.00 0.00 H new ATOM 0 HE21 GLN A 32 1.437 -1.944 -7.194 1.00 0.00 H new ATOM 0 HE22 GLN A 32 2.510 -1.472 -8.517 1.00 0.00 H new ATOM 456 N GLN A 33 5.923 -5.830 -3.138 1.00 0.00 N ATOM 457 CA GLN A 33 6.973 -6.800 -2.851 1.00 0.00 C ATOM 458 C GLN A 33 6.535 -7.770 -1.759 1.00 0.00 C ATOM 459 O GLN A 33 7.094 -8.859 -1.621 1.00 0.00 O ATOM 460 CB GLN A 33 8.257 -6.084 -2.429 1.00 0.00 C ATOM 461 CG GLN A 33 8.090 -5.215 -1.193 1.00 0.00 C ATOM 462 CD GLN A 33 9.364 -5.110 -0.378 1.00 0.00 C ATOM 463 OE1 GLN A 33 9.433 -5.591 0.754 1.00 0.00 O ATOM 464 NE2 GLN A 33 10.383 -4.477 -0.949 1.00 0.00 N ATOM 0 H GLN A 33 6.105 -4.892 -2.780 1.00 0.00 H new ATOM 0 HA GLN A 33 7.165 -7.369 -3.761 1.00 0.00 H new ATOM 0 HB2 GLN A 33 9.032 -6.827 -2.239 1.00 0.00 H new ATOM 0 HB3 GLN A 33 8.606 -5.464 -3.255 1.00 0.00 H new ATOM 0 HG2 GLN A 33 7.773 -4.217 -1.495 1.00 0.00 H new ATOM 0 HG3 GLN A 33 7.297 -5.626 -0.569 1.00 0.00 H new ATOM 0 HE21 GLN A 33 10.283 -4.093 -1.889 1.00 0.00 H new ATOM 0 HE22 GLN A 33 11.265 -4.375 -0.448 1.00 0.00 H new ATOM 473 N ILE A 34 5.534 -7.367 -0.984 1.00 0.00 N ATOM 474 CA ILE A 34 5.021 -8.201 0.096 1.00 0.00 C ATOM 475 C ILE A 34 4.457 -9.512 -0.442 1.00 0.00 C ATOM 476 O ILE A 34 4.353 -10.501 0.285 1.00 0.00 O ATOM 477 CB ILE A 34 3.924 -7.474 0.896 1.00 0.00 C ATOM 478 CG1 ILE A 34 3.800 -8.078 2.297 1.00 0.00 C ATOM 479 CG2 ILE A 34 2.594 -7.549 0.161 1.00 0.00 C ATOM 480 CD1 ILE A 34 3.252 -7.113 3.324 1.00 0.00 C ATOM 0 H ILE A 34 5.062 -6.468 -1.084 1.00 0.00 H new ATOM 0 HA ILE A 34 5.861 -8.413 0.757 1.00 0.00 H new ATOM 0 HB ILE A 34 4.202 -6.425 0.996 1.00 0.00 H new ATOM 0 HG12 ILE A 34 3.152 -8.953 2.251 1.00 0.00 H new ATOM 0 HG13 ILE A 34 4.781 -8.424 2.623 1.00 0.00 H new ATOM 0 HG21 ILE A 34 1.829 -7.031 0.739 1.00 0.00 H new ATOM 0 HG22 ILE A 34 2.692 -7.077 -0.817 1.00 0.00 H new ATOM 0 HG23 ILE A 34 2.307 -8.593 0.033 1.00 0.00 H new ATOM 0 HD11 ILE A 34 3.191 -7.609 4.293 1.00 0.00 H new ATOM 0 HD12 ILE A 34 3.911 -6.248 3.399 1.00 0.00 H new ATOM 0 HD13 ILE A 34 2.257 -6.785 3.021 1.00 0.00 H new ATOM 492 N HIS A 35 4.097 -9.514 -1.722 1.00 0.00 N ATOM 493 CA HIS A 35 3.546 -10.705 -2.359 1.00 0.00 C ATOM 494 C HIS A 35 4.656 -11.563 -2.959 1.00 0.00 C ATOM 495 O HIS A 35 4.512 -12.108 -4.054 1.00 0.00 O ATOM 496 CB HIS A 35 2.546 -10.311 -3.446 1.00 0.00 C ATOM 497 CG HIS A 35 1.545 -9.291 -2.998 1.00 0.00 C ATOM 498 ND1 HIS A 35 0.464 -9.597 -2.199 1.00 0.00 N ATOM 499 CD2 HIS A 35 1.467 -7.961 -3.240 1.00 0.00 C ATOM 500 CE1 HIS A 35 -0.237 -8.501 -1.971 1.00 0.00 C ATOM 501 NE2 HIS A 35 0.351 -7.494 -2.591 1.00 0.00 N ATOM 0 H HIS A 35 4.177 -8.705 -2.338 1.00 0.00 H new ATOM 0 HA HIS A 35 3.031 -11.290 -1.597 1.00 0.00 H new ATOM 0 HB2 HIS A 35 3.091 -9.920 -4.305 1.00 0.00 H new ATOM 0 HB3 HIS A 35 2.018 -11.203 -3.783 1.00 0.00 H new ATOM 0 HD1 HIS A 35 0.240 -10.525 -1.840 1.00 0.00 H new ATOM 0 HD2 HIS A 35 2.155 -7.376 -3.833 1.00 0.00 H new ATOM 0 HE1 HIS A 35 -1.138 -8.439 -1.378 1.00 0.00 H new ATOM 509 N THR A 36 5.765 -11.679 -2.235 1.00 0.00 N ATOM 510 CA THR A 36 6.900 -12.468 -2.697 1.00 0.00 C ATOM 511 C THR A 36 7.036 -13.757 -1.894 1.00 0.00 C ATOM 512 O THR A 36 7.423 -14.795 -2.429 1.00 0.00 O ATOM 513 CB THR A 36 8.215 -11.673 -2.595 1.00 0.00 C ATOM 514 OG1 THR A 36 9.307 -12.471 -3.066 1.00 0.00 O ATOM 515 CG2 THR A 36 8.478 -11.242 -1.161 1.00 0.00 C ATOM 0 H THR A 36 5.901 -11.236 -1.326 1.00 0.00 H new ATOM 0 HA THR A 36 6.711 -12.712 -3.742 1.00 0.00 H new ATOM 0 HB THR A 36 8.123 -10.781 -3.214 1.00 0.00 H new ATOM 0 HG1 THR A 36 10.139 -11.958 -2.999 1.00 0.00 H new ATOM 0 HG21 THR A 36 9.412 -10.682 -1.115 1.00 0.00 H new ATOM 0 HG22 THR A 36 7.659 -10.611 -0.815 1.00 0.00 H new ATOM 0 HG23 THR A 36 8.551 -12.123 -0.524 1.00 0.00 H new ATOM 523 N GLY A 37 6.713 -13.684 -0.607 1.00 0.00 N ATOM 524 CA GLY A 37 6.805 -14.853 0.249 1.00 0.00 C ATOM 525 C GLY A 37 7.960 -15.758 -0.129 1.00 0.00 C ATOM 526 O GLY A 37 7.795 -16.689 -0.917 1.00 0.00 O ATOM 0 H GLY A 37 6.389 -12.836 -0.141 1.00 0.00 H new ATOM 0 HA2 GLY A 37 6.922 -14.533 1.284 1.00 0.00 H new ATOM 0 HA3 GLY A 37 5.873 -15.415 0.192 1.00 0.00 H new ATOM 530 N GLU A 38 9.133 -15.484 0.433 1.00 0.00 N ATOM 531 CA GLU A 38 10.321 -16.280 0.147 1.00 0.00 C ATOM 532 C GLU A 38 10.208 -17.669 0.770 1.00 0.00 C ATOM 533 O GLU A 38 10.028 -17.806 1.980 1.00 0.00 O ATOM 534 CB GLU A 38 11.573 -15.574 0.672 1.00 0.00 C ATOM 535 CG GLU A 38 12.857 -16.033 0.001 1.00 0.00 C ATOM 536 CD GLU A 38 13.196 -15.216 -1.231 1.00 0.00 C ATOM 537 OE1 GLU A 38 12.259 -14.699 -1.875 1.00 0.00 O ATOM 538 OE2 GLU A 38 14.397 -15.094 -1.551 1.00 0.00 O ATOM 0 H GLU A 38 9.286 -14.718 1.088 1.00 0.00 H new ATOM 0 HA GLU A 38 10.401 -16.391 -0.934 1.00 0.00 H new ATOM 0 HB2 GLU A 38 11.461 -14.499 0.527 1.00 0.00 H new ATOM 0 HB3 GLU A 38 11.653 -15.745 1.746 1.00 0.00 H new ATOM 0 HG2 GLU A 38 13.679 -15.967 0.714 1.00 0.00 H new ATOM 0 HG3 GLU A 38 12.761 -17.082 -0.278 1.00 0.00 H new ATOM 545 N LYS A 39 10.314 -18.696 -0.066 1.00 0.00 N ATOM 546 CA LYS A 39 10.225 -20.075 0.400 1.00 0.00 C ATOM 547 C LYS A 39 11.116 -20.989 -0.434 1.00 0.00 C ATOM 548 O LYS A 39 11.398 -20.725 -1.603 1.00 0.00 O ATOM 549 CB LYS A 39 8.776 -20.562 0.339 1.00 0.00 C ATOM 550 CG LYS A 39 7.977 -20.256 1.594 1.00 0.00 C ATOM 551 CD LYS A 39 6.653 -21.001 1.608 1.00 0.00 C ATOM 552 CE LYS A 39 5.594 -20.240 2.391 1.00 0.00 C ATOM 553 NZ LYS A 39 5.284 -18.923 1.770 1.00 0.00 N ATOM 0 H LYS A 39 10.462 -18.599 -1.071 1.00 0.00 H new ATOM 0 HA LYS A 39 10.569 -20.107 1.434 1.00 0.00 H new ATOM 0 HB2 LYS A 39 8.283 -20.101 -0.517 1.00 0.00 H new ATOM 0 HB3 LYS A 39 8.770 -21.639 0.169 1.00 0.00 H new ATOM 0 HG2 LYS A 39 8.560 -20.531 2.473 1.00 0.00 H new ATOM 0 HG3 LYS A 39 7.793 -19.184 1.656 1.00 0.00 H new ATOM 0 HD2 LYS A 39 6.310 -21.155 0.585 1.00 0.00 H new ATOM 0 HD3 LYS A 39 6.794 -21.988 2.049 1.00 0.00 H new ATOM 0 HE2 LYS A 39 4.684 -20.838 2.447 1.00 0.00 H new ATOM 0 HE3 LYS A 39 5.939 -20.087 3.414 1.00 0.00 H new ATOM 0 HZ1 LYS A 39 4.317 -18.638 2.025 1.00 0.00 H new ATOM 0 HZ2 LYS A 39 5.957 -18.209 2.115 1.00 0.00 H new ATOM 0 HZ3 LYS A 39 5.361 -19.000 0.736 1.00 0.00 H new ATOM 567 N PRO A 40 11.570 -22.093 0.178 1.00 0.00 N ATOM 568 CA PRO A 40 12.434 -23.070 -0.490 1.00 0.00 C ATOM 569 C PRO A 40 11.696 -23.855 -1.569 1.00 0.00 C ATOM 570 O PRO A 40 12.291 -24.275 -2.561 1.00 0.00 O ATOM 571 CB PRO A 40 12.864 -24.001 0.647 1.00 0.00 C ATOM 572 CG PRO A 40 11.778 -23.886 1.661 1.00 0.00 C ATOM 573 CD PRO A 40 11.274 -22.472 1.570 1.00 0.00 C ATOM 0 HA PRO A 40 13.266 -22.591 -1.005 1.00 0.00 H new ATOM 0 HB2 PRO A 40 12.973 -25.028 0.298 1.00 0.00 H new ATOM 0 HB3 PRO A 40 13.826 -23.701 1.062 1.00 0.00 H new ATOM 0 HG2 PRO A 40 10.979 -24.599 1.459 1.00 0.00 H new ATOM 0 HG3 PRO A 40 12.153 -24.103 2.661 1.00 0.00 H new ATOM 0 HD2 PRO A 40 10.207 -22.411 1.785 1.00 0.00 H new ATOM 0 HD3 PRO A 40 11.780 -21.819 2.281 1.00 0.00 H new ATOM 581 N SER A 41 10.396 -24.047 -1.370 1.00 0.00 N ATOM 582 CA SER A 41 9.577 -24.784 -2.325 1.00 0.00 C ATOM 583 C SER A 41 8.898 -23.832 -3.306 1.00 0.00 C ATOM 584 O SER A 41 8.481 -22.736 -2.937 1.00 0.00 O ATOM 585 CB SER A 41 8.523 -25.615 -1.591 1.00 0.00 C ATOM 586 OG SER A 41 8.004 -26.634 -2.428 1.00 0.00 O ATOM 0 H SER A 41 9.887 -23.702 -0.556 1.00 0.00 H new ATOM 0 HA SER A 41 10.230 -25.453 -2.886 1.00 0.00 H new ATOM 0 HB2 SER A 41 8.963 -26.061 -0.699 1.00 0.00 H new ATOM 0 HB3 SER A 41 7.713 -24.967 -1.256 1.00 0.00 H new ATOM 0 HG SER A 41 7.334 -27.152 -1.935 1.00 0.00 H new ATOM 592 N GLY A 42 8.792 -24.262 -4.560 1.00 0.00 N ATOM 593 CA GLY A 42 8.164 -23.437 -5.576 1.00 0.00 C ATOM 594 C GLY A 42 7.163 -24.209 -6.412 1.00 0.00 C ATOM 595 O GLY A 42 7.140 -25.440 -6.412 1.00 0.00 O ATOM 0 H GLY A 42 9.130 -25.166 -4.890 1.00 0.00 H new ATOM 0 HA2 GLY A 42 7.662 -22.596 -5.098 1.00 0.00 H new ATOM 0 HA3 GLY A 42 8.932 -23.020 -6.227 1.00 0.00 H new ATOM 599 N PRO A 43 6.309 -23.479 -7.145 1.00 0.00 N ATOM 600 CA PRO A 43 5.284 -24.083 -8.002 1.00 0.00 C ATOM 601 C PRO A 43 5.884 -24.781 -9.218 1.00 0.00 C ATOM 602 O PRO A 43 6.053 -24.172 -10.274 1.00 0.00 O ATOM 603 CB PRO A 43 4.436 -22.885 -8.437 1.00 0.00 C ATOM 604 CG PRO A 43 5.353 -21.716 -8.342 1.00 0.00 C ATOM 605 CD PRO A 43 6.278 -22.008 -7.193 1.00 0.00 C ATOM 0 HA PRO A 43 4.719 -24.856 -7.481 1.00 0.00 H new ATOM 0 HB2 PRO A 43 4.062 -23.013 -9.453 1.00 0.00 H new ATOM 0 HB3 PRO A 43 3.567 -22.760 -7.791 1.00 0.00 H new ATOM 0 HG2 PRO A 43 5.912 -21.582 -9.268 1.00 0.00 H new ATOM 0 HG3 PRO A 43 4.795 -20.795 -8.170 1.00 0.00 H new ATOM 0 HD2 PRO A 43 7.271 -21.590 -7.360 1.00 0.00 H new ATOM 0 HD3 PRO A 43 5.907 -21.583 -6.260 1.00 0.00 H new ATOM 613 N SER A 44 6.202 -26.062 -9.062 1.00 0.00 N ATOM 614 CA SER A 44 6.786 -26.842 -10.147 1.00 0.00 C ATOM 615 C SER A 44 5.703 -27.574 -10.933 1.00 0.00 C ATOM 616 O SER A 44 5.857 -28.744 -11.281 1.00 0.00 O ATOM 617 CB SER A 44 7.798 -27.847 -9.593 1.00 0.00 C ATOM 618 OG SER A 44 7.147 -28.891 -8.890 1.00 0.00 O ATOM 0 H SER A 44 6.065 -26.582 -8.195 1.00 0.00 H new ATOM 0 HA SER A 44 7.298 -26.155 -10.821 1.00 0.00 H new ATOM 0 HB2 SER A 44 8.385 -28.266 -10.411 1.00 0.00 H new ATOM 0 HB3 SER A 44 8.496 -27.337 -8.929 1.00 0.00 H new ATOM 0 HG SER A 44 6.540 -29.365 -9.496 1.00 0.00 H new ATOM 624 N SER A 45 4.607 -26.875 -11.210 1.00 0.00 N ATOM 625 CA SER A 45 3.495 -27.458 -11.952 1.00 0.00 C ATOM 626 C SER A 45 4.004 -28.375 -13.060 1.00 0.00 C ATOM 627 O SER A 45 3.651 -29.553 -13.118 1.00 0.00 O ATOM 628 CB SER A 45 2.619 -26.356 -12.549 1.00 0.00 C ATOM 629 OG SER A 45 1.906 -25.667 -11.537 1.00 0.00 O ATOM 0 H SER A 45 4.465 -25.904 -10.932 1.00 0.00 H new ATOM 0 HA SER A 45 2.898 -28.050 -11.259 1.00 0.00 H new ATOM 0 HB2 SER A 45 3.241 -25.653 -13.103 1.00 0.00 H new ATOM 0 HB3 SER A 45 1.917 -26.791 -13.261 1.00 0.00 H new ATOM 0 HG SER A 45 1.355 -24.967 -11.944 1.00 0.00 H new ATOM 635 N GLY A 46 4.836 -27.826 -13.940 1.00 0.00 N ATOM 636 CA GLY A 46 5.380 -28.607 -15.035 1.00 0.00 C ATOM 637 C GLY A 46 6.286 -27.791 -15.935 1.00 0.00 C ATOM 638 O GLY A 46 6.324 -28.047 -17.138 1.00 0.00 O ATOM 0 H GLY A 46 5.143 -26.854 -13.914 1.00 0.00 H new ATOM 0 HA2 GLY A 46 5.939 -29.452 -14.632 1.00 0.00 H new ATOM 0 HA3 GLY A 46 4.561 -29.018 -15.626 1.00 0.00 H new TER 642 GLY A 46 HETATM 643 ZN ZN A 201 -1.158 -6.037 -2.575 1.00 0.00 ZN