USER MOD reduce.3.24.130724 H: found=0, std=0, add=309, rem=0, adj=18 USER MOD reduce.3.24.130724 removed 307 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 181 ZNZN :(H bumps) USER MOD NoAdj-H: A 35 HIS HE2 : A 35 HIS NE2 : A 181 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 USER MOD Single : A 6 SER OG : rot 180:sc= 0 USER MOD Single : A 11 LYS NZ :NH3+ 155:sc= -0.101 (180deg=-0.6) USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD Single : A 14 GLN : amide:sc= 0 K(o=0,f=-0.72) USER MOD Single : A 16 SER OG : rot 180:sc= 0 USER MOD Single : A 20 LYS NZ :NH3+ -163:sc= -0.0134 (180deg=-0.173) USER MOD Single : A 21 SER OG : rot 180:sc= -0.818 USER MOD Single : A 23 SER OG : rot 180:sc= 0 USER MOD Single : A 25 SER OG : rot 180:sc= -0.0351 USER MOD Single : A 26 TYR OH : rot 180:sc= 0 USER MOD Single : A 29 THR OG1 : rot 180:sc=0.000248 USER MOD Single : A 30 GLN : amide:sc= -0.175 K(o=-0.17,f=-0.88) USER MOD Single : A 34 THR OG1 : rot 180:sc= 0 USER MOD Single : A 36 THR OG1 : rot 180:sc= 0 USER MOD Single : A 39 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 41 SER OG : rot 180:sc= 0 USER MOD Single : A 44 SER OG : rot 54:sc= 1.27 USER MOD Single : A 45 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -3.204 -30.615 -12.348 1.00 0.00 N ATOM 2 CA GLY A 1 -2.967 -29.446 -13.175 1.00 0.00 C ATOM 3 C GLY A 1 -1.646 -28.773 -12.861 1.00 0.00 C ATOM 4 O GLY A 1 -1.466 -28.216 -11.778 1.00 0.00 O ATOM 0 H1 GLY A 1 -4.119 -31.039 -12.601 1.00 0.00 H new ATOM 0 H2 GLY A 1 -2.446 -31.310 -12.503 1.00 0.00 H new ATOM 0 H3 GLY A 1 -3.217 -30.335 -11.347 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -2.982 -29.738 -14.225 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -3.778 -28.732 -13.031 1.00 0.00 H new ATOM 8 N SER A 2 -0.717 -28.826 -13.811 1.00 0.00 N ATOM 9 CA SER A 2 0.598 -28.221 -13.629 1.00 0.00 C ATOM 10 C SER A 2 1.076 -27.563 -14.919 1.00 0.00 C ATOM 11 O SER A 2 0.457 -27.713 -15.972 1.00 0.00 O ATOM 12 CB SER A 2 1.609 -29.276 -13.175 1.00 0.00 C ATOM 13 OG SER A 2 1.930 -30.162 -14.233 1.00 0.00 O ATOM 0 H SER A 2 -0.851 -29.281 -14.714 1.00 0.00 H new ATOM 0 HA SER A 2 0.515 -27.453 -12.860 1.00 0.00 H new ATOM 0 HB2 SER A 2 2.515 -28.786 -12.819 1.00 0.00 H new ATOM 0 HB3 SER A 2 1.200 -29.839 -12.336 1.00 0.00 H new ATOM 0 HG SER A 2 2.579 -30.826 -13.918 1.00 0.00 H new ATOM 19 N SER A 3 2.183 -26.833 -14.828 1.00 0.00 N ATOM 20 CA SER A 3 2.744 -26.147 -15.986 1.00 0.00 C ATOM 21 C SER A 3 1.683 -25.300 -16.683 1.00 0.00 C ATOM 22 O SER A 3 1.602 -25.273 -17.910 1.00 0.00 O ATOM 23 CB SER A 3 3.331 -27.161 -16.971 1.00 0.00 C ATOM 24 OG SER A 3 4.349 -27.934 -16.359 1.00 0.00 O ATOM 0 H SER A 3 2.709 -26.701 -13.964 1.00 0.00 H new ATOM 0 HA SER A 3 3.539 -25.488 -15.637 1.00 0.00 H new ATOM 0 HB2 SER A 3 2.541 -27.817 -17.336 1.00 0.00 H new ATOM 0 HB3 SER A 3 3.737 -26.639 -17.837 1.00 0.00 H new ATOM 0 HG SER A 3 4.707 -28.575 -17.008 1.00 0.00 H new ATOM 30 N GLY A 4 0.871 -24.609 -15.889 1.00 0.00 N ATOM 31 CA GLY A 4 -0.175 -23.771 -16.445 1.00 0.00 C ATOM 32 C GLY A 4 -0.902 -22.970 -15.384 1.00 0.00 C ATOM 33 O GLY A 4 -0.279 -22.416 -14.478 1.00 0.00 O ATOM 0 H GLY A 4 0.919 -24.615 -14.870 1.00 0.00 H new ATOM 0 HA2 GLY A 4 0.260 -23.089 -17.176 1.00 0.00 H new ATOM 0 HA3 GLY A 4 -0.891 -24.396 -16.979 1.00 0.00 H new ATOM 37 N SER A 5 -2.225 -22.907 -15.496 1.00 0.00 N ATOM 38 CA SER A 5 -3.038 -22.163 -14.541 1.00 0.00 C ATOM 39 C SER A 5 -4.010 -23.089 -13.817 1.00 0.00 C ATOM 40 O SER A 5 -4.440 -24.105 -14.363 1.00 0.00 O ATOM 41 CB SER A 5 -3.811 -21.051 -15.254 1.00 0.00 C ATOM 42 OG SER A 5 -4.562 -21.568 -16.339 1.00 0.00 O ATOM 0 H SER A 5 -2.756 -23.362 -16.238 1.00 0.00 H new ATOM 0 HA SER A 5 -2.371 -21.717 -13.804 1.00 0.00 H new ATOM 0 HB2 SER A 5 -4.479 -20.557 -14.548 1.00 0.00 H new ATOM 0 HB3 SER A 5 -3.115 -20.295 -15.617 1.00 0.00 H new ATOM 0 HG SER A 5 -5.048 -20.839 -16.777 1.00 0.00 H new ATOM 48 N SER A 6 -4.352 -22.731 -12.583 1.00 0.00 N ATOM 49 CA SER A 6 -5.269 -23.531 -11.781 1.00 0.00 C ATOM 50 C SER A 6 -6.718 -23.246 -12.166 1.00 0.00 C ATOM 51 O SER A 6 -7.532 -24.160 -12.284 1.00 0.00 O ATOM 52 CB SER A 6 -5.060 -23.247 -10.292 1.00 0.00 C ATOM 53 OG SER A 6 -5.891 -24.072 -9.494 1.00 0.00 O ATOM 0 H SER A 6 -4.007 -21.892 -12.117 1.00 0.00 H new ATOM 0 HA SER A 6 -5.059 -24.583 -11.976 1.00 0.00 H new ATOM 0 HB2 SER A 6 -4.016 -23.415 -10.030 1.00 0.00 H new ATOM 0 HB3 SER A 6 -5.276 -22.199 -10.085 1.00 0.00 H new ATOM 0 HG SER A 6 -5.738 -23.872 -8.547 1.00 0.00 H new ATOM 59 N GLY A 7 -7.031 -21.968 -12.360 1.00 0.00 N ATOM 60 CA GLY A 7 -8.381 -21.584 -12.729 1.00 0.00 C ATOM 61 C GLY A 7 -8.483 -20.121 -13.112 1.00 0.00 C ATOM 62 O GLY A 7 -8.044 -19.724 -14.191 1.00 0.00 O ATOM 0 H GLY A 7 -6.374 -21.193 -12.268 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -8.715 -22.199 -13.564 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -9.054 -21.786 -11.895 1.00 0.00 H new ATOM 66 N GLU A 8 -9.064 -19.317 -12.227 1.00 0.00 N ATOM 67 CA GLU A 8 -9.224 -17.890 -12.481 1.00 0.00 C ATOM 68 C GLU A 8 -8.727 -17.068 -11.295 1.00 0.00 C ATOM 69 O GLU A 8 -8.801 -17.506 -10.147 1.00 0.00 O ATOM 70 CB GLU A 8 -10.691 -17.561 -12.764 1.00 0.00 C ATOM 71 CG GLU A 8 -11.609 -17.797 -11.576 1.00 0.00 C ATOM 72 CD GLU A 8 -13.044 -18.058 -11.990 1.00 0.00 C ATOM 73 OE1 GLU A 8 -13.586 -17.259 -12.783 1.00 0.00 O ATOM 74 OE2 GLU A 8 -13.625 -19.059 -11.521 1.00 0.00 O ATOM 0 H GLU A 8 -9.432 -19.629 -11.328 1.00 0.00 H new ATOM 0 HA GLU A 8 -8.626 -17.633 -13.356 1.00 0.00 H new ATOM 0 HB2 GLU A 8 -10.768 -16.518 -13.070 1.00 0.00 H new ATOM 0 HB3 GLU A 8 -11.035 -18.166 -13.603 1.00 0.00 H new ATOM 0 HG2 GLU A 8 -11.241 -18.646 -11.000 1.00 0.00 H new ATOM 0 HG3 GLU A 8 -11.577 -16.928 -10.919 1.00 0.00 H new ATOM 81 N GLY A 9 -8.220 -15.873 -11.582 1.00 0.00 N ATOM 82 CA GLY A 9 -7.717 -15.009 -10.531 1.00 0.00 C ATOM 83 C GLY A 9 -7.159 -13.706 -11.068 1.00 0.00 C ATOM 84 O GLY A 9 -5.973 -13.420 -10.909 1.00 0.00 O ATOM 0 H GLY A 9 -8.149 -15.488 -12.524 1.00 0.00 H new ATOM 0 HA2 GLY A 9 -8.520 -14.794 -9.827 1.00 0.00 H new ATOM 0 HA3 GLY A 9 -6.939 -15.533 -9.976 1.00 0.00 H new ATOM 88 N GLU A 10 -8.015 -12.916 -11.708 1.00 0.00 N ATOM 89 CA GLU A 10 -7.599 -11.638 -12.273 1.00 0.00 C ATOM 90 C GLU A 10 -8.166 -10.475 -11.465 1.00 0.00 C ATOM 91 O GLU A 10 -9.349 -10.459 -11.123 1.00 0.00 O ATOM 92 CB GLU A 10 -8.050 -11.528 -13.731 1.00 0.00 C ATOM 93 CG GLU A 10 -9.529 -11.218 -13.889 1.00 0.00 C ATOM 94 CD GLU A 10 -10.013 -11.392 -15.315 1.00 0.00 C ATOM 95 OE1 GLU A 10 -9.369 -10.842 -16.232 1.00 0.00 O ATOM 96 OE2 GLU A 10 -11.037 -12.079 -15.514 1.00 0.00 O ATOM 0 H GLU A 10 -9.001 -13.138 -11.848 1.00 0.00 H new ATOM 0 HA GLU A 10 -6.511 -11.590 -12.232 1.00 0.00 H new ATOM 0 HB2 GLU A 10 -7.469 -10.748 -14.224 1.00 0.00 H new ATOM 0 HB3 GLU A 10 -7.827 -12.464 -14.243 1.00 0.00 H new ATOM 0 HG2 GLU A 10 -10.105 -11.870 -13.232 1.00 0.00 H new ATOM 0 HG3 GLU A 10 -9.718 -10.194 -13.568 1.00 0.00 H new ATOM 103 N LYS A 11 -7.314 -9.501 -11.162 1.00 0.00 N ATOM 104 CA LYS A 11 -7.728 -8.333 -10.394 1.00 0.00 C ATOM 105 C LYS A 11 -7.807 -7.097 -11.285 1.00 0.00 C ATOM 106 O LYS A 11 -7.008 -6.911 -12.202 1.00 0.00 O ATOM 107 CB LYS A 11 -6.753 -8.082 -9.241 1.00 0.00 C ATOM 108 CG LYS A 11 -5.350 -7.724 -9.698 1.00 0.00 C ATOM 109 CD LYS A 11 -4.307 -8.141 -8.676 1.00 0.00 C ATOM 110 CE LYS A 11 -3.973 -9.621 -8.793 1.00 0.00 C ATOM 111 NZ LYS A 11 -3.353 -9.947 -10.107 1.00 0.00 N ATOM 0 H LYS A 11 -6.332 -9.498 -11.437 1.00 0.00 H new ATOM 0 HA LYS A 11 -8.719 -8.530 -9.986 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -7.140 -7.276 -8.618 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -6.706 -8.973 -8.615 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -5.142 -8.210 -10.651 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -5.285 -6.649 -9.868 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -3.402 -7.550 -8.816 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -4.674 -7.928 -7.672 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -3.293 -9.904 -7.990 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -4.881 -10.210 -8.664 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -2.771 -10.804 -10.013 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 -4.100 -10.111 -10.812 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -2.755 -9.154 -10.415 1.00 0.00 H new ATOM 125 N PRO A 12 -8.792 -6.230 -11.009 1.00 0.00 N ATOM 126 CA PRO A 12 -8.997 -4.995 -11.773 1.00 0.00 C ATOM 127 C PRO A 12 -7.894 -3.971 -11.527 1.00 0.00 C ATOM 128 O PRO A 12 -7.697 -3.054 -12.324 1.00 0.00 O ATOM 129 CB PRO A 12 -10.338 -4.473 -11.250 1.00 0.00 C ATOM 130 CG PRO A 12 -10.459 -5.045 -9.880 1.00 0.00 C ATOM 131 CD PRO A 12 -9.782 -6.387 -9.930 1.00 0.00 C ATOM 0 HA PRO A 12 -8.984 -5.174 -12.848 1.00 0.00 H new ATOM 0 HB2 PRO A 12 -10.357 -3.383 -11.227 1.00 0.00 H new ATOM 0 HB3 PRO A 12 -11.163 -4.793 -11.887 1.00 0.00 H new ATOM 0 HG2 PRO A 12 -9.985 -4.396 -9.143 1.00 0.00 H new ATOM 0 HG3 PRO A 12 -11.505 -5.146 -9.590 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -9.306 -6.633 -8.981 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -10.490 -7.186 -10.148 1.00 0.00 H new ATOM 139 N TYR A 13 -7.178 -4.135 -10.420 1.00 0.00 N ATOM 140 CA TYR A 13 -6.095 -3.223 -10.069 1.00 0.00 C ATOM 141 C TYR A 13 -4.933 -3.978 -9.432 1.00 0.00 C ATOM 142 O TYR A 13 -5.100 -4.653 -8.416 1.00 0.00 O ATOM 143 CB TYR A 13 -6.602 -2.142 -9.113 1.00 0.00 C ATOM 144 CG TYR A 13 -7.888 -1.489 -9.564 1.00 0.00 C ATOM 145 CD1 TYR A 13 -7.879 -0.468 -10.506 1.00 0.00 C ATOM 146 CD2 TYR A 13 -9.114 -1.893 -9.048 1.00 0.00 C ATOM 147 CE1 TYR A 13 -9.052 0.132 -10.920 1.00 0.00 C ATOM 148 CE2 TYR A 13 -10.292 -1.300 -9.458 1.00 0.00 C ATOM 149 CZ TYR A 13 -10.256 -0.287 -10.394 1.00 0.00 C ATOM 150 OH TYR A 13 -11.427 0.307 -10.805 1.00 0.00 O ATOM 0 H TYR A 13 -7.328 -4.890 -9.751 1.00 0.00 H new ATOM 0 HA TYR A 13 -5.739 -2.751 -10.985 1.00 0.00 H new ATOM 0 HB2 TYR A 13 -6.754 -2.583 -8.128 1.00 0.00 H new ATOM 0 HB3 TYR A 13 -5.834 -1.376 -9.004 1.00 0.00 H new ATOM 0 HD1 TYR A 13 -6.939 -0.138 -10.922 1.00 0.00 H new ATOM 0 HD2 TYR A 13 -9.146 -2.684 -8.314 1.00 0.00 H new ATOM 0 HE1 TYR A 13 -9.027 0.926 -11.652 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -11.236 -1.627 -9.048 1.00 0.00 H new ATOM 0 HH TYR A 13 -12.184 -0.105 -10.339 1.00 0.00 H new ATOM 160 N GLN A 14 -3.755 -3.858 -10.036 1.00 0.00 N ATOM 161 CA GLN A 14 -2.564 -4.529 -9.529 1.00 0.00 C ATOM 162 C GLN A 14 -1.386 -3.563 -9.455 1.00 0.00 C ATOM 163 O GLN A 14 -0.872 -3.115 -10.479 1.00 0.00 O ATOM 164 CB GLN A 14 -2.207 -5.721 -10.418 1.00 0.00 C ATOM 165 CG GLN A 14 -1.043 -6.545 -9.891 1.00 0.00 C ATOM 166 CD GLN A 14 -0.560 -7.578 -10.890 1.00 0.00 C ATOM 167 OE1 GLN A 14 -1.240 -7.872 -11.874 1.00 0.00 O ATOM 168 NE2 GLN A 14 0.619 -8.136 -10.642 1.00 0.00 N ATOM 0 H GLN A 14 -3.600 -3.302 -10.877 1.00 0.00 H new ATOM 0 HA GLN A 14 -2.780 -4.888 -8.523 1.00 0.00 H new ATOM 0 HB2 GLN A 14 -3.081 -6.364 -10.518 1.00 0.00 H new ATOM 0 HB3 GLN A 14 -1.962 -5.359 -11.417 1.00 0.00 H new ATOM 0 HG2 GLN A 14 -0.218 -5.880 -9.635 1.00 0.00 H new ATOM 0 HG3 GLN A 14 -1.345 -7.047 -8.972 1.00 0.00 H new ATOM 0 HE21 GLN A 14 1.149 -7.862 -9.814 1.00 0.00 H new ATOM 0 HE22 GLN A 14 0.995 -8.838 -11.279 1.00 0.00 H new ATOM 177 N CYS A 15 -0.963 -3.247 -8.235 1.00 0.00 N ATOM 178 CA CYS A 15 0.154 -2.334 -8.026 1.00 0.00 C ATOM 179 C CYS A 15 1.444 -2.913 -8.599 1.00 0.00 C ATOM 180 O CYS A 15 2.058 -3.798 -8.003 1.00 0.00 O ATOM 181 CB CYS A 15 0.331 -2.044 -6.534 1.00 0.00 C ATOM 182 SG CYS A 15 1.481 -0.678 -6.173 1.00 0.00 S ATOM 0 H CYS A 15 -1.377 -3.610 -7.376 1.00 0.00 H new ATOM 0 HA CYS A 15 -0.068 -1.402 -8.546 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -0.642 -1.809 -6.103 1.00 0.00 H new ATOM 0 HB3 CYS A 15 0.689 -2.947 -6.039 1.00 0.00 H new ATOM 187 N SER A 16 1.850 -2.407 -9.760 1.00 0.00 N ATOM 188 CA SER A 16 3.065 -2.875 -10.416 1.00 0.00 C ATOM 189 C SER A 16 4.302 -2.472 -9.620 1.00 0.00 C ATOM 190 O SER A 16 5.242 -3.253 -9.477 1.00 0.00 O ATOM 191 CB SER A 16 3.152 -2.313 -11.836 1.00 0.00 C ATOM 192 OG SER A 16 4.176 -2.955 -12.576 1.00 0.00 O ATOM 0 H SER A 16 1.355 -1.673 -10.265 1.00 0.00 H new ATOM 0 HA SER A 16 3.026 -3.963 -10.466 1.00 0.00 H new ATOM 0 HB2 SER A 16 2.196 -2.445 -12.342 1.00 0.00 H new ATOM 0 HB3 SER A 16 3.346 -1.241 -11.795 1.00 0.00 H new ATOM 0 HG SER A 16 4.211 -2.579 -13.480 1.00 0.00 H new ATOM 198 N GLU A 17 4.293 -1.247 -9.104 1.00 0.00 N ATOM 199 CA GLU A 17 5.415 -0.739 -8.323 1.00 0.00 C ATOM 200 C GLU A 17 6.021 -1.842 -7.461 1.00 0.00 C ATOM 201 O GLU A 17 7.194 -2.188 -7.609 1.00 0.00 O ATOM 202 CB GLU A 17 4.963 0.425 -7.439 1.00 0.00 C ATOM 203 CG GLU A 17 4.453 1.623 -8.222 1.00 0.00 C ATOM 204 CD GLU A 17 5.575 2.480 -8.775 1.00 0.00 C ATOM 205 OE1 GLU A 17 6.558 1.908 -9.292 1.00 0.00 O ATOM 206 OE2 GLU A 17 5.472 3.721 -8.690 1.00 0.00 O ATOM 0 H GLU A 17 3.522 -0.588 -9.213 1.00 0.00 H new ATOM 0 HA GLU A 17 6.177 -0.384 -9.017 1.00 0.00 H new ATOM 0 HB2 GLU A 17 4.176 0.077 -6.770 1.00 0.00 H new ATOM 0 HB3 GLU A 17 5.798 0.740 -6.813 1.00 0.00 H new ATOM 0 HG2 GLU A 17 3.828 1.275 -9.044 1.00 0.00 H new ATOM 0 HG3 GLU A 17 3.821 2.232 -7.576 1.00 0.00 H new ATOM 213 N CYS A 18 5.214 -2.391 -6.559 1.00 0.00 N ATOM 214 CA CYS A 18 5.669 -3.454 -5.671 1.00 0.00 C ATOM 215 C CYS A 18 5.113 -4.805 -6.111 1.00 0.00 C ATOM 216 O CYS A 18 5.841 -5.793 -6.188 1.00 0.00 O ATOM 217 CB CYS A 18 5.246 -3.160 -4.231 1.00 0.00 C ATOM 218 SG CYS A 18 3.463 -2.850 -4.028 1.00 0.00 S ATOM 0 H CYS A 18 4.241 -2.117 -6.424 1.00 0.00 H new ATOM 0 HA CYS A 18 6.757 -3.495 -5.721 1.00 0.00 H new ATOM 0 HB2 CYS A 18 5.531 -4.002 -3.601 1.00 0.00 H new ATOM 0 HB3 CYS A 18 5.798 -2.292 -3.872 1.00 0.00 H new ATOM 223 N GLY A 19 3.815 -4.839 -6.399 1.00 0.00 N ATOM 224 CA GLY A 19 3.182 -6.073 -6.827 1.00 0.00 C ATOM 225 C GLY A 19 2.092 -6.526 -5.876 1.00 0.00 C ATOM 226 O GLY A 19 1.974 -7.714 -5.575 1.00 0.00 O ATOM 0 H GLY A 19 3.191 -4.034 -6.344 1.00 0.00 H new ATOM 0 HA2 GLY A 19 2.758 -5.934 -7.821 1.00 0.00 H new ATOM 0 HA3 GLY A 19 3.937 -6.855 -6.909 1.00 0.00 H new ATOM 230 N LYS A 20 1.293 -5.577 -5.399 1.00 0.00 N ATOM 231 CA LYS A 20 0.207 -5.884 -4.476 1.00 0.00 C ATOM 232 C LYS A 20 -1.146 -5.766 -5.170 1.00 0.00 C ATOM 233 O LYS A 20 -1.222 -5.416 -6.348 1.00 0.00 O ATOM 234 CB LYS A 20 0.257 -4.945 -3.268 1.00 0.00 C ATOM 235 CG LYS A 20 -0.439 -5.500 -2.038 1.00 0.00 C ATOM 236 CD LYS A 20 0.192 -4.978 -0.758 1.00 0.00 C ATOM 237 CE LYS A 20 1.376 -5.832 -0.332 1.00 0.00 C ATOM 238 NZ LYS A 20 0.944 -7.156 0.195 1.00 0.00 N ATOM 0 H LYS A 20 1.377 -4.589 -5.637 1.00 0.00 H new ATOM 0 HA LYS A 20 0.332 -6.912 -4.135 1.00 0.00 H new ATOM 0 HB2 LYS A 20 1.298 -4.737 -3.023 1.00 0.00 H new ATOM 0 HB3 LYS A 20 -0.203 -3.994 -3.538 1.00 0.00 H new ATOM 0 HG2 LYS A 20 -1.494 -5.228 -2.062 1.00 0.00 H new ATOM 0 HG3 LYS A 20 -0.390 -6.589 -2.051 1.00 0.00 H new ATOM 0 HD2 LYS A 20 0.519 -3.949 -0.906 1.00 0.00 H new ATOM 0 HD3 LYS A 20 -0.553 -4.965 0.037 1.00 0.00 H new ATOM 0 HE2 LYS A 20 2.042 -5.979 -1.182 1.00 0.00 H new ATOM 0 HE3 LYS A 20 1.947 -5.306 0.433 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 1.723 -7.587 0.732 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 0.122 -7.030 0.819 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 0.685 -7.777 -0.598 1.00 0.00 H new ATOM 252 N SER A 21 -2.212 -6.058 -4.432 1.00 0.00 N ATOM 253 CA SER A 21 -3.563 -5.987 -4.977 1.00 0.00 C ATOM 254 C SER A 21 -4.493 -5.239 -4.027 1.00 0.00 C ATOM 255 O SER A 21 -4.274 -5.215 -2.816 1.00 0.00 O ATOM 256 CB SER A 21 -4.105 -7.393 -5.238 1.00 0.00 C ATOM 257 OG SER A 21 -5.459 -7.349 -5.654 1.00 0.00 O ATOM 0 H SER A 21 -2.166 -6.346 -3.455 1.00 0.00 H new ATOM 0 HA SER A 21 -3.520 -5.442 -5.920 1.00 0.00 H new ATOM 0 HB2 SER A 21 -3.502 -7.882 -6.003 1.00 0.00 H new ATOM 0 HB3 SER A 21 -4.019 -7.993 -4.332 1.00 0.00 H new ATOM 0 HG SER A 21 -5.781 -8.260 -5.816 1.00 0.00 H new ATOM 263 N PHE A 22 -5.533 -4.629 -4.586 1.00 0.00 N ATOM 264 CA PHE A 22 -6.498 -3.879 -3.791 1.00 0.00 C ATOM 265 C PHE A 22 -7.853 -3.821 -4.491 1.00 0.00 C ATOM 266 O PHE A 22 -7.940 -3.476 -5.669 1.00 0.00 O ATOM 267 CB PHE A 22 -5.984 -2.461 -3.531 1.00 0.00 C ATOM 268 CG PHE A 22 -4.741 -2.419 -2.689 1.00 0.00 C ATOM 269 CD1 PHE A 22 -4.826 -2.368 -1.307 1.00 0.00 C ATOM 270 CD2 PHE A 22 -3.488 -2.431 -3.280 1.00 0.00 C ATOM 271 CE1 PHE A 22 -3.683 -2.328 -0.531 1.00 0.00 C ATOM 272 CE2 PHE A 22 -2.342 -2.392 -2.508 1.00 0.00 C ATOM 273 CZ PHE A 22 -2.440 -2.342 -1.132 1.00 0.00 C ATOM 0 H PHE A 22 -5.729 -4.639 -5.587 1.00 0.00 H new ATOM 0 HA PHE A 22 -6.624 -4.393 -2.838 1.00 0.00 H new ATOM 0 HB2 PHE A 22 -5.783 -1.975 -4.486 1.00 0.00 H new ATOM 0 HB3 PHE A 22 -6.767 -1.884 -3.038 1.00 0.00 H new ATOM 0 HD1 PHE A 22 -5.796 -2.359 -0.831 1.00 0.00 H new ATOM 0 HD2 PHE A 22 -3.406 -2.471 -4.356 1.00 0.00 H new ATOM 0 HE1 PHE A 22 -3.762 -2.286 0.545 1.00 0.00 H new ATOM 0 HE2 PHE A 22 -1.371 -2.401 -2.981 1.00 0.00 H new ATOM 0 HZ PHE A 22 -1.546 -2.314 -0.527 1.00 0.00 H new ATOM 283 N SER A 23 -8.907 -4.161 -3.756 1.00 0.00 N ATOM 284 CA SER A 23 -10.257 -4.152 -4.307 1.00 0.00 C ATOM 285 C SER A 23 -10.860 -2.752 -4.246 1.00 0.00 C ATOM 286 O SER A 23 -11.975 -2.564 -3.761 1.00 0.00 O ATOM 287 CB SER A 23 -11.147 -5.137 -3.546 1.00 0.00 C ATOM 288 OG SER A 23 -10.638 -6.456 -3.633 1.00 0.00 O ATOM 0 H SER A 23 -8.852 -4.446 -2.778 1.00 0.00 H new ATOM 0 HA SER A 23 -10.199 -4.458 -5.352 1.00 0.00 H new ATOM 0 HB2 SER A 23 -11.214 -4.838 -2.500 1.00 0.00 H new ATOM 0 HB3 SER A 23 -12.158 -5.107 -3.952 1.00 0.00 H new ATOM 0 HG SER A 23 -11.223 -7.066 -3.137 1.00 0.00 H new ATOM 294 N GLY A 24 -10.112 -1.770 -4.741 1.00 0.00 N ATOM 295 CA GLY A 24 -10.588 -0.399 -4.733 1.00 0.00 C ATOM 296 C GLY A 24 -9.803 0.492 -5.675 1.00 0.00 C ATOM 297 O GLY A 24 -8.579 0.394 -5.758 1.00 0.00 O ATOM 0 H GLY A 24 -9.185 -1.900 -5.147 1.00 0.00 H new ATOM 0 HA2 GLY A 24 -11.641 -0.381 -5.014 1.00 0.00 H new ATOM 0 HA3 GLY A 24 -10.522 -0.000 -3.721 1.00 0.00 H new ATOM 301 N SER A 25 -10.509 1.364 -6.388 1.00 0.00 N ATOM 302 CA SER A 25 -9.871 2.273 -7.334 1.00 0.00 C ATOM 303 C SER A 25 -9.154 3.403 -6.601 1.00 0.00 C ATOM 304 O SER A 25 -8.051 3.800 -6.978 1.00 0.00 O ATOM 305 CB SER A 25 -10.909 2.852 -8.297 1.00 0.00 C ATOM 306 OG SER A 25 -11.778 3.750 -7.629 1.00 0.00 O ATOM 0 H SER A 25 -11.523 1.460 -6.329 1.00 0.00 H new ATOM 0 HA SER A 25 -9.134 1.707 -7.904 1.00 0.00 H new ATOM 0 HB2 SER A 25 -10.404 3.369 -9.113 1.00 0.00 H new ATOM 0 HB3 SER A 25 -11.488 2.043 -8.742 1.00 0.00 H new ATOM 0 HG SER A 25 -12.431 4.108 -8.266 1.00 0.00 H new ATOM 312 N TYR A 26 -9.788 3.916 -5.553 1.00 0.00 N ATOM 313 CA TYR A 26 -9.213 5.002 -4.768 1.00 0.00 C ATOM 314 C TYR A 26 -8.178 4.471 -3.780 1.00 0.00 C ATOM 315 O TYR A 26 -7.069 4.996 -3.684 1.00 0.00 O ATOM 316 CB TYR A 26 -10.313 5.754 -4.018 1.00 0.00 C ATOM 317 CG TYR A 26 -9.797 6.904 -3.182 1.00 0.00 C ATOM 318 CD1 TYR A 26 -9.456 8.117 -3.769 1.00 0.00 C ATOM 319 CD2 TYR A 26 -9.651 6.778 -1.806 1.00 0.00 C ATOM 320 CE1 TYR A 26 -8.984 9.170 -3.010 1.00 0.00 C ATOM 321 CE2 TYR A 26 -9.181 7.827 -1.039 1.00 0.00 C ATOM 322 CZ TYR A 26 -8.849 9.020 -1.645 1.00 0.00 C ATOM 323 OH TYR A 26 -8.380 10.067 -0.885 1.00 0.00 O ATOM 0 H TYR A 26 -10.701 3.597 -5.227 1.00 0.00 H new ATOM 0 HA TYR A 26 -8.715 5.689 -5.453 1.00 0.00 H new ATOM 0 HB2 TYR A 26 -11.037 6.135 -4.738 1.00 0.00 H new ATOM 0 HB3 TYR A 26 -10.844 5.055 -3.372 1.00 0.00 H new ATOM 0 HD1 TYR A 26 -9.562 8.238 -4.837 1.00 0.00 H new ATOM 0 HD2 TYR A 26 -9.909 5.845 -1.328 1.00 0.00 H new ATOM 0 HE1 TYR A 26 -8.722 10.105 -3.482 1.00 0.00 H new ATOM 0 HE2 TYR A 26 -9.074 7.713 0.030 1.00 0.00 H new ATOM 0 HH TYR A 26 -8.346 9.798 0.057 1.00 0.00 H new ATOM 333 N ARG A 27 -8.551 3.427 -3.047 1.00 0.00 N ATOM 334 CA ARG A 27 -7.657 2.825 -2.066 1.00 0.00 C ATOM 335 C ARG A 27 -6.268 2.605 -2.658 1.00 0.00 C ATOM 336 O ARG A 27 -5.256 2.908 -2.025 1.00 0.00 O ATOM 337 CB ARG A 27 -8.229 1.495 -1.572 1.00 0.00 C ATOM 338 CG ARG A 27 -9.368 1.653 -0.579 1.00 0.00 C ATOM 339 CD ARG A 27 -8.854 2.014 0.806 1.00 0.00 C ATOM 340 NE ARG A 27 -9.943 2.274 1.744 1.00 0.00 N ATOM 341 CZ ARG A 27 -9.764 2.798 2.951 1.00 0.00 C ATOM 342 NH1 ARG A 27 -8.545 3.116 3.366 1.00 0.00 N ATOM 343 NH2 ARG A 27 -10.805 3.004 3.747 1.00 0.00 N ATOM 0 H ARG A 27 -9.466 2.981 -3.114 1.00 0.00 H new ATOM 0 HA ARG A 27 -7.569 3.511 -1.223 1.00 0.00 H new ATOM 0 HB2 ARG A 27 -8.582 0.921 -2.428 1.00 0.00 H new ATOM 0 HB3 ARG A 27 -7.431 0.916 -1.107 1.00 0.00 H new ATOM 0 HG2 ARG A 27 -10.051 2.427 -0.928 1.00 0.00 H new ATOM 0 HG3 ARG A 27 -9.938 0.725 -0.526 1.00 0.00 H new ATOM 0 HD2 ARG A 27 -8.235 1.201 1.186 1.00 0.00 H new ATOM 0 HD3 ARG A 27 -8.216 2.895 0.738 1.00 0.00 H new ATOM 0 HE ARG A 27 -10.893 2.040 1.456 1.00 0.00 H new ATOM 0 HH11 ARG A 27 -7.742 2.958 2.757 1.00 0.00 H new ATOM 0 HH12 ARG A 27 -8.411 3.518 4.294 1.00 0.00 H new ATOM 0 HH21 ARG A 27 -11.744 2.760 3.432 1.00 0.00 H new ATOM 0 HH22 ARG A 27 -10.666 3.407 4.674 1.00 0.00 H new ATOM 357 N LEU A 28 -6.227 2.076 -3.876 1.00 0.00 N ATOM 358 CA LEU A 28 -4.962 1.814 -4.555 1.00 0.00 C ATOM 359 C LEU A 28 -4.059 3.043 -4.515 1.00 0.00 C ATOM 360 O LEU A 28 -2.932 2.984 -4.022 1.00 0.00 O ATOM 361 CB LEU A 28 -5.215 1.400 -6.005 1.00 0.00 C ATOM 362 CG LEU A 28 -3.979 1.017 -6.819 1.00 0.00 C ATOM 363 CD1 LEU A 28 -3.675 -0.465 -6.663 1.00 0.00 C ATOM 364 CD2 LEU A 28 -4.175 1.371 -8.286 1.00 0.00 C ATOM 0 H LEU A 28 -7.055 1.820 -4.414 1.00 0.00 H new ATOM 0 HA LEU A 28 -4.460 0.999 -4.034 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -5.902 0.554 -6.006 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -5.720 2.221 -6.513 1.00 0.00 H new ATOM 0 HG LEU A 28 -3.129 1.584 -6.440 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -2.792 -0.719 -7.250 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -3.490 -0.690 -5.613 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -4.525 -1.050 -7.015 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -3.285 1.091 -8.850 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -5.037 0.832 -8.678 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -4.343 2.444 -8.382 1.00 0.00 H new ATOM 376 N THR A 29 -4.562 4.158 -5.036 1.00 0.00 N ATOM 377 CA THR A 29 -3.802 5.401 -5.060 1.00 0.00 C ATOM 378 C THR A 29 -3.135 5.663 -3.714 1.00 0.00 C ATOM 379 O THR A 29 -1.920 5.845 -3.639 1.00 0.00 O ATOM 380 CB THR A 29 -4.699 6.601 -5.418 1.00 0.00 C ATOM 381 OG1 THR A 29 -5.454 6.313 -6.599 1.00 0.00 O ATOM 382 CG2 THR A 29 -3.864 7.854 -5.637 1.00 0.00 C ATOM 0 H THR A 29 -5.493 4.225 -5.447 1.00 0.00 H new ATOM 0 HA THR A 29 -3.036 5.289 -5.827 1.00 0.00 H new ATOM 0 HB THR A 29 -5.380 6.778 -4.586 1.00 0.00 H new ATOM 0 HG1 THR A 29 -6.023 7.080 -6.819 1.00 0.00 H new ATOM 0 HG21 THR A 29 -4.519 8.688 -5.889 1.00 0.00 H new ATOM 0 HG22 THR A 29 -3.312 8.087 -4.726 1.00 0.00 H new ATOM 0 HG23 THR A 29 -3.162 7.685 -6.453 1.00 0.00 H new ATOM 390 N GLN A 30 -3.937 5.681 -2.655 1.00 0.00 N ATOM 391 CA GLN A 30 -3.423 5.921 -1.312 1.00 0.00 C ATOM 392 C GLN A 30 -2.138 5.136 -1.072 1.00 0.00 C ATOM 393 O GLN A 30 -1.149 5.679 -0.578 1.00 0.00 O ATOM 394 CB GLN A 30 -4.471 5.538 -0.265 1.00 0.00 C ATOM 395 CG GLN A 30 -5.694 6.442 -0.269 1.00 0.00 C ATOM 396 CD GLN A 30 -5.400 7.823 0.283 1.00 0.00 C ATOM 397 OE1 GLN A 30 -4.786 8.654 -0.386 1.00 0.00 O ATOM 398 NE2 GLN A 30 -5.840 8.075 1.510 1.00 0.00 N ATOM 0 H GLN A 30 -4.945 5.532 -2.701 1.00 0.00 H new ATOM 0 HA GLN A 30 -3.200 6.984 -1.221 1.00 0.00 H new ATOM 0 HB2 GLN A 30 -4.789 4.510 -0.440 1.00 0.00 H new ATOM 0 HB3 GLN A 30 -4.012 5.566 0.723 1.00 0.00 H new ATOM 0 HG2 GLN A 30 -6.070 6.534 -1.288 1.00 0.00 H new ATOM 0 HG3 GLN A 30 -6.485 5.980 0.321 1.00 0.00 H new ATOM 0 HE21 GLN A 30 -6.345 7.356 2.028 1.00 0.00 H new ATOM 0 HE22 GLN A 30 -5.673 8.988 1.934 1.00 0.00 H new ATOM 407 N HIS A 31 -2.158 3.855 -1.426 1.00 0.00 N ATOM 408 CA HIS A 31 -0.993 2.995 -1.250 1.00 0.00 C ATOM 409 C HIS A 31 0.160 3.453 -2.138 1.00 0.00 C ATOM 410 O HIS A 31 1.273 3.676 -1.661 1.00 0.00 O ATOM 411 CB HIS A 31 -1.352 1.543 -1.569 1.00 0.00 C ATOM 412 CG HIS A 31 -0.165 0.691 -1.897 1.00 0.00 C ATOM 413 ND1 HIS A 31 0.677 0.172 -0.937 1.00 0.00 N ATOM 414 CD2 HIS A 31 0.317 0.266 -3.089 1.00 0.00 C ATOM 415 CE1 HIS A 31 1.628 -0.534 -1.524 1.00 0.00 C ATOM 416 NE2 HIS A 31 1.432 -0.493 -2.829 1.00 0.00 N ATOM 0 H HIS A 31 -2.968 3.390 -1.836 1.00 0.00 H new ATOM 0 HA HIS A 31 -0.676 3.063 -0.209 1.00 0.00 H new ATOM 0 HB2 HIS A 31 -1.875 1.111 -0.716 1.00 0.00 H new ATOM 0 HB3 HIS A 31 -2.045 1.525 -2.410 1.00 0.00 H new ATOM 0 HD1 HIS A 31 0.581 0.311 0.069 1.00 0.00 H new ATOM 0 HD2 HIS A 31 -0.098 0.483 -4.062 1.00 0.00 H new ATOM 0 HE1 HIS A 31 2.429 -1.056 -1.022 1.00 0.00 H new ATOM 424 N TRP A 32 -0.114 3.590 -3.430 1.00 0.00 N ATOM 425 CA TRP A 32 0.902 4.021 -4.385 1.00 0.00 C ATOM 426 C TRP A 32 1.726 5.173 -3.820 1.00 0.00 C ATOM 427 O TRP A 32 2.910 5.311 -4.130 1.00 0.00 O ATOM 428 CB TRP A 32 0.247 4.444 -5.701 1.00 0.00 C ATOM 429 CG TRP A 32 -0.072 3.290 -6.603 1.00 0.00 C ATOM 430 CD1 TRP A 32 -0.695 2.126 -6.256 1.00 0.00 C ATOM 431 CD2 TRP A 32 0.220 3.189 -8.001 1.00 0.00 C ATOM 432 NE1 TRP A 32 -0.809 1.307 -7.354 1.00 0.00 N ATOM 433 CE2 TRP A 32 -0.256 1.937 -8.437 1.00 0.00 C ATOM 434 CE3 TRP A 32 0.835 4.036 -8.928 1.00 0.00 C ATOM 435 CZ2 TRP A 32 -0.134 1.513 -9.758 1.00 0.00 C ATOM 436 CZ3 TRP A 32 0.955 3.614 -10.238 1.00 0.00 C ATOM 437 CH2 TRP A 32 0.472 2.362 -10.644 1.00 0.00 C ATOM 0 H TRP A 32 -1.030 3.409 -3.841 1.00 0.00 H new ATOM 0 HA TRP A 32 1.569 3.180 -4.573 1.00 0.00 H new ATOM 0 HB2 TRP A 32 -0.671 4.990 -5.483 1.00 0.00 H new ATOM 0 HB3 TRP A 32 0.911 5.132 -6.224 1.00 0.00 H new ATOM 0 HD1 TRP A 32 -1.047 1.884 -5.264 1.00 0.00 H new ATOM 0 HE1 TRP A 32 -1.236 0.381 -7.361 1.00 0.00 H new ATOM 0 HE3 TRP A 32 1.209 5.003 -8.625 1.00 0.00 H new ATOM 0 HZ2 TRP A 32 -0.504 0.548 -10.072 1.00 0.00 H new ATOM 0 HZ3 TRP A 32 1.429 4.260 -10.962 1.00 0.00 H new ATOM 0 HH2 TRP A 32 0.580 2.062 -11.676 1.00 0.00 H new ATOM 448 N ILE A 33 1.094 5.996 -2.991 1.00 0.00 N ATOM 449 CA ILE A 33 1.771 7.135 -2.383 1.00 0.00 C ATOM 450 C ILE A 33 3.157 6.746 -1.880 1.00 0.00 C ATOM 451 O ILE A 33 4.143 7.433 -2.149 1.00 0.00 O ATOM 452 CB ILE A 33 0.956 7.714 -1.211 1.00 0.00 C ATOM 453 CG1 ILE A 33 -0.352 8.322 -1.722 1.00 0.00 C ATOM 454 CG2 ILE A 33 1.773 8.755 -0.461 1.00 0.00 C ATOM 455 CD1 ILE A 33 -1.277 8.782 -0.617 1.00 0.00 C ATOM 0 H ILE A 33 0.114 5.896 -2.725 1.00 0.00 H new ATOM 0 HA ILE A 33 1.868 7.895 -3.158 1.00 0.00 H new ATOM 0 HB ILE A 33 0.714 6.905 -0.522 1.00 0.00 H new ATOM 0 HG12 ILE A 33 -0.121 9.169 -2.368 1.00 0.00 H new ATOM 0 HG13 ILE A 33 -0.870 7.585 -2.336 1.00 0.00 H new ATOM 0 HG21 ILE A 33 1.184 9.155 0.364 1.00 0.00 H new ATOM 0 HG22 ILE A 33 2.679 8.293 -0.069 1.00 0.00 H new ATOM 0 HG23 ILE A 33 2.043 9.564 -1.140 1.00 0.00 H new ATOM 0 HD11 ILE A 33 -2.184 9.202 -1.053 1.00 0.00 H new ATOM 0 HD12 ILE A 33 -1.538 7.934 0.016 1.00 0.00 H new ATOM 0 HD13 ILE A 33 -0.777 9.542 -0.017 1.00 0.00 H new ATOM 467 N THR A 34 3.226 5.638 -1.149 1.00 0.00 N ATOM 468 CA THR A 34 4.491 5.156 -0.609 1.00 0.00 C ATOM 469 C THR A 34 5.585 5.177 -1.670 1.00 0.00 C ATOM 470 O THR A 34 6.732 5.528 -1.387 1.00 0.00 O ATOM 471 CB THR A 34 4.357 3.725 -0.054 1.00 0.00 C ATOM 472 OG1 THR A 34 5.530 3.376 0.689 1.00 0.00 O ATOM 473 CG2 THR A 34 4.148 2.726 -1.182 1.00 0.00 C ATOM 0 H THR A 34 2.420 5.057 -0.917 1.00 0.00 H new ATOM 0 HA THR A 34 4.764 5.829 0.204 1.00 0.00 H new ATOM 0 HB THR A 34 3.489 3.693 0.604 1.00 0.00 H new ATOM 0 HG1 THR A 34 5.436 2.466 1.040 1.00 0.00 H new ATOM 0 HG21 THR A 34 4.056 1.722 -0.767 1.00 0.00 H new ATOM 0 HG22 THR A 34 3.238 2.978 -1.727 1.00 0.00 H new ATOM 0 HG23 THR A 34 5.000 2.761 -1.861 1.00 0.00 H new ATOM 481 N HIS A 35 5.225 4.801 -2.893 1.00 0.00 N ATOM 482 CA HIS A 35 6.178 4.778 -3.997 1.00 0.00 C ATOM 483 C HIS A 35 6.539 6.195 -4.432 1.00 0.00 C ATOM 484 O HIS A 35 7.690 6.481 -4.763 1.00 0.00 O ATOM 485 CB HIS A 35 5.600 4.001 -5.180 1.00 0.00 C ATOM 486 CG HIS A 35 5.180 2.606 -4.833 1.00 0.00 C ATOM 487 ND1 HIS A 35 6.005 1.711 -4.184 1.00 0.00 N ATOM 488 CD2 HIS A 35 4.013 1.954 -5.045 1.00 0.00 C ATOM 489 CE1 HIS A 35 5.364 0.568 -4.015 1.00 0.00 C ATOM 490 NE2 HIS A 35 4.153 0.690 -4.528 1.00 0.00 N ATOM 0 H HIS A 35 4.281 4.508 -3.145 1.00 0.00 H new ATOM 0 HA HIS A 35 7.084 4.280 -3.653 1.00 0.00 H new ATOM 0 HB2 HIS A 35 4.740 4.543 -5.575 1.00 0.00 H new ATOM 0 HB3 HIS A 35 6.344 3.960 -5.976 1.00 0.00 H new ATOM 0 HD1 HIS A 35 6.960 1.902 -3.882 1.00 0.00 H new ATOM 0 HD2 HIS A 35 3.135 2.354 -5.531 1.00 0.00 H new ATOM 0 HE1 HIS A 35 5.762 -0.316 -3.539 1.00 0.00 H new ATOM 498 N THR A 36 5.547 7.081 -4.430 1.00 0.00 N ATOM 499 CA THR A 36 5.760 8.467 -4.826 1.00 0.00 C ATOM 500 C THR A 36 6.903 9.095 -4.038 1.00 0.00 C ATOM 501 O THR A 36 7.765 9.768 -4.604 1.00 0.00 O ATOM 502 CB THR A 36 4.487 9.311 -4.623 1.00 0.00 C ATOM 503 OG1 THR A 36 3.391 8.722 -5.332 1.00 0.00 O ATOM 504 CG2 THR A 36 4.701 10.738 -5.106 1.00 0.00 C ATOM 0 H THR A 36 4.588 6.863 -4.158 1.00 0.00 H new ATOM 0 HA THR A 36 6.016 8.457 -5.886 1.00 0.00 H new ATOM 0 HB THR A 36 4.260 9.335 -3.557 1.00 0.00 H new ATOM 0 HG1 THR A 36 2.585 9.263 -5.197 1.00 0.00 H new ATOM 0 HG21 THR A 36 3.789 11.315 -4.953 1.00 0.00 H new ATOM 0 HG22 THR A 36 5.517 11.193 -4.545 1.00 0.00 H new ATOM 0 HG23 THR A 36 4.951 10.729 -6.167 1.00 0.00 H new ATOM 512 N ARG A 37 6.906 8.870 -2.728 1.00 0.00 N ATOM 513 CA ARG A 37 7.944 9.415 -1.861 1.00 0.00 C ATOM 514 C ARG A 37 9.281 8.725 -2.115 1.00 0.00 C ATOM 515 O ARG A 37 9.327 7.534 -2.424 1.00 0.00 O ATOM 516 CB ARG A 37 7.547 9.258 -0.392 1.00 0.00 C ATOM 517 CG ARG A 37 6.309 10.051 -0.008 1.00 0.00 C ATOM 518 CD ARG A 37 6.632 11.523 0.198 1.00 0.00 C ATOM 519 NE ARG A 37 6.677 12.255 -1.065 1.00 0.00 N ATOM 520 CZ ARG A 37 7.147 13.492 -1.181 1.00 0.00 C ATOM 521 NH1 ARG A 37 7.611 14.131 -0.115 1.00 0.00 N ATOM 522 NH2 ARG A 37 7.155 14.092 -2.364 1.00 0.00 N ATOM 0 H ARG A 37 6.201 8.314 -2.244 1.00 0.00 H new ATOM 0 HA ARG A 37 8.053 10.475 -2.088 1.00 0.00 H new ATOM 0 HB2 ARG A 37 7.372 8.203 -0.183 1.00 0.00 H new ATOM 0 HB3 ARG A 37 8.380 9.574 0.236 1.00 0.00 H new ATOM 0 HG2 ARG A 37 5.554 9.949 -0.787 1.00 0.00 H new ATOM 0 HG3 ARG A 37 5.881 9.640 0.906 1.00 0.00 H new ATOM 0 HD2 ARG A 37 5.882 11.971 0.850 1.00 0.00 H new ATOM 0 HD3 ARG A 37 7.592 11.616 0.705 1.00 0.00 H new ATOM 0 HE ARG A 37 6.328 11.791 -1.904 1.00 0.00 H new ATOM 0 HH11 ARG A 37 7.607 13.672 0.796 1.00 0.00 H new ATOM 0 HH12 ARG A 37 7.971 15.081 -0.207 1.00 0.00 H new ATOM 0 HH21 ARG A 37 6.800 13.603 -3.186 1.00 0.00 H new ATOM 0 HH22 ARG A 37 7.516 15.042 -2.452 1.00 0.00 H new ATOM 536 N GLU A 38 10.367 9.481 -1.982 1.00 0.00 N ATOM 537 CA GLU A 38 11.704 8.941 -2.197 1.00 0.00 C ATOM 538 C GLU A 38 12.311 8.449 -0.886 1.00 0.00 C ATOM 539 O GLU A 38 12.599 9.239 0.013 1.00 0.00 O ATOM 540 CB GLU A 38 12.611 10.001 -2.826 1.00 0.00 C ATOM 541 CG GLU A 38 12.280 10.302 -4.278 1.00 0.00 C ATOM 542 CD GLU A 38 13.392 11.051 -4.986 1.00 0.00 C ATOM 543 OE1 GLU A 38 13.972 11.972 -4.374 1.00 0.00 O ATOM 544 OE2 GLU A 38 13.683 10.714 -6.154 1.00 0.00 O ATOM 0 H GLU A 38 10.347 10.468 -1.727 1.00 0.00 H new ATOM 0 HA GLU A 38 11.620 8.094 -2.878 1.00 0.00 H new ATOM 0 HB2 GLU A 38 12.536 10.921 -2.247 1.00 0.00 H new ATOM 0 HB3 GLU A 38 13.646 9.667 -2.760 1.00 0.00 H new ATOM 0 HG2 GLU A 38 12.085 9.367 -4.804 1.00 0.00 H new ATOM 0 HG3 GLU A 38 11.364 10.891 -4.323 1.00 0.00 H new ATOM 551 N LYS A 39 12.501 7.138 -0.785 1.00 0.00 N ATOM 552 CA LYS A 39 13.074 6.539 0.415 1.00 0.00 C ATOM 553 C LYS A 39 14.474 7.083 0.680 1.00 0.00 C ATOM 554 O LYS A 39 15.245 7.354 -0.240 1.00 0.00 O ATOM 555 CB LYS A 39 13.125 5.016 0.274 1.00 0.00 C ATOM 556 CG LYS A 39 11.760 4.375 0.094 1.00 0.00 C ATOM 557 CD LYS A 39 11.789 2.895 0.439 1.00 0.00 C ATOM 558 CE LYS A 39 12.263 2.058 -0.739 1.00 0.00 C ATOM 559 NZ LYS A 39 12.180 0.599 -0.451 1.00 0.00 N ATOM 0 H LYS A 39 12.267 6.470 -1.519 1.00 0.00 H new ATOM 0 HA LYS A 39 12.437 6.799 1.260 1.00 0.00 H new ATOM 0 HB2 LYS A 39 13.753 4.760 -0.579 1.00 0.00 H new ATOM 0 HB3 LYS A 39 13.602 4.594 1.159 1.00 0.00 H new ATOM 0 HG2 LYS A 39 11.032 4.883 0.727 1.00 0.00 H new ATOM 0 HG3 LYS A 39 11.430 4.503 -0.937 1.00 0.00 H new ATOM 0 HD2 LYS A 39 12.448 2.732 1.291 1.00 0.00 H new ATOM 0 HD3 LYS A 39 10.793 2.571 0.740 1.00 0.00 H new ATOM 0 HE2 LYS A 39 11.659 2.290 -1.616 1.00 0.00 H new ATOM 0 HE3 LYS A 39 13.292 2.322 -0.982 1.00 0.00 H new ATOM 0 HZ1 LYS A 39 12.512 0.063 -1.278 1.00 0.00 H new ATOM 0 HZ2 LYS A 39 12.776 0.373 0.370 1.00 0.00 H new ATOM 0 HZ3 LYS A 39 11.194 0.342 -0.244 1.00 0.00 H new ATOM 573 N PRO A 40 14.812 7.246 1.968 1.00 0.00 N ATOM 574 CA PRO A 40 16.121 7.757 2.383 1.00 0.00 C ATOM 575 C PRO A 40 17.245 6.762 2.113 1.00 0.00 C ATOM 576 O PRO A 40 18.419 7.063 2.329 1.00 0.00 O ATOM 577 CB PRO A 40 15.954 7.979 3.889 1.00 0.00 C ATOM 578 CG PRO A 40 14.875 7.035 4.293 1.00 0.00 C ATOM 579 CD PRO A 40 13.942 6.944 3.117 1.00 0.00 C ATOM 0 HA PRO A 40 16.400 8.656 1.834 1.00 0.00 H new ATOM 0 HB2 PRO A 40 16.881 7.774 4.425 1.00 0.00 H new ATOM 0 HB3 PRO A 40 15.680 9.011 4.109 1.00 0.00 H new ATOM 0 HG2 PRO A 40 15.286 6.056 4.542 1.00 0.00 H new ATOM 0 HG3 PRO A 40 14.352 7.396 5.179 1.00 0.00 H new ATOM 0 HD2 PRO A 40 13.496 5.953 3.034 1.00 0.00 H new ATOM 0 HD3 PRO A 40 13.122 7.657 3.199 1.00 0.00 H new ATOM 587 N SER A 41 16.877 5.576 1.638 1.00 0.00 N ATOM 588 CA SER A 41 17.854 4.535 1.342 1.00 0.00 C ATOM 589 C SER A 41 18.858 5.014 0.297 1.00 0.00 C ATOM 590 O SER A 41 18.659 6.046 -0.344 1.00 0.00 O ATOM 591 CB SER A 41 17.149 3.271 0.846 1.00 0.00 C ATOM 592 OG SER A 41 16.354 3.545 -0.295 1.00 0.00 O ATOM 0 H SER A 41 15.910 5.312 1.450 1.00 0.00 H new ATOM 0 HA SER A 41 18.393 4.305 2.261 1.00 0.00 H new ATOM 0 HB2 SER A 41 17.890 2.509 0.603 1.00 0.00 H new ATOM 0 HB3 SER A 41 16.523 2.864 1.640 1.00 0.00 H new ATOM 0 HG SER A 41 15.915 2.721 -0.594 1.00 0.00 H new ATOM 598 N GLY A 42 19.938 4.257 0.132 1.00 0.00 N ATOM 599 CA GLY A 42 20.958 4.619 -0.835 1.00 0.00 C ATOM 600 C GLY A 42 22.012 5.537 -0.249 1.00 0.00 C ATOM 601 O GLY A 42 21.903 5.998 0.888 1.00 0.00 O ATOM 0 H GLY A 42 20.125 3.399 0.651 1.00 0.00 H new ATOM 0 HA2 GLY A 42 21.436 3.714 -1.210 1.00 0.00 H new ATOM 0 HA3 GLY A 42 20.488 5.108 -1.688 1.00 0.00 H new ATOM 605 N PRO A 43 23.064 5.813 -1.034 1.00 0.00 N ATOM 606 CA PRO A 43 24.164 6.683 -0.607 1.00 0.00 C ATOM 607 C PRO A 43 23.739 8.143 -0.495 1.00 0.00 C ATOM 608 O PRO A 43 24.045 8.815 0.489 1.00 0.00 O ATOM 609 CB PRO A 43 25.203 6.512 -1.717 1.00 0.00 C ATOM 610 CG PRO A 43 24.414 6.112 -2.916 1.00 0.00 C ATOM 611 CD PRO A 43 23.260 5.299 -2.400 1.00 0.00 C ATOM 0 HA PRO A 43 24.532 6.418 0.384 1.00 0.00 H new ATOM 0 HB2 PRO A 43 25.750 7.438 -1.894 1.00 0.00 H new ATOM 0 HB3 PRO A 43 25.940 5.752 -1.456 1.00 0.00 H new ATOM 0 HG2 PRO A 43 24.062 6.988 -3.461 1.00 0.00 H new ATOM 0 HG3 PRO A 43 25.023 5.530 -3.608 1.00 0.00 H new ATOM 0 HD2 PRO A 43 22.368 5.434 -3.012 1.00 0.00 H new ATOM 0 HD3 PRO A 43 23.488 4.233 -2.399 1.00 0.00 H new ATOM 619 N SER A 44 23.031 8.628 -1.510 1.00 0.00 N ATOM 620 CA SER A 44 22.566 10.010 -1.528 1.00 0.00 C ATOM 621 C SER A 44 21.621 10.251 -2.700 1.00 0.00 C ATOM 622 O SER A 44 21.949 9.953 -3.848 1.00 0.00 O ATOM 623 CB SER A 44 23.755 10.969 -1.611 1.00 0.00 C ATOM 624 OG SER A 44 24.221 11.319 -0.319 1.00 0.00 O ATOM 0 H SER A 44 22.767 8.084 -2.331 1.00 0.00 H new ATOM 0 HA SER A 44 22.022 10.196 -0.602 1.00 0.00 H new ATOM 0 HB2 SER A 44 24.562 10.504 -2.178 1.00 0.00 H new ATOM 0 HB3 SER A 44 23.463 11.869 -2.152 1.00 0.00 H new ATOM 0 HG SER A 44 24.410 10.505 0.192 1.00 0.00 H new ATOM 630 N SER A 45 20.444 10.792 -2.402 1.00 0.00 N ATOM 631 CA SER A 45 19.447 11.070 -3.430 1.00 0.00 C ATOM 632 C SER A 45 19.409 12.559 -3.761 1.00 0.00 C ATOM 633 O SER A 45 19.677 12.962 -4.892 1.00 0.00 O ATOM 634 CB SER A 45 18.065 10.602 -2.970 1.00 0.00 C ATOM 635 OG SER A 45 17.908 9.207 -3.163 1.00 0.00 O ATOM 0 H SER A 45 20.157 11.047 -1.457 1.00 0.00 H new ATOM 0 HA SER A 45 19.727 10.523 -4.330 1.00 0.00 H new ATOM 0 HB2 SER A 45 17.928 10.844 -1.916 1.00 0.00 H new ATOM 0 HB3 SER A 45 17.294 11.138 -3.523 1.00 0.00 H new ATOM 0 HG SER A 45 17.017 8.933 -2.860 1.00 0.00 H new ATOM 641 N GLY A 46 19.074 13.372 -2.764 1.00 0.00 N ATOM 642 CA GLY A 46 19.006 14.807 -2.968 1.00 0.00 C ATOM 643 C GLY A 46 19.782 15.579 -1.920 1.00 0.00 C ATOM 644 O GLY A 46 20.991 15.383 -1.805 1.00 0.00 O ATOM 0 H GLY A 46 18.848 13.062 -1.819 1.00 0.00 H new ATOM 0 HA2 GLY A 46 19.396 15.049 -3.956 1.00 0.00 H new ATOM 0 HA3 GLY A 46 17.963 15.124 -2.951 1.00 0.00 H new TER 648 GLY A 46 HETATM 649 ZN ZN A 181 2.714 -0.775 -4.339 1.00 0.00 ZN