USER MOD reduce.3.24.130724 H: found=0, std=0, add=306, rem=0, adj=16 USER MOD reduce.3.24.130724 removed 302 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 Set 1.1: A 3 SER OG : rot 180:sc= 0 USER MOD Set 1.2: A 5 SER OG : rot 180:sc= -0.032 USER MOD Single : A 1 GLY N :NH3+ -143:sc= 0.00753 (180deg=0) USER MOD Single : A 2 SER OG : rot 180:sc= 0 USER MOD Single : A 6 SER OG : rot 180:sc= -0.146 USER MOD Single : A 8 THR OG1 : rot 180:sc= 0 USER MOD Single : A 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD Single : A 20 LYS NZ :NH3+ -131:sc= 1.28 (180deg=-0.453) USER MOD Single : A 23 SER OG : rot 180:sc= 0 USER MOD Single : A 24 HIS : no HD1:sc= -0.038 X(o=-0.038,f=-0.061) USER MOD Single : A 25 HIS : no HD1:sc= -0.0132 X(o=-0.013,f=0) USER MOD Single : A 27 SER OG : rot 180:sc= 0 USER MOD Single : A 29 THR OG1 : rot 180:sc= 0 USER MOD Single : A 30 GLN : amide:sc= 0 X(o=0,f=-0.11) USER MOD Single : A 32 GLN : amide:sc= -0.139 K(o=-0.14,f=-2.1!) USER MOD Single : A 36 SER OG : rot -112:sc= 1.02 USER MOD Single : A 39 LYS NZ :NH3+ -160:sc= -0.0279 (180deg=-0.254) USER MOD Single : A 41 SER OG : rot 180:sc= 0 USER MOD Single : A 44 SER OG : rot 180:sc= 0 USER MOD Single : A 45 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 9.293 -20.803 -12.171 1.00 0.00 N ATOM 2 CA GLY A 1 9.064 -19.402 -11.872 1.00 0.00 C ATOM 3 C GLY A 1 8.860 -19.151 -10.391 1.00 0.00 C ATOM 4 O GLY A 1 9.528 -19.758 -9.554 1.00 0.00 O ATOM 0 H1 GLY A 1 9.991 -20.885 -12.937 1.00 0.00 H new ATOM 0 H2 GLY A 1 9.652 -21.285 -11.322 1.00 0.00 H new ATOM 0 H3 GLY A 1 8.400 -21.245 -12.468 1.00 0.00 H new ATOM 0 HA2 GLY A 1 9.913 -18.815 -12.223 1.00 0.00 H new ATOM 0 HA3 GLY A 1 8.188 -19.055 -12.420 1.00 0.00 H new ATOM 8 N SER A 2 7.936 -18.252 -10.066 1.00 0.00 N ATOM 9 CA SER A 2 7.651 -17.918 -8.675 1.00 0.00 C ATOM 10 C SER A 2 6.222 -18.304 -8.306 1.00 0.00 C ATOM 11 O SER A 2 5.262 -17.680 -8.759 1.00 0.00 O ATOM 12 CB SER A 2 7.865 -16.422 -8.434 1.00 0.00 C ATOM 13 OG SER A 2 7.913 -16.132 -7.048 1.00 0.00 O ATOM 0 H SER A 2 7.372 -17.742 -10.746 1.00 0.00 H new ATOM 0 HA SER A 2 8.337 -18.483 -8.043 1.00 0.00 H new ATOM 0 HB2 SER A 2 8.793 -16.103 -8.908 1.00 0.00 H new ATOM 0 HB3 SER A 2 7.058 -15.856 -8.900 1.00 0.00 H new ATOM 0 HG SER A 2 8.052 -15.170 -6.920 1.00 0.00 H new ATOM 19 N SER A 3 6.089 -19.338 -7.481 1.00 0.00 N ATOM 20 CA SER A 3 4.778 -19.812 -7.054 1.00 0.00 C ATOM 21 C SER A 3 3.842 -18.640 -6.773 1.00 0.00 C ATOM 22 O SER A 3 4.285 -17.548 -6.421 1.00 0.00 O ATOM 23 CB SER A 3 4.910 -20.684 -5.804 1.00 0.00 C ATOM 24 OG SER A 3 5.112 -19.890 -4.647 1.00 0.00 O ATOM 0 H SER A 3 6.873 -19.863 -7.095 1.00 0.00 H new ATOM 0 HA SER A 3 4.354 -20.408 -7.862 1.00 0.00 H new ATOM 0 HB2 SER A 3 4.011 -21.288 -5.682 1.00 0.00 H new ATOM 0 HB3 SER A 3 5.744 -21.375 -5.925 1.00 0.00 H new ATOM 0 HG SER A 3 5.192 -20.471 -3.862 1.00 0.00 H new ATOM 30 N GLY A 4 2.543 -18.876 -6.933 1.00 0.00 N ATOM 31 CA GLY A 4 1.564 -17.832 -6.694 1.00 0.00 C ATOM 32 C GLY A 4 1.674 -17.243 -5.301 1.00 0.00 C ATOM 33 O GLY A 4 2.033 -16.076 -5.141 1.00 0.00 O ATOM 0 H GLY A 4 2.152 -19.772 -7.224 1.00 0.00 H new ATOM 0 HA2 GLY A 4 1.694 -17.040 -7.432 1.00 0.00 H new ATOM 0 HA3 GLY A 4 0.562 -18.238 -6.836 1.00 0.00 H new ATOM 37 N SER A 5 1.364 -18.050 -4.292 1.00 0.00 N ATOM 38 CA SER A 5 1.424 -17.600 -2.907 1.00 0.00 C ATOM 39 C SER A 5 0.936 -16.159 -2.782 1.00 0.00 C ATOM 40 O SER A 5 1.531 -15.351 -2.069 1.00 0.00 O ATOM 41 CB SER A 5 2.853 -17.714 -2.373 1.00 0.00 C ATOM 42 OG SER A 5 3.733 -16.861 -3.084 1.00 0.00 O ATOM 0 H SER A 5 1.069 -19.019 -4.408 1.00 0.00 H new ATOM 0 HA SER A 5 0.770 -18.240 -2.315 1.00 0.00 H new ATOM 0 HB2 SER A 5 2.870 -17.458 -1.314 1.00 0.00 H new ATOM 0 HB3 SER A 5 3.195 -18.746 -2.457 1.00 0.00 H new ATOM 0 HG SER A 5 4.639 -16.951 -2.723 1.00 0.00 H new ATOM 48 N SER A 6 -0.150 -15.846 -3.480 1.00 0.00 N ATOM 49 CA SER A 6 -0.717 -14.503 -3.452 1.00 0.00 C ATOM 50 C SER A 6 -1.280 -14.180 -2.071 1.00 0.00 C ATOM 51 O SER A 6 -0.932 -13.166 -1.468 1.00 0.00 O ATOM 52 CB SER A 6 -1.816 -14.368 -4.507 1.00 0.00 C ATOM 53 OG SER A 6 -2.845 -15.319 -4.297 1.00 0.00 O ATOM 0 H SER A 6 -0.656 -16.505 -4.073 1.00 0.00 H new ATOM 0 HA SER A 6 0.080 -13.794 -3.676 1.00 0.00 H new ATOM 0 HB2 SER A 6 -2.234 -13.362 -4.474 1.00 0.00 H new ATOM 0 HB3 SER A 6 -1.389 -14.503 -5.501 1.00 0.00 H new ATOM 0 HG SER A 6 -3.536 -15.210 -4.984 1.00 0.00 H new ATOM 59 N GLY A 7 -2.153 -15.052 -1.576 1.00 0.00 N ATOM 60 CA GLY A 7 -2.752 -14.843 -0.271 1.00 0.00 C ATOM 61 C GLY A 7 -4.264 -14.761 -0.332 1.00 0.00 C ATOM 62 O GLY A 7 -4.825 -14.189 -1.268 1.00 0.00 O ATOM 0 H GLY A 7 -2.456 -15.900 -2.056 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -2.462 -15.658 0.393 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -2.359 -13.923 0.162 1.00 0.00 H new ATOM 66 N THR A 8 -4.928 -15.334 0.667 1.00 0.00 N ATOM 67 CA THR A 8 -6.384 -15.326 0.721 1.00 0.00 C ATOM 68 C THR A 8 -6.884 -14.599 1.964 1.00 0.00 C ATOM 69 O THR A 8 -6.363 -14.796 3.061 1.00 0.00 O ATOM 70 CB THR A 8 -6.955 -16.756 0.712 1.00 0.00 C ATOM 71 OG1 THR A 8 -6.496 -17.474 1.863 1.00 0.00 O ATOM 72 CG2 THR A 8 -6.542 -17.496 -0.551 1.00 0.00 C ATOM 0 H THR A 8 -4.480 -15.810 1.450 1.00 0.00 H new ATOM 0 HA THR A 8 -6.730 -14.800 -0.169 1.00 0.00 H new ATOM 0 HB THR A 8 -8.043 -16.689 0.736 1.00 0.00 H new ATOM 0 HG1 THR A 8 -6.865 -18.382 1.851 1.00 0.00 H new ATOM 0 HG21 THR A 8 -6.957 -18.504 -0.535 1.00 0.00 H new ATOM 0 HG22 THR A 8 -6.918 -16.963 -1.424 1.00 0.00 H new ATOM 0 HG23 THR A 8 -5.455 -17.552 -0.601 1.00 0.00 H new ATOM 80 N GLY A 9 -7.898 -13.758 1.785 1.00 0.00 N ATOM 81 CA GLY A 9 -8.451 -13.015 2.902 1.00 0.00 C ATOM 82 C GLY A 9 -8.736 -11.568 2.552 1.00 0.00 C ATOM 83 O GLY A 9 -8.864 -11.221 1.378 1.00 0.00 O ATOM 0 H GLY A 9 -8.346 -13.578 0.887 1.00 0.00 H new ATOM 0 HA2 GLY A 9 -9.373 -13.494 3.232 1.00 0.00 H new ATOM 0 HA3 GLY A 9 -7.755 -13.053 3.740 1.00 0.00 H new ATOM 87 N GLU A 10 -8.838 -10.722 3.572 1.00 0.00 N ATOM 88 CA GLU A 10 -9.113 -9.305 3.365 1.00 0.00 C ATOM 89 C GLU A 10 -7.821 -8.493 3.372 1.00 0.00 C ATOM 90 O GLU A 10 -7.756 -7.412 3.957 1.00 0.00 O ATOM 91 CB GLU A 10 -10.062 -8.783 4.446 1.00 0.00 C ATOM 92 CG GLU A 10 -9.531 -8.960 5.859 1.00 0.00 C ATOM 93 CD GLU A 10 -10.310 -8.153 6.880 1.00 0.00 C ATOM 94 OE1 GLU A 10 -11.556 -8.242 6.879 1.00 0.00 O ATOM 95 OE2 GLU A 10 -9.675 -7.434 7.678 1.00 0.00 O ATOM 0 H GLU A 10 -8.734 -10.993 4.550 1.00 0.00 H new ATOM 0 HA GLU A 10 -9.587 -9.192 2.390 1.00 0.00 H new ATOM 0 HB2 GLU A 10 -10.254 -7.725 4.269 1.00 0.00 H new ATOM 0 HB3 GLU A 10 -11.018 -9.299 4.359 1.00 0.00 H new ATOM 0 HG2 GLU A 10 -9.571 -10.015 6.129 1.00 0.00 H new ATOM 0 HG3 GLU A 10 -8.483 -8.663 5.889 1.00 0.00 H new ATOM 102 N LYS A 11 -6.793 -9.024 2.719 1.00 0.00 N ATOM 103 CA LYS A 11 -5.501 -8.350 2.648 1.00 0.00 C ATOM 104 C LYS A 11 -5.063 -8.166 1.199 1.00 0.00 C ATOM 105 O LYS A 11 -3.933 -8.479 0.822 1.00 0.00 O ATOM 106 CB LYS A 11 -4.444 -9.149 3.414 1.00 0.00 C ATOM 107 CG LYS A 11 -4.422 -10.625 3.060 1.00 0.00 C ATOM 108 CD LYS A 11 -3.439 -11.392 3.928 1.00 0.00 C ATOM 109 CE LYS A 11 -2.050 -11.416 3.309 1.00 0.00 C ATOM 110 NZ LYS A 11 -1.023 -11.910 4.268 1.00 0.00 N ATOM 0 H LYS A 11 -6.829 -9.919 2.231 1.00 0.00 H new ATOM 0 HA LYS A 11 -5.606 -7.366 3.105 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -3.462 -8.721 3.213 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -4.625 -9.043 4.484 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -5.421 -11.044 3.182 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -4.152 -10.744 2.011 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -3.390 -10.934 4.916 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -3.794 -12.413 4.067 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -2.058 -12.053 2.425 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -1.783 -10.413 2.976 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -0.090 -11.911 3.808 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 -0.998 -11.287 5.101 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -1.263 -12.877 4.566 1.00 0.00 H new ATOM 124 N PRO A 12 -5.975 -7.644 0.365 1.00 0.00 N ATOM 125 CA PRO A 12 -5.704 -7.404 -1.055 1.00 0.00 C ATOM 126 C PRO A 12 -4.711 -6.267 -1.272 1.00 0.00 C ATOM 127 O PRO A 12 -4.394 -5.915 -2.409 1.00 0.00 O ATOM 128 CB PRO A 12 -7.076 -7.030 -1.620 1.00 0.00 C ATOM 129 CG PRO A 12 -7.830 -6.487 -0.456 1.00 0.00 C ATOM 130 CD PRO A 12 -7.341 -7.247 0.746 1.00 0.00 C ATOM 0 HA PRO A 12 -5.252 -8.272 -1.535 1.00 0.00 H new ATOM 0 HB2 PRO A 12 -6.988 -6.290 -2.415 1.00 0.00 H new ATOM 0 HB3 PRO A 12 -7.578 -7.898 -2.047 1.00 0.00 H new ATOM 0 HG2 PRO A 12 -7.652 -5.418 -0.340 1.00 0.00 H new ATOM 0 HG3 PRO A 12 -8.904 -6.619 -0.591 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -7.344 -6.627 1.642 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -7.968 -8.114 0.956 1.00 0.00 H new ATOM 138 N TYR A 13 -4.224 -5.696 -0.176 1.00 0.00 N ATOM 139 CA TYR A 13 -3.269 -4.597 -0.247 1.00 0.00 C ATOM 140 C TYR A 13 -1.961 -4.966 0.446 1.00 0.00 C ATOM 141 O TYR A 13 -1.946 -5.297 1.631 1.00 0.00 O ATOM 142 CB TYR A 13 -3.859 -3.338 0.392 1.00 0.00 C ATOM 143 CG TYR A 13 -5.204 -2.945 -0.176 1.00 0.00 C ATOM 144 CD1 TYR A 13 -5.384 -2.791 -1.545 1.00 0.00 C ATOM 145 CD2 TYR A 13 -6.295 -2.727 0.657 1.00 0.00 C ATOM 146 CE1 TYR A 13 -6.611 -2.431 -2.068 1.00 0.00 C ATOM 147 CE2 TYR A 13 -7.526 -2.368 0.142 1.00 0.00 C ATOM 148 CZ TYR A 13 -7.679 -2.220 -1.220 1.00 0.00 C ATOM 149 OH TYR A 13 -8.903 -1.863 -1.738 1.00 0.00 O ATOM 0 H TYR A 13 -4.475 -5.976 0.772 1.00 0.00 H new ATOM 0 HA TYR A 13 -3.060 -4.399 -1.298 1.00 0.00 H new ATOM 0 HB2 TYR A 13 -3.960 -3.499 1.465 1.00 0.00 H new ATOM 0 HB3 TYR A 13 -3.161 -2.511 0.258 1.00 0.00 H new ATOM 0 HD1 TYR A 13 -4.550 -2.956 -2.212 1.00 0.00 H new ATOM 0 HD2 TYR A 13 -6.179 -2.840 1.725 1.00 0.00 H new ATOM 0 HE1 TYR A 13 -6.734 -2.315 -3.135 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -8.364 -2.204 0.803 1.00 0.00 H new ATOM 0 HH TYR A 13 -9.548 -1.754 -1.008 1.00 0.00 H new ATOM 159 N GLU A 14 -0.865 -4.907 -0.304 1.00 0.00 N ATOM 160 CA GLU A 14 0.449 -5.235 0.237 1.00 0.00 C ATOM 161 C GLU A 14 1.483 -4.190 -0.172 1.00 0.00 C ATOM 162 O GLU A 14 1.302 -3.473 -1.156 1.00 0.00 O ATOM 163 CB GLU A 14 0.890 -6.620 -0.241 1.00 0.00 C ATOM 164 CG GLU A 14 0.460 -7.749 0.681 1.00 0.00 C ATOM 165 CD GLU A 14 -0.907 -8.301 0.327 1.00 0.00 C ATOM 166 OE1 GLU A 14 -1.846 -7.496 0.156 1.00 0.00 O ATOM 167 OE2 GLU A 14 -1.038 -9.539 0.222 1.00 0.00 O ATOM 0 H GLU A 14 -0.861 -4.635 -1.287 1.00 0.00 H new ATOM 0 HA GLU A 14 0.375 -5.240 1.324 1.00 0.00 H new ATOM 0 HB2 GLU A 14 0.481 -6.799 -1.235 1.00 0.00 H new ATOM 0 HB3 GLU A 14 1.976 -6.633 -0.336 1.00 0.00 H new ATOM 0 HG2 GLU A 14 1.196 -8.552 0.634 1.00 0.00 H new ATOM 0 HG3 GLU A 14 0.447 -7.389 1.710 1.00 0.00 H new ATOM 174 N CYS A 15 2.568 -4.109 0.592 1.00 0.00 N ATOM 175 CA CYS A 15 3.631 -3.152 0.312 1.00 0.00 C ATOM 176 C CYS A 15 4.741 -3.799 -0.512 1.00 0.00 C ATOM 177 O CYS A 15 5.190 -4.904 -0.209 1.00 0.00 O ATOM 178 CB CYS A 15 4.206 -2.600 1.617 1.00 0.00 C ATOM 179 SG CYS A 15 5.264 -1.133 1.402 1.00 0.00 S ATOM 0 H CYS A 15 2.734 -4.695 1.410 1.00 0.00 H new ATOM 0 HA CYS A 15 3.205 -2.331 -0.265 1.00 0.00 H new ATOM 0 HB2 CYS A 15 3.383 -2.346 2.285 1.00 0.00 H new ATOM 0 HB3 CYS A 15 4.785 -3.383 2.107 1.00 0.00 H new ATOM 184 N ASP A 16 5.179 -3.102 -1.555 1.00 0.00 N ATOM 185 CA ASP A 16 6.237 -3.606 -2.422 1.00 0.00 C ATOM 186 C ASP A 16 7.611 -3.224 -1.881 1.00 0.00 C ATOM 187 O ASP A 16 8.583 -3.136 -2.631 1.00 0.00 O ATOM 188 CB ASP A 16 6.065 -3.062 -3.841 1.00 0.00 C ATOM 189 CG ASP A 16 6.713 -3.951 -4.884 1.00 0.00 C ATOM 190 OD1 ASP A 16 7.919 -3.772 -5.150 1.00 0.00 O ATOM 191 OD2 ASP A 16 6.012 -4.826 -5.436 1.00 0.00 O ATOM 0 H ASP A 16 4.817 -2.186 -1.820 1.00 0.00 H new ATOM 0 HA ASP A 16 6.166 -4.693 -2.447 1.00 0.00 H new ATOM 0 HB2 ASP A 16 5.002 -2.962 -4.062 1.00 0.00 H new ATOM 0 HB3 ASP A 16 6.498 -2.063 -3.899 1.00 0.00 H new ATOM 196 N VAL A 17 7.685 -2.999 -0.573 1.00 0.00 N ATOM 197 CA VAL A 17 8.940 -2.626 0.070 1.00 0.00 C ATOM 198 C VAL A 17 9.194 -3.475 1.310 1.00 0.00 C ATOM 199 O VAL A 17 10.279 -4.032 1.483 1.00 0.00 O ATOM 200 CB VAL A 17 8.946 -1.139 0.468 1.00 0.00 C ATOM 201 CG1 VAL A 17 10.248 -0.779 1.168 1.00 0.00 C ATOM 202 CG2 VAL A 17 8.729 -0.259 -0.754 1.00 0.00 C ATOM 0 H VAL A 17 6.890 -3.069 0.063 1.00 0.00 H new ATOM 0 HA VAL A 17 9.734 -2.802 -0.656 1.00 0.00 H new ATOM 0 HB VAL A 17 8.126 -0.964 1.164 1.00 0.00 H new ATOM 0 HG11 VAL A 17 10.234 0.276 1.442 1.00 0.00 H new ATOM 0 HG12 VAL A 17 10.358 -1.386 2.067 1.00 0.00 H new ATOM 0 HG13 VAL A 17 11.086 -0.969 0.497 1.00 0.00 H new ATOM 0 HG21 VAL A 17 8.736 0.789 -0.454 1.00 0.00 H new ATOM 0 HG22 VAL A 17 9.527 -0.435 -1.476 1.00 0.00 H new ATOM 0 HG23 VAL A 17 7.768 -0.499 -1.209 1.00 0.00 H new ATOM 212 N CYS A 18 8.188 -3.568 2.173 1.00 0.00 N ATOM 213 CA CYS A 18 8.301 -4.349 3.399 1.00 0.00 C ATOM 214 C CYS A 18 7.388 -5.570 3.353 1.00 0.00 C ATOM 215 O CYS A 18 7.409 -6.408 4.255 1.00 0.00 O ATOM 216 CB CYS A 18 7.954 -3.484 4.613 1.00 0.00 C ATOM 217 SG CYS A 18 6.253 -2.832 4.598 1.00 0.00 S ATOM 0 H CYS A 18 7.285 -3.112 2.046 1.00 0.00 H new ATOM 0 HA CYS A 18 9.332 -4.692 3.488 1.00 0.00 H new ATOM 0 HB2 CYS A 18 8.098 -4.073 5.519 1.00 0.00 H new ATOM 0 HB3 CYS A 18 8.652 -2.648 4.662 1.00 0.00 H new ATOM 222 N ARG A 19 6.588 -5.664 2.296 1.00 0.00 N ATOM 223 CA ARG A 19 5.667 -6.782 2.132 1.00 0.00 C ATOM 224 C ARG A 19 4.687 -6.855 3.300 1.00 0.00 C ATOM 225 O ARG A 19 4.478 -7.918 3.885 1.00 0.00 O ATOM 226 CB ARG A 19 6.441 -8.097 2.021 1.00 0.00 C ATOM 227 CG ARG A 19 7.333 -8.176 0.792 1.00 0.00 C ATOM 228 CD ARG A 19 6.521 -8.420 -0.471 1.00 0.00 C ATOM 229 NE ARG A 19 7.297 -9.114 -1.495 1.00 0.00 N ATOM 230 CZ ARG A 19 6.751 -9.821 -2.477 1.00 0.00 C ATOM 231 NH1 ARG A 19 5.432 -9.928 -2.568 1.00 0.00 N ATOM 232 NH2 ARG A 19 7.524 -10.424 -3.372 1.00 0.00 N ATOM 0 H ARG A 19 6.559 -4.979 1.540 1.00 0.00 H new ATOM 0 HA ARG A 19 5.102 -6.622 1.214 1.00 0.00 H new ATOM 0 HB2 ARG A 19 7.054 -8.225 2.913 1.00 0.00 H new ATOM 0 HB3 ARG A 19 5.733 -8.925 2.000 1.00 0.00 H new ATOM 0 HG2 ARG A 19 7.897 -7.249 0.690 1.00 0.00 H new ATOM 0 HG3 ARG A 19 8.060 -8.978 0.919 1.00 0.00 H new ATOM 0 HD2 ARG A 19 5.637 -9.008 -0.225 1.00 0.00 H new ATOM 0 HD3 ARG A 19 6.170 -7.467 -0.866 1.00 0.00 H new ATOM 0 HE ARG A 19 8.314 -9.052 -1.453 1.00 0.00 H new ATOM 0 HH11 ARG A 19 4.834 -9.466 -1.882 1.00 0.00 H new ATOM 0 HH12 ARG A 19 5.015 -10.472 -3.324 1.00 0.00 H new ATOM 0 HH21 ARG A 19 8.539 -10.344 -3.306 1.00 0.00 H new ATOM 0 HH22 ARG A 19 7.103 -10.967 -4.126 1.00 0.00 H new ATOM 246 N LYS A 20 4.088 -5.717 3.634 1.00 0.00 N ATOM 247 CA LYS A 20 3.129 -5.650 4.731 1.00 0.00 C ATOM 248 C LYS A 20 1.707 -5.496 4.201 1.00 0.00 C ATOM 249 O LYS A 20 1.455 -4.707 3.291 1.00 0.00 O ATOM 250 CB LYS A 20 3.467 -4.482 5.660 1.00 0.00 C ATOM 251 CG LYS A 20 2.669 -4.482 6.952 1.00 0.00 C ATOM 252 CD LYS A 20 3.275 -3.543 7.982 1.00 0.00 C ATOM 253 CE LYS A 20 2.315 -3.285 9.133 1.00 0.00 C ATOM 254 NZ LYS A 20 1.166 -2.433 8.717 1.00 0.00 N ATOM 0 H LYS A 20 4.250 -4.828 3.161 1.00 0.00 H new ATOM 0 HA LYS A 20 3.190 -6.582 5.292 1.00 0.00 H new ATOM 0 HB2 LYS A 20 4.530 -4.515 5.899 1.00 0.00 H new ATOM 0 HB3 LYS A 20 3.288 -3.545 5.132 1.00 0.00 H new ATOM 0 HG2 LYS A 20 1.641 -4.183 6.746 1.00 0.00 H new ATOM 0 HG3 LYS A 20 2.632 -5.493 7.358 1.00 0.00 H new ATOM 0 HD2 LYS A 20 4.200 -3.972 8.367 1.00 0.00 H new ATOM 0 HD3 LYS A 20 3.536 -2.598 7.506 1.00 0.00 H new ATOM 0 HE2 LYS A 20 1.943 -4.235 9.515 1.00 0.00 H new ATOM 0 HE3 LYS A 20 2.849 -2.800 9.950 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 1.043 -1.659 9.400 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 1.352 -2.036 7.774 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 0.300 -3.008 8.686 1.00 0.00 H new ATOM 268 N ALA A 21 0.781 -6.255 4.778 1.00 0.00 N ATOM 269 CA ALA A 21 -0.617 -6.200 4.366 1.00 0.00 C ATOM 270 C ALA A 21 -1.408 -5.231 5.238 1.00 0.00 C ATOM 271 O ALA A 21 -1.227 -5.185 6.455 1.00 0.00 O ATOM 272 CB ALA A 21 -1.237 -7.588 4.420 1.00 0.00 C ATOM 0 H ALA A 21 0.973 -6.915 5.532 1.00 0.00 H new ATOM 0 HA ALA A 21 -0.654 -5.837 3.339 1.00 0.00 H new ATOM 0 HB1 ALA A 21 -2.281 -7.533 4.110 1.00 0.00 H new ATOM 0 HB2 ALA A 21 -0.694 -8.255 3.750 1.00 0.00 H new ATOM 0 HB3 ALA A 21 -1.181 -7.972 5.439 1.00 0.00 H new ATOM 278 N PHE A 22 -2.285 -4.457 4.608 1.00 0.00 N ATOM 279 CA PHE A 22 -3.104 -3.487 5.326 1.00 0.00 C ATOM 280 C PHE A 22 -4.587 -3.712 5.045 1.00 0.00 C ATOM 281 O PHE A 22 -4.965 -4.133 3.952 1.00 0.00 O ATOM 282 CB PHE A 22 -2.709 -2.062 4.931 1.00 0.00 C ATOM 283 CG PHE A 22 -1.251 -1.765 5.140 1.00 0.00 C ATOM 284 CD1 PHE A 22 -0.290 -2.333 4.320 1.00 0.00 C ATOM 285 CD2 PHE A 22 -0.843 -0.917 6.157 1.00 0.00 C ATOM 286 CE1 PHE A 22 1.052 -2.061 4.509 1.00 0.00 C ATOM 287 CE2 PHE A 22 0.497 -0.641 6.351 1.00 0.00 C ATOM 288 CZ PHE A 22 1.446 -1.215 5.526 1.00 0.00 C ATOM 0 H PHE A 22 -2.447 -4.482 3.601 1.00 0.00 H new ATOM 0 HA PHE A 22 -2.930 -3.622 6.394 1.00 0.00 H new ATOM 0 HB2 PHE A 22 -2.958 -1.902 3.882 1.00 0.00 H new ATOM 0 HB3 PHE A 22 -3.303 -1.355 5.511 1.00 0.00 H new ATOM 0 HD1 PHE A 22 -0.593 -2.996 3.523 1.00 0.00 H new ATOM 0 HD2 PHE A 22 -1.580 -0.467 6.805 1.00 0.00 H new ATOM 0 HE1 PHE A 22 1.791 -2.510 3.862 1.00 0.00 H new ATOM 0 HE2 PHE A 22 0.803 0.023 7.146 1.00 0.00 H new ATOM 0 HZ PHE A 22 2.494 -1.002 5.677 1.00 0.00 H new ATOM 298 N SER A 23 -5.421 -3.429 6.040 1.00 0.00 N ATOM 299 CA SER A 23 -6.862 -3.605 5.903 1.00 0.00 C ATOM 300 C SER A 23 -7.424 -2.671 4.835 1.00 0.00 C ATOM 301 O SER A 23 -8.192 -3.091 3.968 1.00 0.00 O ATOM 302 CB SER A 23 -7.559 -3.346 7.240 1.00 0.00 C ATOM 303 OG SER A 23 -7.368 -4.429 8.133 1.00 0.00 O ATOM 0 H SER A 23 -5.124 -3.077 6.950 1.00 0.00 H new ATOM 0 HA SER A 23 -7.050 -4.634 5.597 1.00 0.00 H new ATOM 0 HB2 SER A 23 -7.170 -2.430 7.685 1.00 0.00 H new ATOM 0 HB3 SER A 23 -8.625 -3.191 7.074 1.00 0.00 H new ATOM 0 HG SER A 23 -7.822 -4.238 8.980 1.00 0.00 H new ATOM 309 N HIS A 24 -7.034 -1.402 4.903 1.00 0.00 N ATOM 310 CA HIS A 24 -7.498 -0.407 3.942 1.00 0.00 C ATOM 311 C HIS A 24 -6.335 0.129 3.112 1.00 0.00 C ATOM 312 O HIS A 24 -5.209 0.234 3.597 1.00 0.00 O ATOM 313 CB HIS A 24 -8.197 0.745 4.665 1.00 0.00 C ATOM 314 CG HIS A 24 -9.138 1.517 3.793 1.00 0.00 C ATOM 315 ND1 HIS A 24 -9.095 2.889 3.669 1.00 0.00 N ATOM 316 CD2 HIS A 24 -10.150 1.100 2.996 1.00 0.00 C ATOM 317 CE1 HIS A 24 -10.041 3.284 2.836 1.00 0.00 C ATOM 318 NE2 HIS A 24 -10.695 2.217 2.413 1.00 0.00 N ATOM 0 H HIS A 24 -6.398 -1.038 5.613 1.00 0.00 H new ATOM 0 HA HIS A 24 -8.209 -0.889 3.271 1.00 0.00 H new ATOM 0 HB2 HIS A 24 -8.748 0.347 5.517 1.00 0.00 H new ATOM 0 HB3 HIS A 24 -7.443 1.424 5.062 1.00 0.00 H new ATOM 0 HD2 HIS A 24 -10.469 0.079 2.847 1.00 0.00 H new ATOM 0 HE1 HIS A 24 -10.245 4.305 2.550 1.00 0.00 H new ATOM 0 HE2 HIS A 24 -11.478 2.222 1.759 1.00 0.00 H new ATOM 326 N HIS A 25 -6.617 0.465 1.857 1.00 0.00 N ATOM 327 CA HIS A 25 -5.594 0.990 0.959 1.00 0.00 C ATOM 328 C HIS A 25 -4.883 2.186 1.584 1.00 0.00 C ATOM 329 O HIS A 25 -3.666 2.172 1.764 1.00 0.00 O ATOM 330 CB HIS A 25 -6.218 1.394 -0.378 1.00 0.00 C ATOM 331 CG HIS A 25 -5.221 1.527 -1.488 1.00 0.00 C ATOM 332 ND1 HIS A 25 -5.159 2.629 -2.315 1.00 0.00 N ATOM 333 CD2 HIS A 25 -4.242 0.690 -1.904 1.00 0.00 C ATOM 334 CE1 HIS A 25 -4.187 2.463 -3.193 1.00 0.00 C ATOM 335 NE2 HIS A 25 -3.614 1.294 -2.965 1.00 0.00 N ATOM 0 H HIS A 25 -7.544 0.383 1.439 1.00 0.00 H new ATOM 0 HA HIS A 25 -4.859 0.204 0.786 1.00 0.00 H new ATOM 0 HB2 HIS A 25 -6.966 0.653 -0.659 1.00 0.00 H new ATOM 0 HB3 HIS A 25 -6.740 2.343 -0.254 1.00 0.00 H new ATOM 0 HD2 HIS A 25 -4.000 -0.273 -1.480 1.00 0.00 H new ATOM 0 HE1 HIS A 25 -3.908 3.163 -3.966 1.00 0.00 H new ATOM 0 HE2 HIS A 25 -2.832 0.904 -3.492 1.00 0.00 H new ATOM 343 N ALA A 26 -5.652 3.219 1.912 1.00 0.00 N ATOM 344 CA ALA A 26 -5.096 4.423 2.519 1.00 0.00 C ATOM 345 C ALA A 26 -3.920 4.085 3.429 1.00 0.00 C ATOM 346 O ALA A 26 -2.832 4.642 3.286 1.00 0.00 O ATOM 347 CB ALA A 26 -6.171 5.167 3.296 1.00 0.00 C ATOM 0 H ALA A 26 -6.661 3.247 1.768 1.00 0.00 H new ATOM 0 HA ALA A 26 -4.730 5.068 1.720 1.00 0.00 H new ATOM 0 HB1 ALA A 26 -5.742 6.063 3.744 1.00 0.00 H new ATOM 0 HB2 ALA A 26 -6.978 5.450 2.620 1.00 0.00 H new ATOM 0 HB3 ALA A 26 -6.564 4.522 4.082 1.00 0.00 H new ATOM 353 N SER A 27 -4.146 3.171 4.367 1.00 0.00 N ATOM 354 CA SER A 27 -3.106 2.763 5.304 1.00 0.00 C ATOM 355 C SER A 27 -1.809 2.439 4.569 1.00 0.00 C ATOM 356 O SER A 27 -0.724 2.835 4.997 1.00 0.00 O ATOM 357 CB SER A 27 -3.566 1.547 6.111 1.00 0.00 C ATOM 358 OG SER A 27 -2.977 1.538 7.400 1.00 0.00 O ATOM 0 H SER A 27 -5.041 2.699 4.498 1.00 0.00 H new ATOM 0 HA SER A 27 -2.919 3.593 5.985 1.00 0.00 H new ATOM 0 HB2 SER A 27 -4.652 1.558 6.204 1.00 0.00 H new ATOM 0 HB3 SER A 27 -3.301 0.633 5.580 1.00 0.00 H new ATOM 0 HG SER A 27 -3.288 0.752 7.896 1.00 0.00 H new ATOM 364 N LEU A 28 -1.930 1.717 3.460 1.00 0.00 N ATOM 365 CA LEU A 28 -0.767 1.339 2.664 1.00 0.00 C ATOM 366 C LEU A 28 -0.261 2.522 1.843 1.00 0.00 C ATOM 367 O LEU A 28 0.944 2.757 1.750 1.00 0.00 O ATOM 368 CB LEU A 28 -1.117 0.173 1.737 1.00 0.00 C ATOM 369 CG LEU A 28 -0.167 -0.057 0.561 1.00 0.00 C ATOM 370 CD1 LEU A 28 1.204 -0.486 1.058 1.00 0.00 C ATOM 371 CD2 LEU A 28 -0.741 -1.097 -0.391 1.00 0.00 C ATOM 0 H LEU A 28 -2.820 1.382 3.092 1.00 0.00 H new ATOM 0 HA LEU A 28 0.025 1.029 3.346 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -1.154 -0.740 2.332 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -2.119 0.337 1.342 1.00 0.00 H new ATOM 0 HG LEU A 28 -0.056 0.882 0.019 1.00 0.00 H new ATOM 0 HD11 LEU A 28 1.866 -0.645 0.207 1.00 0.00 H new ATOM 0 HD12 LEU A 28 1.618 0.292 1.700 1.00 0.00 H new ATOM 0 HD13 LEU A 28 1.112 -1.413 1.624 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -0.052 -1.249 -1.222 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -0.881 -2.038 0.140 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -1.701 -0.750 -0.774 1.00 0.00 H new ATOM 383 N THR A 29 -1.191 3.265 1.250 1.00 0.00 N ATOM 384 CA THR A 29 -0.840 4.423 0.439 1.00 0.00 C ATOM 385 C THR A 29 0.019 5.406 1.226 1.00 0.00 C ATOM 386 O THR A 29 1.057 5.860 0.745 1.00 0.00 O ATOM 387 CB THR A 29 -2.097 5.152 -0.072 1.00 0.00 C ATOM 388 OG1 THR A 29 -2.668 4.433 -1.171 1.00 0.00 O ATOM 389 CG2 THR A 29 -1.760 6.570 -0.509 1.00 0.00 C ATOM 0 H THR A 29 -2.193 3.085 1.317 1.00 0.00 H new ATOM 0 HA THR A 29 -0.272 4.051 -0.414 1.00 0.00 H new ATOM 0 HB THR A 29 -2.818 5.201 0.744 1.00 0.00 H new ATOM 0 HG1 THR A 29 -3.468 4.902 -1.489 1.00 0.00 H new ATOM 0 HG21 THR A 29 -2.663 7.065 -0.866 1.00 0.00 H new ATOM 0 HG22 THR A 29 -1.352 7.124 0.337 1.00 0.00 H new ATOM 0 HG23 THR A 29 -1.023 6.538 -1.311 1.00 0.00 H new ATOM 397 N GLN A 30 -0.420 5.730 2.438 1.00 0.00 N ATOM 398 CA GLN A 30 0.310 6.660 3.291 1.00 0.00 C ATOM 399 C GLN A 30 1.561 6.004 3.866 1.00 0.00 C ATOM 400 O GLN A 30 2.646 6.586 3.845 1.00 0.00 O ATOM 401 CB GLN A 30 -0.588 7.156 4.426 1.00 0.00 C ATOM 402 CG GLN A 30 0.165 7.906 5.514 1.00 0.00 C ATOM 403 CD GLN A 30 -0.725 8.294 6.678 1.00 0.00 C ATOM 404 OE1 GLN A 30 -1.844 8.772 6.487 1.00 0.00 O ATOM 405 NE2 GLN A 30 -0.233 8.089 7.894 1.00 0.00 N ATOM 0 H GLN A 30 -1.277 5.362 2.851 1.00 0.00 H new ATOM 0 HA GLN A 30 0.616 7.510 2.681 1.00 0.00 H new ATOM 0 HB2 GLN A 30 -1.356 7.809 4.012 1.00 0.00 H new ATOM 0 HB3 GLN A 30 -1.100 6.303 4.872 1.00 0.00 H new ATOM 0 HG2 GLN A 30 0.983 7.285 5.878 1.00 0.00 H new ATOM 0 HG3 GLN A 30 0.612 8.804 5.088 1.00 0.00 H new ATOM 0 HE21 GLN A 30 0.699 7.691 8.006 1.00 0.00 H new ATOM 0 HE22 GLN A 30 -0.787 8.330 8.716 1.00 0.00 H new ATOM 414 N HIS A 31 1.402 4.788 4.381 1.00 0.00 N ATOM 415 CA HIS A 31 2.519 4.052 4.962 1.00 0.00 C ATOM 416 C HIS A 31 3.719 4.052 4.019 1.00 0.00 C ATOM 417 O HIS A 31 4.860 4.204 4.453 1.00 0.00 O ATOM 418 CB HIS A 31 2.102 2.615 5.276 1.00 0.00 C ATOM 419 CG HIS A 31 3.242 1.643 5.258 1.00 0.00 C ATOM 420 ND1 HIS A 31 4.003 1.355 6.371 1.00 0.00 N ATOM 421 CD2 HIS A 31 3.747 0.890 4.253 1.00 0.00 C ATOM 422 CE1 HIS A 31 4.928 0.468 6.051 1.00 0.00 C ATOM 423 NE2 HIS A 31 4.794 0.169 4.771 1.00 0.00 N ATOM 0 H HIS A 31 0.511 4.292 4.408 1.00 0.00 H new ATOM 0 HA HIS A 31 2.807 4.549 5.888 1.00 0.00 H new ATOM 0 HB2 HIS A 31 1.629 2.589 6.257 1.00 0.00 H new ATOM 0 HB3 HIS A 31 1.352 2.296 4.552 1.00 0.00 H new ATOM 0 HD1 HIS A 31 3.872 1.763 7.297 1.00 0.00 H new ATOM 0 HD2 HIS A 31 3.392 0.862 3.233 1.00 0.00 H new ATOM 0 HE1 HIS A 31 5.668 0.057 6.722 1.00 0.00 H new ATOM 431 N GLN A 32 3.451 3.879 2.729 1.00 0.00 N ATOM 432 CA GLN A 32 4.509 3.858 1.726 1.00 0.00 C ATOM 433 C GLN A 32 5.514 4.979 1.971 1.00 0.00 C ATOM 434 O GLN A 32 6.691 4.856 1.631 1.00 0.00 O ATOM 435 CB GLN A 32 3.914 3.987 0.323 1.00 0.00 C ATOM 436 CG GLN A 32 3.374 2.679 -0.232 1.00 0.00 C ATOM 437 CD GLN A 32 3.465 2.604 -1.743 1.00 0.00 C ATOM 438 OE1 GLN A 32 3.904 3.550 -2.398 1.00 0.00 O ATOM 439 NE2 GLN A 32 3.051 1.476 -2.306 1.00 0.00 N ATOM 0 H GLN A 32 2.511 3.751 2.354 1.00 0.00 H new ATOM 0 HA GLN A 32 5.031 2.904 1.805 1.00 0.00 H new ATOM 0 HB2 GLN A 32 3.110 4.722 0.345 1.00 0.00 H new ATOM 0 HB3 GLN A 32 4.678 4.371 -0.353 1.00 0.00 H new ATOM 0 HG2 GLN A 32 3.929 1.848 0.203 1.00 0.00 H new ATOM 0 HG3 GLN A 32 2.334 2.562 0.072 1.00 0.00 H new ATOM 0 HE21 GLN A 32 2.694 0.717 -1.725 1.00 0.00 H new ATOM 0 HE22 GLN A 32 3.089 1.368 -3.320 1.00 0.00 H new ATOM 448 N ARG A 33 5.042 6.071 2.562 1.00 0.00 N ATOM 449 CA ARG A 33 5.898 7.215 2.850 1.00 0.00 C ATOM 450 C ARG A 33 7.103 6.795 3.688 1.00 0.00 C ATOM 451 O ARG A 33 8.238 7.165 3.391 1.00 0.00 O ATOM 452 CB ARG A 33 5.107 8.300 3.583 1.00 0.00 C ATOM 453 CG ARG A 33 4.069 8.989 2.713 1.00 0.00 C ATOM 454 CD ARG A 33 3.680 10.346 3.279 1.00 0.00 C ATOM 455 NE ARG A 33 3.093 10.235 4.612 1.00 0.00 N ATOM 456 CZ ARG A 33 2.606 11.270 5.289 1.00 0.00 C ATOM 457 NH1 ARG A 33 2.637 12.486 4.760 1.00 0.00 N ATOM 458 NH2 ARG A 33 2.087 11.089 6.497 1.00 0.00 N ATOM 0 H ARG A 33 4.071 6.188 2.851 1.00 0.00 H new ATOM 0 HA ARG A 33 6.258 7.615 1.902 1.00 0.00 H new ATOM 0 HB2 ARG A 33 4.609 7.855 4.445 1.00 0.00 H new ATOM 0 HB3 ARG A 33 5.801 9.048 3.967 1.00 0.00 H new ATOM 0 HG2 ARG A 33 4.463 9.114 1.704 1.00 0.00 H new ATOM 0 HG3 ARG A 33 3.183 8.359 2.634 1.00 0.00 H new ATOM 0 HD2 ARG A 33 4.561 10.986 3.323 1.00 0.00 H new ATOM 0 HD3 ARG A 33 2.969 10.828 2.609 1.00 0.00 H new ATOM 0 HE ARG A 33 3.055 9.313 5.047 1.00 0.00 H new ATOM 0 HH11 ARG A 33 3.035 12.628 3.832 1.00 0.00 H new ATOM 0 HH12 ARG A 33 2.263 13.279 5.281 1.00 0.00 H new ATOM 0 HH21 ARG A 33 2.062 10.155 6.907 1.00 0.00 H new ATOM 0 HH22 ARG A 33 1.713 11.884 7.016 1.00 0.00 H new ATOM 472 N VAL A 34 6.846 6.019 4.737 1.00 0.00 N ATOM 473 CA VAL A 34 7.908 5.548 5.618 1.00 0.00 C ATOM 474 C VAL A 34 9.142 5.141 4.821 1.00 0.00 C ATOM 475 O VAL A 34 10.267 5.219 5.315 1.00 0.00 O ATOM 476 CB VAL A 34 7.442 4.352 6.469 1.00 0.00 C ATOM 477 CG1 VAL A 34 6.247 4.740 7.327 1.00 0.00 C ATOM 478 CG2 VAL A 34 7.106 3.164 5.579 1.00 0.00 C ATOM 0 H VAL A 34 5.912 5.704 4.997 1.00 0.00 H new ATOM 0 HA VAL A 34 8.163 6.377 6.279 1.00 0.00 H new ATOM 0 HB VAL A 34 8.256 4.061 7.133 1.00 0.00 H new ATOM 0 HG11 VAL A 34 5.932 3.882 7.921 1.00 0.00 H new ATOM 0 HG12 VAL A 34 6.526 5.558 7.991 1.00 0.00 H new ATOM 0 HG13 VAL A 34 5.426 5.058 6.685 1.00 0.00 H new ATOM 0 HG21 VAL A 34 6.779 2.328 6.197 1.00 0.00 H new ATOM 0 HG22 VAL A 34 6.308 3.440 4.889 1.00 0.00 H new ATOM 0 HG23 VAL A 34 7.990 2.872 5.013 1.00 0.00 H new ATOM 488 N HIS A 35 8.924 4.705 3.584 1.00 0.00 N ATOM 489 CA HIS A 35 10.020 4.286 2.717 1.00 0.00 C ATOM 490 C HIS A 35 10.413 5.406 1.759 1.00 0.00 C ATOM 491 O HIS A 35 10.066 5.377 0.578 1.00 0.00 O ATOM 492 CB HIS A 35 9.624 3.038 1.927 1.00 0.00 C ATOM 493 CG HIS A 35 8.927 2.001 2.753 1.00 0.00 C ATOM 494 ND1 HIS A 35 9.439 1.515 3.938 1.00 0.00 N ATOM 495 CD2 HIS A 35 7.752 1.359 2.561 1.00 0.00 C ATOM 496 CE1 HIS A 35 8.609 0.617 4.437 1.00 0.00 C ATOM 497 NE2 HIS A 35 7.577 0.504 3.622 1.00 0.00 N ATOM 0 H HIS A 35 7.999 4.633 3.160 1.00 0.00 H new ATOM 0 HA HIS A 35 10.879 4.052 3.345 1.00 0.00 H new ATOM 0 HB2 HIS A 35 8.974 3.331 1.103 1.00 0.00 H new ATOM 0 HB3 HIS A 35 10.519 2.598 1.486 1.00 0.00 H new ATOM 0 HD1 HIS A 35 10.320 1.804 4.362 1.00 0.00 H new ATOM 0 HD2 HIS A 35 7.077 1.493 1.729 1.00 0.00 H new ATOM 0 HE1 HIS A 35 8.751 0.068 5.356 1.00 0.00 H new ATOM 505 N SER A 36 11.139 6.392 2.276 1.00 0.00 N ATOM 506 CA SER A 36 11.576 7.525 1.467 1.00 0.00 C ATOM 507 C SER A 36 12.832 7.174 0.676 1.00 0.00 C ATOM 508 O SER A 36 12.792 7.038 -0.546 1.00 0.00 O ATOM 509 CB SER A 36 11.842 8.741 2.356 1.00 0.00 C ATOM 510 OG SER A 36 11.604 9.948 1.653 1.00 0.00 O ATOM 0 H SER A 36 11.437 6.430 3.251 1.00 0.00 H new ATOM 0 HA SER A 36 10.780 7.766 0.763 1.00 0.00 H new ATOM 0 HB2 SER A 36 11.203 8.698 3.238 1.00 0.00 H new ATOM 0 HB3 SER A 36 12.873 8.719 2.709 1.00 0.00 H new ATOM 0 HG SER A 36 12.452 10.420 1.517 1.00 0.00 H new ATOM 516 N GLY A 37 13.949 7.030 1.384 1.00 0.00 N ATOM 517 CA GLY A 37 15.202 6.697 0.732 1.00 0.00 C ATOM 518 C GLY A 37 15.338 7.348 -0.630 1.00 0.00 C ATOM 519 O GLY A 37 15.080 6.717 -1.654 1.00 0.00 O ATOM 0 H GLY A 37 14.008 7.138 2.397 1.00 0.00 H new ATOM 0 HA2 GLY A 37 16.032 7.010 1.365 1.00 0.00 H new ATOM 0 HA3 GLY A 37 15.275 5.615 0.623 1.00 0.00 H new ATOM 523 N GLU A 38 15.744 8.614 -0.641 1.00 0.00 N ATOM 524 CA GLU A 38 15.911 9.351 -1.889 1.00 0.00 C ATOM 525 C GLU A 38 17.358 9.288 -2.368 1.00 0.00 C ATOM 526 O GLU A 38 17.889 10.259 -2.907 1.00 0.00 O ATOM 527 CB GLU A 38 15.486 10.810 -1.706 1.00 0.00 C ATOM 528 CG GLU A 38 14.016 11.057 -2.004 1.00 0.00 C ATOM 529 CD GLU A 38 13.119 10.728 -0.827 1.00 0.00 C ATOM 530 OE1 GLU A 38 13.552 10.939 0.326 1.00 0.00 O ATOM 531 OE2 GLU A 38 11.985 10.259 -1.057 1.00 0.00 O ATOM 0 H GLU A 38 15.963 9.150 0.199 1.00 0.00 H new ATOM 0 HA GLU A 38 15.276 8.887 -2.643 1.00 0.00 H new ATOM 0 HB2 GLU A 38 15.697 11.115 -0.681 1.00 0.00 H new ATOM 0 HB3 GLU A 38 16.091 11.441 -2.357 1.00 0.00 H new ATOM 0 HG2 GLU A 38 13.876 12.102 -2.282 1.00 0.00 H new ATOM 0 HG3 GLU A 38 13.717 10.456 -2.863 1.00 0.00 H new ATOM 538 N LYS A 39 17.992 8.137 -2.168 1.00 0.00 N ATOM 539 CA LYS A 39 19.377 7.944 -2.579 1.00 0.00 C ATOM 540 C LYS A 39 19.731 6.461 -2.622 1.00 0.00 C ATOM 541 O LYS A 39 19.270 5.665 -1.804 1.00 0.00 O ATOM 542 CB LYS A 39 20.321 8.677 -1.624 1.00 0.00 C ATOM 543 CG LYS A 39 20.604 10.113 -2.030 1.00 0.00 C ATOM 544 CD LYS A 39 21.832 10.662 -1.323 1.00 0.00 C ATOM 545 CE LYS A 39 21.489 11.185 0.063 1.00 0.00 C ATOM 546 NZ LYS A 39 20.678 12.432 0.001 1.00 0.00 N ATOM 0 H LYS A 39 17.567 7.323 -1.723 1.00 0.00 H new ATOM 0 HA LYS A 39 19.492 8.356 -3.582 1.00 0.00 H new ATOM 0 HB2 LYS A 39 19.889 8.670 -0.623 1.00 0.00 H new ATOM 0 HB3 LYS A 39 21.263 8.132 -1.568 1.00 0.00 H new ATOM 0 HG2 LYS A 39 20.751 10.165 -3.109 1.00 0.00 H new ATOM 0 HG3 LYS A 39 19.740 10.735 -1.796 1.00 0.00 H new ATOM 0 HD2 LYS A 39 22.587 9.880 -1.241 1.00 0.00 H new ATOM 0 HD3 LYS A 39 22.268 11.464 -1.918 1.00 0.00 H new ATOM 0 HE2 LYS A 39 20.939 10.421 0.613 1.00 0.00 H new ATOM 0 HE3 LYS A 39 22.408 11.377 0.616 1.00 0.00 H new ATOM 0 HZ1 LYS A 39 20.748 12.937 0.908 1.00 0.00 H new ATOM 0 HZ2 LYS A 39 21.035 13.041 -0.763 1.00 0.00 H new ATOM 0 HZ3 LYS A 39 19.684 12.191 -0.185 1.00 0.00 H new ATOM 560 N PRO A 40 20.569 6.080 -3.597 1.00 0.00 N ATOM 561 CA PRO A 40 21.005 4.690 -3.767 1.00 0.00 C ATOM 562 C PRO A 40 21.938 4.234 -2.651 1.00 0.00 C ATOM 563 O PRO A 40 23.127 4.553 -2.654 1.00 0.00 O ATOM 564 CB PRO A 40 21.744 4.713 -5.107 1.00 0.00 C ATOM 565 CG PRO A 40 22.207 6.120 -5.261 1.00 0.00 C ATOM 566 CD PRO A 40 21.157 6.975 -4.607 1.00 0.00 C ATOM 0 HA PRO A 40 20.167 3.993 -3.738 1.00 0.00 H new ATOM 0 HB2 PRO A 40 22.584 4.018 -5.108 1.00 0.00 H new ATOM 0 HB3 PRO A 40 21.087 4.421 -5.926 1.00 0.00 H new ATOM 0 HG2 PRO A 40 23.178 6.265 -4.788 1.00 0.00 H new ATOM 0 HG3 PRO A 40 22.322 6.380 -6.313 1.00 0.00 H new ATOM 0 HD2 PRO A 40 21.590 7.865 -4.151 1.00 0.00 H new ATOM 0 HD3 PRO A 40 20.411 7.315 -5.325 1.00 0.00 H new ATOM 574 N SER A 41 21.392 3.485 -1.698 1.00 0.00 N ATOM 575 CA SER A 41 22.176 2.988 -0.574 1.00 0.00 C ATOM 576 C SER A 41 22.054 1.472 -0.456 1.00 0.00 C ATOM 577 O SER A 41 23.055 0.756 -0.450 1.00 0.00 O ATOM 578 CB SER A 41 21.718 3.650 0.727 1.00 0.00 C ATOM 579 OG SER A 41 21.669 5.060 0.591 1.00 0.00 O ATOM 0 H SER A 41 20.410 3.209 -1.682 1.00 0.00 H new ATOM 0 HA SER A 41 23.222 3.239 -0.753 1.00 0.00 H new ATOM 0 HB2 SER A 41 20.733 3.274 1.003 1.00 0.00 H new ATOM 0 HB3 SER A 41 22.400 3.383 1.535 1.00 0.00 H new ATOM 0 HG SER A 41 21.372 5.460 1.435 1.00 0.00 H new ATOM 585 N GLY A 42 20.819 0.989 -0.362 1.00 0.00 N ATOM 586 CA GLY A 42 20.588 -0.439 -0.245 1.00 0.00 C ATOM 587 C GLY A 42 20.387 -1.106 -1.592 1.00 0.00 C ATOM 588 O GLY A 42 21.336 -1.561 -2.230 1.00 0.00 O ATOM 0 H GLY A 42 19.974 1.561 -0.365 1.00 0.00 H new ATOM 0 HA2 GLY A 42 21.435 -0.901 0.263 1.00 0.00 H new ATOM 0 HA3 GLY A 42 19.710 -0.612 0.377 1.00 0.00 H new ATOM 592 N PRO A 43 19.125 -1.173 -2.041 1.00 0.00 N ATOM 593 CA PRO A 43 18.774 -1.789 -3.324 1.00 0.00 C ATOM 594 C PRO A 43 19.259 -0.967 -4.514 1.00 0.00 C ATOM 595 O PRO A 43 19.111 0.255 -4.538 1.00 0.00 O ATOM 596 CB PRO A 43 17.244 -1.830 -3.290 1.00 0.00 C ATOM 597 CG PRO A 43 16.856 -0.727 -2.366 1.00 0.00 C ATOM 598 CD PRO A 43 17.945 -0.651 -1.332 1.00 0.00 C ATOM 0 HA PRO A 43 19.238 -2.768 -3.447 1.00 0.00 H new ATOM 0 HB2 PRO A 43 16.822 -1.681 -4.284 1.00 0.00 H new ATOM 0 HB3 PRO A 43 16.882 -2.793 -2.931 1.00 0.00 H new ATOM 0 HG2 PRO A 43 16.761 0.217 -2.903 1.00 0.00 H new ATOM 0 HG3 PRO A 43 15.890 -0.928 -1.902 1.00 0.00 H new ATOM 0 HD2 PRO A 43 18.102 0.371 -0.988 1.00 0.00 H new ATOM 0 HD3 PRO A 43 17.707 -1.250 -0.453 1.00 0.00 H new ATOM 606 N SER A 44 19.837 -1.646 -5.500 1.00 0.00 N ATOM 607 CA SER A 44 20.346 -0.978 -6.692 1.00 0.00 C ATOM 608 C SER A 44 19.304 -0.985 -7.806 1.00 0.00 C ATOM 609 O SER A 44 18.868 0.069 -8.270 1.00 0.00 O ATOM 610 CB SER A 44 21.629 -1.657 -7.174 1.00 0.00 C ATOM 611 OG SER A 44 22.219 -0.935 -8.241 1.00 0.00 O ATOM 0 H SER A 44 19.964 -2.658 -5.497 1.00 0.00 H new ATOM 0 HA SER A 44 20.567 0.057 -6.432 1.00 0.00 H new ATOM 0 HB2 SER A 44 22.336 -1.733 -6.348 1.00 0.00 H new ATOM 0 HB3 SER A 44 21.406 -2.674 -7.498 1.00 0.00 H new ATOM 0 HG SER A 44 23.038 -1.389 -8.530 1.00 0.00 H new ATOM 617 N SER A 45 18.908 -2.181 -8.230 1.00 0.00 N ATOM 618 CA SER A 45 17.920 -2.327 -9.292 1.00 0.00 C ATOM 619 C SER A 45 16.586 -1.710 -8.882 1.00 0.00 C ATOM 620 O SER A 45 15.944 -1.013 -9.666 1.00 0.00 O ATOM 621 CB SER A 45 17.727 -3.804 -9.638 1.00 0.00 C ATOM 622 OG SER A 45 18.847 -4.315 -10.339 1.00 0.00 O ATOM 0 H SER A 45 19.256 -3.063 -7.854 1.00 0.00 H new ATOM 0 HA SER A 45 18.289 -1.800 -10.172 1.00 0.00 H new ATOM 0 HB2 SER A 45 17.574 -4.378 -8.724 1.00 0.00 H new ATOM 0 HB3 SER A 45 16.829 -3.924 -10.244 1.00 0.00 H new ATOM 0 HG SER A 45 18.699 -5.261 -10.547 1.00 0.00 H new ATOM 628 N GLY A 46 16.176 -1.973 -7.645 1.00 0.00 N ATOM 629 CA GLY A 46 14.921 -1.437 -7.150 1.00 0.00 C ATOM 630 C GLY A 46 13.773 -1.665 -8.114 1.00 0.00 C ATOM 631 O GLY A 46 13.735 -2.709 -8.763 1.00 0.00 O ATOM 0 H GLY A 46 16.690 -2.547 -6.977 1.00 0.00 H new ATOM 0 HA2 GLY A 46 14.684 -1.900 -6.192 1.00 0.00 H new ATOM 0 HA3 GLY A 46 15.032 -0.368 -6.969 1.00 0.00 H new TER 635 GLY A 46 HETATM 636 ZN ZN A 181 6.171 -0.819 3.533 1.00 0.00 ZN