USER MOD reduce.3.24.130724 H: found=0, std=0, add=311, rem=0, adj=13 USER MOD reduce.3.24.130724 removed 308 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 Set 1.1: A 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Set 1.2: A 23 THR OG1 : rot 180:sc= 0 USER MOD Single : A 1 GLY N :NH3+ -111:sc= 0.00865 (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 8 THR OG1 : rot -59:sc= 0.737 USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 16 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 24 GLN : amide:sc= -0.274 K(o=-0.27,f=-3!) USER MOD Single : A 25 ASN : amide:sc= -0.0632 K(o=-0.063,f=-0.68) USER MOD Single : A 26 SER OG : rot 180:sc= 0 USER MOD Single : A 27 HIS : no HD1:sc= -1.78 X(o=-1.8,f=-1.6) USER MOD Single : A 36 THR OG1 : rot 54:sc= 0.248 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 180:sc= 0 USER MOD Single : A 45 SER OG : rot 36:sc= 0.312 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 10.216 -25.376 -3.919 1.00 0.00 N ATOM 2 CA GLY A 1 9.626 -25.320 -2.595 1.00 0.00 C ATOM 3 C GLY A 1 8.675 -24.150 -2.432 1.00 0.00 C ATOM 4 O GLY A 1 8.917 -23.067 -2.964 1.00 0.00 O ATOM 0 H1 GLY A 1 9.843 -26.201 -4.431 1.00 0.00 H new ATOM 0 H2 GLY A 1 9.979 -24.508 -4.441 1.00 0.00 H new ATOM 0 H3 GLY A 1 11.249 -25.459 -3.835 1.00 0.00 H new ATOM 0 HA2 GLY A 1 9.091 -26.249 -2.400 1.00 0.00 H new ATOM 0 HA3 GLY A 1 10.419 -25.246 -1.850 1.00 0.00 H new ATOM 8 N SER A 2 7.590 -24.370 -1.697 1.00 0.00 N ATOM 9 CA SER A 2 6.596 -23.326 -1.471 1.00 0.00 C ATOM 10 C SER A 2 6.407 -23.071 0.021 1.00 0.00 C ATOM 11 O SER A 2 6.405 -24.002 0.826 1.00 0.00 O ATOM 12 CB SER A 2 5.261 -23.718 -2.107 1.00 0.00 C ATOM 13 OG SER A 2 4.600 -24.707 -1.337 1.00 0.00 O ATOM 0 H SER A 2 7.376 -25.261 -1.248 1.00 0.00 H new ATOM 0 HA SER A 2 6.956 -22.408 -1.936 1.00 0.00 H new ATOM 0 HB2 SER A 2 4.625 -22.837 -2.197 1.00 0.00 H new ATOM 0 HB3 SER A 2 5.432 -24.092 -3.116 1.00 0.00 H new ATOM 0 HG SER A 2 3.749 -24.939 -1.764 1.00 0.00 H new ATOM 19 N SER A 3 6.248 -21.802 0.382 1.00 0.00 N ATOM 20 CA SER A 3 6.061 -21.422 1.778 1.00 0.00 C ATOM 21 C SER A 3 5.184 -20.179 1.890 1.00 0.00 C ATOM 22 O SER A 3 5.010 -19.439 0.923 1.00 0.00 O ATOM 23 CB SER A 3 7.415 -21.166 2.444 1.00 0.00 C ATOM 24 OG SER A 3 8.075 -20.061 1.850 1.00 0.00 O ATOM 0 H SER A 3 6.245 -21.019 -0.272 1.00 0.00 H new ATOM 0 HA SER A 3 5.562 -22.245 2.289 1.00 0.00 H new ATOM 0 HB2 SER A 3 7.271 -20.978 3.508 1.00 0.00 H new ATOM 0 HB3 SER A 3 8.040 -22.055 2.359 1.00 0.00 H new ATOM 0 HG SER A 3 8.937 -19.917 2.294 1.00 0.00 H new ATOM 30 N GLY A 4 4.631 -19.957 3.079 1.00 0.00 N ATOM 31 CA GLY A 4 3.778 -18.804 3.297 1.00 0.00 C ATOM 32 C GLY A 4 3.429 -18.608 4.759 1.00 0.00 C ATOM 33 O GLY A 4 2.776 -19.456 5.367 1.00 0.00 O ATOM 0 H GLY A 4 4.759 -20.556 3.895 1.00 0.00 H new ATOM 0 HA2 GLY A 4 4.278 -17.910 2.923 1.00 0.00 H new ATOM 0 HA3 GLY A 4 2.860 -18.921 2.720 1.00 0.00 H new ATOM 37 N SER A 5 3.869 -17.489 5.326 1.00 0.00 N ATOM 38 CA SER A 5 3.604 -17.188 6.728 1.00 0.00 C ATOM 39 C SER A 5 2.574 -16.070 6.858 1.00 0.00 C ATOM 40 O SER A 5 2.716 -15.174 7.690 1.00 0.00 O ATOM 41 CB SER A 5 4.899 -16.788 7.438 1.00 0.00 C ATOM 42 OG SER A 5 5.642 -17.932 7.826 1.00 0.00 O ATOM 0 H SER A 5 4.410 -16.776 4.836 1.00 0.00 H new ATOM 0 HA SER A 5 3.202 -18.086 7.198 1.00 0.00 H new ATOM 0 HB2 SER A 5 5.502 -16.165 6.777 1.00 0.00 H new ATOM 0 HB3 SER A 5 4.665 -16.187 8.317 1.00 0.00 H new ATOM 0 HG SER A 5 6.466 -17.650 8.276 1.00 0.00 H new ATOM 48 N SER A 6 1.537 -16.130 6.029 1.00 0.00 N ATOM 49 CA SER A 6 0.484 -15.122 6.048 1.00 0.00 C ATOM 50 C SER A 6 -0.725 -15.583 5.239 1.00 0.00 C ATOM 51 O SER A 6 -0.584 -16.270 4.228 1.00 0.00 O ATOM 52 CB SER A 6 1.007 -13.796 5.492 1.00 0.00 C ATOM 53 OG SER A 6 0.013 -12.789 5.553 1.00 0.00 O ATOM 0 H SER A 6 1.404 -16.866 5.336 1.00 0.00 H new ATOM 0 HA SER A 6 0.174 -14.977 7.083 1.00 0.00 H new ATOM 0 HB2 SER A 6 1.883 -13.481 6.059 1.00 0.00 H new ATOM 0 HB3 SER A 6 1.328 -13.933 4.459 1.00 0.00 H new ATOM 0 HG SER A 6 0.373 -11.952 5.193 1.00 0.00 H new ATOM 59 N GLY A 7 -1.915 -15.200 5.693 1.00 0.00 N ATOM 60 CA GLY A 7 -3.131 -15.584 5.001 1.00 0.00 C ATOM 61 C GLY A 7 -4.380 -15.130 5.730 1.00 0.00 C ATOM 62 O GLY A 7 -5.343 -15.886 5.859 1.00 0.00 O ATOM 0 H GLY A 7 -2.058 -14.631 6.527 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -3.124 -15.158 3.998 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -3.154 -16.668 4.887 1.00 0.00 H new ATOM 66 N THR A 8 -4.366 -13.890 6.211 1.00 0.00 N ATOM 67 CA THR A 8 -5.504 -13.337 6.933 1.00 0.00 C ATOM 68 C THR A 8 -6.325 -12.412 6.042 1.00 0.00 C ATOM 69 O THR A 8 -6.791 -11.362 6.482 1.00 0.00 O ATOM 70 CB THR A 8 -5.052 -12.559 8.183 1.00 0.00 C ATOM 71 OG1 THR A 8 -6.194 -12.147 8.943 1.00 0.00 O ATOM 72 CG2 THR A 8 -4.229 -11.341 7.794 1.00 0.00 C ATOM 0 H THR A 8 -3.578 -13.250 6.113 1.00 0.00 H new ATOM 0 HA THR A 8 -6.121 -14.180 7.242 1.00 0.00 H new ATOM 0 HB THR A 8 -4.431 -13.218 8.790 1.00 0.00 H new ATOM 0 HG1 THR A 8 -6.773 -11.585 8.386 1.00 0.00 H new ATOM 0 HG21 THR A 8 -3.921 -10.808 8.693 1.00 0.00 H new ATOM 0 HG22 THR A 8 -3.346 -11.660 7.241 1.00 0.00 H new ATOM 0 HG23 THR A 8 -4.830 -10.681 7.168 1.00 0.00 H new ATOM 80 N GLY A 9 -6.497 -12.809 4.784 1.00 0.00 N ATOM 81 CA GLY A 9 -7.263 -12.003 3.851 1.00 0.00 C ATOM 82 C GLY A 9 -6.423 -10.928 3.189 1.00 0.00 C ATOM 83 O GLY A 9 -5.938 -10.014 3.855 1.00 0.00 O ATOM 0 H GLY A 9 -6.120 -13.673 4.395 1.00 0.00 H new ATOM 0 HA2 GLY A 9 -7.692 -12.649 3.084 1.00 0.00 H new ATOM 0 HA3 GLY A 9 -8.096 -11.537 4.377 1.00 0.00 H new ATOM 87 N GLU A 10 -6.250 -11.039 1.876 1.00 0.00 N ATOM 88 CA GLU A 10 -5.461 -10.069 1.125 1.00 0.00 C ATOM 89 C GLU A 10 -6.360 -9.016 0.484 1.00 0.00 C ATOM 90 O GLU A 10 -7.298 -9.342 -0.243 1.00 0.00 O ATOM 91 CB GLU A 10 -4.636 -10.775 0.048 1.00 0.00 C ATOM 92 CG GLU A 10 -3.652 -11.791 0.603 1.00 0.00 C ATOM 93 CD GLU A 10 -3.305 -12.875 -0.399 1.00 0.00 C ATOM 94 OE1 GLU A 10 -4.162 -13.194 -1.250 1.00 0.00 O ATOM 95 OE2 GLU A 10 -2.176 -13.404 -0.332 1.00 0.00 O ATOM 0 H GLU A 10 -6.645 -11.790 1.310 1.00 0.00 H new ATOM 0 HA GLU A 10 -4.786 -9.570 1.821 1.00 0.00 H new ATOM 0 HB2 GLU A 10 -5.312 -11.277 -0.644 1.00 0.00 H new ATOM 0 HB3 GLU A 10 -4.088 -10.028 -0.526 1.00 0.00 H new ATOM 0 HG2 GLU A 10 -2.740 -11.278 0.908 1.00 0.00 H new ATOM 0 HG3 GLU A 10 -4.075 -12.250 1.497 1.00 0.00 H new ATOM 102 N LYS A 11 -6.067 -7.749 0.760 1.00 0.00 N ATOM 103 CA LYS A 11 -6.846 -6.646 0.211 1.00 0.00 C ATOM 104 C LYS A 11 -6.162 -6.055 -1.018 1.00 0.00 C ATOM 105 O LYS A 11 -4.938 -6.078 -1.148 1.00 0.00 O ATOM 106 CB LYS A 11 -7.044 -5.558 1.269 1.00 0.00 C ATOM 107 CG LYS A 11 -8.023 -5.946 2.364 1.00 0.00 C ATOM 108 CD LYS A 11 -7.382 -6.872 3.384 1.00 0.00 C ATOM 109 CE LYS A 11 -8.406 -7.405 4.374 1.00 0.00 C ATOM 110 NZ LYS A 11 -8.808 -6.370 5.367 1.00 0.00 N ATOM 0 H LYS A 11 -5.295 -7.461 1.361 1.00 0.00 H new ATOM 0 HA LYS A 11 -7.819 -7.036 -0.088 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -6.080 -5.323 1.721 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -7.398 -4.649 0.782 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -8.385 -5.048 2.864 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -8.890 -6.436 1.921 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -6.903 -7.705 2.870 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -6.599 -6.337 3.921 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -9.287 -7.752 3.834 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -7.992 -8.268 4.896 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -9.507 -6.772 6.024 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 -7.972 -6.057 5.900 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -9.227 -5.557 4.871 1.00 0.00 H new ATOM 124 N PRO A 12 -6.969 -5.512 -1.941 1.00 0.00 N ATOM 125 CA PRO A 12 -6.463 -4.903 -3.175 1.00 0.00 C ATOM 126 C PRO A 12 -5.720 -3.597 -2.914 1.00 0.00 C ATOM 127 O PRO A 12 -5.131 -3.014 -3.825 1.00 0.00 O ATOM 128 CB PRO A 12 -7.733 -4.642 -3.989 1.00 0.00 C ATOM 129 CG PRO A 12 -8.816 -4.521 -2.972 1.00 0.00 C ATOM 130 CD PRO A 12 -8.437 -5.450 -1.852 1.00 0.00 C ATOM 0 HA PRO A 12 -5.741 -5.545 -3.680 1.00 0.00 H new ATOM 0 HB2 PRO A 12 -7.643 -3.732 -4.582 1.00 0.00 H new ATOM 0 HB3 PRO A 12 -7.932 -5.457 -4.685 1.00 0.00 H new ATOM 0 HG2 PRO A 12 -8.904 -3.495 -2.615 1.00 0.00 H new ATOM 0 HG3 PRO A 12 -9.782 -4.795 -3.396 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -8.765 -5.068 -0.885 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -8.889 -6.434 -1.976 1.00 0.00 H new ATOM 138 N TYR A 13 -5.750 -3.143 -1.666 1.00 0.00 N ATOM 139 CA TYR A 13 -5.081 -1.905 -1.287 1.00 0.00 C ATOM 140 C TYR A 13 -3.700 -2.189 -0.703 1.00 0.00 C ATOM 141 O TYR A 13 -3.375 -1.745 0.399 1.00 0.00 O ATOM 142 CB TYR A 13 -5.927 -1.134 -0.273 1.00 0.00 C ATOM 143 CG TYR A 13 -7.315 -0.800 -0.771 1.00 0.00 C ATOM 144 CD1 TYR A 13 -8.241 -1.802 -1.032 1.00 0.00 C ATOM 145 CD2 TYR A 13 -7.701 0.519 -0.981 1.00 0.00 C ATOM 146 CE1 TYR A 13 -9.510 -1.502 -1.488 1.00 0.00 C ATOM 147 CE2 TYR A 13 -8.968 0.828 -1.435 1.00 0.00 C ATOM 148 CZ TYR A 13 -9.868 -0.185 -1.688 1.00 0.00 C ATOM 149 OH TYR A 13 -11.132 0.118 -2.141 1.00 0.00 O ATOM 0 H TYR A 13 -6.231 -3.614 -0.900 1.00 0.00 H new ATOM 0 HA TYR A 13 -4.958 -1.298 -2.184 1.00 0.00 H new ATOM 0 HB2 TYR A 13 -6.010 -1.723 0.641 1.00 0.00 H new ATOM 0 HB3 TYR A 13 -5.412 -0.210 -0.011 1.00 0.00 H new ATOM 0 HD1 TYR A 13 -7.964 -2.834 -0.876 1.00 0.00 H new ATOM 0 HD2 TYR A 13 -6.998 1.315 -0.786 1.00 0.00 H new ATOM 0 HE1 TYR A 13 -10.217 -2.294 -1.687 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -9.252 1.858 -1.591 1.00 0.00 H new ATOM 0 HH TYR A 13 -11.224 1.090 -2.228 1.00 0.00 H new ATOM 159 N LYS A 14 -2.891 -2.932 -1.450 1.00 0.00 N ATOM 160 CA LYS A 14 -1.543 -3.275 -1.010 1.00 0.00 C ATOM 161 C LYS A 14 -0.515 -2.324 -1.614 1.00 0.00 C ATOM 162 O LYS A 14 -0.462 -2.141 -2.830 1.00 0.00 O ATOM 163 CB LYS A 14 -1.210 -4.717 -1.399 1.00 0.00 C ATOM 164 CG LYS A 14 0.279 -5.017 -1.404 1.00 0.00 C ATOM 165 CD LYS A 14 0.550 -6.494 -1.636 1.00 0.00 C ATOM 166 CE LYS A 14 0.606 -7.262 -0.324 1.00 0.00 C ATOM 167 NZ LYS A 14 0.782 -8.725 -0.546 1.00 0.00 N ATOM 0 H LYS A 14 -3.145 -3.309 -2.363 1.00 0.00 H new ATOM 0 HA LYS A 14 -1.506 -3.180 0.075 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -1.707 -5.396 -0.705 1.00 0.00 H new ATOM 0 HB3 LYS A 14 -1.616 -4.920 -2.390 1.00 0.00 H new ATOM 0 HG2 LYS A 14 0.767 -4.430 -2.182 1.00 0.00 H new ATOM 0 HG3 LYS A 14 0.716 -4.711 -0.453 1.00 0.00 H new ATOM 0 HD2 LYS A 14 -0.230 -6.913 -2.271 1.00 0.00 H new ATOM 0 HD3 LYS A 14 1.493 -6.613 -2.169 1.00 0.00 H new ATOM 0 HE2 LYS A 14 1.429 -6.885 0.283 1.00 0.00 H new ATOM 0 HE3 LYS A 14 -0.311 -7.088 0.239 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 0.816 -9.214 0.371 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 -0.016 -9.090 -1.104 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 1.670 -8.894 -1.061 1.00 0.00 H new ATOM 181 N CYS A 15 0.301 -1.720 -0.756 1.00 0.00 N ATOM 182 CA CYS A 15 1.329 -0.789 -1.204 1.00 0.00 C ATOM 183 C CYS A 15 2.317 -1.478 -2.141 1.00 0.00 C ATOM 184 O CYS A 15 2.797 -2.574 -1.855 1.00 0.00 O ATOM 185 CB CYS A 15 2.073 -0.201 -0.003 1.00 0.00 C ATOM 186 SG CYS A 15 3.362 1.008 -0.446 1.00 0.00 S ATOM 0 H CYS A 15 0.270 -1.859 0.254 1.00 0.00 H new ATOM 0 HA CYS A 15 0.840 0.017 -1.750 1.00 0.00 H new ATOM 0 HB2 CYS A 15 1.352 0.279 0.658 1.00 0.00 H new ATOM 0 HB3 CYS A 15 2.531 -1.014 0.561 1.00 0.00 H new ATOM 191 N ASN A 16 2.616 -0.826 -3.260 1.00 0.00 N ATOM 192 CA ASN A 16 3.546 -1.376 -4.239 1.00 0.00 C ATOM 193 C ASN A 16 4.958 -0.847 -4.005 1.00 0.00 C ATOM 194 O ASN A 16 5.783 -0.828 -4.918 1.00 0.00 O ATOM 195 CB ASN A 16 3.089 -1.031 -5.658 1.00 0.00 C ATOM 196 CG ASN A 16 1.950 -1.914 -6.129 1.00 0.00 C ATOM 197 OD1 ASN A 16 2.170 -3.028 -6.605 1.00 0.00 O ATOM 198 ND2 ASN A 16 0.725 -1.419 -5.999 1.00 0.00 N ATOM 0 H ASN A 16 2.228 0.083 -3.511 1.00 0.00 H new ATOM 0 HA ASN A 16 3.559 -2.460 -4.122 1.00 0.00 H new ATOM 0 HB2 ASN A 16 2.774 0.012 -5.692 1.00 0.00 H new ATOM 0 HB3 ASN A 16 3.931 -1.133 -6.343 1.00 0.00 H new ATOM 0 HD21 ASN A 16 -0.081 -1.967 -6.299 1.00 0.00 H new ATOM 0 HD22 ASN A 16 0.590 -0.491 -5.599 1.00 0.00 H new ATOM 205 N GLU A 17 5.227 -0.418 -2.776 1.00 0.00 N ATOM 206 CA GLU A 17 6.539 0.111 -2.422 1.00 0.00 C ATOM 207 C GLU A 17 7.209 -0.758 -1.362 1.00 0.00 C ATOM 208 O GLU A 17 8.401 -1.055 -1.448 1.00 0.00 O ATOM 209 CB GLU A 17 6.413 1.549 -1.914 1.00 0.00 C ATOM 210 CG GLU A 17 5.735 2.486 -2.899 1.00 0.00 C ATOM 211 CD GLU A 17 6.718 3.148 -3.845 1.00 0.00 C ATOM 212 OE1 GLU A 17 7.892 3.320 -3.456 1.00 0.00 O ATOM 213 OE2 GLU A 17 6.313 3.494 -4.975 1.00 0.00 O ATOM 0 H GLU A 17 4.554 -0.426 -2.009 1.00 0.00 H new ATOM 0 HA GLU A 17 7.160 0.103 -3.318 1.00 0.00 H new ATOM 0 HB2 GLU A 17 5.850 1.547 -0.981 1.00 0.00 H new ATOM 0 HB3 GLU A 17 7.407 1.933 -1.686 1.00 0.00 H new ATOM 0 HG2 GLU A 17 4.999 1.928 -3.478 1.00 0.00 H new ATOM 0 HG3 GLU A 17 5.192 3.255 -2.349 1.00 0.00 H new ATOM 220 N CYS A 18 6.434 -1.162 -0.361 1.00 0.00 N ATOM 221 CA CYS A 18 6.951 -1.996 0.718 1.00 0.00 C ATOM 222 C CYS A 18 6.258 -3.356 0.734 1.00 0.00 C ATOM 223 O CYS A 18 6.895 -4.387 0.946 1.00 0.00 O ATOM 224 CB CYS A 18 6.760 -1.299 2.066 1.00 0.00 C ATOM 225 SG CYS A 18 5.038 -0.816 2.417 1.00 0.00 S ATOM 0 H CYS A 18 5.446 -0.925 -0.274 1.00 0.00 H new ATOM 0 HA CYS A 18 8.016 -2.152 0.545 1.00 0.00 H new ATOM 0 HB2 CYS A 18 7.109 -1.962 2.858 1.00 0.00 H new ATOM 0 HB3 CYS A 18 7.389 -0.409 2.095 1.00 0.00 H new ATOM 230 N GLY A 19 4.947 -3.349 0.507 1.00 0.00 N ATOM 231 CA GLY A 19 4.189 -4.586 0.499 1.00 0.00 C ATOM 232 C GLY A 19 3.161 -4.643 1.611 1.00 0.00 C ATOM 233 O GLY A 19 2.695 -5.721 1.982 1.00 0.00 O ATOM 0 H GLY A 19 4.397 -2.508 0.329 1.00 0.00 H new ATOM 0 HA2 GLY A 19 3.686 -4.694 -0.462 1.00 0.00 H new ATOM 0 HA3 GLY A 19 4.873 -5.429 0.598 1.00 0.00 H new ATOM 237 N LYS A 20 2.806 -3.480 2.146 1.00 0.00 N ATOM 238 CA LYS A 20 1.826 -3.400 3.223 1.00 0.00 C ATOM 239 C LYS A 20 0.407 -3.536 2.679 1.00 0.00 C ATOM 240 O LYS A 20 0.172 -3.368 1.483 1.00 0.00 O ATOM 241 CB LYS A 20 1.970 -2.075 3.975 1.00 0.00 C ATOM 242 CG LYS A 20 1.566 -2.157 5.436 1.00 0.00 C ATOM 243 CD LYS A 20 2.131 -0.996 6.238 1.00 0.00 C ATOM 244 CE LYS A 20 1.453 -0.873 7.594 1.00 0.00 C ATOM 245 NZ LYS A 20 2.131 -1.699 8.630 1.00 0.00 N ATOM 0 H LYS A 20 3.183 -2.579 1.851 1.00 0.00 H new ATOM 0 HA LYS A 20 2.013 -4.224 3.912 1.00 0.00 H new ATOM 0 HB2 LYS A 20 3.006 -1.742 3.912 1.00 0.00 H new ATOM 0 HB3 LYS A 20 1.361 -1.318 3.480 1.00 0.00 H new ATOM 0 HG2 LYS A 20 0.479 -2.159 5.514 1.00 0.00 H new ATOM 0 HG3 LYS A 20 1.918 -3.098 5.859 1.00 0.00 H new ATOM 0 HD2 LYS A 20 3.203 -1.136 6.377 1.00 0.00 H new ATOM 0 HD3 LYS A 20 2.001 -0.069 5.679 1.00 0.00 H new ATOM 0 HE2 LYS A 20 1.452 0.171 7.906 1.00 0.00 H new ATOM 0 HE3 LYS A 20 0.411 -1.181 7.508 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 1.639 -1.588 9.539 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 2.110 -2.699 8.345 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 3.118 -1.388 8.730 1.00 0.00 H new ATOM 259 N VAL A 21 -0.535 -3.838 3.566 1.00 0.00 N ATOM 260 CA VAL A 21 -1.932 -3.994 3.175 1.00 0.00 C ATOM 261 C VAL A 21 -2.845 -3.144 4.051 1.00 0.00 C ATOM 262 O VAL A 21 -2.563 -2.920 5.228 1.00 0.00 O ATOM 263 CB VAL A 21 -2.378 -5.465 3.262 1.00 0.00 C ATOM 264 CG1 VAL A 21 -3.849 -5.599 2.900 1.00 0.00 C ATOM 265 CG2 VAL A 21 -1.517 -6.337 2.361 1.00 0.00 C ATOM 0 H VAL A 21 -0.357 -3.980 4.560 1.00 0.00 H new ATOM 0 HA VAL A 21 -2.011 -3.659 2.141 1.00 0.00 H new ATOM 0 HB VAL A 21 -2.249 -5.806 4.289 1.00 0.00 H new ATOM 0 HG11 VAL A 21 -4.146 -6.646 2.967 1.00 0.00 H new ATOM 0 HG12 VAL A 21 -4.449 -5.006 3.590 1.00 0.00 H new ATOM 0 HG13 VAL A 21 -4.007 -5.241 1.883 1.00 0.00 H new ATOM 0 HG21 VAL A 21 -1.846 -7.373 2.435 1.00 0.00 H new ATOM 0 HG22 VAL A 21 -1.612 -5.999 1.329 1.00 0.00 H new ATOM 0 HG23 VAL A 21 -0.475 -6.264 2.672 1.00 0.00 H new ATOM 275 N PHE A 22 -3.943 -2.673 3.469 1.00 0.00 N ATOM 276 CA PHE A 22 -4.900 -1.847 4.196 1.00 0.00 C ATOM 277 C PHE A 22 -6.332 -2.214 3.820 1.00 0.00 C ATOM 278 O PHE A 22 -6.563 -3.097 2.993 1.00 0.00 O ATOM 279 CB PHE A 22 -4.649 -0.365 3.908 1.00 0.00 C ATOM 280 CG PHE A 22 -3.223 0.054 4.125 1.00 0.00 C ATOM 281 CD1 PHE A 22 -2.285 -0.084 3.115 1.00 0.00 C ATOM 282 CD2 PHE A 22 -2.821 0.588 5.339 1.00 0.00 C ATOM 283 CE1 PHE A 22 -0.972 0.301 3.312 1.00 0.00 C ATOM 284 CE2 PHE A 22 -1.510 0.975 5.542 1.00 0.00 C ATOM 285 CZ PHE A 22 -0.585 0.832 4.527 1.00 0.00 C ATOM 0 H PHE A 22 -4.192 -2.849 2.496 1.00 0.00 H new ATOM 0 HA PHE A 22 -4.765 -2.031 5.262 1.00 0.00 H new ATOM 0 HB2 PHE A 22 -4.929 -0.151 2.877 1.00 0.00 H new ATOM 0 HB3 PHE A 22 -5.297 0.236 4.546 1.00 0.00 H new ATOM 0 HD1 PHE A 22 -2.583 -0.497 2.163 1.00 0.00 H new ATOM 0 HD2 PHE A 22 -3.541 0.703 6.136 1.00 0.00 H new ATOM 0 HE1 PHE A 22 -0.250 0.187 2.517 1.00 0.00 H new ATOM 0 HE2 PHE A 22 -1.209 1.389 6.493 1.00 0.00 H new ATOM 0 HZ PHE A 22 0.440 1.135 4.683 1.00 0.00 H new ATOM 295 N THR A 23 -7.293 -1.530 4.434 1.00 0.00 N ATOM 296 CA THR A 23 -8.703 -1.785 4.166 1.00 0.00 C ATOM 297 C THR A 23 -9.355 -0.593 3.475 1.00 0.00 C ATOM 298 O THR A 23 -10.167 -0.760 2.566 1.00 0.00 O ATOM 299 CB THR A 23 -9.473 -2.097 5.463 1.00 0.00 C ATOM 300 OG1 THR A 23 -8.803 -3.129 6.194 1.00 0.00 O ATOM 301 CG2 THR A 23 -10.899 -2.531 5.154 1.00 0.00 C ATOM 0 H THR A 23 -7.120 -0.795 5.120 1.00 0.00 H new ATOM 0 HA THR A 23 -8.749 -2.652 3.508 1.00 0.00 H new ATOM 0 HB THR A 23 -9.508 -1.190 6.066 1.00 0.00 H new ATOM 0 HG1 THR A 23 -9.298 -3.320 7.018 1.00 0.00 H new ATOM 0 HG21 THR A 23 -11.424 -2.746 6.085 1.00 0.00 H new ATOM 0 HG22 THR A 23 -11.416 -1.732 4.623 1.00 0.00 H new ATOM 0 HG23 THR A 23 -10.880 -3.426 4.533 1.00 0.00 H new ATOM 309 N GLN A 24 -8.994 0.609 3.913 1.00 0.00 N ATOM 310 CA GLN A 24 -9.545 1.829 3.335 1.00 0.00 C ATOM 311 C GLN A 24 -8.493 2.565 2.511 1.00 0.00 C ATOM 312 O GLN A 24 -7.326 2.632 2.895 1.00 0.00 O ATOM 313 CB GLN A 24 -10.079 2.745 4.438 1.00 0.00 C ATOM 314 CG GLN A 24 -10.958 3.872 3.921 1.00 0.00 C ATOM 315 CD GLN A 24 -12.351 3.401 3.550 1.00 0.00 C ATOM 316 OE1 GLN A 24 -12.577 2.212 3.323 1.00 0.00 O ATOM 317 NE2 GLN A 24 -13.294 4.334 3.486 1.00 0.00 N ATOM 0 H GLN A 24 -8.323 0.764 4.665 1.00 0.00 H new ATOM 0 HA GLN A 24 -10.366 1.550 2.675 1.00 0.00 H new ATOM 0 HB2 GLN A 24 -10.649 2.148 5.150 1.00 0.00 H new ATOM 0 HB3 GLN A 24 -9.237 3.173 4.983 1.00 0.00 H new ATOM 0 HG2 GLN A 24 -11.032 4.649 4.682 1.00 0.00 H new ATOM 0 HG3 GLN A 24 -10.487 4.324 3.048 1.00 0.00 H new ATOM 0 HE21 GLN A 24 -13.062 5.308 3.682 1.00 0.00 H new ATOM 0 HE22 GLN A 24 -14.250 4.077 3.241 1.00 0.00 H new ATOM 326 N ASN A 25 -8.915 3.115 1.377 1.00 0.00 N ATOM 327 CA ASN A 25 -8.009 3.846 0.499 1.00 0.00 C ATOM 328 C ASN A 25 -7.169 4.843 1.291 1.00 0.00 C ATOM 329 O ASN A 25 -5.945 4.879 1.164 1.00 0.00 O ATOM 330 CB ASN A 25 -8.799 4.577 -0.588 1.00 0.00 C ATOM 331 CG ASN A 25 -7.973 5.641 -1.286 1.00 0.00 C ATOM 332 OD1 ASN A 25 -6.788 5.445 -1.556 1.00 0.00 O ATOM 333 ND2 ASN A 25 -8.597 6.775 -1.581 1.00 0.00 N ATOM 0 H ASN A 25 -9.878 3.068 1.045 1.00 0.00 H new ATOM 0 HA ASN A 25 -7.338 3.126 0.030 1.00 0.00 H new ATOM 0 HB2 ASN A 25 -9.153 3.855 -1.324 1.00 0.00 H new ATOM 0 HB3 ASN A 25 -9.681 5.039 -0.144 1.00 0.00 H new ATOM 0 HD21 ASN A 25 -8.093 7.527 -2.050 1.00 0.00 H new ATOM 0 HD22 ASN A 25 -9.581 6.894 -1.338 1.00 0.00 H new ATOM 340 N SER A 26 -7.835 5.651 2.110 1.00 0.00 N ATOM 341 CA SER A 26 -7.151 6.651 2.921 1.00 0.00 C ATOM 342 C SER A 26 -5.971 6.033 3.665 1.00 0.00 C ATOM 343 O SER A 26 -4.846 6.526 3.587 1.00 0.00 O ATOM 344 CB SER A 26 -8.124 7.281 3.919 1.00 0.00 C ATOM 345 OG SER A 26 -9.076 8.097 3.258 1.00 0.00 O ATOM 0 H SER A 26 -8.848 5.632 2.229 1.00 0.00 H new ATOM 0 HA SER A 26 -6.772 7.426 2.255 1.00 0.00 H new ATOM 0 HB2 SER A 26 -8.637 6.497 4.476 1.00 0.00 H new ATOM 0 HB3 SER A 26 -7.570 7.877 4.644 1.00 0.00 H new ATOM 0 HG SER A 26 -9.687 8.487 3.918 1.00 0.00 H new ATOM 351 N HIS A 27 -6.237 4.948 4.386 1.00 0.00 N ATOM 352 CA HIS A 27 -5.198 4.261 5.145 1.00 0.00 C ATOM 353 C HIS A 27 -3.995 3.950 4.259 1.00 0.00 C ATOM 354 O HIS A 27 -2.848 4.027 4.702 1.00 0.00 O ATOM 355 CB HIS A 27 -5.748 2.969 5.749 1.00 0.00 C ATOM 356 CG HIS A 27 -7.023 3.160 6.512 1.00 0.00 C ATOM 357 ND1 HIS A 27 -7.870 2.120 6.835 1.00 0.00 N ATOM 358 CD2 HIS A 27 -7.593 4.279 7.017 1.00 0.00 C ATOM 359 CE1 HIS A 27 -8.906 2.592 7.505 1.00 0.00 C ATOM 360 NE2 HIS A 27 -8.762 3.899 7.629 1.00 0.00 N ATOM 0 H HIS A 27 -7.163 4.526 4.460 1.00 0.00 H new ATOM 0 HA HIS A 27 -4.874 4.920 5.950 1.00 0.00 H new ATOM 0 HB2 HIS A 27 -5.917 2.247 4.950 1.00 0.00 H new ATOM 0 HB3 HIS A 27 -4.998 2.540 6.413 1.00 0.00 H new ATOM 0 HD2 HIS A 27 -7.201 5.283 6.951 1.00 0.00 H new ATOM 0 HE1 HIS A 27 -9.731 2.008 7.887 1.00 0.00 H new ATOM 0 HE2 HIS A 27 -9.414 4.525 8.103 1.00 0.00 H new ATOM 368 N LEU A 28 -4.264 3.598 3.007 1.00 0.00 N ATOM 369 CA LEU A 28 -3.203 3.275 2.058 1.00 0.00 C ATOM 370 C LEU A 28 -2.552 4.543 1.516 1.00 0.00 C ATOM 371 O LEU A 28 -1.396 4.836 1.816 1.00 0.00 O ATOM 372 CB LEU A 28 -3.761 2.440 0.904 1.00 0.00 C ATOM 373 CG LEU A 28 -2.909 2.394 -0.364 1.00 0.00 C ATOM 374 CD1 LEU A 28 -1.488 1.962 -0.037 1.00 0.00 C ATOM 375 CD2 LEU A 28 -3.530 1.458 -1.391 1.00 0.00 C ATOM 0 H LEU A 28 -5.207 3.529 2.625 1.00 0.00 H new ATOM 0 HA LEU A 28 -2.444 2.696 2.583 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -3.906 1.419 1.258 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -4.745 2.830 0.643 1.00 0.00 H new ATOM 0 HG LEU A 28 -2.873 3.396 -0.791 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -0.896 1.935 -0.952 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -1.044 2.671 0.662 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -1.504 0.970 0.414 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -2.910 1.438 -2.287 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -3.597 0.453 -0.974 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -4.528 1.811 -1.649 1.00 0.00 H new ATOM 387 N ALA A 29 -3.305 5.293 0.717 1.00 0.00 N ATOM 388 CA ALA A 29 -2.802 6.532 0.136 1.00 0.00 C ATOM 389 C ALA A 29 -1.990 7.325 1.154 1.00 0.00 C ATOM 390 O ALA A 29 -0.882 7.775 0.862 1.00 0.00 O ATOM 391 CB ALA A 29 -3.955 7.372 -0.392 1.00 0.00 C ATOM 0 H ALA A 29 -4.265 5.064 0.458 1.00 0.00 H new ATOM 0 HA ALA A 29 -2.144 6.275 -0.694 1.00 0.00 H new ATOM 0 HB1 ALA A 29 -3.566 8.294 -0.823 1.00 0.00 H new ATOM 0 HB2 ALA A 29 -4.492 6.812 -1.157 1.00 0.00 H new ATOM 0 HB3 ALA A 29 -4.634 7.612 0.426 1.00 0.00 H new ATOM 397 N ARG A 30 -2.547 7.493 2.348 1.00 0.00 N ATOM 398 CA ARG A 30 -1.874 8.234 3.408 1.00 0.00 C ATOM 399 C ARG A 30 -0.545 7.578 3.771 1.00 0.00 C ATOM 400 O ARG A 30 0.441 8.261 4.050 1.00 0.00 O ATOM 401 CB ARG A 30 -2.768 8.318 4.647 1.00 0.00 C ATOM 402 CG ARG A 30 -2.711 7.079 5.525 1.00 0.00 C ATOM 403 CD ARG A 30 -3.613 7.217 6.742 1.00 0.00 C ATOM 404 NE ARG A 30 -3.220 8.339 7.590 1.00 0.00 N ATOM 405 CZ ARG A 30 -2.245 8.276 8.489 1.00 0.00 C ATOM 406 NH1 ARG A 30 -1.566 7.149 8.656 1.00 0.00 N ATOM 407 NH2 ARG A 30 -1.947 9.340 9.222 1.00 0.00 N ATOM 0 H ARG A 30 -3.463 7.126 2.606 1.00 0.00 H new ATOM 0 HA ARG A 30 -1.675 9.241 3.042 1.00 0.00 H new ATOM 0 HB2 ARG A 30 -2.474 9.185 5.238 1.00 0.00 H new ATOM 0 HB3 ARG A 30 -3.798 8.482 4.331 1.00 0.00 H new ATOM 0 HG2 ARG A 30 -3.012 6.206 4.945 1.00 0.00 H new ATOM 0 HG3 ARG A 30 -1.684 6.908 5.849 1.00 0.00 H new ATOM 0 HD2 ARG A 30 -4.644 7.353 6.415 1.00 0.00 H new ATOM 0 HD3 ARG A 30 -3.582 6.295 7.323 1.00 0.00 H new ATOM 0 HE ARG A 30 -3.723 9.220 7.486 1.00 0.00 H new ATOM 0 HH11 ARG A 30 -1.793 6.329 8.093 1.00 0.00 H new ATOM 0 HH12 ARG A 30 -0.817 7.102 9.347 1.00 0.00 H new ATOM 0 HH21 ARG A 30 -2.467 10.208 9.096 1.00 0.00 H new ATOM 0 HH22 ARG A 30 -1.198 9.290 9.912 1.00 0.00 H new ATOM 421 N HIS A 31 -0.526 6.248 3.766 1.00 0.00 N ATOM 422 CA HIS A 31 0.682 5.500 4.094 1.00 0.00 C ATOM 423 C HIS A 31 1.768 5.735 3.049 1.00 0.00 C ATOM 424 O HIS A 31 2.918 6.014 3.387 1.00 0.00 O ATOM 425 CB HIS A 31 0.370 4.006 4.195 1.00 0.00 C ATOM 426 CG HIS A 31 1.544 3.127 3.891 1.00 0.00 C ATOM 427 ND1 HIS A 31 2.541 2.860 4.806 1.00 0.00 N ATOM 428 CD2 HIS A 31 1.877 2.452 2.767 1.00 0.00 C ATOM 429 CE1 HIS A 31 3.437 2.060 4.257 1.00 0.00 C ATOM 430 NE2 HIS A 31 3.057 1.797 3.019 1.00 0.00 N ATOM 0 H HIS A 31 -1.333 5.667 3.539 1.00 0.00 H new ATOM 0 HA HIS A 31 1.048 5.854 5.058 1.00 0.00 H new ATOM 0 HB2 HIS A 31 0.012 3.785 5.201 1.00 0.00 H new ATOM 0 HB3 HIS A 31 -0.441 3.765 3.508 1.00 0.00 H new ATOM 0 HD1 HIS A 31 2.580 3.224 5.758 1.00 0.00 H new ATOM 0 HD2 HIS A 31 1.318 2.432 1.843 1.00 0.00 H new ATOM 0 HE1 HIS A 31 4.328 1.685 4.738 1.00 0.00 H new ATOM 438 N ARG A 32 1.395 5.620 1.779 1.00 0.00 N ATOM 439 CA ARG A 32 2.337 5.819 0.684 1.00 0.00 C ATOM 440 C ARG A 32 3.146 7.096 0.888 1.00 0.00 C ATOM 441 O ARG A 32 4.230 7.253 0.329 1.00 0.00 O ATOM 442 CB ARG A 32 1.595 5.880 -0.652 1.00 0.00 C ATOM 443 CG ARG A 32 1.083 4.530 -1.127 1.00 0.00 C ATOM 444 CD ARG A 32 -0.148 4.679 -2.007 1.00 0.00 C ATOM 445 NE ARG A 32 -0.274 3.582 -2.962 1.00 0.00 N ATOM 446 CZ ARG A 32 0.403 3.519 -4.103 1.00 0.00 C ATOM 447 NH1 ARG A 32 1.250 4.486 -4.429 1.00 0.00 N ATOM 448 NH2 ARG A 32 0.234 2.488 -4.921 1.00 0.00 N ATOM 0 H ARG A 32 0.447 5.390 1.483 1.00 0.00 H new ATOM 0 HA ARG A 32 3.024 4.973 0.671 1.00 0.00 H new ATOM 0 HB2 ARG A 32 0.753 6.566 -0.559 1.00 0.00 H new ATOM 0 HB3 ARG A 32 2.261 6.293 -1.409 1.00 0.00 H new ATOM 0 HG2 ARG A 32 1.868 4.017 -1.682 1.00 0.00 H new ATOM 0 HG3 ARG A 32 0.842 3.907 -0.265 1.00 0.00 H new ATOM 0 HD2 ARG A 32 -1.039 4.718 -1.380 1.00 0.00 H new ATOM 0 HD3 ARG A 32 -0.096 5.625 -2.546 1.00 0.00 H new ATOM 0 HE ARG A 32 -0.917 2.822 -2.741 1.00 0.00 H new ATOM 0 HH11 ARG A 32 1.383 5.280 -3.803 1.00 0.00 H new ATOM 0 HH12 ARG A 32 1.769 4.435 -5.306 1.00 0.00 H new ATOM 0 HH21 ARG A 32 -0.417 1.742 -4.674 1.00 0.00 H new ATOM 0 HH22 ARG A 32 0.755 2.441 -5.797 1.00 0.00 H new ATOM 462 N GLY A 33 2.609 8.008 1.694 1.00 0.00 N ATOM 463 CA GLY A 33 3.294 9.260 1.957 1.00 0.00 C ATOM 464 C GLY A 33 4.697 9.053 2.490 1.00 0.00 C ATOM 465 O GLY A 33 5.584 9.876 2.259 1.00 0.00 O ATOM 0 H GLY A 33 1.713 7.902 2.169 1.00 0.00 H new ATOM 0 HA2 GLY A 33 3.340 9.845 1.038 1.00 0.00 H new ATOM 0 HA3 GLY A 33 2.718 9.842 2.676 1.00 0.00 H new ATOM 469 N ILE A 34 4.900 7.953 3.207 1.00 0.00 N ATOM 470 CA ILE A 34 6.206 7.641 3.775 1.00 0.00 C ATOM 471 C ILE A 34 7.242 7.415 2.679 1.00 0.00 C ATOM 472 O ILE A 34 8.421 7.723 2.852 1.00 0.00 O ATOM 473 CB ILE A 34 6.145 6.392 4.674 1.00 0.00 C ATOM 474 CG1 ILE A 34 5.898 5.140 3.829 1.00 0.00 C ATOM 475 CG2 ILE A 34 5.058 6.549 5.727 1.00 0.00 C ATOM 476 CD1 ILE A 34 5.752 3.877 4.649 1.00 0.00 C ATOM 0 H ILE A 34 4.177 7.263 3.409 1.00 0.00 H new ATOM 0 HA ILE A 34 6.501 8.499 4.379 1.00 0.00 H new ATOM 0 HB ILE A 34 7.103 6.282 5.182 1.00 0.00 H new ATOM 0 HG12 ILE A 34 4.995 5.284 3.235 1.00 0.00 H new ATOM 0 HG13 ILE A 34 6.724 5.015 3.129 1.00 0.00 H new ATOM 0 HG21 ILE A 34 5.028 5.658 6.354 1.00 0.00 H new ATOM 0 HG22 ILE A 34 5.273 7.421 6.345 1.00 0.00 H new ATOM 0 HG23 ILE A 34 4.093 6.681 5.237 1.00 0.00 H new ATOM 0 HD11 ILE A 34 5.579 3.030 3.985 1.00 0.00 H new ATOM 0 HD12 ILE A 34 6.663 3.708 5.223 1.00 0.00 H new ATOM 0 HD13 ILE A 34 4.908 3.981 5.331 1.00 0.00 H new ATOM 488 N HIS A 35 6.793 6.875 1.550 1.00 0.00 N ATOM 489 CA HIS A 35 7.681 6.610 0.424 1.00 0.00 C ATOM 490 C HIS A 35 7.832 7.849 -0.453 1.00 0.00 C ATOM 491 O HIS A 35 8.908 8.118 -0.988 1.00 0.00 O ATOM 492 CB HIS A 35 7.149 5.444 -0.409 1.00 0.00 C ATOM 493 CG HIS A 35 6.859 4.215 0.397 1.00 0.00 C ATOM 494 ND1 HIS A 35 7.835 3.501 1.058 1.00 0.00 N ATOM 495 CD2 HIS A 35 5.692 3.576 0.648 1.00 0.00 C ATOM 496 CE1 HIS A 35 7.282 2.474 1.680 1.00 0.00 C ATOM 497 NE2 HIS A 35 5.982 2.498 1.447 1.00 0.00 N ATOM 0 H HIS A 35 5.820 6.613 1.391 1.00 0.00 H new ATOM 0 HA HIS A 35 8.661 6.346 0.821 1.00 0.00 H new ATOM 0 HB2 HIS A 35 6.238 5.758 -0.918 1.00 0.00 H new ATOM 0 HB3 HIS A 35 7.877 5.198 -1.182 1.00 0.00 H new ATOM 0 HD1 HIS A 35 8.829 3.729 1.066 1.00 0.00 H new ATOM 0 HD2 HIS A 35 4.715 3.861 0.287 1.00 0.00 H new ATOM 0 HE1 HIS A 35 7.804 1.741 2.277 1.00 0.00 H new ATOM 505 N THR A 36 6.746 8.603 -0.597 1.00 0.00 N ATOM 506 CA THR A 36 6.757 9.812 -1.410 1.00 0.00 C ATOM 507 C THR A 36 7.263 11.008 -0.610 1.00 0.00 C ATOM 508 O THR A 36 6.476 11.810 -0.109 1.00 0.00 O ATOM 509 CB THR A 36 5.354 10.133 -1.958 1.00 0.00 C ATOM 510 OG1 THR A 36 4.447 10.370 -0.876 1.00 0.00 O ATOM 511 CG2 THR A 36 4.836 8.991 -2.820 1.00 0.00 C ATOM 0 H THR A 36 5.847 8.397 -0.160 1.00 0.00 H new ATOM 0 HA THR A 36 7.432 9.625 -2.245 1.00 0.00 H new ATOM 0 HB THR A 36 5.425 11.029 -2.574 1.00 0.00 H new ATOM 0 HG1 THR A 36 4.811 11.067 -0.291 1.00 0.00 H new ATOM 0 HG21 THR A 36 3.844 9.240 -3.196 1.00 0.00 H new ATOM 0 HG22 THR A 36 5.513 8.833 -3.659 1.00 0.00 H new ATOM 0 HG23 THR A 36 4.780 8.081 -2.223 1.00 0.00 H new ATOM 519 N GLY A 37 8.583 11.121 -0.495 1.00 0.00 N ATOM 520 CA GLY A 37 9.171 12.222 0.245 1.00 0.00 C ATOM 521 C GLY A 37 10.523 12.633 -0.304 1.00 0.00 C ATOM 522 O GLY A 37 10.604 13.358 -1.294 1.00 0.00 O ATOM 0 H GLY A 37 9.255 10.470 -0.901 1.00 0.00 H new ATOM 0 HA2 GLY A 37 8.495 13.077 0.216 1.00 0.00 H new ATOM 0 HA3 GLY A 37 9.279 11.936 1.291 1.00 0.00 H new ATOM 526 N GLU A 38 11.588 12.168 0.343 1.00 0.00 N ATOM 527 CA GLU A 38 12.943 12.494 -0.085 1.00 0.00 C ATOM 528 C GLU A 38 13.397 11.566 -1.208 1.00 0.00 C ATOM 529 O GLU A 38 14.074 10.566 -0.968 1.00 0.00 O ATOM 530 CB GLU A 38 13.912 12.397 1.095 1.00 0.00 C ATOM 531 CG GLU A 38 15.169 13.233 0.921 1.00 0.00 C ATOM 532 CD GLU A 38 14.870 14.644 0.452 1.00 0.00 C ATOM 533 OE1 GLU A 38 13.920 15.257 0.984 1.00 0.00 O ATOM 534 OE2 GLU A 38 15.585 15.136 -0.446 1.00 0.00 O ATOM 0 H GLU A 38 11.538 11.565 1.164 1.00 0.00 H new ATOM 0 HA GLU A 38 12.941 13.517 -0.461 1.00 0.00 H new ATOM 0 HB2 GLU A 38 13.398 12.713 2.003 1.00 0.00 H new ATOM 0 HB3 GLU A 38 14.196 11.354 1.236 1.00 0.00 H new ATOM 0 HG2 GLU A 38 15.707 13.275 1.868 1.00 0.00 H new ATOM 0 HG3 GLU A 38 15.828 12.747 0.202 1.00 0.00 H new ATOM 541 N LYS A 39 13.018 11.903 -2.436 1.00 0.00 N ATOM 542 CA LYS A 39 13.385 11.102 -3.598 1.00 0.00 C ATOM 543 C LYS A 39 14.458 11.803 -4.425 1.00 0.00 C ATOM 544 O LYS A 39 14.406 13.011 -4.658 1.00 0.00 O ATOM 545 CB LYS A 39 12.153 10.831 -4.466 1.00 0.00 C ATOM 546 CG LYS A 39 12.472 10.676 -5.943 1.00 0.00 C ATOM 547 CD LYS A 39 11.301 10.080 -6.706 1.00 0.00 C ATOM 548 CE LYS A 39 11.212 8.576 -6.505 1.00 0.00 C ATOM 549 NZ LYS A 39 10.014 7.997 -7.173 1.00 0.00 N ATOM 0 H LYS A 39 12.456 12.726 -2.653 1.00 0.00 H new ATOM 0 HA LYS A 39 13.787 10.154 -3.242 1.00 0.00 H new ATOM 0 HB2 LYS A 39 11.662 9.925 -4.112 1.00 0.00 H new ATOM 0 HB3 LYS A 39 11.443 11.648 -4.340 1.00 0.00 H new ATOM 0 HG2 LYS A 39 12.726 11.648 -6.365 1.00 0.00 H new ATOM 0 HG3 LYS A 39 13.348 10.038 -6.062 1.00 0.00 H new ATOM 0 HD2 LYS A 39 10.374 10.548 -6.375 1.00 0.00 H new ATOM 0 HD3 LYS A 39 11.408 10.300 -7.768 1.00 0.00 H new ATOM 0 HE2 LYS A 39 12.112 8.103 -6.899 1.00 0.00 H new ATOM 0 HE3 LYS A 39 11.176 8.354 -5.439 1.00 0.00 H new ATOM 0 HZ1 LYS A 39 9.990 6.970 -7.012 1.00 0.00 H new ATOM 0 HZ2 LYS A 39 9.154 8.430 -6.779 1.00 0.00 H new ATOM 0 HZ3 LYS A 39 10.060 8.187 -8.194 1.00 0.00 H new ATOM 563 N PRO A 40 15.453 11.029 -4.882 1.00 0.00 N ATOM 564 CA PRO A 40 16.556 11.554 -5.692 1.00 0.00 C ATOM 565 C PRO A 40 16.104 11.967 -7.089 1.00 0.00 C ATOM 566 O PRO A 40 14.925 11.862 -7.426 1.00 0.00 O ATOM 567 CB PRO A 40 17.531 10.376 -5.771 1.00 0.00 C ATOM 568 CG PRO A 40 16.680 9.168 -5.580 1.00 0.00 C ATOM 569 CD PRO A 40 15.579 9.581 -4.644 1.00 0.00 C ATOM 0 HA PRO A 40 16.989 12.454 -5.256 1.00 0.00 H new ATOM 0 HB2 PRO A 40 18.045 10.351 -6.732 1.00 0.00 H new ATOM 0 HB3 PRO A 40 18.299 10.445 -5.001 1.00 0.00 H new ATOM 0 HG2 PRO A 40 16.275 8.822 -6.531 1.00 0.00 H new ATOM 0 HG3 PRO A 40 17.259 8.345 -5.162 1.00 0.00 H new ATOM 0 HD2 PRO A 40 14.649 9.056 -4.861 1.00 0.00 H new ATOM 0 HD3 PRO A 40 15.832 9.365 -3.606 1.00 0.00 H new ATOM 577 N SER A 41 17.050 12.436 -7.897 1.00 0.00 N ATOM 578 CA SER A 41 16.747 12.867 -9.257 1.00 0.00 C ATOM 579 C SER A 41 15.901 11.826 -9.982 1.00 0.00 C ATOM 580 O SER A 41 14.781 12.106 -10.407 1.00 0.00 O ATOM 581 CB SER A 41 18.041 13.120 -10.034 1.00 0.00 C ATOM 582 OG SER A 41 18.870 14.048 -9.356 1.00 0.00 O ATOM 0 H SER A 41 18.031 12.527 -7.634 1.00 0.00 H new ATOM 0 HA SER A 41 16.178 13.795 -9.199 1.00 0.00 H new ATOM 0 HB2 SER A 41 18.577 12.181 -10.170 1.00 0.00 H new ATOM 0 HB3 SER A 41 17.804 13.498 -11.028 1.00 0.00 H new ATOM 0 HG SER A 41 19.691 14.191 -9.872 1.00 0.00 H new ATOM 588 N GLY A 42 16.446 10.621 -10.120 1.00 0.00 N ATOM 589 CA GLY A 42 15.729 9.554 -10.794 1.00 0.00 C ATOM 590 C GLY A 42 15.017 10.034 -12.043 1.00 0.00 C ATOM 591 O GLY A 42 15.366 11.060 -12.627 1.00 0.00 O ATOM 0 H GLY A 42 17.372 10.365 -9.777 1.00 0.00 H new ATOM 0 HA2 GLY A 42 16.429 8.762 -11.060 1.00 0.00 H new ATOM 0 HA3 GLY A 42 15.001 9.120 -10.109 1.00 0.00 H new ATOM 595 N PRO A 43 13.994 9.280 -12.472 1.00 0.00 N ATOM 596 CA PRO A 43 13.211 9.614 -13.666 1.00 0.00 C ATOM 597 C PRO A 43 12.341 10.850 -13.461 1.00 0.00 C ATOM 598 O PRO A 43 12.087 11.261 -12.329 1.00 0.00 O ATOM 599 CB PRO A 43 12.337 8.374 -13.874 1.00 0.00 C ATOM 600 CG PRO A 43 12.221 7.760 -12.522 1.00 0.00 C ATOM 601 CD PRO A 43 13.523 8.044 -11.826 1.00 0.00 C ATOM 0 HA PRO A 43 13.848 9.852 -14.518 1.00 0.00 H new ATOM 0 HB2 PRO A 43 11.358 8.642 -14.272 1.00 0.00 H new ATOM 0 HB3 PRO A 43 12.792 7.684 -14.584 1.00 0.00 H new ATOM 0 HG2 PRO A 43 11.383 8.186 -11.971 1.00 0.00 H new ATOM 0 HG3 PRO A 43 12.043 6.687 -12.594 1.00 0.00 H new ATOM 0 HD2 PRO A 43 13.384 8.179 -10.753 1.00 0.00 H new ATOM 0 HD3 PRO A 43 14.234 7.228 -11.955 1.00 0.00 H new ATOM 609 N SER A 44 11.889 11.438 -14.564 1.00 0.00 N ATOM 610 CA SER A 44 11.050 12.630 -14.505 1.00 0.00 C ATOM 611 C SER A 44 9.670 12.296 -13.947 1.00 0.00 C ATOM 612 O SER A 44 8.751 11.961 -14.693 1.00 0.00 O ATOM 613 CB SER A 44 10.913 13.251 -15.897 1.00 0.00 C ATOM 614 OG SER A 44 12.141 13.812 -16.328 1.00 0.00 O ATOM 0 H SER A 44 12.089 11.109 -15.509 1.00 0.00 H new ATOM 0 HA SER A 44 11.528 13.349 -13.839 1.00 0.00 H new ATOM 0 HB2 SER A 44 10.588 12.491 -16.607 1.00 0.00 H new ATOM 0 HB3 SER A 44 10.143 14.022 -15.880 1.00 0.00 H new ATOM 0 HG SER A 44 12.028 14.201 -17.220 1.00 0.00 H new ATOM 620 N SER A 45 9.534 12.391 -12.628 1.00 0.00 N ATOM 621 CA SER A 45 8.268 12.096 -11.967 1.00 0.00 C ATOM 622 C SER A 45 7.118 12.839 -12.640 1.00 0.00 C ATOM 623 O SER A 45 7.143 14.063 -12.763 1.00 0.00 O ATOM 624 CB SER A 45 8.340 12.478 -10.487 1.00 0.00 C ATOM 625 OG SER A 45 8.546 13.871 -10.329 1.00 0.00 O ATOM 0 H SER A 45 10.285 12.670 -11.996 1.00 0.00 H new ATOM 0 HA SER A 45 8.084 11.025 -12.050 1.00 0.00 H new ATOM 0 HB2 SER A 45 7.417 12.185 -9.987 1.00 0.00 H new ATOM 0 HB3 SER A 45 9.151 11.931 -10.006 1.00 0.00 H new ATOM 0 HG SER A 45 8.065 14.355 -11.033 1.00 0.00 H new ATOM 631 N GLY A 46 6.110 12.089 -13.074 1.00 0.00 N ATOM 632 CA GLY A 46 4.964 12.692 -13.729 1.00 0.00 C ATOM 633 C GLY A 46 4.005 13.333 -12.746 1.00 0.00 C ATOM 634 O GLY A 46 2.822 13.456 -13.058 1.00 0.00 O ATOM 0 H GLY A 46 6.067 11.074 -12.984 1.00 0.00 H new ATOM 0 HA2 GLY A 46 5.309 13.444 -14.438 1.00 0.00 H new ATOM 0 HA3 GLY A 46 4.436 11.931 -14.303 1.00 0.00 H new TER 638 GLY A 46 HETATM 639 ZN ZN A 201 4.524 1.202 1.636 1.00 0.00 ZN