USER MOD reduce.3.24.130724 H: found=0, std=0, add=207, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 207 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 1 GLY H1 : A 1 GLY N : A 31 ASN C :(NH2R) USER MOD NoAdj-H: A 1 GLY H3 : A 1 GLY N : A 31 ASN C :(NH2R) USER MOD Single : A 1 GLY N :NH3+ 180:sc= -0.0766 (180deg=-0.0766) USER MOD Single : A 2 SER OG : rot 170:sc= 0 USER MOD Single : A 9 SER OG : rot 180:sc= 0 USER MOD Single : A 12 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 14 LYS NZ :NH3+ -119:sc= 1.27 (180deg=-0.464) USER MOD Single : A 16 TYR OH : rot 180:sc= 0 USER MOD Single : A 17 THR OG1 : rot 96:sc= 1.21 USER MOD Single : A 21 SER OG : rot 180:sc= 0 USER MOD Single : A 23 SER OG : rot 180:sc= 0 USER MOD Single : A 24 LYS NZ :NH3+ -134:sc= 1.15 (180deg=-0.776) USER MOD Single : A 25 TYR OH : rot -13:sc= 0.679 USER MOD Single : A 30 LYS NZ :NH3+ 140:sc= 0.37 (180deg=-0.828) USER MOD Single : A 31 ASN : amide:sc= 0 X(o=0,f=-0.029) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 4.073 3.457 3.132 1.00 0.00 N ATOM 2 CA GLY A 1 4.148 4.412 2.045 1.00 0.00 C ATOM 3 C GLY A 1 4.888 3.875 0.830 1.00 0.00 C ATOM 4 O GLY A 1 4.705 4.375 -0.280 1.00 0.00 O ATOM 0 H2 GLY A 1 3.558 3.880 3.931 1.00 0.00 H new ATOM 0 HA2 GLY A 1 3.138 4.699 1.751 1.00 0.00 H new ATOM 0 HA3 GLY A 1 4.646 5.315 2.397 1.00 0.00 H new ATOM 8 N SER A 2 5.725 2.865 1.034 1.00 0.00 N ATOM 9 CA SER A 2 6.495 2.281 -0.060 1.00 0.00 C ATOM 10 C SER A 2 5.714 1.167 -0.753 1.00 0.00 C ATOM 11 O SER A 2 5.384 0.148 -0.148 1.00 0.00 O ATOM 12 CB SER A 2 7.833 1.750 0.458 1.00 0.00 C ATOM 13 OG SER A 2 8.649 1.288 -0.606 1.00 0.00 O ATOM 0 H SER A 2 5.888 2.434 1.944 1.00 0.00 H new ATOM 0 HA SER A 2 6.685 3.064 -0.794 1.00 0.00 H new ATOM 0 HB2 SER A 2 8.353 2.538 1.003 1.00 0.00 H new ATOM 0 HB3 SER A 2 7.656 0.938 1.163 1.00 0.00 H new ATOM 0 HG SER A 2 9.552 1.106 -0.271 1.00 0.00 H new ATOM 19 N ILE A 3 5.420 1.374 -2.027 1.00 0.00 N ATOM 20 CA ILE A 3 4.670 0.404 -2.821 1.00 0.00 C ATOM 21 C ILE A 3 5.477 -0.877 -3.098 1.00 0.00 C ATOM 22 O ILE A 3 5.009 -1.975 -2.787 1.00 0.00 O ATOM 23 CB ILE A 3 4.183 1.023 -4.163 1.00 0.00 C ATOM 24 CG1 ILE A 3 3.024 2.005 -3.935 1.00 0.00 C ATOM 25 CG2 ILE A 3 3.759 -0.062 -5.146 1.00 0.00 C ATOM 26 CD1 ILE A 3 3.403 3.258 -3.176 1.00 0.00 C ATOM 0 H ILE A 3 5.691 2.213 -2.540 1.00 0.00 H new ATOM 0 HA ILE A 3 3.801 0.129 -2.223 1.00 0.00 H new ATOM 0 HB ILE A 3 5.023 1.572 -4.590 1.00 0.00 H new ATOM 0 HG12 ILE A 3 2.612 2.292 -4.903 1.00 0.00 H new ATOM 0 HG13 ILE A 3 2.231 1.492 -3.391 1.00 0.00 H new ATOM 0 HG21 ILE A 3 3.423 0.399 -6.075 1.00 0.00 H new ATOM 0 HG22 ILE A 3 4.605 -0.718 -5.352 1.00 0.00 H new ATOM 0 HG23 ILE A 3 2.945 -0.645 -4.716 1.00 0.00 H new ATOM 0 HD11 ILE A 3 2.525 3.893 -3.061 1.00 0.00 H new ATOM 0 HD12 ILE A 3 3.785 2.986 -2.192 1.00 0.00 H new ATOM 0 HD13 ILE A 3 4.172 3.799 -3.727 1.00 0.00 H new ATOM 38 N PRO A 4 6.688 -0.769 -3.694 1.00 0.00 N ATOM 39 CA PRO A 4 7.520 -1.941 -4.017 1.00 0.00 C ATOM 40 C PRO A 4 7.914 -2.760 -2.793 1.00 0.00 C ATOM 41 O PRO A 4 8.160 -3.959 -2.897 1.00 0.00 O ATOM 42 CB PRO A 4 8.769 -1.337 -4.670 1.00 0.00 C ATOM 43 CG PRO A 4 8.353 0.017 -5.124 1.00 0.00 C ATOM 44 CD PRO A 4 7.340 0.485 -4.123 1.00 0.00 C ATOM 0 HA PRO A 4 6.977 -2.638 -4.655 1.00 0.00 H new ATOM 0 HB2 PRO A 4 9.595 -1.279 -3.961 1.00 0.00 H new ATOM 0 HB3 PRO A 4 9.110 -1.946 -5.507 1.00 0.00 H new ATOM 0 HG2 PRO A 4 9.205 0.695 -5.166 1.00 0.00 H new ATOM 0 HG3 PRO A 4 7.926 -0.020 -6.126 1.00 0.00 H new ATOM 0 HD2 PRO A 4 7.809 1.002 -3.286 1.00 0.00 H new ATOM 0 HD3 PRO A 4 6.626 1.179 -4.566 1.00 0.00 H new ATOM 52 N ALA A 5 7.987 -2.106 -1.642 1.00 0.00 N ATOM 53 CA ALA A 5 8.370 -2.777 -0.406 1.00 0.00 C ATOM 54 C ALA A 5 7.320 -3.790 0.043 1.00 0.00 C ATOM 55 O ALA A 5 7.656 -4.841 0.585 1.00 0.00 O ATOM 56 CB ALA A 5 8.624 -1.759 0.693 1.00 0.00 C ATOM 0 H ALA A 5 7.786 -1.111 -1.538 1.00 0.00 H new ATOM 0 HA ALA A 5 9.291 -3.325 -0.605 1.00 0.00 H new ATOM 0 HB1 ALA A 5 8.909 -2.276 1.609 1.00 0.00 H new ATOM 0 HB2 ALA A 5 9.428 -1.089 0.389 1.00 0.00 H new ATOM 0 HB3 ALA A 5 7.717 -1.181 0.870 1.00 0.00 H new ATOM 62 N CYS A 6 6.050 -3.463 -0.157 1.00 0.00 N ATOM 63 CA CYS A 6 4.973 -4.356 0.252 1.00 0.00 C ATOM 64 C CYS A 6 4.724 -5.451 -0.781 1.00 0.00 C ATOM 65 O CYS A 6 4.837 -6.636 -0.480 1.00 0.00 O ATOM 66 CB CYS A 6 3.685 -3.575 0.497 1.00 0.00 C ATOM 67 SG CYS A 6 2.414 -4.536 1.372 1.00 0.00 S ATOM 0 H CYS A 6 5.742 -2.595 -0.595 1.00 0.00 H new ATOM 0 HA CYS A 6 5.286 -4.831 1.182 1.00 0.00 H new ATOM 0 HB2 CYS A 6 3.916 -2.680 1.075 1.00 0.00 H new ATOM 0 HB3 CYS A 6 3.283 -3.241 -0.460 1.00 0.00 H new ATOM 72 N GLY A 7 4.384 -5.039 -1.997 1.00 0.00 N ATOM 73 CA GLY A 7 4.118 -5.990 -3.059 1.00 0.00 C ATOM 74 C GLY A 7 2.798 -6.729 -2.883 1.00 0.00 C ATOM 75 O GLY A 7 2.650 -7.861 -3.340 1.00 0.00 O ATOM 0 H GLY A 7 4.288 -4.060 -2.266 1.00 0.00 H new ATOM 0 HA2 GLY A 7 4.109 -5.465 -4.014 1.00 0.00 H new ATOM 0 HA3 GLY A 7 4.931 -6.715 -3.101 1.00 0.00 H new ATOM 79 N GLU A 8 1.827 -6.082 -2.241 1.00 0.00 N ATOM 80 CA GLU A 8 0.515 -6.687 -2.031 1.00 0.00 C ATOM 81 C GLU A 8 -0.581 -5.692 -2.403 1.00 0.00 C ATOM 82 O GLU A 8 -0.463 -4.497 -2.133 1.00 0.00 O ATOM 83 CB GLU A 8 0.343 -7.145 -0.578 1.00 0.00 C ATOM 84 CG GLU A 8 -0.921 -7.966 -0.352 1.00 0.00 C ATOM 85 CD GLU A 8 -1.110 -8.397 1.090 1.00 0.00 C ATOM 86 OE1 GLU A 8 -0.276 -8.033 1.945 1.00 0.00 O ATOM 87 OE2 GLU A 8 -2.107 -9.094 1.378 1.00 0.00 O ATOM 0 H GLU A 8 1.924 -5.141 -1.859 1.00 0.00 H new ATOM 0 HA GLU A 8 0.437 -7.565 -2.672 1.00 0.00 H new ATOM 0 HB2 GLU A 8 1.210 -7.737 -0.286 1.00 0.00 H new ATOM 0 HB3 GLU A 8 0.321 -6.270 0.072 1.00 0.00 H new ATOM 0 HG2 GLU A 8 -1.786 -7.381 -0.665 1.00 0.00 H new ATOM 0 HG3 GLU A 8 -0.888 -8.851 -0.987 1.00 0.00 H new ATOM 94 N SER A 9 -1.631 -6.182 -3.041 1.00 0.00 N ATOM 95 CA SER A 9 -2.733 -5.331 -3.464 1.00 0.00 C ATOM 96 C SER A 9 -3.968 -5.533 -2.588 1.00 0.00 C ATOM 97 O SER A 9 -4.340 -6.663 -2.272 1.00 0.00 O ATOM 98 CB SER A 9 -3.067 -5.621 -4.926 1.00 0.00 C ATOM 99 OG SER A 9 -1.897 -5.559 -5.726 1.00 0.00 O ATOM 0 H SER A 9 -1.744 -7.168 -3.278 1.00 0.00 H new ATOM 0 HA SER A 9 -2.424 -4.291 -3.357 1.00 0.00 H new ATOM 0 HB2 SER A 9 -3.521 -6.608 -5.012 1.00 0.00 H new ATOM 0 HB3 SER A 9 -3.800 -4.900 -5.287 1.00 0.00 H new ATOM 0 HG SER A 9 -2.128 -5.749 -6.659 1.00 0.00 H new ATOM 105 N CYS A 10 -4.605 -4.429 -2.216 1.00 0.00 N ATOM 106 CA CYS A 10 -5.805 -4.468 -1.397 1.00 0.00 C ATOM 107 C CYS A 10 -7.049 -4.554 -2.290 1.00 0.00 C ATOM 108 O CYS A 10 -7.060 -5.330 -3.251 1.00 0.00 O ATOM 109 CB CYS A 10 -5.856 -3.237 -0.481 1.00 0.00 C ATOM 110 SG CYS A 10 -5.256 -1.699 -1.257 1.00 0.00 S ATOM 0 H CYS A 10 -4.305 -3.489 -2.473 1.00 0.00 H new ATOM 0 HA CYS A 10 -5.784 -5.356 -0.766 1.00 0.00 H new ATOM 0 HB2 CYS A 10 -6.884 -3.087 -0.151 1.00 0.00 H new ATOM 0 HB3 CYS A 10 -5.261 -3.437 0.410 1.00 0.00 H new ATOM 115 N PHE A 11 -8.084 -3.764 -1.972 1.00 0.00 N ATOM 116 CA PHE A 11 -9.345 -3.738 -2.735 1.00 0.00 C ATOM 117 C PHE A 11 -10.152 -5.024 -2.543 1.00 0.00 C ATOM 118 O PHE A 11 -11.313 -4.980 -2.144 1.00 0.00 O ATOM 119 CB PHE A 11 -9.077 -3.502 -4.230 1.00 0.00 C ATOM 120 CG PHE A 11 -10.290 -3.669 -5.103 1.00 0.00 C ATOM 121 CD1 PHE A 11 -11.431 -2.912 -4.887 1.00 0.00 C ATOM 122 CD2 PHE A 11 -10.288 -4.592 -6.137 1.00 0.00 C ATOM 123 CE1 PHE A 11 -12.547 -3.072 -5.688 1.00 0.00 C ATOM 124 CE2 PHE A 11 -11.401 -4.756 -6.941 1.00 0.00 C ATOM 125 CZ PHE A 11 -12.531 -3.994 -6.716 1.00 0.00 C ATOM 0 H PHE A 11 -8.073 -3.124 -1.178 1.00 0.00 H new ATOM 0 HA PHE A 11 -9.937 -2.909 -2.347 1.00 0.00 H new ATOM 0 HB2 PHE A 11 -8.682 -2.495 -4.363 1.00 0.00 H new ATOM 0 HB3 PHE A 11 -8.304 -4.194 -4.564 1.00 0.00 H new ATOM 0 HD1 PHE A 11 -11.449 -2.189 -4.085 1.00 0.00 H new ATOM 0 HD2 PHE A 11 -9.407 -5.190 -6.317 1.00 0.00 H new ATOM 0 HE1 PHE A 11 -13.430 -2.476 -5.510 1.00 0.00 H new ATOM 0 HE2 PHE A 11 -11.387 -5.479 -7.744 1.00 0.00 H new ATOM 0 HZ PHE A 11 -13.401 -4.119 -7.343 1.00 0.00 H new ATOM 135 N LYS A 12 -9.525 -6.156 -2.828 1.00 0.00 N ATOM 136 CA LYS A 12 -10.163 -7.460 -2.695 1.00 0.00 C ATOM 137 C LYS A 12 -10.491 -7.745 -1.233 1.00 0.00 C ATOM 138 O LYS A 12 -11.458 -8.436 -0.920 1.00 0.00 O ATOM 139 CB LYS A 12 -9.237 -8.540 -3.256 1.00 0.00 C ATOM 140 CG LYS A 12 -9.851 -9.930 -3.296 1.00 0.00 C ATOM 141 CD LYS A 12 -8.880 -10.945 -3.878 1.00 0.00 C ATOM 142 CE LYS A 12 -8.534 -10.623 -5.325 1.00 0.00 C ATOM 143 NZ LYS A 12 -7.523 -11.566 -5.877 1.00 0.00 N ATOM 0 H LYS A 12 -8.561 -6.198 -3.158 1.00 0.00 H new ATOM 0 HA LYS A 12 -11.096 -7.462 -3.259 1.00 0.00 H new ATOM 0 HB2 LYS A 12 -8.939 -8.258 -4.266 1.00 0.00 H new ATOM 0 HB3 LYS A 12 -8.330 -8.573 -2.653 1.00 0.00 H new ATOM 0 HG2 LYS A 12 -10.137 -10.233 -2.289 1.00 0.00 H new ATOM 0 HG3 LYS A 12 -10.762 -9.911 -3.894 1.00 0.00 H new ATOM 0 HD2 LYS A 12 -7.969 -10.962 -3.280 1.00 0.00 H new ATOM 0 HD3 LYS A 12 -9.317 -11.942 -3.821 1.00 0.00 H new ATOM 0 HE2 LYS A 12 -9.438 -10.664 -5.932 1.00 0.00 H new ATOM 0 HE3 LYS A 12 -8.153 -9.604 -5.389 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 -7.315 -11.313 -6.864 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 -6.651 -11.509 -5.313 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 -7.896 -12.536 -5.840 1.00 0.00 H new ATOM 157 N GLY A 13 -9.676 -7.199 -0.346 1.00 0.00 N ATOM 158 CA GLY A 13 -9.880 -7.383 1.069 1.00 0.00 C ATOM 159 C GLY A 13 -8.797 -6.705 1.873 1.00 0.00 C ATOM 160 O GLY A 13 -8.274 -5.668 1.465 1.00 0.00 O ATOM 0 H GLY A 13 -8.868 -6.625 -0.588 1.00 0.00 H new ATOM 0 HA2 GLY A 13 -10.852 -6.981 1.353 1.00 0.00 H new ATOM 0 HA3 GLY A 13 -9.895 -8.448 1.301 1.00 0.00 H new ATOM 164 N LYS A 14 -8.442 -7.295 3.003 1.00 0.00 N ATOM 165 CA LYS A 14 -7.409 -6.756 3.848 1.00 0.00 C ATOM 166 C LYS A 14 -6.052 -7.251 3.365 1.00 0.00 C ATOM 167 O LYS A 14 -5.962 -8.322 2.757 1.00 0.00 O ATOM 168 CB LYS A 14 -7.677 -7.201 5.285 1.00 0.00 C ATOM 169 CG LYS A 14 -7.749 -8.713 5.435 1.00 0.00 C ATOM 170 CD LYS A 14 -6.367 -9.297 5.619 1.00 0.00 C ATOM 171 CE LYS A 14 -6.282 -10.752 5.189 1.00 0.00 C ATOM 172 NZ LYS A 14 -6.094 -10.879 3.714 1.00 0.00 N ATOM 0 H LYS A 14 -8.864 -8.156 3.352 1.00 0.00 H new ATOM 0 HA LYS A 14 -7.407 -5.667 3.808 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -6.890 -6.814 5.932 1.00 0.00 H new ATOM 0 HB3 LYS A 14 -8.615 -6.762 5.627 1.00 0.00 H new ATOM 0 HG2 LYS A 14 -8.375 -8.969 6.290 1.00 0.00 H new ATOM 0 HG3 LYS A 14 -8.219 -9.149 4.554 1.00 0.00 H new ATOM 0 HD2 LYS A 14 -5.650 -8.710 5.045 1.00 0.00 H new ATOM 0 HD3 LYS A 14 -6.079 -9.215 6.667 1.00 0.00 H new ATOM 0 HE2 LYS A 14 -5.453 -11.237 5.705 1.00 0.00 H new ATOM 0 HE3 LYS A 14 -7.192 -11.274 5.487 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 -6.896 -11.400 3.305 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 -6.043 -9.932 3.288 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 -5.212 -11.394 3.520 1.00 0.00 H new ATOM 186 N CYS A 15 -5.010 -6.503 3.653 1.00 0.00 N ATOM 187 CA CYS A 15 -3.670 -6.903 3.262 1.00 0.00 C ATOM 188 C CYS A 15 -3.038 -7.726 4.378 1.00 0.00 C ATOM 189 O CYS A 15 -3.268 -7.465 5.560 1.00 0.00 O ATOM 190 CB CYS A 15 -2.832 -5.680 2.896 1.00 0.00 C ATOM 191 SG CYS A 15 -3.459 -4.825 1.409 1.00 0.00 S ATOM 0 H CYS A 15 -5.061 -5.616 4.155 1.00 0.00 H new ATOM 0 HA CYS A 15 -3.718 -7.530 2.371 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -2.824 -4.984 3.735 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -1.800 -5.988 2.727 1.00 0.00 H new ATOM 196 N TYR A 16 -2.290 -8.744 3.994 1.00 0.00 N ATOM 197 CA TYR A 16 -1.656 -9.642 4.941 1.00 0.00 C ATOM 198 C TYR A 16 -0.382 -9.049 5.502 1.00 0.00 C ATOM 199 O TYR A 16 -0.090 -9.199 6.687 1.00 0.00 O ATOM 200 CB TYR A 16 -1.320 -10.965 4.257 1.00 0.00 C ATOM 201 CG TYR A 16 -1.099 -12.109 5.220 1.00 0.00 C ATOM 202 CD1 TYR A 16 -2.007 -12.369 6.239 1.00 0.00 C ATOM 203 CD2 TYR A 16 0.018 -12.928 5.113 1.00 0.00 C ATOM 204 CE1 TYR A 16 -1.808 -13.413 7.123 1.00 0.00 C ATOM 205 CE2 TYR A 16 0.223 -13.973 5.993 1.00 0.00 C ATOM 206 CZ TYR A 16 -0.692 -14.211 6.995 1.00 0.00 C ATOM 207 OH TYR A 16 -0.492 -15.251 7.873 1.00 0.00 O ATOM 0 H TYR A 16 -2.105 -8.971 3.017 1.00 0.00 H new ATOM 0 HA TYR A 16 -2.357 -9.804 5.760 1.00 0.00 H new ATOM 0 HB2 TYR A 16 -2.129 -11.227 3.575 1.00 0.00 H new ATOM 0 HB3 TYR A 16 -0.423 -10.833 3.652 1.00 0.00 H new ATOM 0 HD1 TYR A 16 -2.883 -11.745 6.342 1.00 0.00 H new ATOM 0 HD2 TYR A 16 0.738 -12.745 4.329 1.00 0.00 H new ATOM 0 HE1 TYR A 16 -2.523 -13.602 7.910 1.00 0.00 H new ATOM 0 HE2 TYR A 16 1.097 -14.601 5.896 1.00 0.00 H new ATOM 0 HH TYR A 16 0.340 -15.716 7.645 1.00 0.00 H new ATOM 217 N THR A 17 0.389 -8.425 4.628 1.00 0.00 N ATOM 218 CA THR A 17 1.667 -7.849 5.001 1.00 0.00 C ATOM 219 C THR A 17 1.530 -6.749 6.063 1.00 0.00 C ATOM 220 O THR A 17 1.060 -5.631 5.791 1.00 0.00 O ATOM 221 CB THR A 17 2.393 -7.298 3.764 1.00 0.00 C ATOM 222 OG1 THR A 17 2.238 -8.209 2.669 1.00 0.00 O ATOM 223 CG2 THR A 17 3.870 -7.118 4.053 1.00 0.00 C ATOM 0 H THR A 17 0.147 -8.304 3.644 1.00 0.00 H new ATOM 0 HA THR A 17 2.257 -8.653 5.440 1.00 0.00 H new ATOM 0 HB THR A 17 1.958 -6.332 3.508 1.00 0.00 H new ATOM 0 HG1 THR A 17 1.485 -7.924 2.110 1.00 0.00 H new ATOM 0 HG21 THR A 17 4.369 -6.727 3.166 1.00 0.00 H new ATOM 0 HG22 THR A 17 3.996 -6.418 4.879 1.00 0.00 H new ATOM 0 HG23 THR A 17 4.308 -8.079 4.322 1.00 0.00 H new ATOM 231 N PRO A 18 1.971 -7.051 7.300 1.00 0.00 N ATOM 232 CA PRO A 18 1.915 -6.107 8.408 1.00 0.00 C ATOM 233 C PRO A 18 2.701 -4.847 8.102 1.00 0.00 C ATOM 234 O PRO A 18 3.836 -4.909 7.619 1.00 0.00 O ATOM 235 CB PRO A 18 2.544 -6.861 9.585 1.00 0.00 C ATOM 236 CG PRO A 18 3.292 -7.997 8.972 1.00 0.00 C ATOM 237 CD PRO A 18 2.568 -8.336 7.702 1.00 0.00 C ATOM 0 HA PRO A 18 0.895 -5.781 8.613 1.00 0.00 H new ATOM 0 HB2 PRO A 18 3.210 -6.214 10.155 1.00 0.00 H new ATOM 0 HB3 PRO A 18 1.780 -7.220 10.275 1.00 0.00 H new ATOM 0 HG2 PRO A 18 4.326 -7.718 8.768 1.00 0.00 H new ATOM 0 HG3 PRO A 18 3.320 -8.854 9.645 1.00 0.00 H new ATOM 0 HD2 PRO A 18 3.248 -8.719 6.941 1.00 0.00 H new ATOM 0 HD3 PRO A 18 1.808 -9.100 7.864 1.00 0.00 H new ATOM 245 N GLY A 19 2.089 -3.709 8.368 1.00 0.00 N ATOM 246 CA GLY A 19 2.735 -2.448 8.100 1.00 0.00 C ATOM 247 C GLY A 19 2.255 -1.824 6.807 1.00 0.00 C ATOM 248 O GLY A 19 2.503 -0.648 6.554 1.00 0.00 O ATOM 0 H GLY A 19 1.153 -3.636 8.766 1.00 0.00 H new ATOM 0 HA2 GLY A 19 2.545 -1.762 8.925 1.00 0.00 H new ATOM 0 HA3 GLY A 19 3.814 -2.597 8.051 1.00 0.00 H new ATOM 252 N CYS A 20 1.570 -2.601 5.974 1.00 0.00 N ATOM 253 CA CYS A 20 1.076 -2.064 4.718 1.00 0.00 C ATOM 254 C CYS A 20 -0.307 -1.462 4.888 1.00 0.00 C ATOM 255 O CYS A 20 -1.137 -1.970 5.640 1.00 0.00 O ATOM 256 CB CYS A 20 1.025 -3.128 3.633 1.00 0.00 C ATOM 257 SG CYS A 20 2.610 -3.948 3.304 1.00 0.00 S ATOM 0 H CYS A 20 1.350 -3.583 6.143 1.00 0.00 H new ATOM 0 HA CYS A 20 1.776 -1.285 4.414 1.00 0.00 H new ATOM 0 HB2 CYS A 20 0.292 -3.883 3.917 1.00 0.00 H new ATOM 0 HB3 CYS A 20 0.669 -2.670 2.710 1.00 0.00 H new ATOM 262 N SER A 21 -0.547 -0.382 4.172 1.00 0.00 N ATOM 263 CA SER A 21 -1.824 0.302 4.212 1.00 0.00 C ATOM 264 C SER A 21 -2.316 0.535 2.791 1.00 0.00 C ATOM 265 O SER A 21 -1.514 0.802 1.893 1.00 0.00 O ATOM 266 CB SER A 21 -1.688 1.633 4.955 1.00 0.00 C ATOM 267 OG SER A 21 -1.131 1.437 6.241 1.00 0.00 O ATOM 0 H SER A 21 0.136 0.046 3.547 1.00 0.00 H new ATOM 0 HA SER A 21 -2.548 -0.315 4.745 1.00 0.00 H new ATOM 0 HB2 SER A 21 -1.058 2.312 4.381 1.00 0.00 H new ATOM 0 HB3 SER A 21 -2.666 2.105 5.046 1.00 0.00 H new ATOM 0 HG SER A 21 -1.051 2.300 6.698 1.00 0.00 H new ATOM 273 N CYS A 22 -3.623 0.424 2.585 1.00 0.00 N ATOM 274 CA CYS A 22 -4.224 0.616 1.264 1.00 0.00 C ATOM 275 C CYS A 22 -4.262 2.109 0.907 1.00 0.00 C ATOM 276 O CYS A 22 -5.286 2.640 0.486 1.00 0.00 O ATOM 277 CB CYS A 22 -5.635 0.007 1.248 1.00 0.00 C ATOM 278 SG CYS A 22 -6.366 -0.222 -0.412 1.00 0.00 S ATOM 0 H CYS A 22 -4.294 0.200 3.320 1.00 0.00 H new ATOM 0 HA CYS A 22 -3.618 0.109 0.513 1.00 0.00 H new ATOM 0 HB2 CYS A 22 -5.601 -0.960 1.749 1.00 0.00 H new ATOM 0 HB3 CYS A 22 -6.296 0.646 1.833 1.00 0.00 H new ATOM 283 N SER A 23 -3.127 2.774 1.091 1.00 0.00 N ATOM 284 CA SER A 23 -2.996 4.195 0.808 1.00 0.00 C ATOM 285 C SER A 23 -2.559 4.417 -0.637 1.00 0.00 C ATOM 286 O SER A 23 -2.029 5.479 -0.985 1.00 0.00 O ATOM 287 CB SER A 23 -1.972 4.808 1.767 1.00 0.00 C ATOM 288 OG SER A 23 -2.239 4.419 3.103 1.00 0.00 O ATOM 0 H SER A 23 -2.272 2.341 1.441 1.00 0.00 H new ATOM 0 HA SER A 23 -3.963 4.677 0.949 1.00 0.00 H new ATOM 0 HB2 SER A 23 -0.968 4.491 1.485 1.00 0.00 H new ATOM 0 HB3 SER A 23 -1.998 5.895 1.688 1.00 0.00 H new ATOM 0 HG SER A 23 -1.573 4.820 3.700 1.00 0.00 H new ATOM 294 N LYS A 24 -2.781 3.402 -1.461 1.00 0.00 N ATOM 295 CA LYS A 24 -2.422 3.435 -2.874 1.00 0.00 C ATOM 296 C LYS A 24 -3.340 2.509 -3.655 1.00 0.00 C ATOM 297 O LYS A 24 -2.878 1.602 -4.341 1.00 0.00 O ATOM 298 CB LYS A 24 -0.961 3.014 -3.077 1.00 0.00 C ATOM 299 CG LYS A 24 0.046 4.071 -2.660 1.00 0.00 C ATOM 300 CD LYS A 24 -0.024 5.292 -3.565 1.00 0.00 C ATOM 301 CE LYS A 24 0.792 6.446 -3.009 1.00 0.00 C ATOM 302 NZ LYS A 24 0.273 6.902 -1.690 1.00 0.00 N ATOM 0 H LYS A 24 -3.217 2.528 -1.168 1.00 0.00 H new ATOM 0 HA LYS A 24 -2.537 4.456 -3.238 1.00 0.00 H new ATOM 0 HB2 LYS A 24 -0.773 2.103 -2.509 1.00 0.00 H new ATOM 0 HB3 LYS A 24 -0.805 2.772 -4.128 1.00 0.00 H new ATOM 0 HG2 LYS A 24 -0.143 4.369 -1.629 1.00 0.00 H new ATOM 0 HG3 LYS A 24 1.051 3.650 -2.691 1.00 0.00 H new ATOM 0 HD2 LYS A 24 0.342 5.031 -4.558 1.00 0.00 H new ATOM 0 HD3 LYS A 24 -1.063 5.602 -3.680 1.00 0.00 H new ATOM 0 HE2 LYS A 24 1.833 6.139 -2.904 1.00 0.00 H new ATOM 0 HE3 LYS A 24 0.775 7.277 -3.714 1.00 0.00 H new ATOM 0 HZ1 LYS A 24 0.214 7.940 -1.680 1.00 0.00 H new ATOM 0 HZ2 LYS A 24 -0.673 6.500 -1.531 1.00 0.00 H new ATOM 0 HZ3 LYS A 24 0.915 6.584 -0.936 1.00 0.00 H new ATOM 316 N TYR A 25 -4.641 2.751 -3.522 1.00 0.00 N ATOM 317 CA TYR A 25 -5.674 1.960 -4.190 1.00 0.00 C ATOM 318 C TYR A 25 -5.296 1.665 -5.646 1.00 0.00 C ATOM 319 O TYR A 25 -4.889 2.563 -6.382 1.00 0.00 O ATOM 320 CB TYR A 25 -7.001 2.728 -4.137 1.00 0.00 C ATOM 321 CG TYR A 25 -8.176 2.003 -4.758 1.00 0.00 C ATOM 322 CD1 TYR A 25 -8.687 0.844 -4.186 1.00 0.00 C ATOM 323 CD2 TYR A 25 -8.780 2.488 -5.912 1.00 0.00 C ATOM 324 CE1 TYR A 25 -9.764 0.188 -4.750 1.00 0.00 C ATOM 325 CE2 TYR A 25 -9.858 1.838 -6.480 1.00 0.00 C ATOM 326 CZ TYR A 25 -10.346 0.689 -5.896 1.00 0.00 C ATOM 327 OH TYR A 25 -11.418 0.039 -6.460 1.00 0.00 O ATOM 0 H TYR A 25 -5.012 3.506 -2.945 1.00 0.00 H new ATOM 0 HA TYR A 25 -5.773 1.005 -3.674 1.00 0.00 H new ATOM 0 HB2 TYR A 25 -7.236 2.948 -3.096 1.00 0.00 H new ATOM 0 HB3 TYR A 25 -6.872 3.684 -4.644 1.00 0.00 H new ATOM 0 HD1 TYR A 25 -8.235 0.450 -3.287 1.00 0.00 H new ATOM 0 HD2 TYR A 25 -8.400 3.388 -6.372 1.00 0.00 H new ATOM 0 HE1 TYR A 25 -10.149 -0.713 -4.296 1.00 0.00 H new ATOM 0 HE2 TYR A 25 -10.316 2.228 -7.377 1.00 0.00 H new ATOM 0 HH TYR A 25 -11.507 -0.852 -6.061 1.00 0.00 H new ATOM 337 N PRO A 26 -5.410 0.394 -6.074 1.00 0.00 N ATOM 338 CA PRO A 26 -5.886 -0.709 -5.252 1.00 0.00 C ATOM 339 C PRO A 26 -4.772 -1.595 -4.679 1.00 0.00 C ATOM 340 O PRO A 26 -4.886 -2.821 -4.693 1.00 0.00 O ATOM 341 CB PRO A 26 -6.709 -1.495 -6.270 1.00 0.00 C ATOM 342 CG PRO A 26 -6.016 -1.278 -7.587 1.00 0.00 C ATOM 343 CD PRO A 26 -5.104 -0.078 -7.426 1.00 0.00 C ATOM 0 HA PRO A 26 -6.417 -0.363 -4.365 1.00 0.00 H new ATOM 0 HB2 PRO A 26 -6.746 -2.554 -6.014 1.00 0.00 H new ATOM 0 HB3 PRO A 26 -7.739 -1.139 -6.303 1.00 0.00 H new ATOM 0 HG2 PRO A 26 -5.443 -2.161 -7.869 1.00 0.00 H new ATOM 0 HG3 PRO A 26 -6.744 -1.104 -8.380 1.00 0.00 H new ATOM 0 HD2 PRO A 26 -4.054 -0.353 -7.529 1.00 0.00 H new ATOM 0 HD3 PRO A 26 -5.308 0.687 -8.176 1.00 0.00 H new ATOM 351 N LEU A 27 -3.702 -0.996 -4.175 1.00 0.00 N ATOM 352 CA LEU A 27 -2.605 -1.775 -3.613 1.00 0.00 C ATOM 353 C LEU A 27 -2.142 -1.202 -2.273 1.00 0.00 C ATOM 354 O LEU A 27 -2.274 -0.005 -2.008 1.00 0.00 O ATOM 355 CB LEU A 27 -1.439 -1.867 -4.606 1.00 0.00 C ATOM 356 CG LEU A 27 -0.764 -0.545 -4.960 1.00 0.00 C ATOM 357 CD1 LEU A 27 0.391 -0.259 -4.015 1.00 0.00 C ATOM 358 CD2 LEU A 27 -0.287 -0.557 -6.405 1.00 0.00 C ATOM 0 H LEU A 27 -3.569 0.015 -4.143 1.00 0.00 H new ATOM 0 HA LEU A 27 -2.974 -2.784 -3.427 1.00 0.00 H new ATOM 0 HB2 LEU A 27 -0.686 -2.539 -4.193 1.00 0.00 H new ATOM 0 HB3 LEU A 27 -1.804 -2.325 -5.525 1.00 0.00 H new ATOM 0 HG LEU A 27 -1.498 0.253 -4.849 1.00 0.00 H new ATOM 0 HD11 LEU A 27 0.857 0.688 -4.286 1.00 0.00 H new ATOM 0 HD12 LEU A 27 0.018 -0.200 -2.992 1.00 0.00 H new ATOM 0 HD13 LEU A 27 1.127 -1.060 -4.087 1.00 0.00 H new ATOM 0 HD21 LEU A 27 0.191 0.394 -6.638 1.00 0.00 H new ATOM 0 HD22 LEU A 27 0.429 -1.367 -6.545 1.00 0.00 H new ATOM 0 HD23 LEU A 27 -1.139 -0.707 -7.068 1.00 0.00 H new ATOM 370 N CYS A 28 -1.606 -2.069 -1.428 1.00 0.00 N ATOM 371 CA CYS A 28 -1.122 -1.664 -0.119 1.00 0.00 C ATOM 372 C CYS A 28 0.339 -1.245 -0.174 1.00 0.00 C ATOM 373 O CYS A 28 1.184 -1.945 -0.732 1.00 0.00 O ATOM 374 CB CYS A 28 -1.284 -2.795 0.897 1.00 0.00 C ATOM 375 SG CYS A 28 -2.932 -2.885 1.662 1.00 0.00 S ATOM 0 H CYS A 28 -1.495 -3.063 -1.628 1.00 0.00 H new ATOM 0 HA CYS A 28 -1.722 -0.810 0.194 1.00 0.00 H new ATOM 0 HB2 CYS A 28 -1.073 -3.744 0.403 1.00 0.00 H new ATOM 0 HB3 CYS A 28 -0.538 -2.672 1.682 1.00 0.00 H new ATOM 380 N ALA A 29 0.628 -0.108 0.431 1.00 0.00 N ATOM 381 CA ALA A 29 1.978 0.407 0.488 1.00 0.00 C ATOM 382 C ALA A 29 2.579 0.109 1.854 1.00 0.00 C ATOM 383 O ALA A 29 1.945 0.351 2.883 1.00 0.00 O ATOM 384 CB ALA A 29 1.985 1.901 0.209 1.00 0.00 C ATOM 0 H ALA A 29 -0.065 0.480 0.894 1.00 0.00 H new ATOM 0 HA ALA A 29 2.583 -0.081 -0.276 1.00 0.00 H new ATOM 0 HB1 ALA A 29 3.008 2.275 0.255 1.00 0.00 H new ATOM 0 HB2 ALA A 29 1.575 2.088 -0.783 1.00 0.00 H new ATOM 0 HB3 ALA A 29 1.377 2.413 0.955 1.00 0.00 H new ATOM 390 N LYS A 30 3.798 -0.402 1.863 1.00 0.00 N ATOM 391 CA LYS A 30 4.489 -0.719 3.100 1.00 0.00 C ATOM 392 C LYS A 30 5.088 0.552 3.667 1.00 0.00 C ATOM 393 O LYS A 30 6.168 0.978 3.252 1.00 0.00 O ATOM 394 CB LYS A 30 5.573 -1.772 2.842 1.00 0.00 C ATOM 395 CG LYS A 30 6.329 -2.219 4.084 1.00 0.00 C ATOM 396 CD LYS A 30 5.384 -2.579 5.216 1.00 0.00 C ATOM 397 CE LYS A 30 6.066 -3.447 6.257 1.00 0.00 C ATOM 398 NZ LYS A 30 6.114 -4.874 5.836 1.00 0.00 N ATOM 0 H LYS A 30 4.333 -0.608 1.019 1.00 0.00 H new ATOM 0 HA LYS A 30 3.787 -1.134 3.824 1.00 0.00 H new ATOM 0 HB2 LYS A 30 5.111 -2.645 2.380 1.00 0.00 H new ATOM 0 HB3 LYS A 30 6.287 -1.371 2.123 1.00 0.00 H new ATOM 0 HG2 LYS A 30 6.951 -3.080 3.841 1.00 0.00 H new ATOM 0 HG3 LYS A 30 6.999 -1.423 4.408 1.00 0.00 H new ATOM 0 HD2 LYS A 30 5.015 -1.668 5.686 1.00 0.00 H new ATOM 0 HD3 LYS A 30 4.517 -3.104 4.814 1.00 0.00 H new ATOM 0 HE2 LYS A 30 7.079 -3.083 6.427 1.00 0.00 H new ATOM 0 HE3 LYS A 30 5.534 -3.365 7.205 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 7.034 -5.282 6.097 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 5.354 -5.402 6.311 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 5.987 -4.936 4.806 1.00 0.00 H new ATOM 412 N ASN A 31 4.355 1.169 4.586 1.00 0.00 N ATOM 413 CA ASN A 31 4.767 2.424 5.205 1.00 0.00 C ATOM 414 C ASN A 31 4.955 3.487 4.127 1.00 0.00 C ATOM 415 O ASN A 31 5.871 4.304 4.188 1.00 0.00 O ATOM 416 CB ASN A 31 6.059 2.261 6.019 1.00 0.00 C ATOM 417 CG ASN A 31 5.931 1.244 7.138 1.00 0.00 C ATOM 418 OD1 ASN A 31 5.002 1.292 7.939 1.00 0.00 O ATOM 419 ND2 ASN A 31 6.879 0.321 7.208 1.00 0.00 N ATOM 0 H ASN A 31 3.460 0.815 4.923 1.00 0.00 H new ATOM 0 HA ASN A 31 3.983 2.734 5.896 1.00 0.00 H new ATOM 0 HB2 ASN A 31 6.866 1.959 5.352 1.00 0.00 H new ATOM 0 HB3 ASN A 31 6.339 3.226 6.442 1.00 0.00 H new ATOM 0 HD21 ASN A 31 6.853 -0.382 7.946 1.00 0.00 H new ATOM 0 HD22 ASN A 31 7.635 0.314 6.524 1.00 0.00 H new TER 426 ASN A 31