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= -0.06 (180deg=-0.06) USER MOD Single : A 2 SER OG : rot 180: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+ -159:sc= -0.0846 (180deg=-0.454) USER MOD Single : A 16 TYR OH : rot 180:sc= 0 USER MOD Single : A 17 THR OG1 : rot -160:sc= -0.157 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+ -164:sc= -0.0531 (180deg=-0.387) USER MOD Single : A 25 TYR OH : rot -61:sc= 0.00797 USER MOD Single : A 30 LYS NZ :NH3+ 166:sc= 1.17 (180deg=0.662) USER MOD Single : A 31 ASN : amide:sc= -0.147 X(o=-0.15,f=-0.15) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 4.131 3.402 3.273 1.00 0.00 N ATOM 2 CA GLY A 1 4.309 4.406 2.243 1.00 0.00 C ATOM 3 C GLY A 1 4.929 3.863 0.965 1.00 0.00 C ATOM 4 O GLY A 1 4.596 4.319 -0.129 1.00 0.00 O ATOM 0 H2 GLY A 1 3.705 3.840 4.115 1.00 0.00 H new ATOM 0 HA2 GLY A 1 3.341 4.849 2.008 1.00 0.00 H new ATOM 0 HA3 GLY A 1 4.940 5.206 2.632 1.00 0.00 H new ATOM 8 N SER A 2 5.836 2.902 1.089 1.00 0.00 N ATOM 9 CA SER A 2 6.499 2.335 -0.081 1.00 0.00 C ATOM 10 C SER A 2 5.721 1.147 -0.647 1.00 0.00 C ATOM 11 O SER A 2 5.631 0.092 -0.021 1.00 0.00 O ATOM 12 CB SER A 2 7.926 1.910 0.273 1.00 0.00 C ATOM 13 OG SER A 2 8.642 1.503 -0.883 1.00 0.00 O ATOM 0 H SER A 2 6.128 2.501 1.980 1.00 0.00 H new ATOM 0 HA SER A 2 6.535 3.107 -0.849 1.00 0.00 H new ATOM 0 HB2 SER A 2 8.446 2.739 0.753 1.00 0.00 H new ATOM 0 HB3 SER A 2 7.897 1.092 0.993 1.00 0.00 H new ATOM 0 HG SER A 2 9.551 1.238 -0.629 1.00 0.00 H new ATOM 19 N ILE A 3 5.169 1.323 -1.840 1.00 0.00 N ATOM 20 CA ILE A 3 4.402 0.267 -2.498 1.00 0.00 C ATOM 21 C ILE A 3 5.305 -0.880 -2.981 1.00 0.00 C ATOM 22 O ILE A 3 5.031 -2.040 -2.678 1.00 0.00 O ATOM 23 CB ILE A 3 3.557 0.802 -3.689 1.00 0.00 C ATOM 24 CG1 ILE A 3 2.475 1.778 -3.209 1.00 0.00 C ATOM 25 CG2 ILE A 3 2.913 -0.349 -4.452 1.00 0.00 C ATOM 26 CD1 ILE A 3 2.992 3.161 -2.870 1.00 0.00 C ATOM 0 H ILE A 3 5.237 2.189 -2.375 1.00 0.00 H new ATOM 0 HA ILE A 3 3.719 -0.118 -1.741 1.00 0.00 H new ATOM 0 HB ILE A 3 4.232 1.337 -4.357 1.00 0.00 H new ATOM 0 HG12 ILE A 3 1.713 1.867 -3.983 1.00 0.00 H new ATOM 0 HG13 ILE A 3 1.988 1.359 -2.329 1.00 0.00 H new ATOM 0 HG21 ILE A 3 2.326 0.047 -5.281 1.00 0.00 H new ATOM 0 HG22 ILE A 3 3.690 -1.008 -4.839 1.00 0.00 H new ATOM 0 HG23 ILE A 3 2.262 -0.910 -3.782 1.00 0.00 H new ATOM 0 HD11 ILE A 3 2.164 3.788 -2.540 1.00 0.00 H new ATOM 0 HD12 ILE A 3 3.732 3.088 -2.073 1.00 0.00 H new ATOM 0 HD13 ILE A 3 3.452 3.604 -3.753 1.00 0.00 H new ATOM 38 N PRO A 4 6.389 -0.593 -3.739 1.00 0.00 N ATOM 39 CA PRO A 4 7.292 -1.641 -4.239 1.00 0.00 C ATOM 40 C PRO A 4 7.897 -2.478 -3.115 1.00 0.00 C ATOM 41 O PRO A 4 8.126 -3.673 -3.272 1.00 0.00 O ATOM 42 CB PRO A 4 8.388 -0.864 -4.975 1.00 0.00 C ATOM 43 CG PRO A 4 7.768 0.447 -5.308 1.00 0.00 C ATOM 44 CD PRO A 4 6.821 0.748 -4.183 1.00 0.00 C ATOM 0 HA PRO A 4 6.763 -2.354 -4.872 1.00 0.00 H new ATOM 0 HB2 PRO A 4 9.271 -0.736 -4.348 1.00 0.00 H new ATOM 0 HB3 PRO A 4 8.709 -1.389 -5.874 1.00 0.00 H new ATOM 0 HG2 PRO A 4 8.525 1.226 -5.401 1.00 0.00 H new ATOM 0 HG3 PRO A 4 7.241 0.400 -6.261 1.00 0.00 H new ATOM 0 HD2 PRO A 4 7.311 1.300 -3.381 1.00 0.00 H new ATOM 0 HD3 PRO A 4 5.978 1.353 -4.517 1.00 0.00 H new ATOM 52 N ALA A 5 8.147 -1.841 -1.977 1.00 0.00 N ATOM 53 CA ALA A 5 8.718 -2.531 -0.827 1.00 0.00 C ATOM 54 C ALA A 5 7.643 -3.302 -0.070 1.00 0.00 C ATOM 55 O ALA A 5 7.936 -4.091 0.832 1.00 0.00 O ATOM 56 CB ALA A 5 9.415 -1.544 0.096 1.00 0.00 C ATOM 0 H ALA A 5 7.963 -0.849 -1.826 1.00 0.00 H new ATOM 0 HA ALA A 5 9.457 -3.245 -1.191 1.00 0.00 H new ATOM 0 HB1 ALA A 5 9.835 -2.077 0.949 1.00 0.00 H new ATOM 0 HB2 ALA A 5 10.215 -1.041 -0.447 1.00 0.00 H new ATOM 0 HB3 ALA A 5 8.695 -0.805 0.449 1.00 0.00 H new ATOM 62 N CYS A 6 6.393 -3.056 -0.429 1.00 0.00 N ATOM 63 CA CYS A 6 5.273 -3.716 0.213 1.00 0.00 C ATOM 64 C CYS A 6 5.039 -5.108 -0.349 1.00 0.00 C ATOM 65 O CYS A 6 5.121 -6.096 0.381 1.00 0.00 O ATOM 66 CB CYS A 6 4.003 -2.885 0.062 1.00 0.00 C ATOM 67 SG CYS A 6 2.507 -3.723 0.661 1.00 0.00 S ATOM 0 H CYS A 6 6.130 -2.401 -1.165 1.00 0.00 H new ATOM 0 HA CYS A 6 5.521 -3.813 1.270 1.00 0.00 H new ATOM 0 HB2 CYS A 6 4.126 -1.948 0.605 1.00 0.00 H new ATOM 0 HB3 CYS A 6 3.869 -2.629 -0.989 1.00 0.00 H new ATOM 72 N GLY A 7 4.732 -5.174 -1.644 1.00 0.00 N ATOM 73 CA GLY A 7 4.459 -6.449 -2.276 1.00 0.00 C ATOM 74 C GLY A 7 3.119 -7.009 -1.829 1.00 0.00 C ATOM 75 O GLY A 7 3.004 -8.193 -1.524 1.00 0.00 O ATOM 0 H GLY A 7 4.668 -4.366 -2.263 1.00 0.00 H new ATOM 0 HA2 GLY A 7 4.463 -6.329 -3.359 1.00 0.00 H new ATOM 0 HA3 GLY A 7 5.251 -7.156 -2.031 1.00 0.00 H new ATOM 79 N GLU A 8 2.114 -6.138 -1.778 1.00 0.00 N ATOM 80 CA GLU A 8 0.773 -6.518 -1.348 1.00 0.00 C ATOM 81 C GLU A 8 -0.279 -5.722 -2.118 1.00 0.00 C ATOM 82 O GLU A 8 -0.074 -4.547 -2.444 1.00 0.00 O ATOM 83 CB GLU A 8 0.629 -6.274 0.158 1.00 0.00 C ATOM 84 CG GLU A 8 -0.780 -6.454 0.700 1.00 0.00 C ATOM 85 CD GLU A 8 -1.237 -7.891 0.697 1.00 0.00 C ATOM 86 OE1 GLU A 8 -1.408 -8.462 -0.399 1.00 0.00 O ATOM 87 OE2 GLU A 8 -1.423 -8.447 1.802 1.00 0.00 O ATOM 0 H GLU A 8 2.206 -5.155 -2.032 1.00 0.00 H new ATOM 0 HA GLU A 8 0.619 -7.577 -1.555 1.00 0.00 H new ATOM 0 HB2 GLU A 8 1.297 -6.954 0.688 1.00 0.00 H new ATOM 0 HB3 GLU A 8 0.963 -5.261 0.381 1.00 0.00 H new ATOM 0 HG2 GLU A 8 -0.823 -6.068 1.718 1.00 0.00 H new ATOM 0 HG3 GLU A 8 -1.471 -5.858 0.104 1.00 0.00 H new ATOM 94 N SER A 9 -1.404 -6.359 -2.396 1.00 0.00 N ATOM 95 CA SER A 9 -2.490 -5.716 -3.118 1.00 0.00 C ATOM 96 C SER A 9 -3.747 -5.674 -2.257 1.00 0.00 C ATOM 97 O SER A 9 -4.106 -6.660 -1.616 1.00 0.00 O ATOM 98 CB SER A 9 -2.763 -6.466 -4.421 1.00 0.00 C ATOM 99 OG SER A 9 -1.564 -6.642 -5.157 1.00 0.00 O ATOM 0 H SER A 9 -1.590 -7.326 -2.131 1.00 0.00 H new ATOM 0 HA SER A 9 -2.200 -4.692 -3.354 1.00 0.00 H new ATOM 0 HB2 SER A 9 -3.207 -7.437 -4.202 1.00 0.00 H new ATOM 0 HB3 SER A 9 -3.486 -5.913 -5.020 1.00 0.00 H new ATOM 0 HG SER A 9 -1.758 -7.125 -5.987 1.00 0.00 H new ATOM 105 N CYS A 10 -4.413 -4.531 -2.237 1.00 0.00 N ATOM 106 CA CYS A 10 -5.620 -4.381 -1.448 1.00 0.00 C ATOM 107 C CYS A 10 -6.849 -4.283 -2.336 1.00 0.00 C ATOM 108 O CYS A 10 -6.932 -3.427 -3.211 1.00 0.00 O ATOM 109 CB CYS A 10 -5.514 -3.154 -0.539 1.00 0.00 C ATOM 110 SG CYS A 10 -5.019 -1.611 -1.377 1.00 0.00 S ATOM 0 H CYS A 10 -4.138 -3.698 -2.757 1.00 0.00 H new ATOM 0 HA CYS A 10 -5.728 -5.269 -0.825 1.00 0.00 H new ATOM 0 HB2 CYS A 10 -6.478 -2.994 -0.057 1.00 0.00 H new ATOM 0 HB3 CYS A 10 -4.794 -3.367 0.251 1.00 0.00 H new ATOM 115 N PHE A 11 -7.808 -5.163 -2.104 1.00 0.00 N ATOM 116 CA PHE A 11 -9.036 -5.164 -2.877 1.00 0.00 C ATOM 117 C PHE A 11 -10.191 -4.721 -1.979 1.00 0.00 C ATOM 118 O PHE A 11 -10.032 -3.809 -1.167 1.00 0.00 O ATOM 119 CB PHE A 11 -9.288 -6.557 -3.472 1.00 0.00 C ATOM 120 CG PHE A 11 -10.243 -6.559 -4.636 1.00 0.00 C ATOM 121 CD1 PHE A 11 -10.131 -5.614 -5.645 1.00 0.00 C ATOM 122 CD2 PHE A 11 -11.251 -7.507 -4.721 1.00 0.00 C ATOM 123 CE1 PHE A 11 -11.006 -5.614 -6.714 1.00 0.00 C ATOM 124 CE2 PHE A 11 -12.129 -7.511 -5.788 1.00 0.00 C ATOM 125 CZ PHE A 11 -12.006 -6.565 -6.786 1.00 0.00 C ATOM 0 H PHE A 11 -7.759 -5.886 -1.386 1.00 0.00 H new ATOM 0 HA PHE A 11 -8.953 -4.464 -3.709 1.00 0.00 H new ATOM 0 HB2 PHE A 11 -8.337 -6.981 -3.794 1.00 0.00 H new ATOM 0 HB3 PHE A 11 -9.680 -7.209 -2.692 1.00 0.00 H new ATOM 0 HD1 PHE A 11 -9.350 -4.869 -5.594 1.00 0.00 H new ATOM 0 HD2 PHE A 11 -11.351 -8.251 -3.944 1.00 0.00 H new ATOM 0 HE1 PHE A 11 -10.909 -4.872 -7.492 1.00 0.00 H new ATOM 0 HE2 PHE A 11 -12.911 -8.254 -5.841 1.00 0.00 H new ATOM 0 HZ PHE A 11 -12.690 -6.568 -7.622 1.00 0.00 H new ATOM 135 N LYS A 12 -11.340 -5.370 -2.101 1.00 0.00 N ATOM 136 CA LYS A 12 -12.495 -5.032 -1.281 1.00 0.00 C ATOM 137 C LYS A 12 -12.360 -5.660 0.107 1.00 0.00 C ATOM 138 O LYS A 12 -13.183 -6.474 0.521 1.00 0.00 O ATOM 139 CB LYS A 12 -13.790 -5.490 -1.963 1.00 0.00 C ATOM 140 CG LYS A 12 -15.046 -4.877 -1.360 1.00 0.00 C ATOM 141 CD LYS A 12 -15.005 -3.358 -1.422 1.00 0.00 C ATOM 142 CE LYS A 12 -16.228 -2.738 -0.770 1.00 0.00 C ATOM 143 NZ LYS A 12 -16.171 -1.251 -0.794 1.00 0.00 N ATOM 0 H LYS A 12 -11.498 -6.133 -2.759 1.00 0.00 H new ATOM 0 HA LYS A 12 -12.538 -3.949 -1.166 1.00 0.00 H new ATOM 0 HB2 LYS A 12 -13.743 -5.234 -3.022 1.00 0.00 H new ATOM 0 HB3 LYS A 12 -13.860 -6.576 -1.900 1.00 0.00 H new ATOM 0 HG2 LYS A 12 -15.923 -5.241 -1.894 1.00 0.00 H new ATOM 0 HG3 LYS A 12 -15.148 -5.198 -0.323 1.00 0.00 H new ATOM 0 HD2 LYS A 12 -14.105 -2.997 -0.925 1.00 0.00 H new ATOM 0 HD3 LYS A 12 -14.945 -3.037 -2.462 1.00 0.00 H new ATOM 0 HE2 LYS A 12 -17.126 -3.076 -1.287 1.00 0.00 H new ATOM 0 HE3 LYS A 12 -16.305 -3.083 0.261 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 -17.023 -0.864 -0.340 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 -15.327 -0.928 -0.280 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 -16.123 -0.921 -1.779 1.00 0.00 H new ATOM 157 N GLY A 13 -11.307 -5.279 0.814 1.00 0.00 N ATOM 158 CA GLY A 13 -11.067 -5.808 2.138 1.00 0.00 C ATOM 159 C GLY A 13 -10.006 -5.023 2.879 1.00 0.00 C ATOM 160 O GLY A 13 -10.305 -4.015 3.512 1.00 0.00 O ATOM 0 H GLY A 13 -10.610 -4.608 0.490 1.00 0.00 H new ATOM 0 HA2 GLY A 13 -11.995 -5.791 2.709 1.00 0.00 H new ATOM 0 HA3 GLY A 13 -10.759 -6.851 2.061 1.00 0.00 H new ATOM 164 N LYS A 14 -8.762 -5.484 2.794 1.00 0.00 N ATOM 165 CA LYS A 14 -7.644 -4.820 3.455 1.00 0.00 C ATOM 166 C LYS A 14 -6.335 -5.476 3.036 1.00 0.00 C ATOM 167 O LYS A 14 -6.320 -6.335 2.157 1.00 0.00 O ATOM 168 CB LYS A 14 -7.807 -4.863 4.992 1.00 0.00 C ATOM 169 CG LYS A 14 -7.307 -6.140 5.662 1.00 0.00 C ATOM 170 CD LYS A 14 -8.032 -7.381 5.171 1.00 0.00 C ATOM 171 CE LYS A 14 -9.424 -7.504 5.771 1.00 0.00 C ATOM 172 NZ LYS A 14 -9.381 -7.670 7.250 1.00 0.00 N ATOM 0 H LYS A 14 -8.502 -6.320 2.270 1.00 0.00 H new ATOM 0 HA LYS A 14 -7.630 -3.773 3.151 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -7.275 -4.014 5.422 1.00 0.00 H new ATOM 0 HB3 LYS A 14 -8.862 -4.734 5.233 1.00 0.00 H new ATOM 0 HG2 LYS A 14 -6.239 -6.250 5.474 1.00 0.00 H new ATOM 0 HG3 LYS A 14 -7.434 -6.053 6.741 1.00 0.00 H new ATOM 0 HD2 LYS A 14 -8.107 -7.350 4.084 1.00 0.00 H new ATOM 0 HD3 LYS A 14 -7.448 -8.266 5.425 1.00 0.00 H new ATOM 0 HE2 LYS A 14 -10.006 -6.616 5.523 1.00 0.00 H new ATOM 0 HE3 LYS A 14 -9.937 -8.356 5.325 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 -10.271 -8.096 7.578 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 -8.586 -8.289 7.507 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 -9.256 -6.741 7.700 1.00 0.00 H new ATOM 186 N CYS A 15 -5.257 -5.081 3.687 1.00 0.00 N ATOM 187 CA CYS A 15 -3.939 -5.636 3.411 1.00 0.00 C ATOM 188 C CYS A 15 -3.614 -6.716 4.430 1.00 0.00 C ATOM 189 O CYS A 15 -3.874 -6.543 5.622 1.00 0.00 O ATOM 190 CB CYS A 15 -2.873 -4.539 3.467 1.00 0.00 C ATOM 191 SG CYS A 15 -3.251 -3.080 2.442 1.00 0.00 S ATOM 0 H CYS A 15 -5.266 -4.370 4.419 1.00 0.00 H new ATOM 0 HA CYS A 15 -3.945 -6.068 2.410 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -2.749 -4.220 4.502 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -1.919 -4.958 3.146 1.00 0.00 H new ATOM 196 N TYR A 16 -3.046 -7.817 3.971 1.00 0.00 N ATOM 197 CA TYR A 16 -2.681 -8.906 4.860 1.00 0.00 C ATOM 198 C TYR A 16 -1.235 -8.747 5.300 1.00 0.00 C ATOM 199 O TYR A 16 -0.891 -9.017 6.451 1.00 0.00 O ATOM 200 CB TYR A 16 -2.896 -10.261 4.180 1.00 0.00 C ATOM 201 CG TYR A 16 -4.356 -10.638 4.035 1.00 0.00 C ATOM 202 CD1 TYR A 16 -5.235 -9.841 3.310 1.00 0.00 C ATOM 203 CD2 TYR A 16 -4.858 -11.785 4.638 1.00 0.00 C ATOM 204 CE1 TYR A 16 -6.569 -10.175 3.192 1.00 0.00 C ATOM 205 CE2 TYR A 16 -6.191 -12.126 4.521 1.00 0.00 C ATOM 206 CZ TYR A 16 -7.043 -11.318 3.797 1.00 0.00 C ATOM 207 OH TYR A 16 -8.373 -11.647 3.686 1.00 0.00 O ATOM 0 H TYR A 16 -2.827 -7.981 2.988 1.00 0.00 H new ATOM 0 HA TYR A 16 -3.323 -8.871 5.740 1.00 0.00 H new ATOM 0 HB2 TYR A 16 -2.434 -10.241 3.193 1.00 0.00 H new ATOM 0 HB3 TYR A 16 -2.385 -11.033 4.755 1.00 0.00 H new ATOM 0 HD1 TYR A 16 -4.868 -8.945 2.831 1.00 0.00 H new ATOM 0 HD2 TYR A 16 -4.195 -12.420 5.207 1.00 0.00 H new ATOM 0 HE1 TYR A 16 -7.238 -9.543 2.628 1.00 0.00 H new ATOM 0 HE2 TYR A 16 -6.565 -13.022 4.994 1.00 0.00 H new ATOM 0 HH TYR A 16 -8.545 -12.482 4.169 1.00 0.00 H new ATOM 217 N THR A 17 -0.400 -8.308 4.369 1.00 0.00 N ATOM 218 CA THR A 17 1.015 -8.101 4.632 1.00 0.00 C ATOM 219 C THR A 17 1.232 -7.010 5.691 1.00 0.00 C ATOM 220 O THR A 17 0.906 -5.829 5.483 1.00 0.00 O ATOM 221 CB THR A 17 1.756 -7.726 3.335 1.00 0.00 C ATOM 222 OG1 THR A 17 1.521 -8.732 2.342 1.00 0.00 O ATOM 223 CG2 THR A 17 3.253 -7.590 3.574 1.00 0.00 C ATOM 0 H THR A 17 -0.684 -8.086 3.415 1.00 0.00 H new ATOM 0 HA THR A 17 1.420 -9.037 5.017 1.00 0.00 H new ATOM 0 HB THR A 17 1.376 -6.764 2.991 1.00 0.00 H new ATOM 0 HG1 THR A 17 2.215 -8.679 1.652 1.00 0.00 H new ATOM 0 HG21 THR A 17 3.748 -7.325 2.640 1.00 0.00 H new ATOM 0 HG22 THR A 17 3.434 -6.811 4.314 1.00 0.00 H new ATOM 0 HG23 THR A 17 3.651 -8.537 3.939 1.00 0.00 H new ATOM 231 N PRO A 18 1.793 -7.403 6.851 1.00 0.00 N ATOM 232 CA PRO A 18 2.058 -6.486 7.961 1.00 0.00 C ATOM 233 C PRO A 18 2.895 -5.288 7.537 1.00 0.00 C ATOM 234 O PRO A 18 3.881 -5.424 6.807 1.00 0.00 O ATOM 235 CB PRO A 18 2.827 -7.343 8.968 1.00 0.00 C ATOM 236 CG PRO A 18 2.441 -8.745 8.649 1.00 0.00 C ATOM 237 CD PRO A 18 2.206 -8.782 7.166 1.00 0.00 C ATOM 0 HA PRO A 18 1.136 -6.064 8.361 1.00 0.00 H new ATOM 0 HB2 PRO A 18 3.903 -7.197 8.871 1.00 0.00 H new ATOM 0 HB3 PRO A 18 2.561 -7.083 9.993 1.00 0.00 H new ATOM 0 HG2 PRO A 18 3.228 -9.442 8.937 1.00 0.00 H new ATOM 0 HG3 PRO A 18 1.543 -9.036 9.194 1.00 0.00 H new ATOM 0 HD2 PRO A 18 3.108 -9.065 6.623 1.00 0.00 H new ATOM 0 HD3 PRO A 18 1.434 -9.504 6.899 1.00 0.00 H new ATOM 245 N GLY A 19 2.491 -4.114 7.995 1.00 0.00 N ATOM 246 CA GLY A 19 3.203 -2.905 7.656 1.00 0.00 C ATOM 247 C GLY A 19 2.609 -2.202 6.454 1.00 0.00 C ATOM 248 O GLY A 19 2.844 -1.014 6.247 1.00 0.00 O ATOM 0 H GLY A 19 1.679 -3.979 8.598 1.00 0.00 H new ATOM 0 HA2 GLY A 19 3.192 -2.229 8.511 1.00 0.00 H new ATOM 0 HA3 GLY A 19 4.247 -3.146 7.453 1.00 0.00 H new ATOM 252 N CYS A 20 1.847 -2.927 5.646 1.00 0.00 N ATOM 253 CA CYS A 20 1.248 -2.325 4.468 1.00 0.00 C ATOM 254 C CYS A 20 -0.139 -1.770 4.747 1.00 0.00 C ATOM 255 O CYS A 20 -0.904 -2.313 5.544 1.00 0.00 O ATOM 256 CB CYS A 20 1.162 -3.313 3.319 1.00 0.00 C ATOM 257 SG CYS A 20 2.766 -3.861 2.666 1.00 0.00 S ATOM 0 H CYS A 20 1.633 -3.915 5.782 1.00 0.00 H new ATOM 0 HA CYS A 20 1.904 -1.500 4.188 1.00 0.00 H new ATOM 0 HB2 CYS A 20 0.603 -4.188 3.651 1.00 0.00 H new ATOM 0 HB3 CYS A 20 0.592 -2.858 2.509 1.00 0.00 H new ATOM 262 N SER A 21 -0.453 -0.691 4.057 1.00 0.00 N ATOM 263 CA SER A 21 -1.741 -0.031 4.169 1.00 0.00 C ATOM 264 C SER A 21 -2.240 0.312 2.770 1.00 0.00 C ATOM 265 O SER A 21 -1.437 0.615 1.888 1.00 0.00 O ATOM 266 CB SER A 21 -1.614 1.232 5.020 1.00 0.00 C ATOM 267 OG SER A 21 -1.064 0.930 6.289 1.00 0.00 O ATOM 0 H SER A 21 0.183 -0.243 3.397 1.00 0.00 H new ATOM 0 HA SER A 21 -2.456 -0.694 4.656 1.00 0.00 H new ATOM 0 HB2 SER A 21 -0.983 1.959 4.509 1.00 0.00 H new ATOM 0 HB3 SER A 21 -2.594 1.693 5.144 1.00 0.00 H new ATOM 0 HG SER A 21 -0.990 1.752 6.817 1.00 0.00 H new ATOM 273 N CYS A 22 -3.548 0.241 2.558 1.00 0.00 N ATOM 274 CA CYS A 22 -4.133 0.532 1.248 1.00 0.00 C ATOM 275 C CYS A 22 -4.139 2.039 0.978 1.00 0.00 C ATOM 276 O CYS A 22 -5.191 2.652 0.811 1.00 0.00 O ATOM 277 CB CYS A 22 -5.553 -0.036 1.166 1.00 0.00 C ATOM 278 SG CYS A 22 -6.204 -0.195 -0.529 1.00 0.00 S ATOM 0 H CYS A 22 -4.227 -0.015 3.274 1.00 0.00 H new ATOM 0 HA CYS A 22 -3.521 0.055 0.483 1.00 0.00 H new ATOM 0 HB2 CYS A 22 -5.567 -1.017 1.641 1.00 0.00 H new ATOM 0 HB3 CYS A 22 -6.222 0.605 1.740 1.00 0.00 H new ATOM 283 N SER A 23 -2.951 2.626 0.962 1.00 0.00 N ATOM 284 CA SER A 23 -2.789 4.052 0.738 1.00 0.00 C ATOM 285 C SER A 23 -2.969 4.406 -0.737 1.00 0.00 C ATOM 286 O SER A 23 -3.170 5.571 -1.085 1.00 0.00 O ATOM 287 CB SER A 23 -1.405 4.491 1.219 1.00 0.00 C ATOM 288 OG SER A 23 -1.157 4.022 2.536 1.00 0.00 O ATOM 0 H SER A 23 -2.074 2.126 1.104 1.00 0.00 H new ATOM 0 HA SER A 23 -3.558 4.579 1.303 1.00 0.00 H new ATOM 0 HB2 SER A 23 -0.641 4.108 0.542 1.00 0.00 H new ATOM 0 HB3 SER A 23 -1.335 5.579 1.196 1.00 0.00 H new ATOM 0 HG SER A 23 -0.266 4.312 2.824 1.00 0.00 H new ATOM 294 N LYS A 24 -2.878 3.402 -1.606 1.00 0.00 N ATOM 295 CA LYS A 24 -3.019 3.618 -3.040 1.00 0.00 C ATOM 296 C LYS A 24 -3.784 2.471 -3.685 1.00 0.00 C ATOM 297 O LYS A 24 -3.212 1.682 -4.434 1.00 0.00 O ATOM 298 CB LYS A 24 -1.649 3.775 -3.707 1.00 0.00 C ATOM 299 CG LYS A 24 -0.812 4.902 -3.123 1.00 0.00 C ATOM 300 CD LYS A 24 0.327 5.298 -4.046 1.00 0.00 C ATOM 301 CE LYS A 24 1.136 6.445 -3.460 1.00 0.00 C ATOM 302 NZ LYS A 24 0.287 7.636 -3.174 1.00 0.00 N ATOM 0 H LYS A 24 -2.707 2.432 -1.340 1.00 0.00 H new ATOM 0 HA LYS A 24 -3.582 4.540 -3.184 1.00 0.00 H new ATOM 0 HB2 LYS A 24 -1.099 2.839 -3.612 1.00 0.00 H new ATOM 0 HB3 LYS A 24 -1.792 3.954 -4.773 1.00 0.00 H new ATOM 0 HG2 LYS A 24 -1.448 5.768 -2.938 1.00 0.00 H new ATOM 0 HG3 LYS A 24 -0.408 4.592 -2.159 1.00 0.00 H new ATOM 0 HD2 LYS A 24 0.977 4.440 -4.214 1.00 0.00 H new ATOM 0 HD3 LYS A 24 -0.073 5.590 -5.017 1.00 0.00 H new ATOM 0 HE2 LYS A 24 1.620 6.115 -2.541 1.00 0.00 H new ATOM 0 HE3 LYS A 24 1.928 6.723 -4.155 1.00 0.00 H new ATOM 0 HZ1 LYS A 24 0.893 8.470 -3.038 1.00 0.00 H new ATOM 0 HZ2 LYS A 24 -0.357 7.803 -3.973 1.00 0.00 H new ATOM 0 HZ3 LYS A 24 -0.268 7.467 -2.311 1.00 0.00 H new ATOM 316 N TYR A 25 -5.075 2.397 -3.376 1.00 0.00 N ATOM 317 CA TYR A 25 -5.968 1.361 -3.905 1.00 0.00 C ATOM 318 C TYR A 25 -5.785 1.204 -5.420 1.00 0.00 C ATOM 319 O TYR A 25 -5.687 2.198 -6.141 1.00 0.00 O ATOM 320 CB TYR A 25 -7.420 1.746 -3.589 1.00 0.00 C ATOM 321 CG TYR A 25 -8.446 0.673 -3.897 1.00 0.00 C ATOM 322 CD1 TYR A 25 -8.491 -0.505 -3.163 1.00 0.00 C ATOM 323 CD2 TYR A 25 -9.373 0.844 -4.918 1.00 0.00 C ATOM 324 CE1 TYR A 25 -9.429 -1.481 -3.437 1.00 0.00 C ATOM 325 CE2 TYR A 25 -10.315 -0.128 -5.197 1.00 0.00 C ATOM 326 CZ TYR A 25 -10.338 -1.289 -4.454 1.00 0.00 C ATOM 327 OH TYR A 25 -11.276 -2.260 -4.728 1.00 0.00 O ATOM 0 H TYR A 25 -5.537 3.055 -2.749 1.00 0.00 H new ATOM 0 HA TYR A 25 -5.725 0.408 -3.436 1.00 0.00 H new ATOM 0 HB2 TYR A 25 -7.491 2.003 -2.532 1.00 0.00 H new ATOM 0 HB3 TYR A 25 -7.674 2.644 -4.153 1.00 0.00 H new ATOM 0 HD1 TYR A 25 -7.781 -0.661 -2.365 1.00 0.00 H new ATOM 0 HD2 TYR A 25 -9.357 1.752 -5.503 1.00 0.00 H new ATOM 0 HE1 TYR A 25 -9.450 -2.391 -2.856 1.00 0.00 H new ATOM 0 HE2 TYR A 25 -11.029 0.021 -5.993 1.00 0.00 H new ATOM 0 HH TYR A 25 -10.822 -3.089 -4.988 1.00 0.00 H new ATOM 337 N PRO A 26 -5.718 -0.041 -5.926 1.00 0.00 N ATOM 338 CA PRO A 26 -5.828 -1.257 -5.126 1.00 0.00 C ATOM 339 C PRO A 26 -4.477 -1.851 -4.709 1.00 0.00 C ATOM 340 O PRO A 26 -4.298 -3.070 -4.711 1.00 0.00 O ATOM 341 CB PRO A 26 -6.542 -2.194 -6.098 1.00 0.00 C ATOM 342 CG PRO A 26 -6.058 -1.787 -7.456 1.00 0.00 C ATOM 343 CD PRO A 26 -5.548 -0.366 -7.347 1.00 0.00 C ATOM 0 HA PRO A 26 -6.336 -1.083 -4.178 1.00 0.00 H new ATOM 0 HB2 PRO A 26 -6.302 -3.237 -5.890 1.00 0.00 H new ATOM 0 HB3 PRO A 26 -7.625 -2.094 -6.019 1.00 0.00 H new ATOM 0 HG2 PRO A 26 -5.266 -2.454 -7.797 1.00 0.00 H new ATOM 0 HG3 PRO A 26 -6.865 -1.850 -8.186 1.00 0.00 H new ATOM 0 HD2 PRO A 26 -4.504 -0.291 -7.652 1.00 0.00 H new ATOM 0 HD3 PRO A 26 -6.116 0.313 -7.983 1.00 0.00 H new ATOM 351 N LEU A 27 -3.528 -1.000 -4.355 1.00 0.00 N ATOM 352 CA LEU A 27 -2.214 -1.465 -3.942 1.00 0.00 C ATOM 353 C LEU A 27 -1.865 -1.004 -2.540 1.00 0.00 C ATOM 354 O LEU A 27 -2.086 0.150 -2.162 1.00 0.00 O ATOM 355 CB LEU A 27 -1.152 -0.992 -4.925 1.00 0.00 C ATOM 356 CG LEU A 27 -1.250 -1.645 -6.292 1.00 0.00 C ATOM 357 CD1 LEU A 27 -0.497 -0.834 -7.334 1.00 0.00 C ATOM 358 CD2 LEU A 27 -0.721 -3.070 -6.240 1.00 0.00 C ATOM 0 H LEU A 27 -3.642 0.014 -4.345 1.00 0.00 H new ATOM 0 HA LEU A 27 -2.242 -2.555 -3.936 1.00 0.00 H new ATOM 0 HB2 LEU A 27 -1.234 0.089 -5.042 1.00 0.00 H new ATOM 0 HB3 LEU A 27 -0.166 -1.194 -4.506 1.00 0.00 H new ATOM 0 HG LEU A 27 -2.301 -1.676 -6.580 1.00 0.00 H new ATOM 0 HD11 LEU A 27 -0.581 -1.321 -8.305 1.00 0.00 H new ATOM 0 HD12 LEU A 27 -0.923 0.168 -7.393 1.00 0.00 H new ATOM 0 HD13 LEU A 27 0.554 -0.766 -7.052 1.00 0.00 H new ATOM 0 HD21 LEU A 27 -0.799 -3.523 -7.228 1.00 0.00 H new ATOM 0 HD22 LEU A 27 0.323 -3.059 -5.927 1.00 0.00 H new ATOM 0 HD23 LEU A 27 -1.308 -3.650 -5.528 1.00 0.00 H new ATOM 370 N CYS A 28 -1.308 -1.920 -1.778 1.00 0.00 N ATOM 371 CA CYS A 28 -0.904 -1.637 -0.415 1.00 0.00 C ATOM 372 C CYS A 28 0.512 -1.077 -0.383 1.00 0.00 C ATOM 373 O CYS A 28 1.380 -1.500 -1.147 1.00 0.00 O ATOM 374 CB CYS A 28 -0.969 -2.900 0.440 1.00 0.00 C ATOM 375 SG CYS A 28 -2.632 -3.618 0.586 1.00 0.00 S ATOM 0 H CYS A 28 -1.123 -2.876 -2.081 1.00 0.00 H new ATOM 0 HA CYS A 28 -1.592 -0.896 -0.009 1.00 0.00 H new ATOM 0 HB2 CYS A 28 -0.299 -3.647 0.015 1.00 0.00 H new ATOM 0 HB3 CYS A 28 -0.597 -2.669 1.438 1.00 0.00 H new ATOM 380 N ALA A 29 0.736 -0.122 0.502 1.00 0.00 N ATOM 381 CA ALA A 29 2.036 0.497 0.648 1.00 0.00 C ATOM 382 C ALA A 29 2.662 0.103 1.979 1.00 0.00 C ATOM 383 O ALA A 29 2.028 0.222 3.025 1.00 0.00 O ATOM 384 CB ALA A 29 1.910 2.009 0.547 1.00 0.00 C ATOM 0 H ALA A 29 0.024 0.243 1.135 1.00 0.00 H new ATOM 0 HA ALA A 29 2.684 0.147 -0.156 1.00 0.00 H new ATOM 0 HB1 ALA A 29 2.894 2.464 0.658 1.00 0.00 H new ATOM 0 HB2 ALA A 29 1.495 2.275 -0.425 1.00 0.00 H new ATOM 0 HB3 ALA A 29 1.251 2.373 1.335 1.00 0.00 H new ATOM 390 N LYS A 30 3.908 -0.349 1.932 1.00 0.00 N ATOM 391 CA LYS A 30 4.639 -0.744 3.128 1.00 0.00 C ATOM 392 C LYS A 30 5.142 0.507 3.816 1.00 0.00 C ATOM 393 O LYS A 30 6.253 0.974 3.548 1.00 0.00 O ATOM 394 CB LYS A 30 5.804 -1.669 2.755 1.00 0.00 C ATOM 395 CG LYS A 30 6.631 -2.173 3.934 1.00 0.00 C ATOM 396 CD LYS A 30 5.932 -3.292 4.693 1.00 0.00 C ATOM 397 CE LYS A 30 5.673 -4.508 3.809 1.00 0.00 C ATOM 398 NZ LYS A 30 6.920 -5.058 3.208 1.00 0.00 N ATOM 0 H LYS A 30 4.439 -0.452 1.067 1.00 0.00 H new ATOM 0 HA LYS A 30 3.984 -1.293 3.805 1.00 0.00 H new ATOM 0 HB2 LYS A 30 5.407 -2.529 2.215 1.00 0.00 H new ATOM 0 HB3 LYS A 30 6.464 -1.139 2.068 1.00 0.00 H new ATOM 0 HG2 LYS A 30 7.596 -2.529 3.572 1.00 0.00 H new ATOM 0 HG3 LYS A 30 6.832 -1.345 4.614 1.00 0.00 H new ATOM 0 HD2 LYS A 30 6.543 -3.588 5.546 1.00 0.00 H new ATOM 0 HD3 LYS A 30 4.986 -2.925 5.090 1.00 0.00 H new ATOM 0 HE2 LYS A 30 5.186 -5.284 4.399 1.00 0.00 H new ATOM 0 HE3 LYS A 30 4.982 -4.232 3.013 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 6.730 -6.003 2.819 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 7.245 -4.429 2.446 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 7.657 -5.126 3.939 1.00 0.00 H new ATOM 412 N ASN A 31 4.289 1.066 4.661 1.00 0.00 N ATOM 413 CA ASN A 31 4.586 2.297 5.377 1.00 0.00 C ATOM 414 C ASN A 31 4.880 3.412 4.372 1.00 0.00 C ATOM 415 O ASN A 31 5.756 4.252 4.575 1.00 0.00 O ATOM 416 CB ASN A 31 5.760 2.100 6.350 1.00 0.00 C ATOM 417 CG ASN A 31 5.913 3.249 7.331 1.00 0.00 C ATOM 418 OD1 ASN A 31 5.006 3.545 8.106 1.00 0.00 O ATOM 419 ND2 ASN A 31 7.064 3.903 7.306 1.00 0.00 N ATOM 0 H ASN A 31 3.369 0.678 4.870 1.00 0.00 H new ATOM 0 HA ASN A 31 3.718 2.580 5.973 1.00 0.00 H new ATOM 0 HB2 ASN A 31 5.615 1.173 6.904 1.00 0.00 H new ATOM 0 HB3 ASN A 31 6.683 1.990 5.781 1.00 0.00 H new ATOM 0 HD21 ASN A 31 7.222 4.682 7.945 1.00 0.00 H new ATOM 0 HD22 ASN A 31 7.793 3.627 6.648 1.00 0.00 H new