USER MOD reduce.3.24.130724 H: found=0, std=0, add=467, rem=0, adj=12 USER MOD reduce.3.24.130724 removed 468 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 Set 1.1: A 37 HIS : no HD1:sc= 0.455 K(o=1.7,f=-4.9!) USER MOD Set 1.2: A 38 GLN : amide:sc= 0.00246 X(o=1.7,f=1.6) USER MOD Set 1.3: A 39 THR OG1 : rot -71:sc= 1.28 USER MOD Set 2.1: A 26 ASN : amide:sc= 0.835 K(o=2.1,f=-8.4!) USER MOD Set 2.2: A 31 LYS NZ :NH3+ -176:sc= 1.28 (180deg=0) USER MOD Set 3.1: A 17 ASN :FLIP amide:sc= 0.0503 F(o=-0.65,f=0.05) USER MOD Set 3.2: A 20 ASN :FLIP amide:sc= 0 X(o=0.02,f=0.05) USER MOD Single : A 7 THR OG1 : rot 180:sc= 0 USER MOD Single : A 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 12 THR OG1 : rot 180:sc= 0 USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 22 TYR OH : rot 180:sc= 0 USER MOD Single : A 28 ASN : amide:sc= 0.555 K(o=0.56,f=-5.7!) USER MOD Single : A 30 THR OG1 : rot -33:sc= 0.595 USER MOD Single : A 42 LYS NZ :NH3+ 165:sc= -0.0356 (180deg=-0.261) USER MOD Single : A 58 THR OG1 : rot 180:sc= 0 USER MOD Single : A 68 LYS NZ :NH3+ -153:sc= 1.22 (180deg=1.13) USER MOD Single : A 74 ASN : amide:sc= 0.905 K(o=0.91,f=-0.4) USER MOD Single : A 76 THR OG1 : rot 130:sc= 0.257 USER MOD ----------------------------------------------------------------- ATOM 64 N VAL A 4 5.778 -15.595 0.436 1.00 0.00 N ATOM 65 CA VAL A 4 4.882 -14.500 0.226 1.00 0.00 C ATOM 66 C VAL A 4 3.459 -14.941 0.157 1.00 0.00 C ATOM 67 O VAL A 4 3.183 -16.133 0.029 1.00 0.00 O ATOM 68 CB VAL A 4 5.254 -13.721 -1.001 1.00 0.00 C ATOM 69 CG1 VAL A 4 6.761 -13.412 -0.995 1.00 0.00 C ATOM 70 CG2 VAL A 4 4.907 -14.453 -2.307 1.00 0.00 C ATOM 0 HA VAL A 4 4.978 -13.845 1.092 1.00 0.00 H new ATOM 0 HB VAL A 4 4.669 -12.802 -0.969 1.00 0.00 H new ATOM 0 HG11 VAL A 4 7.020 -12.846 -1.890 1.00 0.00 H new ATOM 0 HG12 VAL A 4 7.009 -12.825 -0.111 1.00 0.00 H new ATOM 0 HG13 VAL A 4 7.324 -14.345 -0.980 1.00 0.00 H new ATOM 0 HG21 VAL A 4 5.200 -13.838 -3.158 1.00 0.00 H new ATOM 0 HG22 VAL A 4 5.440 -15.403 -2.345 1.00 0.00 H new ATOM 0 HG23 VAL A 4 3.834 -14.638 -2.346 1.00 0.00 H new ATOM 80 N ILE A 5 2.478 -14.025 0.227 1.00 0.00 N ATOM 81 CA ILE A 5 1.108 -14.432 0.152 1.00 0.00 C ATOM 82 C ILE A 5 0.672 -14.393 -1.272 1.00 0.00 C ATOM 83 O ILE A 5 0.309 -15.413 -1.856 1.00 0.00 O ATOM 84 CB ILE A 5 0.230 -13.627 1.062 1.00 0.00 C ATOM 85 CG1 ILE A 5 0.628 -13.877 2.527 1.00 0.00 C ATOM 86 CG2 ILE A 5 -1.244 -14.023 0.869 1.00 0.00 C ATOM 87 CD1 ILE A 5 1.674 -12.905 3.071 1.00 0.00 C ATOM 0 H ILE A 5 2.627 -13.022 0.333 1.00 0.00 H new ATOM 0 HA ILE A 5 1.013 -15.457 0.510 1.00 0.00 H new ATOM 0 HB ILE A 5 0.355 -12.572 0.820 1.00 0.00 H new ATOM 0 HG12 ILE A 5 -0.265 -13.816 3.149 1.00 0.00 H new ATOM 0 HG13 ILE A 5 1.012 -14.893 2.618 1.00 0.00 H new ATOM 0 HG21 ILE A 5 -1.870 -13.431 1.536 1.00 0.00 H new ATOM 0 HG22 ILE A 5 -1.538 -13.838 -0.164 1.00 0.00 H new ATOM 0 HG23 ILE A 5 -1.369 -15.081 1.098 1.00 0.00 H new ATOM 0 HD11 ILE A 5 1.896 -13.153 4.109 1.00 0.00 H new ATOM 0 HD12 ILE A 5 2.585 -12.981 2.477 1.00 0.00 H new ATOM 0 HD13 ILE A 5 1.288 -11.887 3.016 1.00 0.00 H new ATOM 99 N ALA A 6 0.710 -13.200 -1.892 1.00 0.00 N ATOM 100 CA ALA A 6 0.197 -13.074 -3.221 1.00 0.00 C ATOM 101 C ALA A 6 0.603 -11.828 -3.932 1.00 0.00 C ATOM 102 O ALA A 6 1.150 -10.895 -3.346 1.00 0.00 O ATOM 103 CB ALA A 6 -1.340 -13.085 -3.164 1.00 0.00 C ATOM 0 H ALA A 6 1.086 -12.343 -1.486 1.00 0.00 H new ATOM 0 HA ALA A 6 0.615 -13.914 -3.776 1.00 0.00 H new ATOM 0 HB1 ALA A 6 -1.742 -12.989 -4.173 1.00 0.00 H new ATOM 0 HB2 ALA A 6 -1.681 -14.022 -2.725 1.00 0.00 H new ATOM 0 HB3 ALA A 6 -1.687 -12.251 -2.554 1.00 0.00 H new ATOM 109 N THR A 7 0.252 -11.753 -5.228 1.00 0.00 N ATOM 110 CA THR A 7 0.287 -10.608 -6.084 1.00 0.00 C ATOM 111 C THR A 7 -1.103 -10.162 -6.386 1.00 0.00 C ATOM 112 O THR A 7 -2.061 -10.920 -6.240 1.00 0.00 O ATOM 113 CB THR A 7 0.990 -10.856 -7.385 1.00 0.00 C ATOM 114 OG1 THR A 7 0.414 -11.906 -8.149 1.00 0.00 O ATOM 115 CG2 THR A 7 2.449 -11.268 -7.126 1.00 0.00 C ATOM 0 H THR A 7 -0.090 -12.577 -5.723 1.00 0.00 H new ATOM 0 HA THR A 7 0.846 -9.844 -5.544 1.00 0.00 H new ATOM 0 HB THR A 7 0.907 -9.921 -7.939 1.00 0.00 H new ATOM 0 HG1 THR A 7 0.915 -12.016 -8.984 1.00 0.00 H new ATOM 0 HG21 THR A 7 2.951 -11.446 -8.077 1.00 0.00 H new ATOM 0 HG22 THR A 7 2.962 -10.471 -6.588 1.00 0.00 H new ATOM 0 HG23 THR A 7 2.469 -12.180 -6.529 1.00 0.00 H new ATOM 123 N LYS A 8 -1.272 -8.900 -6.820 1.00 0.00 N ATOM 124 CA LYS A 8 -2.509 -8.340 -7.267 1.00 0.00 C ATOM 125 C LYS A 8 -3.627 -8.321 -6.282 1.00 0.00 C ATOM 126 O LYS A 8 -4.743 -8.749 -6.570 1.00 0.00 O ATOM 127 CB LYS A 8 -2.990 -8.989 -8.576 1.00 0.00 C ATOM 128 CG LYS A 8 -1.949 -9.148 -9.687 1.00 0.00 C ATOM 129 CD LYS A 8 -2.630 -9.605 -10.978 1.00 0.00 C ATOM 130 CE LYS A 8 -1.684 -9.984 -12.121 1.00 0.00 C ATOM 131 NZ LYS A 8 -2.472 -10.311 -13.331 1.00 0.00 N ATOM 0 H LYS A 8 -0.501 -8.233 -6.861 1.00 0.00 H new ATOM 0 HA LYS A 8 -2.251 -7.293 -7.427 1.00 0.00 H new ATOM 0 HB2 LYS A 8 -3.389 -9.975 -8.340 1.00 0.00 H new ATOM 0 HB3 LYS A 8 -3.817 -8.395 -8.967 1.00 0.00 H new ATOM 0 HG2 LYS A 8 -1.434 -8.202 -9.853 1.00 0.00 H new ATOM 0 HG3 LYS A 8 -1.193 -9.874 -9.388 1.00 0.00 H new ATOM 0 HD2 LYS A 8 -3.261 -10.464 -10.751 1.00 0.00 H new ATOM 0 HD3 LYS A 8 -3.289 -8.808 -11.323 1.00 0.00 H new ATOM 0 HE2 LYS A 8 -1.002 -9.160 -12.331 1.00 0.00 H new ATOM 0 HE3 LYS A 8 -1.072 -10.838 -11.832 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 -1.828 -10.568 -14.106 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 -3.105 -11.111 -13.127 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 -3.038 -9.484 -13.611 1.00 0.00 H new ATOM 145 N VAL A 9 -3.389 -7.828 -5.053 1.00 0.00 N ATOM 146 CA VAL A 9 -4.233 -7.967 -3.907 1.00 0.00 C ATOM 147 C VAL A 9 -4.845 -6.647 -3.583 1.00 0.00 C ATOM 148 O VAL A 9 -4.206 -5.607 -3.737 1.00 0.00 O ATOM 149 CB VAL A 9 -3.450 -8.441 -2.719 1.00 0.00 C ATOM 150 CG1 VAL A 9 -4.383 -8.959 -1.612 1.00 0.00 C ATOM 151 CG2 VAL A 9 -2.486 -9.571 -3.118 1.00 0.00 C ATOM 0 H VAL A 9 -2.545 -7.294 -4.847 1.00 0.00 H new ATOM 0 HA VAL A 9 -5.006 -8.701 -4.136 1.00 0.00 H new ATOM 0 HB VAL A 9 -2.883 -7.588 -2.345 1.00 0.00 H new ATOM 0 HG11 VAL A 9 -3.788 -9.296 -0.763 1.00 0.00 H new ATOM 0 HG12 VAL A 9 -5.049 -8.157 -1.293 1.00 0.00 H new ATOM 0 HG13 VAL A 9 -4.974 -9.791 -1.994 1.00 0.00 H new ATOM 0 HG21 VAL A 9 -1.928 -9.900 -2.241 1.00 0.00 H new ATOM 0 HG22 VAL A 9 -3.055 -10.409 -3.522 1.00 0.00 H new ATOM 0 HG23 VAL A 9 -1.791 -9.206 -3.874 1.00 0.00 H new ATOM 161 N LEU A 10 -6.109 -6.626 -3.123 1.00 0.00 N ATOM 162 CA LEU A 10 -6.821 -5.432 -2.788 1.00 0.00 C ATOM 163 C LEU A 10 -6.943 -5.300 -1.309 1.00 0.00 C ATOM 164 O LEU A 10 -7.000 -6.278 -0.566 1.00 0.00 O ATOM 165 CB LEU A 10 -8.226 -5.432 -3.413 1.00 0.00 C ATOM 166 CG LEU A 10 -8.322 -5.122 -4.918 1.00 0.00 C ATOM 167 CD1 LEU A 10 -7.877 -3.681 -5.223 1.00 0.00 C ATOM 168 CD2 LEU A 10 -7.572 -6.113 -5.824 1.00 0.00 C ATOM 0 H LEU A 10 -6.656 -7.474 -2.979 1.00 0.00 H new ATOM 0 HA LEU A 10 -6.258 -4.588 -3.186 1.00 0.00 H new ATOM 0 HB2 LEU A 10 -8.674 -6.411 -3.240 1.00 0.00 H new ATOM 0 HB3 LEU A 10 -8.835 -4.703 -2.878 1.00 0.00 H new ATOM 0 HG LEU A 10 -9.379 -5.236 -5.158 1.00 0.00 H new ATOM 0 HD11 LEU A 10 -7.957 -3.495 -6.294 1.00 0.00 H new ATOM 0 HD12 LEU A 10 -8.516 -2.981 -4.684 1.00 0.00 H new ATOM 0 HD13 LEU A 10 -6.843 -3.545 -4.907 1.00 0.00 H new ATOM 0 HD21 LEU A 10 -7.694 -5.817 -6.866 1.00 0.00 H new ATOM 0 HD22 LEU A 10 -6.513 -6.110 -5.568 1.00 0.00 H new ATOM 0 HD23 LEU A 10 -7.977 -7.115 -5.681 1.00 0.00 H new ATOM 180 N GLY A 11 -6.994 -4.056 -0.799 1.00 0.00 N ATOM 181 CA GLY A 11 -7.167 -3.808 0.599 1.00 0.00 C ATOM 182 C GLY A 11 -7.149 -2.349 0.898 1.00 0.00 C ATOM 183 O GLY A 11 -7.173 -1.526 -0.015 1.00 0.00 O ATOM 0 H GLY A 11 -6.914 -3.211 -1.365 1.00 0.00 H new ATOM 0 HA2 GLY A 11 -8.112 -4.238 0.932 1.00 0.00 H new ATOM 0 HA3 GLY A 11 -6.375 -4.306 1.159 1.00 0.00 H new ATOM 187 N THR A 12 -7.033 -1.973 2.185 1.00 0.00 N ATOM 188 CA THR A 12 -7.333 -0.641 2.609 1.00 0.00 C ATOM 189 C THR A 12 -6.101 0.008 3.141 1.00 0.00 C ATOM 190 O THR A 12 -5.481 -0.466 4.091 1.00 0.00 O ATOM 191 CB THR A 12 -8.303 -0.575 3.750 1.00 0.00 C ATOM 192 OG1 THR A 12 -9.486 -1.316 3.487 1.00 0.00 O ATOM 193 CG2 THR A 12 -8.761 0.872 4.004 1.00 0.00 C ATOM 0 H THR A 12 -6.730 -2.595 2.934 1.00 0.00 H new ATOM 0 HA THR A 12 -7.751 -0.155 1.727 1.00 0.00 H new ATOM 0 HB THR A 12 -7.772 -0.987 4.608 1.00 0.00 H new ATOM 0 HG1 THR A 12 -10.091 -1.249 4.255 1.00 0.00 H new ATOM 0 HG21 THR A 12 -9.464 0.890 4.837 1.00 0.00 H new ATOM 0 HG22 THR A 12 -7.896 1.490 4.245 1.00 0.00 H new ATOM 0 HG23 THR A 12 -9.248 1.262 3.110 1.00 0.00 H new ATOM 201 N VAL A 13 -5.686 1.138 2.540 1.00 0.00 N ATOM 202 CA VAL A 13 -4.524 1.867 2.941 1.00 0.00 C ATOM 203 C VAL A 13 -4.868 2.850 4.007 1.00 0.00 C ATOM 204 O VAL A 13 -5.827 3.611 3.883 1.00 0.00 O ATOM 205 CB VAL A 13 -3.885 2.572 1.782 1.00 0.00 C ATOM 206 CG1 VAL A 13 -2.608 3.320 2.200 1.00 0.00 C ATOM 207 CG2 VAL A 13 -3.525 1.545 0.695 1.00 0.00 C ATOM 0 H VAL A 13 -6.176 1.557 1.749 1.00 0.00 H new ATOM 0 HA VAL A 13 -3.806 1.147 3.334 1.00 0.00 H new ATOM 0 HB VAL A 13 -4.600 3.302 1.403 1.00 0.00 H new ATOM 0 HG11 VAL A 13 -2.176 3.817 1.331 1.00 0.00 H new ATOM 0 HG12 VAL A 13 -2.854 4.063 2.958 1.00 0.00 H new ATOM 0 HG13 VAL A 13 -1.888 2.611 2.607 1.00 0.00 H new ATOM 0 HG21 VAL A 13 -3.060 2.056 -0.148 1.00 0.00 H new ATOM 0 HG22 VAL A 13 -2.829 0.812 1.103 1.00 0.00 H new ATOM 0 HG23 VAL A 13 -4.430 1.039 0.359 1.00 0.00 H new ATOM 217 N LYS A 14 -4.107 2.875 5.116 1.00 0.00 N ATOM 218 CA LYS A 14 -4.326 3.792 6.190 1.00 0.00 C ATOM 219 C LYS A 14 -3.054 4.435 6.626 1.00 0.00 C ATOM 220 O LYS A 14 -1.957 3.949 6.355 1.00 0.00 O ATOM 221 CB LYS A 14 -5.055 3.129 7.371 1.00 0.00 C ATOM 222 CG LYS A 14 -4.289 2.003 8.068 1.00 0.00 C ATOM 223 CD LYS A 14 -5.073 1.383 9.226 1.00 0.00 C ATOM 224 CE LYS A 14 -5.410 2.378 10.337 1.00 0.00 C ATOM 225 NZ LYS A 14 -6.004 1.698 11.511 1.00 0.00 N ATOM 0 H LYS A 14 -3.321 2.243 5.269 1.00 0.00 H new ATOM 0 HA LYS A 14 -4.979 4.578 5.811 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -5.289 3.897 8.109 1.00 0.00 H new ATOM 0 HB3 LYS A 14 -6.005 2.732 7.013 1.00 0.00 H new ATOM 0 HG2 LYS A 14 -4.050 1.227 7.340 1.00 0.00 H new ATOM 0 HG3 LYS A 14 -3.342 2.391 8.443 1.00 0.00 H new ATOM 0 HD2 LYS A 14 -5.998 0.955 8.840 1.00 0.00 H new ATOM 0 HD3 LYS A 14 -4.494 0.562 9.648 1.00 0.00 H new ATOM 0 HE2 LYS A 14 -4.506 2.907 10.640 1.00 0.00 H new ATOM 0 HE3 LYS A 14 -6.106 3.127 9.958 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 -6.221 2.401 12.246 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 -6.879 1.214 11.226 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 -5.330 1.001 11.887 1.00 0.00 H new ATOM 239 N TRP A 15 -3.163 5.588 7.308 1.00 0.00 N ATOM 240 CA TRP A 15 -2.104 6.391 7.838 1.00 0.00 C ATOM 241 C TRP A 15 -0.846 6.513 7.051 1.00 0.00 C ATOM 242 O TRP A 15 0.239 6.128 7.486 1.00 0.00 O ATOM 243 CB TRP A 15 -1.845 5.995 9.302 1.00 0.00 C ATOM 244 CG TRP A 15 -1.040 6.931 10.172 1.00 0.00 C ATOM 245 CD1 TRP A 15 -0.498 8.156 9.908 1.00 0.00 C ATOM 246 CD2 TRP A 15 -0.684 6.618 11.532 1.00 0.00 C ATOM 247 NE1 TRP A 15 0.176 8.622 11.006 1.00 0.00 N ATOM 248 CE2 TRP A 15 0.080 7.688 12.012 1.00 0.00 C ATOM 249 CE3 TRP A 15 -0.963 5.538 12.325 1.00 0.00 C ATOM 250 CZ2 TRP A 15 0.580 7.676 13.286 1.00 0.00 C ATOM 251 CZ3 TRP A 15 -0.452 5.534 13.601 1.00 0.00 C ATOM 252 CH2 TRP A 15 0.314 6.576 14.067 1.00 0.00 C ATOM 0 H TRP A 15 -4.077 5.995 7.506 1.00 0.00 H new ATOM 0 HA TRP A 15 -2.482 7.411 7.765 1.00 0.00 H new ATOM 0 HB2 TRP A 15 -2.813 5.848 9.781 1.00 0.00 H new ATOM 0 HB3 TRP A 15 -1.340 5.029 9.299 1.00 0.00 H new ATOM 0 HD1 TRP A 15 -0.588 8.682 8.969 1.00 0.00 H new ATOM 0 HE1 TRP A 15 0.668 9.514 11.068 1.00 0.00 H new ATOM 0 HE3 TRP A 15 -1.564 4.718 11.961 1.00 0.00 H new ATOM 0 HZ2 TRP A 15 1.163 8.502 13.665 1.00 0.00 H new ATOM 0 HZ3 TRP A 15 -0.656 4.696 14.250 1.00 0.00 H new ATOM 0 HH2 TRP A 15 0.716 6.530 15.068 1.00 0.00 H new ATOM 263 N PHE A 16 -0.926 7.106 5.847 1.00 0.00 N ATOM 264 CA PHE A 16 0.226 7.401 5.052 1.00 0.00 C ATOM 265 C PHE A 16 0.892 8.639 5.543 1.00 0.00 C ATOM 266 O PHE A 16 0.331 9.734 5.556 1.00 0.00 O ATOM 267 CB PHE A 16 -0.152 7.508 3.564 1.00 0.00 C ATOM 268 CG PHE A 16 1.046 7.532 2.677 1.00 0.00 C ATOM 269 CD1 PHE A 16 1.711 6.373 2.354 1.00 0.00 C ATOM 270 CD2 PHE A 16 1.521 8.730 2.198 1.00 0.00 C ATOM 271 CE1 PHE A 16 2.843 6.406 1.575 1.00 0.00 C ATOM 272 CE2 PHE A 16 2.651 8.772 1.415 1.00 0.00 C ATOM 273 CZ PHE A 16 3.320 7.610 1.110 1.00 0.00 C ATOM 0 H PHE A 16 -1.807 7.386 5.417 1.00 0.00 H new ATOM 0 HA PHE A 16 0.938 6.581 5.148 1.00 0.00 H new ATOM 0 HB2 PHE A 16 -0.787 6.665 3.291 1.00 0.00 H new ATOM 0 HB3 PHE A 16 -0.738 8.413 3.404 1.00 0.00 H new ATOM 0 HD1 PHE A 16 1.340 5.426 2.716 1.00 0.00 H new ATOM 0 HD2 PHE A 16 1.002 9.646 2.439 1.00 0.00 H new ATOM 0 HE1 PHE A 16 3.357 5.489 1.328 1.00 0.00 H new ATOM 0 HE2 PHE A 16 3.013 9.718 1.040 1.00 0.00 H new ATOM 0 HZ PHE A 16 4.216 7.642 0.508 1.00 0.00 H new ATOM 283 N ASN A 17 2.155 8.510 5.989 1.00 0.00 N ATOM 284 CA ASN A 17 2.974 9.589 6.447 1.00 0.00 C ATOM 285 C ASN A 17 3.820 10.054 5.311 1.00 0.00 C ATOM 286 O ASN A 17 4.784 9.393 4.927 1.00 0.00 O ATOM 287 CB ASN A 17 3.818 9.103 7.637 1.00 0.00 C ATOM 288 CG ASN A 17 4.689 10.228 8.180 1.00 0.00 C ATOM 289 OD1 ASN A 17 6.024 10.123 7.948 1.00 0.00 O flip ATOM 290 ND2 ASN A 17 4.209 11.206 8.751 1.00 0.00 N flip ATOM 0 H ASN A 17 2.628 7.607 6.032 1.00 0.00 H new ATOM 0 HA ASN A 17 2.371 10.430 6.789 1.00 0.00 H new ATOM 0 HB2 ASN A 17 3.163 8.732 8.425 1.00 0.00 H new ATOM 0 HB3 ASN A 17 4.447 8.269 7.326 1.00 0.00 H new ATOM 0 HD21 ASN A 17 3.203 11.260 8.912 1.00 0.00 H new ATOM 0 HD22 ASN A 17 4.817 11.964 9.063 1.00 0.00 H new ATOM 297 N VAL A 18 3.501 11.234 4.752 1.00 0.00 N ATOM 298 CA VAL A 18 4.090 11.802 3.579 1.00 0.00 C ATOM 299 C VAL A 18 5.486 12.269 3.811 1.00 0.00 C ATOM 300 O VAL A 18 6.337 12.172 2.928 1.00 0.00 O ATOM 301 CB VAL A 18 3.249 12.935 3.068 1.00 0.00 C ATOM 302 CG1 VAL A 18 3.786 13.482 1.735 1.00 0.00 C ATOM 303 CG2 VAL A 18 1.802 12.464 2.845 1.00 0.00 C ATOM 0 H VAL A 18 2.779 11.834 5.149 1.00 0.00 H new ATOM 0 HA VAL A 18 4.132 11.011 2.830 1.00 0.00 H new ATOM 0 HB VAL A 18 3.284 13.724 3.819 1.00 0.00 H new ATOM 0 HG11 VAL A 18 3.152 14.301 1.396 1.00 0.00 H new ATOM 0 HG12 VAL A 18 4.804 13.845 1.875 1.00 0.00 H new ATOM 0 HG13 VAL A 18 3.783 12.688 0.988 1.00 0.00 H new ATOM 0 HG21 VAL A 18 1.202 13.295 2.474 1.00 0.00 H new ATOM 0 HG22 VAL A 18 1.791 11.655 2.115 1.00 0.00 H new ATOM 0 HG23 VAL A 18 1.386 12.108 3.787 1.00 0.00 H new ATOM 313 N ARG A 19 5.814 12.773 5.014 1.00 0.00 N ATOM 314 CA ARG A 19 7.074 13.391 5.290 1.00 0.00 C ATOM 315 C ARG A 19 8.229 12.454 5.202 1.00 0.00 C ATOM 316 O ARG A 19 9.303 12.821 4.726 1.00 0.00 O ATOM 317 CB ARG A 19 7.084 14.001 6.701 1.00 0.00 C ATOM 318 CG ARG A 19 6.201 15.234 6.904 1.00 0.00 C ATOM 319 CD ARG A 19 6.343 15.759 8.333 1.00 0.00 C ATOM 320 NE ARG A 19 5.515 16.991 8.466 1.00 0.00 N ATOM 321 CZ ARG A 19 5.949 18.148 9.044 1.00 0.00 C ATOM 322 NH1 ARG A 19 7.152 18.262 9.678 1.00 0.00 N ATOM 323 NH2 ARG A 19 5.113 19.227 9.043 1.00 0.00 N ATOM 0 H ARG A 19 5.186 12.750 5.817 1.00 0.00 H new ATOM 0 HA ARG A 19 7.188 14.157 4.523 1.00 0.00 H new ATOM 0 HB2 ARG A 19 6.771 13.234 7.409 1.00 0.00 H new ATOM 0 HB3 ARG A 19 8.110 14.268 6.953 1.00 0.00 H new ATOM 0 HG2 ARG A 19 6.482 16.012 6.194 1.00 0.00 H new ATOM 0 HG3 ARG A 19 5.160 14.981 6.704 1.00 0.00 H new ATOM 0 HD2 ARG A 19 6.017 15.004 9.049 1.00 0.00 H new ATOM 0 HD3 ARG A 19 7.387 15.978 8.554 1.00 0.00 H new ATOM 0 HE ARG A 19 4.563 16.968 8.101 1.00 0.00 H new ATOM 0 HH11 ARG A 19 7.776 17.457 9.736 1.00 0.00 H new ATOM 0 HH12 ARG A 19 7.427 19.152 10.093 1.00 0.00 H new ATOM 0 HH21 ARG A 19 4.189 19.156 8.617 1.00 0.00 H new ATOM 0 HH22 ARG A 19 5.412 20.104 9.468 1.00 0.00 H new ATOM 337 N ASN A 20 8.072 11.198 5.657 1.00 0.00 N ATOM 338 CA ASN A 20 9.038 10.172 5.418 1.00 0.00 C ATOM 339 C ASN A 20 8.694 9.351 4.222 1.00 0.00 C ATOM 340 O ASN A 20 9.575 8.917 3.483 1.00 0.00 O ATOM 341 CB ASN A 20 9.262 9.254 6.631 1.00 0.00 C ATOM 342 CG ASN A 20 9.721 10.059 7.838 1.00 0.00 C ATOM 343 OD1 ASN A 20 10.875 10.768 7.709 1.00 0.00 O flip ATOM 344 ND2 ASN A 20 9.081 10.092 8.888 1.00 0.00 N flip ATOM 0 H ASN A 20 7.264 10.891 6.198 1.00 0.00 H new ATOM 0 HA ASN A 20 9.973 10.700 5.229 1.00 0.00 H new ATOM 0 HB2 ASN A 20 8.338 8.727 6.869 1.00 0.00 H new ATOM 0 HB3 ASN A 20 10.008 8.497 6.388 1.00 0.00 H new ATOM 0 HD21 ASN A 20 8.217 9.557 8.976 1.00 0.00 H new ATOM 0 HD22 ASN A 20 9.414 10.654 9.671 1.00 0.00 H new ATOM 351 N GLY A 21 7.397 9.104 3.958 1.00 0.00 N ATOM 352 CA GLY A 21 6.937 8.438 2.779 1.00 0.00 C ATOM 353 C GLY A 21 6.619 6.997 2.986 1.00 0.00 C ATOM 354 O GLY A 21 6.909 6.156 2.135 1.00 0.00 O ATOM 0 H GLY A 21 6.643 9.378 4.588 1.00 0.00 H new ATOM 0 HA2 GLY A 21 6.047 8.947 2.410 1.00 0.00 H new ATOM 0 HA3 GLY A 21 7.698 8.524 2.004 1.00 0.00 H new ATOM 358 N TYR A 22 5.986 6.676 4.128 1.00 0.00 N ATOM 359 CA TYR A 22 5.644 5.351 4.543 1.00 0.00 C ATOM 360 C TYR A 22 4.229 5.323 5.009 1.00 0.00 C ATOM 361 O TYR A 22 3.725 6.264 5.620 1.00 0.00 O ATOM 362 CB TYR A 22 6.515 4.897 5.728 1.00 0.00 C ATOM 363 CG TYR A 22 7.735 4.163 5.288 1.00 0.00 C ATOM 364 CD1 TYR A 22 7.641 2.836 4.939 1.00 0.00 C ATOM 365 CD2 TYR A 22 8.972 4.762 5.321 1.00 0.00 C ATOM 366 CE1 TYR A 22 8.768 2.107 4.640 1.00 0.00 C ATOM 367 CE2 TYR A 22 10.101 4.044 5.005 1.00 0.00 C ATOM 368 CZ TYR A 22 10.001 2.714 4.674 1.00 0.00 C ATOM 369 OH TYR A 22 11.160 1.975 4.352 1.00 0.00 O ATOM 0 H TYR A 22 5.696 7.385 4.802 1.00 0.00 H new ATOM 0 HA TYR A 22 5.800 4.691 3.690 1.00 0.00 H new ATOM 0 HB2 TYR A 22 6.810 5.768 6.313 1.00 0.00 H new ATOM 0 HB3 TYR A 22 5.926 4.256 6.384 1.00 0.00 H new ATOM 0 HD1 TYR A 22 6.672 2.361 4.899 1.00 0.00 H new ATOM 0 HD2 TYR A 22 9.057 5.803 5.597 1.00 0.00 H new ATOM 0 HE1 TYR A 22 8.685 1.062 4.380 1.00 0.00 H new ATOM 0 HE2 TYR A 22 11.068 4.526 5.017 1.00 0.00 H new ATOM 0 HH TYR A 22 11.948 2.554 4.424 1.00 0.00 H new ATOM 379 N GLY A 23 3.520 4.202 4.787 1.00 0.00 N ATOM 380 CA GLY A 23 2.225 3.976 5.350 1.00 0.00 C ATOM 381 C GLY A 23 2.034 2.513 5.556 1.00 0.00 C ATOM 382 O GLY A 23 2.965 1.727 5.389 1.00 0.00 O ATOM 0 H GLY A 23 3.854 3.435 4.203 1.00 0.00 H new ATOM 0 HA2 GLY A 23 2.129 4.505 6.298 1.00 0.00 H new ATOM 0 HA3 GLY A 23 1.453 4.367 4.687 1.00 0.00 H new ATOM 386 N PHE A 24 0.816 2.075 5.920 1.00 0.00 N ATOM 387 CA PHE A 24 0.542 0.677 6.042 1.00 0.00 C ATOM 388 C PHE A 24 -0.821 0.335 5.544 1.00 0.00 C ATOM 389 O PHE A 24 -1.741 1.148 5.478 1.00 0.00 O ATOM 390 CB PHE A 24 0.858 0.085 7.425 1.00 0.00 C ATOM 391 CG PHE A 24 0.074 0.650 8.559 1.00 0.00 C ATOM 392 CD1 PHE A 24 0.390 1.874 9.101 1.00 0.00 C ATOM 393 CD2 PHE A 24 -0.947 -0.079 9.123 1.00 0.00 C ATOM 394 CE1 PHE A 24 -0.304 2.374 10.177 1.00 0.00 C ATOM 395 CE2 PHE A 24 -1.641 0.406 10.207 1.00 0.00 C ATOM 396 CZ PHE A 24 -1.323 1.636 10.732 1.00 0.00 C ATOM 0 H PHE A 24 0.025 2.684 6.129 1.00 0.00 H new ATOM 0 HA PHE A 24 1.252 0.178 5.382 1.00 0.00 H new ATOM 0 HB2 PHE A 24 0.687 -0.991 7.388 1.00 0.00 H new ATOM 0 HB3 PHE A 24 1.918 0.232 7.630 1.00 0.00 H new ATOM 0 HD1 PHE A 24 1.197 2.452 8.674 1.00 0.00 H new ATOM 0 HD2 PHE A 24 -1.207 -1.043 8.710 1.00 0.00 H new ATOM 0 HE1 PHE A 24 -0.050 3.341 10.584 1.00 0.00 H new ATOM 0 HE2 PHE A 24 -2.436 -0.179 10.646 1.00 0.00 H new ATOM 0 HZ PHE A 24 -1.872 2.022 11.578 1.00 0.00 H new ATOM 406 N ILE A 25 -0.974 -0.926 5.098 1.00 0.00 N ATOM 407 CA ILE A 25 -2.185 -1.443 4.541 1.00 0.00 C ATOM 408 C ILE A 25 -2.733 -2.464 5.477 1.00 0.00 C ATOM 409 O ILE A 25 -2.015 -3.279 6.054 1.00 0.00 O ATOM 410 CB ILE A 25 -2.011 -2.076 3.192 1.00 0.00 C ATOM 411 CG1 ILE A 25 -0.905 -1.368 2.390 1.00 0.00 C ATOM 412 CG2 ILE A 25 -3.353 -2.028 2.444 1.00 0.00 C ATOM 413 CD1 ILE A 25 -0.753 -1.838 0.945 1.00 0.00 C ATOM 0 H ILE A 25 -0.221 -1.614 5.127 1.00 0.00 H new ATOM 0 HA ILE A 25 -2.860 -0.598 4.406 1.00 0.00 H new ATOM 0 HB ILE A 25 -1.704 -3.114 3.316 1.00 0.00 H new ATOM 0 HG12 ILE A 25 -1.107 -0.297 2.388 1.00 0.00 H new ATOM 0 HG13 ILE A 25 0.045 -1.512 2.905 1.00 0.00 H new ATOM 0 HG21 ILE A 25 -3.238 -2.486 1.461 1.00 0.00 H new ATOM 0 HG22 ILE A 25 -4.106 -2.573 3.013 1.00 0.00 H new ATOM 0 HG23 ILE A 25 -3.667 -0.991 2.327 1.00 0.00 H new ATOM 0 HD11 ILE A 25 0.051 -1.281 0.464 1.00 0.00 H new ATOM 0 HD12 ILE A 25 -0.515 -2.902 0.931 1.00 0.00 H new ATOM 0 HD13 ILE A 25 -1.686 -1.668 0.407 1.00 0.00 H new ATOM 425 N ASN A 26 -4.071 -2.480 5.618 1.00 0.00 N ATOM 426 CA ASN A 26 -4.762 -3.496 6.351 1.00 0.00 C ATOM 427 C ASN A 26 -5.139 -4.573 5.393 1.00 0.00 C ATOM 428 O ASN A 26 -6.177 -4.533 4.733 1.00 0.00 O ATOM 429 CB ASN A 26 -5.977 -2.854 7.043 1.00 0.00 C ATOM 430 CG ASN A 26 -6.593 -3.727 8.126 1.00 0.00 C ATOM 431 OD1 ASN A 26 -7.688 -4.264 7.963 1.00 0.00 O ATOM 432 ND2 ASN A 26 -5.886 -3.854 9.281 1.00 0.00 N ATOM 0 H ASN A 26 -4.685 -1.773 5.215 1.00 0.00 H new ATOM 0 HA ASN A 26 -4.144 -3.943 7.130 1.00 0.00 H new ATOM 0 HB2 ASN A 26 -5.674 -1.904 7.483 1.00 0.00 H new ATOM 0 HB3 ASN A 26 -6.736 -2.631 6.293 1.00 0.00 H new ATOM 0 HD21 ASN A 26 -6.261 -4.410 10.050 1.00 0.00 H new ATOM 0 HD22 ASN A 26 -4.981 -3.393 9.378 1.00 0.00 H new ATOM 439 N ARG A 27 -4.262 -5.580 5.235 1.00 0.00 N ATOM 440 CA ARG A 27 -4.442 -6.728 4.400 1.00 0.00 C ATOM 441 C ARG A 27 -5.556 -7.617 4.834 1.00 0.00 C ATOM 442 O ARG A 27 -5.510 -8.251 5.887 1.00 0.00 O ATOM 443 CB ARG A 27 -3.087 -7.455 4.383 1.00 0.00 C ATOM 444 CG ARG A 27 -2.753 -8.364 3.198 1.00 0.00 C ATOM 445 CD ARG A 27 -3.297 -9.793 3.258 1.00 0.00 C ATOM 446 NE ARG A 27 -4.499 -9.877 2.383 1.00 0.00 N ATOM 447 CZ ARG A 27 -4.950 -11.052 1.853 1.00 0.00 C ATOM 448 NH1 ARG A 27 -4.394 -12.268 2.123 1.00 0.00 N ATOM 449 NH2 ARG A 27 -6.078 -11.043 1.083 1.00 0.00 N ATOM 0 H ARG A 27 -3.367 -5.593 5.724 1.00 0.00 H new ATOM 0 HA ARG A 27 -4.742 -6.418 3.399 1.00 0.00 H new ATOM 0 HB2 ARG A 27 -2.305 -6.698 4.449 1.00 0.00 H new ATOM 0 HB3 ARG A 27 -3.024 -8.058 5.289 1.00 0.00 H new ATOM 0 HG2 ARG A 27 -3.130 -7.893 2.290 1.00 0.00 H new ATOM 0 HG3 ARG A 27 -1.668 -8.416 3.103 1.00 0.00 H new ATOM 0 HD2 ARG A 27 -2.538 -10.502 2.928 1.00 0.00 H new ATOM 0 HD3 ARG A 27 -3.555 -10.057 4.283 1.00 0.00 H new ATOM 0 HE ARG A 27 -5.008 -9.019 2.170 1.00 0.00 H new ATOM 0 HH11 ARG A 27 -3.595 -12.335 2.753 1.00 0.00 H new ATOM 0 HH12 ARG A 27 -4.778 -13.111 1.695 1.00 0.00 H new ATOM 0 HH21 ARG A 27 -6.571 -10.167 0.911 1.00 0.00 H new ATOM 0 HH22 ARG A 27 -6.427 -11.912 0.680 1.00 0.00 H new ATOM 463 N ASN A 28 -6.640 -7.662 4.040 1.00 0.00 N ATOM 464 CA ASN A 28 -7.959 -8.069 4.414 1.00 0.00 C ATOM 465 C ASN A 28 -8.203 -9.391 5.056 1.00 0.00 C ATOM 466 O ASN A 28 -8.918 -9.440 6.055 1.00 0.00 O ATOM 467 CB ASN A 28 -8.991 -7.748 3.320 1.00 0.00 C ATOM 468 CG ASN A 28 -8.690 -8.334 1.949 1.00 0.00 C ATOM 469 OD1 ASN A 28 -7.713 -9.049 1.728 1.00 0.00 O ATOM 470 ND2 ASN A 28 -9.553 -7.996 0.954 1.00 0.00 N ATOM 0 H ASN A 28 -6.589 -7.392 3.058 1.00 0.00 H new ATOM 0 HA ASN A 28 -8.100 -7.433 5.288 1.00 0.00 H new ATOM 0 HB2 ASN A 28 -9.966 -8.111 3.646 1.00 0.00 H new ATOM 0 HB3 ASN A 28 -9.070 -6.665 3.225 1.00 0.00 H new ATOM 0 HD21 ASN A 28 -9.396 -8.336 0.005 1.00 0.00 H new ATOM 0 HD22 ASN A 28 -10.357 -7.402 1.156 1.00 0.00 H new ATOM 477 N ASP A 29 -7.672 -10.526 4.566 1.00 0.00 N ATOM 478 CA ASP A 29 -8.053 -11.828 5.018 1.00 0.00 C ATOM 479 C ASP A 29 -7.928 -12.149 6.468 1.00 0.00 C ATOM 480 O ASP A 29 -8.888 -12.654 7.049 1.00 0.00 O ATOM 481 CB ASP A 29 -7.406 -12.944 4.180 1.00 0.00 C ATOM 482 CG ASP A 29 -8.177 -13.202 2.892 1.00 0.00 C ATOM 483 OD1 ASP A 29 -9.381 -13.565 2.967 1.00 0.00 O ATOM 484 OD2 ASP A 29 -7.588 -13.116 1.782 1.00 0.00 O ATOM 0 H ASP A 29 -6.959 -10.538 3.837 1.00 0.00 H new ATOM 0 HA ASP A 29 -9.131 -11.786 4.861 1.00 0.00 H new ATOM 0 HB2 ASP A 29 -6.379 -12.670 3.940 1.00 0.00 H new ATOM 0 HB3 ASP A 29 -7.362 -13.861 4.768 1.00 0.00 H new ATOM 489 N THR A 30 -6.802 -11.896 7.159 1.00 0.00 N ATOM 490 CA THR A 30 -6.750 -12.088 8.576 1.00 0.00 C ATOM 491 C THR A 30 -6.045 -10.906 9.146 1.00 0.00 C ATOM 492 O THR A 30 -5.327 -10.987 10.141 1.00 0.00 O ATOM 493 CB THR A 30 -6.219 -13.415 9.030 1.00 0.00 C ATOM 494 OG1 THR A 30 -6.192 -13.553 10.443 1.00 0.00 O ATOM 495 CG2 THR A 30 -4.799 -13.729 8.530 1.00 0.00 C ATOM 0 H THR A 30 -5.934 -11.561 6.741 1.00 0.00 H new ATOM 0 HA THR A 30 -7.766 -12.143 8.968 1.00 0.00 H new ATOM 0 HB THR A 30 -6.927 -14.117 8.588 1.00 0.00 H new ATOM 0 HG1 THR A 30 -6.006 -12.683 10.853 1.00 0.00 H new ATOM 0 HG21 THR A 30 -4.490 -14.706 8.902 1.00 0.00 H new ATOM 0 HG22 THR A 30 -4.790 -13.737 7.440 1.00 0.00 H new ATOM 0 HG23 THR A 30 -4.109 -12.967 8.893 1.00 0.00 H new ATOM 503 N LYS A 31 -6.284 -9.733 8.534 1.00 0.00 N ATOM 504 CA LYS A 31 -5.898 -8.443 9.015 1.00 0.00 C ATOM 505 C LYS A 31 -4.432 -8.315 9.245 1.00 0.00 C ATOM 506 O LYS A 31 -3.959 -8.069 10.354 1.00 0.00 O ATOM 507 CB LYS A 31 -6.762 -8.053 10.226 1.00 0.00 C ATOM 508 CG LYS A 31 -7.893 -7.067 9.925 1.00 0.00 C ATOM 509 CD LYS A 31 -9.052 -7.663 9.124 1.00 0.00 C ATOM 510 CE LYS A 31 -10.263 -6.734 9.007 1.00 0.00 C ATOM 511 NZ LYS A 31 -10.033 -5.633 8.045 1.00 0.00 N ATOM 0 H LYS A 31 -6.780 -9.683 7.644 1.00 0.00 H new ATOM 0 HA LYS A 31 -6.096 -7.713 8.230 1.00 0.00 H new ATOM 0 HB2 LYS A 31 -7.194 -8.959 10.651 1.00 0.00 H new ATOM 0 HB3 LYS A 31 -6.116 -7.619 10.989 1.00 0.00 H new ATOM 0 HG2 LYS A 31 -8.280 -6.678 10.867 1.00 0.00 H new ATOM 0 HG3 LYS A 31 -7.484 -6.220 9.374 1.00 0.00 H new ATOM 0 HD2 LYS A 31 -8.699 -7.913 8.123 1.00 0.00 H new ATOM 0 HD3 LYS A 31 -9.365 -8.595 9.594 1.00 0.00 H new ATOM 0 HE2 LYS A 31 -11.133 -7.312 8.694 1.00 0.00 H new ATOM 0 HE3 LYS A 31 -10.494 -6.316 9.987 1.00 0.00 H new ATOM 0 HZ1 LYS A 31 -10.852 -4.992 8.049 1.00 0.00 H new ATOM 0 HZ2 LYS A 31 -9.179 -5.106 8.318 1.00 0.00 H new ATOM 0 HZ3 LYS A 31 -9.906 -6.027 7.091 1.00 0.00 H new ATOM 525 N GLU A 32 -3.620 -8.431 8.179 1.00 0.00 N ATOM 526 CA GLU A 32 -2.208 -8.573 8.356 1.00 0.00 C ATOM 527 C GLU A 32 -1.503 -7.322 7.958 1.00 0.00 C ATOM 528 O GLU A 32 -1.970 -6.530 7.141 1.00 0.00 O ATOM 529 CB GLU A 32 -1.763 -9.816 7.567 1.00 0.00 C ATOM 530 CG GLU A 32 -2.056 -11.075 8.383 1.00 0.00 C ATOM 531 CD GLU A 32 -1.509 -12.343 7.742 1.00 0.00 C ATOM 532 OE1 GLU A 32 -1.939 -12.688 6.609 1.00 0.00 O ATOM 533 OE2 GLU A 32 -0.645 -13.033 8.347 1.00 0.00 O ATOM 0 H GLU A 32 -3.934 -8.427 7.209 1.00 0.00 H new ATOM 0 HA GLU A 32 -1.947 -8.724 9.403 1.00 0.00 H new ATOM 0 HB2 GLU A 32 -2.287 -9.860 6.612 1.00 0.00 H new ATOM 0 HB3 GLU A 32 -0.698 -9.755 7.344 1.00 0.00 H new ATOM 0 HG2 GLU A 32 -1.626 -10.964 9.378 1.00 0.00 H new ATOM 0 HG3 GLU A 32 -3.134 -11.175 8.511 1.00 0.00 H new ATOM 540 N ASP A 33 -0.341 -7.066 8.584 1.00 0.00 N ATOM 541 CA ASP A 33 0.360 -5.824 8.483 1.00 0.00 C ATOM 542 C ASP A 33 1.233 -5.774 7.277 1.00 0.00 C ATOM 543 O ASP A 33 2.205 -6.515 7.136 1.00 0.00 O ATOM 544 CB ASP A 33 1.122 -5.534 9.788 1.00 0.00 C ATOM 545 CG ASP A 33 2.057 -6.640 10.256 1.00 0.00 C ATOM 546 OD1 ASP A 33 1.643 -7.828 10.335 1.00 0.00 O ATOM 547 OD2 ASP A 33 3.220 -6.323 10.618 1.00 0.00 O ATOM 0 H ASP A 33 0.127 -7.747 9.181 1.00 0.00 H new ATOM 0 HA ASP A 33 -0.370 -5.026 8.348 1.00 0.00 H new ATOM 0 HB2 ASP A 33 1.704 -4.622 9.655 1.00 0.00 H new ATOM 0 HB3 ASP A 33 0.396 -5.337 10.577 1.00 0.00 H new ATOM 552 N VAL A 34 0.863 -4.903 6.321 1.00 0.00 N ATOM 553 CA VAL A 34 1.579 -4.700 5.099 1.00 0.00 C ATOM 554 C VAL A 34 2.133 -3.317 5.110 1.00 0.00 C ATOM 555 O VAL A 34 1.398 -2.332 5.052 1.00 0.00 O ATOM 556 CB VAL A 34 0.669 -4.922 3.926 1.00 0.00 C ATOM 557 CG1 VAL A 34 1.304 -4.466 2.602 1.00 0.00 C ATOM 558 CG2 VAL A 34 0.360 -6.424 3.812 1.00 0.00 C ATOM 0 H VAL A 34 0.032 -4.317 6.402 1.00 0.00 H new ATOM 0 HA VAL A 34 2.399 -5.413 5.010 1.00 0.00 H new ATOM 0 HB VAL A 34 -0.234 -4.335 4.096 1.00 0.00 H new ATOM 0 HG11 VAL A 34 0.608 -4.647 1.783 1.00 0.00 H new ATOM 0 HG12 VAL A 34 1.532 -3.402 2.656 1.00 0.00 H new ATOM 0 HG13 VAL A 34 2.223 -5.026 2.427 1.00 0.00 H new ATOM 0 HG21 VAL A 34 -0.301 -6.596 2.962 1.00 0.00 H new ATOM 0 HG22 VAL A 34 1.288 -6.977 3.667 1.00 0.00 H new ATOM 0 HG23 VAL A 34 -0.127 -6.766 4.725 1.00 0.00 H new ATOM 568 N PHE A 35 3.465 -3.149 5.192 1.00 0.00 N ATOM 569 CA PHE A 35 4.093 -1.865 5.162 1.00 0.00 C ATOM 570 C PHE A 35 4.382 -1.455 3.759 1.00 0.00 C ATOM 571 O PHE A 35 4.924 -2.228 2.971 1.00 0.00 O ATOM 572 CB PHE A 35 5.384 -1.849 5.998 1.00 0.00 C ATOM 573 CG PHE A 35 5.025 -1.887 7.443 1.00 0.00 C ATOM 574 CD1 PHE A 35 4.726 -0.718 8.102 1.00 0.00 C ATOM 575 CD2 PHE A 35 4.971 -3.077 8.129 1.00 0.00 C ATOM 576 CE1 PHE A 35 4.340 -0.734 9.421 1.00 0.00 C ATOM 577 CE2 PHE A 35 4.581 -3.107 9.448 1.00 0.00 C ATOM 578 CZ PHE A 35 4.271 -1.933 10.092 1.00 0.00 C ATOM 0 H PHE A 35 4.121 -3.925 5.281 1.00 0.00 H new ATOM 0 HA PHE A 35 3.399 -1.149 5.603 1.00 0.00 H new ATOM 0 HB2 PHE A 35 6.009 -2.705 5.742 1.00 0.00 H new ATOM 0 HB3 PHE A 35 5.965 -0.953 5.777 1.00 0.00 H new ATOM 0 HD1 PHE A 35 4.795 0.223 7.577 1.00 0.00 H new ATOM 0 HD2 PHE A 35 5.237 -3.996 7.628 1.00 0.00 H new ATOM 0 HE1 PHE A 35 4.093 0.188 9.927 1.00 0.00 H new ATOM 0 HE2 PHE A 35 4.519 -4.048 9.975 1.00 0.00 H new ATOM 0 HZ PHE A 35 3.972 -1.952 11.130 1.00 0.00 H new ATOM 588 N VAL A 36 4.081 -0.195 3.394 1.00 0.00 N ATOM 589 CA VAL A 36 4.189 0.272 2.047 1.00 0.00 C ATOM 590 C VAL A 36 4.939 1.558 2.005 1.00 0.00 C ATOM 591 O VAL A 36 4.743 2.461 2.818 1.00 0.00 O ATOM 592 CB VAL A 36 2.855 0.362 1.366 1.00 0.00 C ATOM 593 CG1 VAL A 36 1.880 1.317 2.075 1.00 0.00 C ATOM 594 CG2 VAL A 36 3.008 0.727 -0.120 1.00 0.00 C ATOM 0 H VAL A 36 3.755 0.515 4.050 1.00 0.00 H new ATOM 0 HA VAL A 36 4.758 -0.464 1.479 1.00 0.00 H new ATOM 0 HB VAL A 36 2.413 -0.632 1.430 1.00 0.00 H new ATOM 0 HG11 VAL A 36 0.934 1.338 1.534 1.00 0.00 H new ATOM 0 HG12 VAL A 36 1.708 0.971 3.094 1.00 0.00 H new ATOM 0 HG13 VAL A 36 2.306 2.320 2.100 1.00 0.00 H new ATOM 0 HG21 VAL A 36 2.023 0.784 -0.584 1.00 0.00 H new ATOM 0 HG22 VAL A 36 3.507 1.692 -0.208 1.00 0.00 H new ATOM 0 HG23 VAL A 36 3.602 -0.036 -0.623 1.00 0.00 H new ATOM 604 N HIS A 37 5.903 1.668 1.073 1.00 0.00 N ATOM 605 CA HIS A 37 6.773 2.789 0.891 1.00 0.00 C ATOM 606 C HIS A 37 6.581 3.422 -0.444 1.00 0.00 C ATOM 607 O HIS A 37 6.166 2.797 -1.418 1.00 0.00 O ATOM 608 CB HIS A 37 8.232 2.319 1.008 1.00 0.00 C ATOM 609 CG HIS A 37 9.272 3.399 0.963 1.00 0.00 C ATOM 610 ND1 HIS A 37 10.325 3.407 0.070 1.00 0.00 N ATOM 611 CD2 HIS A 37 9.477 4.476 1.769 1.00 0.00 C ATOM 612 CE1 HIS A 37 11.095 4.487 0.365 1.00 0.00 C ATOM 613 NE2 HIS A 37 10.605 5.170 1.384 1.00 0.00 N ATOM 0 H HIS A 37 6.086 0.923 0.401 1.00 0.00 H new ATOM 0 HA HIS A 37 6.538 3.526 1.659 1.00 0.00 H new ATOM 0 HB2 HIS A 37 8.344 1.772 1.944 1.00 0.00 H new ATOM 0 HB3 HIS A 37 8.432 1.614 0.201 1.00 0.00 H new ATOM 0 HD2 HIS A 37 8.842 4.750 2.598 1.00 0.00 H new ATOM 0 HE1 HIS A 37 11.996 4.754 -0.168 1.00 0.00 H new ATOM 0 HE2 HIS A 37 10.979 6.025 1.796 1.00 0.00 H new ATOM 621 N GLN A 38 6.911 4.721 -0.553 1.00 0.00 N ATOM 622 CA GLN A 38 6.805 5.525 -1.731 1.00 0.00 C ATOM 623 C GLN A 38 7.470 5.033 -2.970 1.00 0.00 C ATOM 624 O GLN A 38 6.993 5.254 -4.082 1.00 0.00 O ATOM 625 CB GLN A 38 7.285 6.953 -1.425 1.00 0.00 C ATOM 626 CG GLN A 38 8.767 7.051 -1.056 1.00 0.00 C ATOM 627 CD GLN A 38 9.155 8.436 -0.557 1.00 0.00 C ATOM 628 OE1 GLN A 38 8.607 9.472 -0.929 1.00 0.00 O ATOM 629 NE2 GLN A 38 10.171 8.453 0.348 1.00 0.00 N ATOM 0 H GLN A 38 7.278 5.247 0.240 1.00 0.00 H new ATOM 0 HA GLN A 38 5.744 5.478 -1.975 1.00 0.00 H new ATOM 0 HB2 GLN A 38 7.096 7.582 -2.295 1.00 0.00 H new ATOM 0 HB3 GLN A 38 6.691 7.356 -0.605 1.00 0.00 H new ATOM 0 HG2 GLN A 38 8.996 6.314 -0.286 1.00 0.00 H new ATOM 0 HG3 GLN A 38 9.372 6.800 -1.927 1.00 0.00 H new ATOM 0 HE21 GLN A 38 10.609 7.579 0.640 1.00 0.00 H new ATOM 0 HE22 GLN A 38 10.495 9.340 0.734 1.00 0.00 H new ATOM 638 N THR A 39 8.590 4.296 -2.864 1.00 0.00 N ATOM 639 CA THR A 39 9.300 3.766 -3.986 1.00 0.00 C ATOM 640 C THR A 39 8.656 2.579 -4.615 1.00 0.00 C ATOM 641 O THR A 39 9.024 2.194 -5.723 1.00 0.00 O ATOM 642 CB THR A 39 10.740 3.438 -3.720 1.00 0.00 C ATOM 643 OG1 THR A 39 10.909 2.576 -2.604 1.00 0.00 O ATOM 644 CG2 THR A 39 11.508 4.732 -3.400 1.00 0.00 C ATOM 0 H THR A 39 9.016 4.061 -1.967 1.00 0.00 H new ATOM 0 HA THR A 39 9.260 4.601 -4.685 1.00 0.00 H new ATOM 0 HB THR A 39 11.114 2.942 -4.615 1.00 0.00 H new ATOM 0 HG1 THR A 39 10.718 3.068 -1.778 1.00 0.00 H new ATOM 0 HG21 THR A 39 12.554 4.496 -3.206 1.00 0.00 H new ATOM 0 HG22 THR A 39 11.441 5.414 -4.248 1.00 0.00 H new ATOM 0 HG23 THR A 39 11.074 5.204 -2.519 1.00 0.00 H new ATOM 652 N ALA A 40 7.649 1.961 -3.971 1.00 0.00 N ATOM 653 CA ALA A 40 6.931 0.841 -4.500 1.00 0.00 C ATOM 654 C ALA A 40 5.751 1.255 -5.309 1.00 0.00 C ATOM 655 O ALA A 40 5.197 0.467 -6.075 1.00 0.00 O ATOM 656 CB ALA A 40 6.480 -0.056 -3.334 1.00 0.00 C ATOM 0 H ALA A 40 7.323 2.251 -3.049 1.00 0.00 H new ATOM 0 HA ALA A 40 7.598 0.296 -5.167 1.00 0.00 H new ATOM 0 HB1 ALA A 40 5.932 -0.913 -3.725 1.00 0.00 H new ATOM 0 HB2 ALA A 40 7.354 -0.405 -2.784 1.00 0.00 H new ATOM 0 HB3 ALA A 40 5.834 0.513 -2.666 1.00 0.00 H new ATOM 662 N ILE A 41 5.328 2.526 -5.187 1.00 0.00 N ATOM 663 CA ILE A 41 4.225 3.104 -5.889 1.00 0.00 C ATOM 664 C ILE A 41 4.571 3.359 -7.316 1.00 0.00 C ATOM 665 O ILE A 41 5.629 3.895 -7.642 1.00 0.00 O ATOM 666 CB ILE A 41 3.791 4.381 -5.235 1.00 0.00 C ATOM 667 CG1 ILE A 41 3.631 4.297 -3.707 1.00 0.00 C ATOM 668 CG2 ILE A 41 2.485 4.878 -5.877 1.00 0.00 C ATOM 669 CD1 ILE A 41 2.609 3.291 -3.181 1.00 0.00 C ATOM 0 H ILE A 41 5.784 3.189 -4.560 1.00 0.00 H new ATOM 0 HA ILE A 41 3.402 2.391 -5.854 1.00 0.00 H new ATOM 0 HB ILE A 41 4.600 5.092 -5.405 1.00 0.00 H new ATOM 0 HG12 ILE A 41 4.602 4.054 -3.276 1.00 0.00 H new ATOM 0 HG13 ILE A 41 3.357 5.285 -3.338 1.00 0.00 H new ATOM 0 HG21 ILE A 41 2.174 5.806 -5.398 1.00 0.00 H new ATOM 0 HG22 ILE A 41 2.647 5.055 -6.940 1.00 0.00 H new ATOM 0 HG23 ILE A 41 1.707 4.125 -5.749 1.00 0.00 H new ATOM 0 HD11 ILE A 41 2.590 3.327 -2.092 1.00 0.00 H new ATOM 0 HD12 ILE A 41 1.621 3.539 -3.570 1.00 0.00 H new ATOM 0 HD13 ILE A 41 2.885 2.288 -3.506 1.00 0.00 H new ATOM 681 N LYS A 42 3.705 2.978 -8.272 1.00 0.00 N ATOM 682 CA LYS A 42 3.936 3.157 -9.672 1.00 0.00 C ATOM 683 C LYS A 42 3.826 4.562 -10.156 1.00 0.00 C ATOM 684 O LYS A 42 3.364 5.470 -9.468 1.00 0.00 O ATOM 685 CB LYS A 42 2.972 2.259 -10.468 1.00 0.00 C ATOM 686 CG LYS A 42 3.271 0.762 -10.372 1.00 0.00 C ATOM 687 CD LYS A 42 4.543 0.368 -11.126 1.00 0.00 C ATOM 688 CE LYS A 42 4.803 -1.134 -11.268 1.00 0.00 C ATOM 689 NZ LYS A 42 3.682 -1.770 -11.995 1.00 0.00 N ATOM 0 H LYS A 42 2.813 2.530 -8.063 1.00 0.00 H new ATOM 0 HA LYS A 42 4.976 2.874 -9.837 1.00 0.00 H new ATOM 0 HB2 LYS A 42 1.956 2.437 -10.115 1.00 0.00 H new ATOM 0 HB3 LYS A 42 3.002 2.556 -11.516 1.00 0.00 H new ATOM 0 HG2 LYS A 42 3.373 0.482 -9.324 1.00 0.00 H new ATOM 0 HG3 LYS A 42 2.427 0.200 -10.772 1.00 0.00 H new ATOM 0 HD2 LYS A 42 4.500 0.805 -12.124 1.00 0.00 H new ATOM 0 HD3 LYS A 42 5.396 0.818 -10.618 1.00 0.00 H new ATOM 0 HE2 LYS A 42 5.737 -1.302 -11.803 1.00 0.00 H new ATOM 0 HE3 LYS A 42 4.914 -1.588 -10.283 1.00 0.00 H new ATOM 0 HZ1 LYS A 42 3.967 -2.719 -12.312 1.00 0.00 H new ATOM 0 HZ2 LYS A 42 2.859 -1.849 -11.364 1.00 0.00 H new ATOM 0 HZ3 LYS A 42 3.431 -1.190 -12.821 1.00 0.00 H new ATOM 904 N GLY A 54 -10.787 9.781 -0.095 1.00 0.00 N ATOM 905 CA GLY A 54 -10.859 10.220 1.263 1.00 0.00 C ATOM 906 C GLY A 54 -10.007 9.311 2.081 1.00 0.00 C ATOM 907 O GLY A 54 -8.978 8.837 1.601 1.00 0.00 O ATOM 0 HA2 GLY A 54 -10.513 11.250 1.350 1.00 0.00 H new ATOM 0 HA3 GLY A 54 -11.890 10.199 1.617 1.00 0.00 H new ATOM 911 N ASP A 55 -10.402 8.997 3.327 1.00 0.00 N ATOM 912 CA ASP A 55 -9.756 8.038 4.168 1.00 0.00 C ATOM 913 C ASP A 55 -10.161 6.644 3.832 1.00 0.00 C ATOM 914 O ASP A 55 -11.297 6.398 3.427 1.00 0.00 O ATOM 915 CB ASP A 55 -10.022 8.382 5.643 1.00 0.00 C ATOM 916 CG ASP A 55 -11.495 8.356 6.023 1.00 0.00 C ATOM 917 OD1 ASP A 55 -12.309 9.095 5.407 1.00 0.00 O ATOM 918 OD2 ASP A 55 -11.850 7.585 6.956 1.00 0.00 O ATOM 0 H ASP A 55 -11.211 9.433 3.769 1.00 0.00 H new ATOM 0 HA ASP A 55 -8.681 8.087 3.994 1.00 0.00 H new ATOM 0 HB2 ASP A 55 -9.481 7.677 6.274 1.00 0.00 H new ATOM 0 HB3 ASP A 55 -9.619 9.373 5.854 1.00 0.00 H new ATOM 923 N GLY A 56 -9.262 5.656 3.982 1.00 0.00 N ATOM 924 CA GLY A 56 -9.528 4.284 3.675 1.00 0.00 C ATOM 925 C GLY A 56 -9.691 3.968 2.228 1.00 0.00 C ATOM 926 O GLY A 56 -10.606 3.240 1.843 1.00 0.00 O ATOM 0 H GLY A 56 -8.316 5.817 4.329 1.00 0.00 H new ATOM 0 HA2 GLY A 56 -8.714 3.677 4.072 1.00 0.00 H new ATOM 0 HA3 GLY A 56 -10.435 3.982 4.199 1.00 0.00 H new ATOM 930 N GLU A 57 -8.802 4.491 1.365 1.00 0.00 N ATOM 931 CA GLU A 57 -8.840 4.232 -0.041 1.00 0.00 C ATOM 932 C GLU A 57 -8.355 2.870 -0.402 1.00 0.00 C ATOM 933 O GLU A 57 -7.561 2.243 0.300 1.00 0.00 O ATOM 934 CB GLU A 57 -8.069 5.305 -0.826 1.00 0.00 C ATOM 935 CG GLU A 57 -6.546 5.185 -0.746 1.00 0.00 C ATOM 936 CD GLU A 57 -5.823 6.476 -1.104 1.00 0.00 C ATOM 937 OE1 GLU A 57 -6.132 7.517 -0.464 1.00 0.00 O ATOM 938 OE2 GLU A 57 -4.930 6.473 -1.993 1.00 0.00 O ATOM 0 H GLU A 57 -8.041 5.107 1.650 1.00 0.00 H new ATOM 0 HA GLU A 57 -9.892 4.275 -0.324 1.00 0.00 H new ATOM 0 HB2 GLU A 57 -8.369 5.256 -1.873 1.00 0.00 H new ATOM 0 HB3 GLU A 57 -8.362 6.287 -0.456 1.00 0.00 H new ATOM 0 HG2 GLU A 57 -6.264 4.886 0.264 1.00 0.00 H new ATOM 0 HG3 GLU A 57 -6.215 4.393 -1.417 1.00 0.00 H new ATOM 945 N THR A 58 -8.858 2.336 -1.529 1.00 0.00 N ATOM 946 CA THR A 58 -8.504 1.034 -2.002 1.00 0.00 C ATOM 947 C THR A 58 -7.448 1.150 -3.047 1.00 0.00 C ATOM 948 O THR A 58 -7.485 2.012 -3.924 1.00 0.00 O ATOM 949 CB THR A 58 -9.616 0.231 -2.610 1.00 0.00 C ATOM 950 OG1 THR A 58 -10.849 0.482 -1.952 1.00 0.00 O ATOM 951 CG2 THR A 58 -9.340 -1.275 -2.458 1.00 0.00 C ATOM 0 H THR A 58 -9.527 2.821 -2.126 1.00 0.00 H new ATOM 0 HA THR A 58 -8.180 0.509 -1.104 1.00 0.00 H new ATOM 0 HB THR A 58 -9.673 0.520 -3.659 1.00 0.00 H new ATOM 0 HG1 THR A 58 -11.557 -0.052 -2.369 1.00 0.00 H new ATOM 0 HG21 THR A 58 -10.157 -1.842 -2.905 1.00 0.00 H new ATOM 0 HG22 THR A 58 -8.406 -1.526 -2.961 1.00 0.00 H new ATOM 0 HG23 THR A 58 -9.261 -1.525 -1.400 1.00 0.00 H new ATOM 959 N VAL A 59 -6.453 0.247 -2.984 1.00 0.00 N ATOM 960 CA VAL A 59 -5.266 0.253 -3.782 1.00 0.00 C ATOM 961 C VAL A 59 -4.958 -1.175 -4.076 1.00 0.00 C ATOM 962 O VAL A 59 -5.319 -2.041 -3.280 1.00 0.00 O ATOM 963 CB VAL A 59 -4.124 0.909 -3.063 1.00 0.00 C ATOM 964 CG1 VAL A 59 -2.846 0.950 -3.919 1.00 0.00 C ATOM 965 CG2 VAL A 59 -4.473 2.360 -2.690 1.00 0.00 C ATOM 0 H VAL A 59 -6.480 -0.538 -2.333 1.00 0.00 H new ATOM 0 HA VAL A 59 -5.416 0.826 -4.697 1.00 0.00 H new ATOM 0 HB VAL A 59 -3.947 0.309 -2.170 1.00 0.00 H new ATOM 0 HG11 VAL A 59 -2.047 1.434 -3.357 1.00 0.00 H new ATOM 0 HG12 VAL A 59 -2.546 -0.066 -4.174 1.00 0.00 H new ATOM 0 HG13 VAL A 59 -3.038 1.512 -4.833 1.00 0.00 H new ATOM 0 HG21 VAL A 59 -3.630 2.815 -2.170 1.00 0.00 H new ATOM 0 HG22 VAL A 59 -4.689 2.927 -3.596 1.00 0.00 H new ATOM 0 HG23 VAL A 59 -5.348 2.368 -2.040 1.00 0.00 H new ATOM 975 N GLU A 60 -4.305 -1.494 -5.207 1.00 0.00 N ATOM 976 CA GLU A 60 -3.811 -2.806 -5.491 1.00 0.00 C ATOM 977 C GLU A 60 -2.358 -2.897 -5.168 1.00 0.00 C ATOM 978 O GLU A 60 -1.592 -1.956 -5.368 1.00 0.00 O ATOM 979 CB GLU A 60 -3.924 -3.215 -6.969 1.00 0.00 C ATOM 980 CG GLU A 60 -5.304 -3.020 -7.598 1.00 0.00 C ATOM 981 CD GLU A 60 -5.198 -2.536 -9.037 1.00 0.00 C ATOM 982 OE1 GLU A 60 -5.122 -3.366 -9.982 1.00 0.00 O ATOM 983 OE2 GLU A 60 -5.201 -1.294 -9.244 1.00 0.00 O ATOM 0 H GLU A 60 -4.115 -0.819 -5.947 1.00 0.00 H new ATOM 0 HA GLU A 60 -4.431 -3.464 -4.882 1.00 0.00 H new ATOM 0 HB2 GLU A 60 -3.197 -2.642 -7.544 1.00 0.00 H new ATOM 0 HB3 GLU A 60 -3.646 -4.265 -7.060 1.00 0.00 H new ATOM 0 HG2 GLU A 60 -5.854 -3.960 -7.569 1.00 0.00 H new ATOM 0 HG3 GLU A 60 -5.874 -2.299 -7.012 1.00 0.00 H new ATOM 990 N PHE A 61 -1.934 -4.064 -4.650 1.00 0.00 N ATOM 991 CA PHE A 61 -0.580 -4.277 -4.241 1.00 0.00 C ATOM 992 C PHE A 61 -0.295 -5.740 -4.228 1.00 0.00 C ATOM 993 O PHE A 61 -1.197 -6.576 -4.171 1.00 0.00 O ATOM 994 CB PHE A 61 -0.303 -3.682 -2.850 1.00 0.00 C ATOM 995 CG PHE A 61 -1.377 -4.006 -1.869 1.00 0.00 C ATOM 996 CD1 PHE A 61 -1.316 -5.150 -1.107 1.00 0.00 C ATOM 997 CD2 PHE A 61 -2.480 -3.190 -1.766 1.00 0.00 C ATOM 998 CE1 PHE A 61 -2.348 -5.471 -0.256 1.00 0.00 C ATOM 999 CE2 PHE A 61 -3.522 -3.519 -0.931 1.00 0.00 C ATOM 1000 CZ PHE A 61 -3.454 -4.659 -0.166 1.00 0.00 C ATOM 0 H PHE A 61 -2.541 -4.872 -4.513 1.00 0.00 H new ATOM 0 HA PHE A 61 0.073 -3.771 -4.953 1.00 0.00 H new ATOM 0 HB2 PHE A 61 0.650 -4.060 -2.479 1.00 0.00 H new ATOM 0 HB3 PHE A 61 -0.206 -2.600 -2.934 1.00 0.00 H new ATOM 0 HD1 PHE A 61 -0.455 -5.798 -1.177 1.00 0.00 H new ATOM 0 HD2 PHE A 61 -2.528 -2.281 -2.347 1.00 0.00 H new ATOM 0 HE1 PHE A 61 -2.289 -6.366 0.345 1.00 0.00 H new ATOM 0 HE2 PHE A 61 -4.393 -2.882 -0.876 1.00 0.00 H new ATOM 0 HZ PHE A 61 -4.264 -4.915 0.501 1.00 0.00 H new ATOM 1010 N ASP A 62 0.988 -6.141 -4.255 1.00 0.00 N ATOM 1011 CA ASP A 62 1.382 -7.484 -3.964 1.00 0.00 C ATOM 1012 C ASP A 62 1.605 -7.569 -2.494 1.00 0.00 C ATOM 1013 O ASP A 62 2.099 -6.611 -1.899 1.00 0.00 O ATOM 1014 CB ASP A 62 2.656 -7.840 -4.749 1.00 0.00 C ATOM 1015 CG ASP A 62 2.533 -7.713 -6.260 1.00 0.00 C ATOM 1016 OD1 ASP A 62 1.424 -7.556 -6.837 1.00 0.00 O ATOM 1017 OD2 ASP A 62 3.600 -7.826 -6.920 1.00 0.00 O ATOM 0 H ASP A 62 1.766 -5.522 -4.483 1.00 0.00 H new ATOM 0 HA ASP A 62 0.613 -8.197 -4.263 1.00 0.00 H new ATOM 0 HB2 ASP A 62 3.467 -7.195 -4.409 1.00 0.00 H new ATOM 0 HB3 ASP A 62 2.940 -8.864 -4.507 1.00 0.00 H new ATOM 1022 N VAL A 63 1.263 -8.672 -1.804 1.00 0.00 N ATOM 1023 CA VAL A 63 1.523 -8.861 -0.412 1.00 0.00 C ATOM 1024 C VAL A 63 2.727 -9.734 -0.313 1.00 0.00 C ATOM 1025 O VAL A 63 2.633 -10.955 -0.429 1.00 0.00 O ATOM 1026 CB VAL A 63 0.425 -9.569 0.325 1.00 0.00 C ATOM 1027 CG1 VAL A 63 0.770 -9.809 1.804 1.00 0.00 C ATOM 1028 CG2 VAL A 63 -0.864 -8.731 0.278 1.00 0.00 C ATOM 0 H VAL A 63 0.786 -9.464 -2.235 1.00 0.00 H new ATOM 0 HA VAL A 63 1.636 -7.872 0.033 1.00 0.00 H new ATOM 0 HB VAL A 63 0.293 -10.532 -0.167 1.00 0.00 H new ATOM 0 HG11 VAL A 63 -0.058 -10.324 2.292 1.00 0.00 H new ATOM 0 HG12 VAL A 63 1.670 -10.421 1.873 1.00 0.00 H new ATOM 0 HG13 VAL A 63 0.943 -8.852 2.297 1.00 0.00 H new ATOM 0 HG21 VAL A 63 -1.656 -9.252 0.815 1.00 0.00 H new ATOM 0 HG22 VAL A 63 -0.685 -7.762 0.745 1.00 0.00 H new ATOM 0 HG23 VAL A 63 -1.165 -8.584 -0.759 1.00 0.00 H new ATOM 1038 N VAL A 64 3.925 -9.155 -0.114 1.00 0.00 N ATOM 1039 CA VAL A 64 5.118 -9.899 -0.368 1.00 0.00 C ATOM 1040 C VAL A 64 5.967 -9.939 0.856 1.00 0.00 C ATOM 1041 O VAL A 64 5.953 -9.017 1.670 1.00 0.00 O ATOM 1042 CB VAL A 64 5.798 -9.469 -1.634 1.00 0.00 C ATOM 1043 CG1 VAL A 64 5.174 -10.245 -2.805 1.00 0.00 C ATOM 1044 CG2 VAL A 64 5.608 -7.962 -1.878 1.00 0.00 C ATOM 0 H VAL A 64 4.066 -8.199 0.213 1.00 0.00 H new ATOM 0 HA VAL A 64 4.867 -10.939 -0.575 1.00 0.00 H new ATOM 0 HB VAL A 64 6.865 -9.673 -1.551 1.00 0.00 H new ATOM 0 HG11 VAL A 64 5.655 -9.947 -3.737 1.00 0.00 H new ATOM 0 HG12 VAL A 64 5.316 -11.314 -2.650 1.00 0.00 H new ATOM 0 HG13 VAL A 64 4.108 -10.025 -2.860 1.00 0.00 H new ATOM 0 HG21 VAL A 64 6.111 -7.677 -2.802 1.00 0.00 H new ATOM 0 HG22 VAL A 64 4.544 -7.738 -1.960 1.00 0.00 H new ATOM 0 HG23 VAL A 64 6.034 -7.402 -1.045 1.00 0.00 H new ATOM 1054 N GLU A 65 6.671 -11.062 1.090 1.00 0.00 N ATOM 1055 CA GLU A 65 7.377 -11.347 2.301 1.00 0.00 C ATOM 1056 C GLU A 65 8.431 -10.343 2.618 1.00 0.00 C ATOM 1057 O GLU A 65 9.460 -10.184 1.964 1.00 0.00 O ATOM 1058 CB GLU A 65 7.988 -12.752 2.425 1.00 0.00 C ATOM 1059 CG GLU A 65 8.478 -13.117 3.828 1.00 0.00 C ATOM 1060 CD GLU A 65 9.466 -14.275 3.808 1.00 0.00 C ATOM 1061 OE1 GLU A 65 10.675 -13.985 3.596 1.00 0.00 O ATOM 1062 OE2 GLU A 65 9.072 -15.451 4.027 1.00 0.00 O ATOM 0 H GLU A 65 6.751 -11.808 0.399 1.00 0.00 H new ATOM 0 HA GLU A 65 6.570 -11.293 3.031 1.00 0.00 H new ATOM 0 HB2 GLU A 65 7.244 -13.485 2.113 1.00 0.00 H new ATOM 0 HB3 GLU A 65 8.825 -12.832 1.731 1.00 0.00 H new ATOM 0 HG2 GLU A 65 8.950 -12.247 4.284 1.00 0.00 H new ATOM 0 HG3 GLU A 65 7.624 -13.381 4.452 1.00 0.00 H new ATOM 1069 N GLY A 66 8.116 -9.616 3.705 1.00 0.00 N ATOM 1070 CA GLY A 66 8.885 -8.557 4.284 1.00 0.00 C ATOM 1071 C GLY A 66 9.860 -9.045 5.299 1.00 0.00 C ATOM 1072 O GLY A 66 10.666 -9.942 5.053 1.00 0.00 O ATOM 0 H GLY A 66 7.252 -9.784 4.220 1.00 0.00 H new ATOM 0 HA2 GLY A 66 9.421 -8.029 3.495 1.00 0.00 H new ATOM 0 HA3 GLY A 66 8.212 -7.837 4.749 1.00 0.00 H new ATOM 1076 N GLU A 67 9.825 -8.439 6.500 1.00 0.00 N ATOM 1077 CA GLU A 67 10.720 -8.737 7.576 1.00 0.00 C ATOM 1078 C GLU A 67 10.037 -9.632 8.552 1.00 0.00 C ATOM 1079 O GLU A 67 10.321 -10.824 8.650 1.00 0.00 O ATOM 1080 CB GLU A 67 11.181 -7.434 8.251 1.00 0.00 C ATOM 1081 CG GLU A 67 11.850 -6.469 7.270 1.00 0.00 C ATOM 1082 CD GLU A 67 12.529 -5.331 8.018 1.00 0.00 C ATOM 1083 OE1 GLU A 67 13.659 -5.535 8.539 1.00 0.00 O ATOM 1084 OE2 GLU A 67 11.929 -4.225 8.078 1.00 0.00 O ATOM 0 H GLU A 67 9.147 -7.713 6.731 1.00 0.00 H new ATOM 0 HA GLU A 67 11.602 -9.249 7.191 1.00 0.00 H new ATOM 0 HB2 GLU A 67 10.323 -6.943 8.710 1.00 0.00 H new ATOM 0 HB3 GLU A 67 11.879 -7.672 9.054 1.00 0.00 H new ATOM 0 HG2 GLU A 67 12.584 -7.005 6.668 1.00 0.00 H new ATOM 0 HG3 GLU A 67 11.106 -6.067 6.582 1.00 0.00 H new ATOM 1091 N LYS A 68 9.059 -9.093 9.303 1.00 0.00 N ATOM 1092 CA LYS A 68 8.277 -9.830 10.246 1.00 0.00 C ATOM 1093 C LYS A 68 7.143 -10.547 9.596 1.00 0.00 C ATOM 1094 O LYS A 68 6.674 -11.576 10.079 1.00 0.00 O ATOM 1095 CB LYS A 68 7.750 -8.902 11.354 1.00 0.00 C ATOM 1096 CG LYS A 68 6.895 -7.725 10.880 1.00 0.00 C ATOM 1097 CD LYS A 68 6.473 -6.776 12.003 1.00 0.00 C ATOM 1098 CE LYS A 68 5.577 -7.373 13.090 1.00 0.00 C ATOM 1099 NZ LYS A 68 4.331 -7.904 12.492 1.00 0.00 N ATOM 0 H LYS A 68 8.804 -8.107 9.251 1.00 0.00 H new ATOM 0 HA LYS A 68 8.932 -10.581 10.688 1.00 0.00 H new ATOM 0 HB2 LYS A 68 7.162 -9.497 12.052 1.00 0.00 H new ATOM 0 HB3 LYS A 68 8.602 -8.509 11.909 1.00 0.00 H new ATOM 0 HG2 LYS A 68 7.452 -7.162 10.131 1.00 0.00 H new ATOM 0 HG3 LYS A 68 6.002 -8.111 10.389 1.00 0.00 H new ATOM 0 HD2 LYS A 68 7.373 -6.385 12.477 1.00 0.00 H new ATOM 0 HD3 LYS A 68 5.953 -5.928 11.558 1.00 0.00 H new ATOM 0 HE2 LYS A 68 6.107 -8.170 13.611 1.00 0.00 H new ATOM 0 HE3 LYS A 68 5.337 -6.612 13.832 1.00 0.00 H new ATOM 0 HZ1 LYS A 68 3.569 -7.880 13.199 1.00 0.00 H new ATOM 0 HZ2 LYS A 68 4.062 -7.321 11.674 1.00 0.00 H new ATOM 0 HZ3 LYS A 68 4.485 -8.885 12.182 1.00 0.00 H new ATOM 1113 N GLY A 69 6.666 -10.034 8.447 1.00 0.00 N ATOM 1114 CA GLY A 69 5.429 -10.451 7.865 1.00 0.00 C ATOM 1115 C GLY A 69 5.359 -10.070 6.426 1.00 0.00 C ATOM 1116 O GLY A 69 5.731 -10.856 5.554 1.00 0.00 O ATOM 0 H GLY A 69 7.151 -9.314 7.911 1.00 0.00 H new ATOM 0 HA2 GLY A 69 5.323 -11.531 7.964 1.00 0.00 H new ATOM 0 HA3 GLY A 69 4.598 -9.998 8.405 1.00 0.00 H new ATOM 1120 N ALA A 70 4.859 -8.862 6.111 1.00 0.00 N ATOM 1121 CA ALA A 70 4.634 -8.487 4.750 1.00 0.00 C ATOM 1122 C ALA A 70 4.895 -7.052 4.444 1.00 0.00 C ATOM 1123 O ALA A 70 4.732 -6.144 5.257 1.00 0.00 O ATOM 1124 CB ALA A 70 3.209 -8.875 4.318 1.00 0.00 C ATOM 0 H ALA A 70 4.611 -8.148 6.796 1.00 0.00 H new ATOM 0 HA ALA A 70 5.371 -9.044 4.171 1.00 0.00 H new ATOM 0 HB1 ALA A 70 3.052 -8.584 3.280 1.00 0.00 H new ATOM 0 HB2 ALA A 70 3.080 -9.953 4.416 1.00 0.00 H new ATOM 0 HB3 ALA A 70 2.485 -8.364 4.952 1.00 0.00 H new ATOM 1130 N GLU A 71 5.324 -6.812 3.191 1.00 0.00 N ATOM 1131 CA GLU A 71 5.437 -5.534 2.560 1.00 0.00 C ATOM 1132 C GLU A 71 4.625 -5.496 1.311 1.00 0.00 C ATOM 1133 O GLU A 71 3.793 -6.371 1.077 1.00 0.00 O ATOM 1134 CB GLU A 71 6.910 -5.172 2.308 1.00 0.00 C ATOM 1135 CG GLU A 71 7.726 -6.037 1.344 1.00 0.00 C ATOM 1136 CD GLU A 71 9.166 -5.568 1.195 1.00 0.00 C ATOM 1137 OE1 GLU A 71 9.587 -4.603 1.888 1.00 0.00 O ATOM 1138 OE2 GLU A 71 9.894 -6.155 0.351 1.00 0.00 O ATOM 0 H GLU A 71 5.613 -7.571 2.574 1.00 0.00 H new ATOM 0 HA GLU A 71 5.036 -4.775 3.232 1.00 0.00 H new ATOM 0 HB2 GLU A 71 6.940 -4.147 1.938 1.00 0.00 H new ATOM 0 HB3 GLU A 71 7.421 -5.178 3.271 1.00 0.00 H new ATOM 0 HG2 GLU A 71 7.721 -7.068 1.697 1.00 0.00 H new ATOM 0 HG3 GLU A 71 7.246 -6.033 0.366 1.00 0.00 H new ATOM 1145 N ALA A 72 4.868 -4.530 0.407 1.00 0.00 N ATOM 1146 CA ALA A 72 4.003 -4.292 -0.706 1.00 0.00 C ATOM 1147 C ALA A 72 4.794 -3.832 -1.882 1.00 0.00 C ATOM 1148 O ALA A 72 5.685 -2.991 -1.789 1.00 0.00 O ATOM 1149 CB ALA A 72 2.956 -3.213 -0.390 1.00 0.00 C ATOM 0 H ALA A 72 5.674 -3.907 0.449 1.00 0.00 H new ATOM 0 HA ALA A 72 3.497 -5.233 -0.923 1.00 0.00 H new ATOM 0 HB1 ALA A 72 2.317 -3.060 -1.260 1.00 0.00 H new ATOM 0 HB2 ALA A 72 2.347 -3.533 0.455 1.00 0.00 H new ATOM 0 HB3 ALA A 72 3.460 -2.279 -0.141 1.00 0.00 H new ATOM 1155 N ALA A 73 4.506 -4.435 -3.050 1.00 0.00 N ATOM 1156 CA ALA A 73 5.180 -4.189 -4.287 1.00 0.00 C ATOM 1157 C ALA A 73 4.161 -4.004 -5.357 1.00 0.00 C ATOM 1158 O ALA A 73 2.999 -4.361 -5.168 1.00 0.00 O ATOM 1159 CB ALA A 73 6.122 -5.356 -4.624 1.00 0.00 C ATOM 0 H ALA A 73 3.764 -5.130 -3.135 1.00 0.00 H new ATOM 0 HA ALA A 73 5.787 -3.287 -4.206 1.00 0.00 H new ATOM 0 HB1 ALA A 73 6.628 -5.154 -5.568 1.00 0.00 H new ATOM 0 HB2 ALA A 73 6.863 -5.466 -3.832 1.00 0.00 H new ATOM 0 HB3 ALA A 73 5.544 -6.276 -4.711 1.00 0.00 H new ATOM 1165 N ASN A 74 4.547 -3.407 -6.500 1.00 0.00 N ATOM 1166 CA ASN A 74 3.704 -3.123 -7.620 1.00 0.00 C ATOM 1167 C ASN A 74 2.442 -2.403 -7.292 1.00 0.00 C ATOM 1168 O ASN A 74 1.344 -2.819 -7.657 1.00 0.00 O ATOM 1169 CB ASN A 74 3.413 -4.390 -8.443 1.00 0.00 C ATOM 1170 CG ASN A 74 4.723 -4.942 -8.983 1.00 0.00 C ATOM 1171 OD1 ASN A 74 5.296 -4.384 -9.918 1.00 0.00 O ATOM 1172 ND2 ASN A 74 5.224 -6.058 -8.389 1.00 0.00 N ATOM 0 H ASN A 74 5.509 -3.104 -6.650 1.00 0.00 H new ATOM 0 HA ASN A 74 4.283 -2.426 -8.226 1.00 0.00 H new ATOM 0 HB2 ASN A 74 2.917 -5.136 -7.822 1.00 0.00 H new ATOM 0 HB3 ASN A 74 2.735 -4.158 -9.265 1.00 0.00 H new ATOM 0 HD21 ASN A 74 6.103 -6.459 -8.717 1.00 0.00 H new ATOM 0 HD22 ASN A 74 4.721 -6.494 -7.616 1.00 0.00 H new ATOM 1179 N VAL A 75 2.556 -1.281 -6.559 1.00 0.00 N ATOM 1180 CA VAL A 75 1.457 -0.638 -5.909 1.00 0.00 C ATOM 1181 C VAL A 75 0.848 0.424 -6.760 1.00 0.00 C ATOM 1182 O VAL A 75 1.543 1.278 -7.309 1.00 0.00 O ATOM 1183 CB VAL A 75 1.864 -0.088 -4.573 1.00 0.00 C ATOM 1184 CG1 VAL A 75 0.634 0.381 -3.778 1.00 0.00 C ATOM 1185 CG2 VAL A 75 2.619 -1.154 -3.763 1.00 0.00 C ATOM 0 H VAL A 75 3.446 -0.804 -6.414 1.00 0.00 H new ATOM 0 HA VAL A 75 0.693 -1.398 -5.745 1.00 0.00 H new ATOM 0 HB VAL A 75 2.519 0.765 -4.747 1.00 0.00 H new ATOM 0 HG11 VAL A 75 0.953 0.776 -2.813 1.00 0.00 H new ATOM 0 HG12 VAL A 75 0.116 1.161 -4.336 1.00 0.00 H new ATOM 0 HG13 VAL A 75 -0.040 -0.461 -3.620 1.00 0.00 H new ATOM 0 HG21 VAL A 75 2.908 -0.740 -2.797 1.00 0.00 H new ATOM 0 HG22 VAL A 75 1.974 -2.019 -3.609 1.00 0.00 H new ATOM 0 HG23 VAL A 75 3.512 -1.460 -4.308 1.00 0.00 H new ATOM 1195 N THR A 76 -0.487 0.399 -6.920 1.00 0.00 N ATOM 1196 CA THR A 76 -1.215 1.283 -7.776 1.00 0.00 C ATOM 1197 C THR A 76 -1.780 2.457 -7.054 1.00 0.00 C ATOM 1198 O THR A 76 -1.116 3.118 -6.255 1.00 0.00 O ATOM 1199 CB THR A 76 -2.268 0.583 -8.584 1.00 0.00 C ATOM 1200 OG1 THR A 76 -3.279 -0.014 -7.787 1.00 0.00 O ATOM 1201 CG2 THR A 76 -1.617 -0.559 -9.385 1.00 0.00 C ATOM 0 H THR A 76 -1.085 -0.267 -6.431 1.00 0.00 H new ATOM 0 HA THR A 76 -0.476 1.666 -8.480 1.00 0.00 H new ATOM 0 HB THR A 76 -2.719 1.345 -9.219 1.00 0.00 H new ATOM 0 HG1 THR A 76 -4.160 0.254 -8.122 1.00 0.00 H new ATOM 0 HG21 THR A 76 -2.378 -1.071 -9.974 1.00 0.00 H new ATOM 0 HG22 THR A 76 -0.858 -0.149 -10.051 1.00 0.00 H new ATOM 0 HG23 THR A 76 -1.153 -1.267 -8.698 1.00 0.00 H new ATOM 1209 N GLY A 77 -3.057 2.798 -7.302 1.00 0.00 N ATOM 1210 CA GLY A 77 -3.779 3.868 -6.686 1.00 0.00 C ATOM 1211 C GLY A 77 -5.140 3.937 -7.291 1.00 0.00 C ATOM 1212 O GLY A 77 -5.408 3.166 -8.212 1.00 0.00 O ATOM 0 H GLY A 77 -3.624 2.290 -7.981 1.00 0.00 H new ATOM 0 HA2 GLY A 77 -3.851 3.705 -5.611 1.00 0.00 H new ATOM 0 HA3 GLY A 77 -3.253 4.812 -6.831 1.00 0.00 H new