USER MOD reduce.3.24.130724 H: found=0, std=0, add=292, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 290 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 Single : A 1 CYS N :NH3+ -143:sc= 0.395 (180deg=0.0847) USER MOD Single : A 3 SER OG : rot 180:sc= 0.00728 USER MOD Single : A 4 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 5 ASN : amide:sc= -0.653 X(o=-0.65,f=-0.67) USER MOD Single : A 10 ASN : amide:sc= -0.965 K(o=-0.97,f=-16!) USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD Single : A 15 THR OG1 : rot -48:sc= 0.438 USER MOD Single : A 16 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 22 ASN : amide:sc= -1.73 X(o=-1.7,f=-1.9) USER MOD Single : A 24 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 29 THR OG1 : rot 180:sc= 0 USER MOD Single : A 33 LYS NZ :NH3+ -151:sc= -0.13 (180deg=-0.549) USER MOD Single : A 36 ASN : amide:sc= -0.702 K(o=-0.7,f=-1.6) USER MOD Single : A 37 SER OG : rot 180:sc= 0 USER MOD Single : A 41 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N CYS A 1 2.068 -1.257 0.530 1.00 23.11 N ATOM 2 CA CYS A 1 2.664 -1.093 -0.790 1.00 42.22 C ATOM 3 C CYS A 1 3.811 -2.079 -0.996 1.00 54.21 C ATOM 4 O CYS A 1 4.356 -2.621 -0.036 1.00 23.32 O ATOM 5 CB CYS A 1 3.171 0.340 -0.970 1.00 33.35 C ATOM 6 SG CYS A 1 4.254 0.919 0.375 1.00 4.03 S ATOM 0 H1 CYS A 1 1.040 -1.116 0.466 1.00 23.11 H new ATOM 0 H2 CYS A 1 2.265 -2.215 0.883 1.00 23.11 H new ATOM 0 H3 CYS A 1 2.474 -0.557 1.183 1.00 23.11 H new ATOM 0 HA CYS A 1 1.895 -1.296 -1.535 1.00 42.22 H new ATOM 0 HB2 CYS A 1 3.713 0.406 -1.913 1.00 33.35 H new ATOM 0 HB3 CYS A 1 2.315 1.010 -1.047 1.00 33.35 H new ATOM 11 N ALA A 2 4.170 -2.305 -2.255 1.00 41.04 N ATOM 12 CA ALA A 2 5.252 -3.223 -2.588 1.00 24.13 C ATOM 13 C ALA A 2 6.609 -2.625 -2.231 1.00 12.14 C ATOM 14 O ALA A 2 6.881 -1.461 -2.523 1.00 51.42 O ATOM 15 CB ALA A 2 5.204 -3.583 -4.065 1.00 44.34 C ATOM 0 H ALA A 2 3.727 -1.865 -3.062 1.00 41.04 H new ATOM 0 HA ALA A 2 5.118 -4.131 -2.000 1.00 24.13 H new ATOM 0 HB1 ALA A 2 6.018 -4.269 -4.299 1.00 44.34 H new ATOM 0 HB2 ALA A 2 4.251 -4.060 -4.292 1.00 44.34 H new ATOM 0 HB3 ALA A 2 5.309 -2.678 -4.664 1.00 44.34 H new ATOM 21 N SER A 3 7.456 -3.429 -1.596 1.00 43.41 N ATOM 22 CA SER A 3 8.783 -2.977 -1.195 1.00 4.41 C ATOM 23 C SER A 3 9.725 -2.923 -2.394 1.00 73.14 C ATOM 24 O SER A 3 9.305 -3.107 -3.537 1.00 51.11 O ATOM 25 CB SER A 3 9.358 -3.903 -0.122 1.00 63.50 C ATOM 26 OG SER A 3 10.220 -3.197 0.754 1.00 73.21 O ATOM 0 H SER A 3 7.247 -4.396 -1.348 1.00 43.41 H new ATOM 0 HA SER A 3 8.688 -1.972 -0.785 1.00 4.41 H new ATOM 0 HB2 SER A 3 8.545 -4.353 0.448 1.00 63.50 H new ATOM 0 HB3 SER A 3 9.905 -4.718 -0.596 1.00 63.50 H new ATOM 0 HG SER A 3 10.573 -3.811 1.431 1.00 73.21 H new ATOM 32 N LYS A 4 11.001 -2.670 -2.126 1.00 1.32 N ATOM 33 CA LYS A 4 12.005 -2.593 -3.181 1.00 13.43 C ATOM 34 C LYS A 4 12.193 -3.949 -3.853 1.00 52.20 C ATOM 35 O LYS A 4 12.561 -4.927 -3.205 1.00 34.52 O ATOM 36 CB LYS A 4 13.338 -2.105 -2.610 1.00 23.34 C ATOM 37 CG LYS A 4 14.316 -1.629 -3.670 1.00 0.54 C ATOM 38 CD LYS A 4 14.900 -0.270 -3.319 1.00 61.31 C ATOM 39 CE LYS A 4 15.922 0.180 -4.351 1.00 44.13 C ATOM 40 NZ LYS A 4 17.291 -0.311 -4.028 1.00 14.44 N ATOM 0 H LYS A 4 11.365 -2.515 -1.186 1.00 1.32 H new ATOM 0 HA LYS A 4 11.656 -1.882 -3.930 1.00 13.43 H new ATOM 0 HB2 LYS A 4 13.148 -1.290 -1.911 1.00 23.34 H new ATOM 0 HB3 LYS A 4 13.797 -2.913 -2.040 1.00 23.34 H new ATOM 0 HG2 LYS A 4 15.121 -2.356 -3.776 1.00 0.54 H new ATOM 0 HG3 LYS A 4 13.810 -1.571 -4.634 1.00 0.54 H new ATOM 0 HD2 LYS A 4 14.099 0.466 -3.254 1.00 61.31 H new ATOM 0 HD3 LYS A 4 15.370 -0.317 -2.337 1.00 61.31 H new ATOM 0 HE2 LYS A 4 15.628 -0.184 -5.335 1.00 44.13 H new ATOM 0 HE3 LYS A 4 15.930 1.269 -4.403 1.00 44.13 H new ATOM 0 HZ1 LYS A 4 17.958 0.017 -4.755 1.00 14.44 H new ATOM 0 HZ2 LYS A 4 17.582 0.057 -3.100 1.00 14.44 H new ATOM 0 HZ3 LYS A 4 17.290 -1.351 -4.003 1.00 14.44 H new ATOM 54 N ASN A 5 11.939 -3.998 -5.157 1.00 21.23 N ATOM 55 CA ASN A 5 12.082 -5.235 -5.917 1.00 14.32 C ATOM 56 C ASN A 5 10.995 -6.235 -5.536 1.00 74.44 C ATOM 57 O ASN A 5 11.166 -7.443 -5.699 1.00 35.15 O ATOM 58 CB ASN A 5 13.462 -5.849 -5.677 1.00 43.22 C ATOM 59 CG ASN A 5 14.555 -4.800 -5.595 1.00 20.53 C ATOM 60 OD1 ASN A 5 14.632 -3.901 -6.432 1.00 63.30 O ATOM 61 ND2 ASN A 5 15.407 -4.912 -4.582 1.00 34.11 N ATOM 0 H ASN A 5 11.633 -3.196 -5.709 1.00 21.23 H new ATOM 0 HA ASN A 5 11.977 -4.996 -6.975 1.00 14.32 H new ATOM 0 HB2 ASN A 5 13.445 -6.425 -4.752 1.00 43.22 H new ATOM 0 HB3 ASN A 5 13.691 -6.547 -6.482 1.00 43.22 H new ATOM 0 HD21 ASN A 5 16.163 -4.236 -4.475 1.00 34.11 H new ATOM 0 HD22 ASN A 5 15.305 -5.674 -3.912 1.00 34.11 H new ATOM 68 N GLU A 6 9.877 -5.723 -5.031 1.00 20.24 N ATOM 69 CA GLU A 6 8.762 -6.573 -4.627 1.00 45.52 C ATOM 70 C GLU A 6 7.747 -6.710 -5.757 1.00 74.35 C ATOM 71 O GLU A 6 7.700 -5.884 -6.669 1.00 2.12 O ATOM 72 CB GLU A 6 8.082 -6.001 -3.382 1.00 33.23 C ATOM 73 CG GLU A 6 8.737 -6.429 -2.079 1.00 62.14 C ATOM 74 CD GLU A 6 8.714 -7.932 -1.881 1.00 64.32 C ATOM 75 OE1 GLU A 6 7.632 -8.535 -2.040 1.00 12.40 O ATOM 76 OE2 GLU A 6 9.778 -8.506 -1.567 1.00 70.12 O ATOM 0 H GLU A 6 9.719 -4.725 -4.892 1.00 20.24 H new ATOM 0 HA GLU A 6 9.157 -7.562 -4.394 1.00 45.52 H new ATOM 0 HB2 GLU A 6 8.089 -4.913 -3.442 1.00 33.23 H new ATOM 0 HB3 GLU A 6 7.038 -6.313 -3.373 1.00 33.23 H new ATOM 0 HG2 GLU A 6 9.770 -6.080 -2.064 1.00 62.14 H new ATOM 0 HG3 GLU A 6 8.226 -5.948 -1.245 1.00 62.14 H new ATOM 83 N ARG A 7 6.935 -7.761 -5.691 1.00 0.31 N ATOM 84 CA ARG A 7 5.921 -8.008 -6.709 1.00 21.52 C ATOM 85 C ARG A 7 4.747 -7.047 -6.552 1.00 11.20 C ATOM 86 O ARG A 7 4.094 -7.012 -5.508 1.00 42.23 O ATOM 87 CB ARG A 7 5.426 -9.453 -6.624 1.00 73.44 C ATOM 88 CG ARG A 7 6.339 -10.452 -7.317 1.00 11.23 C ATOM 89 CD ARG A 7 6.619 -11.657 -6.433 1.00 13.04 C ATOM 90 NE ARG A 7 6.644 -12.902 -7.196 1.00 3.30 N ATOM 91 CZ ARG A 7 7.163 -14.035 -6.737 1.00 22.03 C ATOM 92 NH1 ARG A 7 7.696 -14.080 -5.524 1.00 23.24 N ATOM 93 NH2 ARG A 7 7.149 -15.126 -7.491 1.00 60.42 N ATOM 0 H ARG A 7 6.960 -8.454 -4.943 1.00 0.31 H new ATOM 0 HA ARG A 7 6.375 -7.843 -7.686 1.00 21.52 H new ATOM 0 HB2 ARG A 7 5.325 -9.732 -5.575 1.00 73.44 H new ATOM 0 HB3 ARG A 7 4.432 -9.514 -7.067 1.00 73.44 H new ATOM 0 HG2 ARG A 7 5.879 -10.782 -8.248 1.00 11.23 H new ATOM 0 HG3 ARG A 7 7.279 -9.966 -7.580 1.00 11.23 H new ATOM 0 HD2 ARG A 7 7.576 -11.522 -5.928 1.00 13.04 H new ATOM 0 HD3 ARG A 7 5.856 -11.723 -5.657 1.00 13.04 H new ATOM 0 HE ARG A 7 6.241 -12.901 -8.133 1.00 3.30 H new ATOM 0 HH11 ARG A 7 7.708 -13.243 -4.941 1.00 23.24 H new ATOM 0 HH12 ARG A 7 8.094 -14.951 -5.174 1.00 23.24 H new ATOM 0 HH21 ARG A 7 6.739 -15.095 -8.425 1.00 60.42 H new ATOM 0 HH22 ARG A 7 7.548 -15.996 -7.137 1.00 60.42 H new ATOM 107 N CYS A 8 4.484 -6.267 -7.595 1.00 72.34 N ATOM 108 CA CYS A 8 3.390 -5.304 -7.575 1.00 34.25 C ATOM 109 C CYS A 8 2.320 -5.674 -8.598 1.00 51.22 C ATOM 110 O CYS A 8 2.380 -6.734 -9.219 1.00 42.04 O ATOM 111 CB CYS A 8 3.916 -3.896 -7.857 1.00 44.11 C ATOM 112 SG CYS A 8 4.750 -3.723 -9.468 1.00 32.03 S ATOM 0 H CYS A 8 5.015 -6.283 -8.466 1.00 72.34 H new ATOM 0 HA CYS A 8 2.940 -5.324 -6.582 1.00 34.25 H new ATOM 0 HB2 CYS A 8 3.084 -3.193 -7.813 1.00 44.11 H new ATOM 0 HB3 CYS A 8 4.613 -3.615 -7.067 1.00 44.11 H new ATOM 117 N GLY A 9 1.341 -4.790 -8.768 1.00 72.43 N ATOM 118 CA GLY A 9 0.272 -5.041 -9.717 1.00 72.41 C ATOM 119 C GLY A 9 0.199 -3.985 -10.801 1.00 40.44 C ATOM 120 O GLY A 9 0.752 -2.896 -10.654 1.00 12.41 O ATOM 0 H GLY A 9 1.269 -3.905 -8.266 1.00 72.43 H new ATOM 0 HA2 GLY A 9 0.420 -6.019 -10.176 1.00 72.41 H new ATOM 0 HA3 GLY A 9 -0.679 -5.079 -9.186 1.00 72.41 H new ATOM 124 N ASN A 10 -0.484 -4.307 -11.895 1.00 61.21 N ATOM 125 CA ASN A 10 -0.625 -3.378 -13.010 1.00 1.40 C ATOM 126 C ASN A 10 -1.763 -3.803 -13.933 1.00 21.44 C ATOM 127 O ASN A 10 -1.684 -4.837 -14.596 1.00 51.21 O ATOM 128 CB ASN A 10 0.683 -3.294 -13.800 1.00 12.11 C ATOM 129 CG ASN A 10 0.683 -2.153 -14.799 1.00 32.01 C ATOM 130 OD1 ASN A 10 -0.372 -1.723 -15.267 1.00 24.01 O ATOM 131 ND2 ASN A 10 1.869 -1.657 -15.130 1.00 62.25 N ATOM 0 H ASN A 10 -0.948 -5.205 -12.033 1.00 61.21 H new ATOM 0 HA ASN A 10 -0.860 -2.395 -12.603 1.00 1.40 H new ATOM 0 HB2 ASN A 10 1.515 -3.167 -13.107 1.00 12.11 H new ATOM 0 HB3 ASN A 10 0.847 -4.234 -14.326 1.00 12.11 H new ATOM 0 HD21 ASN A 10 1.932 -0.888 -15.797 1.00 62.25 H new ATOM 0 HD22 ASN A 10 2.717 -2.045 -14.717 1.00 62.25 H new ATOM 138 N ALA A 11 -2.820 -2.999 -13.969 1.00 52.02 N ATOM 139 CA ALA A 11 -3.973 -3.291 -14.812 1.00 11.50 C ATOM 140 C ALA A 11 -3.580 -3.331 -16.285 1.00 33.21 C ATOM 141 O ALA A 11 -4.188 -4.049 -17.081 1.00 10.34 O ATOM 142 CB ALA A 11 -5.068 -2.259 -14.584 1.00 41.21 C ATOM 0 H ALA A 11 -2.902 -2.140 -13.424 1.00 52.02 H new ATOM 0 HA ALA A 11 -4.353 -4.275 -14.537 1.00 11.50 H new ATOM 0 HB1 ALA A 11 -5.923 -2.489 -15.220 1.00 41.21 H new ATOM 0 HB2 ALA A 11 -5.377 -2.281 -13.539 1.00 41.21 H new ATOM 0 HB3 ALA A 11 -4.690 -1.267 -14.830 1.00 41.21 H new ATOM 148 N LEU A 12 -2.562 -2.557 -16.642 1.00 44.01 N ATOM 149 CA LEU A 12 -2.088 -2.504 -18.021 1.00 3.12 C ATOM 150 C LEU A 12 -1.621 -3.878 -18.489 1.00 60.44 C ATOM 151 O LEU A 12 -1.560 -4.149 -19.689 1.00 13.00 O ATOM 152 CB LEU A 12 -0.946 -1.494 -18.150 1.00 13.21 C ATOM 153 CG LEU A 12 -1.238 -0.083 -17.638 1.00 42.45 C ATOM 154 CD1 LEU A 12 -0.046 0.830 -17.881 1.00 25.13 C ATOM 155 CD2 LEU A 12 -2.485 0.479 -18.305 1.00 35.14 C ATOM 0 H LEU A 12 -2.048 -1.957 -15.996 1.00 44.01 H new ATOM 0 HA LEU A 12 -2.918 -2.188 -18.653 1.00 3.12 H new ATOM 0 HB2 LEU A 12 -0.081 -1.883 -17.612 1.00 13.21 H new ATOM 0 HB3 LEU A 12 -0.664 -1.427 -19.201 1.00 13.21 H new ATOM 0 HG LEU A 12 -1.417 -0.137 -16.564 1.00 42.45 H new ATOM 0 HD11 LEU A 12 -0.272 1.830 -17.510 1.00 25.13 H new ATOM 0 HD12 LEU A 12 0.826 0.437 -17.358 1.00 25.13 H new ATOM 0 HD13 LEU A 12 0.164 0.878 -18.950 1.00 25.13 H new ATOM 0 HD21 LEU A 12 -2.678 1.484 -17.929 1.00 35.14 H new ATOM 0 HD22 LEU A 12 -2.334 0.518 -19.384 1.00 35.14 H new ATOM 0 HD23 LEU A 12 -3.338 -0.162 -18.081 1.00 35.14 H new ATOM 167 N TYR A 13 -1.294 -4.743 -17.536 1.00 34.34 N ATOM 168 CA TYR A 13 -0.833 -6.090 -17.850 1.00 70.24 C ATOM 169 C TYR A 13 -1.807 -7.138 -17.320 1.00 53.42 C ATOM 170 O TYR A 13 -1.453 -8.304 -17.155 1.00 32.21 O ATOM 171 CB TYR A 13 0.558 -6.326 -17.260 1.00 62.32 C ATOM 172 CG TYR A 13 1.681 -5.806 -18.129 1.00 71.11 C ATOM 173 CD1 TYR A 13 2.042 -4.465 -18.103 1.00 1.24 C ATOM 174 CD2 TYR A 13 2.381 -6.657 -18.976 1.00 3.51 C ATOM 175 CE1 TYR A 13 3.067 -3.985 -18.895 1.00 73.24 C ATOM 176 CE2 TYR A 13 3.408 -6.186 -19.771 1.00 43.11 C ATOM 177 CZ TYR A 13 3.747 -4.850 -19.728 1.00 11.43 C ATOM 178 OH TYR A 13 4.769 -4.376 -20.518 1.00 1.01 O ATOM 0 H TYR A 13 -1.340 -4.535 -16.538 1.00 34.34 H new ATOM 0 HA TYR A 13 -0.782 -6.185 -18.935 1.00 70.24 H new ATOM 0 HB2 TYR A 13 0.615 -5.847 -16.282 1.00 62.32 H new ATOM 0 HB3 TYR A 13 0.699 -7.395 -17.100 1.00 62.32 H new ATOM 0 HD1 TYR A 13 1.512 -3.786 -17.452 1.00 1.24 H new ATOM 0 HD2 TYR A 13 2.118 -7.704 -19.013 1.00 3.51 H new ATOM 0 HE1 TYR A 13 3.335 -2.939 -18.862 1.00 73.24 H new ATOM 0 HE2 TYR A 13 3.943 -6.861 -20.423 1.00 43.11 H new ATOM 0 HH TYR A 13 5.145 -5.113 -21.044 1.00 1.01 H new ATOM 188 N GLY A 14 -3.039 -6.711 -17.056 1.00 24.14 N ATOM 189 CA GLY A 14 -4.046 -7.623 -16.547 1.00 74.23 C ATOM 190 C GLY A 14 -3.613 -8.312 -15.268 1.00 52.33 C ATOM 191 O GLY A 14 -4.081 -9.407 -14.954 1.00 3.21 O ATOM 0 H GLY A 14 -3.357 -5.750 -17.186 1.00 24.14 H new ATOM 0 HA2 GLY A 14 -4.970 -7.074 -16.365 1.00 74.23 H new ATOM 0 HA3 GLY A 14 -4.266 -8.375 -17.304 1.00 74.23 H new ATOM 195 N THR A 15 -2.715 -7.670 -14.527 1.00 41.14 N ATOM 196 CA THR A 15 -2.216 -8.228 -13.277 1.00 70.21 C ATOM 197 C THR A 15 -2.703 -7.419 -12.081 1.00 2.34 C ATOM 198 O THR A 15 -2.519 -6.203 -12.024 1.00 3.40 O ATOM 199 CB THR A 15 -0.677 -8.276 -13.258 1.00 24.20 C ATOM 200 OG1 THR A 15 -0.148 -6.964 -13.033 1.00 33.51 O ATOM 201 CG2 THR A 15 -0.136 -8.828 -14.568 1.00 71.15 C ATOM 0 H THR A 15 -2.319 -6.763 -14.772 1.00 41.14 H new ATOM 0 HA THR A 15 -2.604 -9.244 -13.207 1.00 70.21 H new ATOM 0 HB THR A 15 -0.367 -8.936 -12.448 1.00 24.20 H new ATOM 0 HG1 THR A 15 -0.588 -6.326 -13.633 1.00 33.51 H new ATOM 0 HG21 THR A 15 0.953 -8.852 -14.531 1.00 71.15 H new ATOM 0 HG22 THR A 15 -0.516 -9.838 -14.722 1.00 71.15 H new ATOM 0 HG23 THR A 15 -0.457 -8.190 -15.392 1.00 71.15 H new ATOM 209 N LYS A 16 -3.324 -8.100 -11.124 1.00 75.45 N ATOM 210 CA LYS A 16 -3.837 -7.446 -9.927 1.00 4.54 C ATOM 211 C LYS A 16 -2.827 -7.531 -8.786 1.00 54.11 C ATOM 212 O LYS A 16 -2.379 -8.617 -8.421 1.00 14.12 O ATOM 213 CB LYS A 16 -5.161 -8.082 -9.499 1.00 22.42 C ATOM 214 CG LYS A 16 -5.038 -9.551 -9.131 1.00 35.00 C ATOM 215 CD LYS A 16 -6.303 -10.320 -9.477 1.00 2.43 C ATOM 216 CE LYS A 16 -5.994 -11.557 -10.305 1.00 61.04 C ATOM 217 NZ LYS A 16 -7.015 -11.783 -11.366 1.00 25.41 N ATOM 0 H LYS A 16 -3.484 -9.107 -11.155 1.00 75.45 H new ATOM 0 HA LYS A 16 -4.006 -6.395 -10.162 1.00 4.54 H new ATOM 0 HB2 LYS A 16 -5.559 -7.534 -8.645 1.00 22.42 H new ATOM 0 HB3 LYS A 16 -5.883 -7.978 -10.309 1.00 22.42 H new ATOM 0 HG2 LYS A 16 -4.189 -9.989 -9.657 1.00 35.00 H new ATOM 0 HG3 LYS A 16 -4.835 -9.644 -8.064 1.00 35.00 H new ATOM 0 HD2 LYS A 16 -6.814 -10.613 -8.560 1.00 2.43 H new ATOM 0 HD3 LYS A 16 -6.984 -9.672 -10.029 1.00 2.43 H new ATOM 0 HE2 LYS A 16 -5.011 -11.451 -10.764 1.00 61.04 H new ATOM 0 HE3 LYS A 16 -5.949 -12.429 -9.653 1.00 61.04 H new ATOM 0 HZ1 LYS A 16 -6.769 -12.635 -11.909 1.00 25.41 H new ATOM 0 HZ2 LYS A 16 -7.949 -11.910 -10.927 1.00 25.41 H new ATOM 0 HZ3 LYS A 16 -7.040 -10.962 -12.004 1.00 25.41 H new ATOM 231 N GLY A 17 -2.475 -6.378 -8.226 1.00 45.42 N ATOM 232 CA GLY A 17 -1.522 -6.345 -7.132 1.00 63.01 C ATOM 233 C GLY A 17 -1.338 -4.952 -6.565 1.00 11.55 C ATOM 234 O GLY A 17 -1.853 -3.968 -7.097 1.00 62.24 O ATOM 0 H GLY A 17 -2.833 -5.466 -8.510 1.00 45.42 H new ATOM 0 HA2 GLY A 17 -1.859 -7.014 -6.341 1.00 63.01 H new ATOM 0 HA3 GLY A 17 -0.560 -6.722 -7.480 1.00 63.01 H new ATOM 238 N PRO A 18 -0.589 -4.854 -5.456 1.00 14.21 N ATOM 239 CA PRO A 18 -0.323 -3.575 -4.791 1.00 10.02 C ATOM 240 C PRO A 18 0.597 -2.676 -5.610 1.00 24.44 C ATOM 241 O PRO A 18 1.117 -3.084 -6.648 1.00 35.23 O ATOM 242 CB PRO A 18 0.358 -3.990 -3.484 1.00 43.23 C ATOM 243 CG PRO A 18 0.972 -5.314 -3.781 1.00 62.32 C ATOM 244 CD PRO A 18 0.055 -5.984 -4.767 1.00 21.34 C ATOM 0 HA PRO A 18 -1.233 -2.993 -4.647 1.00 10.02 H new ATOM 0 HB2 PRO A 18 1.112 -3.263 -3.182 1.00 43.23 H new ATOM 0 HB3 PRO A 18 -0.361 -4.061 -2.668 1.00 43.23 H new ATOM 0 HG2 PRO A 18 1.973 -5.196 -4.197 1.00 62.32 H new ATOM 0 HG3 PRO A 18 1.072 -5.910 -2.874 1.00 62.32 H new ATOM 0 HD2 PRO A 18 0.606 -6.617 -5.462 1.00 21.34 H new ATOM 0 HD3 PRO A 18 -0.676 -6.620 -4.268 1.00 21.34 H new ATOM 252 N GLY A 19 0.796 -1.450 -5.135 1.00 30.31 N ATOM 253 CA GLY A 19 1.655 -0.513 -5.836 1.00 35.42 C ATOM 254 C GLY A 19 2.982 -0.306 -5.134 1.00 32.44 C ATOM 255 O GLY A 19 3.073 -0.434 -3.912 1.00 62.22 O ATOM 0 H GLY A 19 0.378 -1.089 -4.278 1.00 30.31 H new ATOM 0 HA2 GLY A 19 1.836 -0.877 -6.847 1.00 35.42 H new ATOM 0 HA3 GLY A 19 1.143 0.445 -5.929 1.00 35.42 H new ATOM 259 N CYS A 20 4.015 0.013 -5.906 1.00 73.22 N ATOM 260 CA CYS A 20 5.345 0.236 -5.352 1.00 74.02 C ATOM 261 C CYS A 20 5.347 1.435 -4.408 1.00 55.03 C ATOM 262 O CYS A 20 4.713 2.455 -4.681 1.00 50.12 O ATOM 263 CB CYS A 20 6.358 0.457 -6.477 1.00 20.21 C ATOM 264 SG CYS A 20 6.386 -0.871 -7.724 1.00 11.02 S ATOM 0 H CYS A 20 3.957 0.123 -6.918 1.00 73.22 H new ATOM 0 HA CYS A 20 5.629 -0.651 -4.785 1.00 74.02 H new ATOM 0 HB2 CYS A 20 6.134 1.402 -6.973 1.00 20.21 H new ATOM 0 HB3 CYS A 20 7.353 0.553 -6.042 1.00 20.21 H new ATOM 269 N CYS A 21 6.063 1.305 -3.297 1.00 22.11 N ATOM 270 CA CYS A 21 6.149 2.376 -2.312 1.00 14.03 C ATOM 271 C CYS A 21 6.870 3.590 -2.890 1.00 13.54 C ATOM 272 O CYS A 21 6.401 4.721 -2.764 1.00 71.14 O ATOM 273 CB CYS A 21 6.875 1.887 -1.057 1.00 64.24 C ATOM 274 SG CYS A 21 6.079 0.465 -0.243 1.00 55.41 S ATOM 0 H CYS A 21 6.593 0.467 -3.056 1.00 22.11 H new ATOM 0 HA CYS A 21 5.135 2.671 -2.044 1.00 14.03 H new ATOM 0 HB2 CYS A 21 7.896 1.614 -1.324 1.00 64.24 H new ATOM 0 HB3 CYS A 21 6.941 2.709 -0.345 1.00 64.24 H new ATOM 279 N ASN A 22 8.012 3.347 -3.523 1.00 45.10 N ATOM 280 CA ASN A 22 8.799 4.420 -4.120 1.00 51.33 C ATOM 281 C ASN A 22 9.664 3.891 -5.260 1.00 50.32 C ATOM 282 O ASN A 22 10.720 3.304 -5.031 1.00 5.22 O ATOM 283 CB ASN A 22 9.681 5.084 -3.061 1.00 42.33 C ATOM 284 CG ASN A 22 8.874 5.656 -1.912 1.00 20.44 C ATOM 285 OD1 ASN A 22 8.709 5.013 -0.875 1.00 24.15 O ATOM 286 ND2 ASN A 22 8.366 6.869 -2.091 1.00 52.22 N ATOM 0 H ASN A 22 8.414 2.416 -3.636 1.00 45.10 H new ATOM 0 HA ASN A 22 8.109 5.161 -4.525 1.00 51.33 H new ATOM 0 HB2 ASN A 22 10.392 4.354 -2.674 1.00 42.33 H new ATOM 0 HB3 ASN A 22 10.263 5.881 -3.524 1.00 42.33 H new ATOM 0 HD21 ASN A 22 7.814 7.305 -1.352 1.00 52.22 H new ATOM 0 HD22 ASN A 22 8.528 7.366 -2.967 1.00 52.22 H new ATOM 293 N GLY A 23 9.207 4.105 -6.491 1.00 24.53 N ATOM 294 CA GLY A 23 9.951 3.644 -7.648 1.00 65.33 C ATOM 295 C GLY A 23 9.077 3.491 -8.877 1.00 34.54 C ATOM 296 O GLY A 23 8.347 4.411 -9.248 1.00 25.42 O ATOM 0 H GLY A 23 8.335 4.589 -6.707 1.00 24.53 H new ATOM 0 HA2 GLY A 23 10.755 4.348 -7.863 1.00 65.33 H new ATOM 0 HA3 GLY A 23 10.419 2.687 -7.417 1.00 65.33 H new ATOM 300 N LYS A 24 9.149 2.325 -9.511 1.00 41.41 N ATOM 301 CA LYS A 24 8.358 2.054 -10.706 1.00 23.44 C ATOM 302 C LYS A 24 8.166 0.553 -10.901 1.00 44.02 C ATOM 303 O LYS A 24 9.047 -0.244 -10.575 1.00 41.54 O ATOM 304 CB LYS A 24 9.035 2.657 -11.938 1.00 71.15 C ATOM 305 CG LYS A 24 8.222 2.508 -13.213 1.00 32.13 C ATOM 306 CD LYS A 24 8.374 3.720 -14.116 1.00 71.03 C ATOM 307 CE LYS A 24 9.369 3.459 -15.236 1.00 64.22 C ATOM 308 NZ LYS A 24 9.447 4.602 -16.187 1.00 52.04 N ATOM 0 H LYS A 24 9.747 1.553 -9.217 1.00 41.41 H new ATOM 0 HA LYS A 24 7.379 2.514 -10.576 1.00 23.44 H new ATOM 0 HB2 LYS A 24 9.222 3.716 -11.758 1.00 71.15 H new ATOM 0 HB3 LYS A 24 10.006 2.181 -12.078 1.00 71.15 H new ATOM 0 HG2 LYS A 24 8.542 1.613 -13.747 1.00 32.13 H new ATOM 0 HG3 LYS A 24 7.170 2.370 -12.961 1.00 32.13 H new ATOM 0 HD2 LYS A 24 7.405 3.981 -14.542 1.00 71.03 H new ATOM 0 HD3 LYS A 24 8.704 4.575 -13.526 1.00 71.03 H new ATOM 0 HE2 LYS A 24 10.355 3.273 -14.810 1.00 64.22 H new ATOM 0 HE3 LYS A 24 9.080 2.557 -15.775 1.00 64.22 H new ATOM 0 HZ1 LYS A 24 10.136 4.385 -16.935 1.00 52.04 H new ATOM 0 HZ2 LYS A 24 8.512 4.763 -16.613 1.00 52.04 H new ATOM 0 HZ3 LYS A 24 9.748 5.457 -15.678 1.00 52.04 H new ATOM 322 N CYS A 25 7.011 0.174 -11.436 1.00 73.22 N ATOM 323 CA CYS A 25 6.703 -1.231 -11.677 1.00 1.13 C ATOM 324 C CYS A 25 7.260 -1.687 -13.022 1.00 61.11 C ATOM 325 O CYS A 25 6.914 -1.137 -14.068 1.00 13.54 O ATOM 326 CB CYS A 25 5.191 -1.458 -11.635 1.00 53.20 C ATOM 327 SG CYS A 25 4.521 -1.698 -9.958 1.00 72.41 S ATOM 0 H CYS A 25 6.272 0.821 -11.711 1.00 73.22 H new ATOM 0 HA CYS A 25 7.174 -1.820 -10.890 1.00 1.13 H new ATOM 0 HB2 CYS A 25 4.693 -0.604 -12.095 1.00 53.20 H new ATOM 0 HB3 CYS A 25 4.949 -2.332 -12.240 1.00 53.20 H new ATOM 332 N ILE A 26 8.124 -2.696 -12.987 1.00 1.01 N ATOM 333 CA ILE A 26 8.728 -3.227 -14.203 1.00 14.11 C ATOM 334 C ILE A 26 8.037 -4.513 -14.643 1.00 23.53 C ATOM 335 O ILE A 26 8.420 -5.609 -14.231 1.00 5.22 O ATOM 336 CB ILE A 26 10.230 -3.504 -14.011 1.00 5.31 C ATOM 337 CG1 ILE A 26 10.976 -2.203 -13.704 1.00 72.14 C ATOM 338 CG2 ILE A 26 10.808 -4.172 -15.249 1.00 62.53 C ATOM 339 CD1 ILE A 26 10.872 -1.173 -14.807 1.00 51.22 C ATOM 0 H ILE A 26 8.421 -3.162 -12.130 1.00 1.01 H new ATOM 0 HA ILE A 26 8.603 -2.468 -14.975 1.00 14.11 H new ATOM 0 HB ILE A 26 10.354 -4.181 -13.165 1.00 5.31 H new ATOM 0 HG12 ILE A 26 10.582 -1.777 -12.781 1.00 72.14 H new ATOM 0 HG13 ILE A 26 12.027 -2.429 -13.527 1.00 72.14 H new ATOM 0 HG21 ILE A 26 11.871 -4.361 -15.098 1.00 62.53 H new ATOM 0 HG22 ILE A 26 10.293 -5.116 -15.427 1.00 62.53 H new ATOM 0 HG23 ILE A 26 10.675 -3.518 -16.111 1.00 62.53 H new ATOM 0 HD11 ILE A 26 11.424 -0.277 -14.522 1.00 51.22 H new ATOM 0 HD12 ILE A 26 11.292 -1.581 -15.726 1.00 51.22 H new ATOM 0 HD13 ILE A 26 9.825 -0.918 -14.969 1.00 51.22 H new ATOM 351 N CYS A 27 7.018 -4.374 -15.484 1.00 10.23 N ATOM 352 CA CYS A 27 6.274 -5.524 -15.982 1.00 32.11 C ATOM 353 C CYS A 27 6.972 -6.142 -17.190 1.00 21.01 C ATOM 354 O CYS A 27 7.148 -5.490 -18.219 1.00 52.40 O ATOM 355 CB CYS A 27 4.849 -5.112 -16.358 1.00 21.40 C ATOM 356 SG CYS A 27 3.858 -4.501 -14.957 1.00 52.45 S ATOM 0 H CYS A 27 6.688 -3.475 -15.835 1.00 10.23 H new ATOM 0 HA CYS A 27 6.232 -6.270 -15.188 1.00 32.11 H new ATOM 0 HB2 CYS A 27 4.896 -4.336 -17.122 1.00 21.40 H new ATOM 0 HB3 CYS A 27 4.341 -5.967 -16.803 1.00 21.40 H new ATOM 361 N ARG A 28 7.368 -7.404 -17.056 1.00 53.33 N ATOM 362 CA ARG A 28 8.047 -8.110 -18.136 1.00 4.32 C ATOM 363 C ARG A 28 7.547 -9.547 -18.245 1.00 53.15 C ATOM 364 O ARG A 28 7.042 -10.116 -17.277 1.00 70.20 O ATOM 365 CB ARG A 28 9.560 -8.101 -17.906 1.00 72.33 C ATOM 366 CG ARG A 28 9.993 -8.881 -16.676 1.00 4.24 C ATOM 367 CD ARG A 28 11.301 -8.348 -16.110 1.00 54.44 C ATOM 368 NE ARG A 28 12.056 -9.382 -15.409 1.00 62.12 N ATOM 369 CZ ARG A 28 13.143 -9.136 -14.686 1.00 15.44 C ATOM 370 NH1 ARG A 28 13.598 -7.896 -14.568 1.00 53.12 N ATOM 371 NH2 ARG A 28 13.776 -10.130 -14.077 1.00 34.40 N ATOM 0 H ARG A 28 7.230 -7.958 -16.211 1.00 53.33 H new ATOM 0 HA ARG A 28 7.825 -7.595 -19.070 1.00 4.32 H new ATOM 0 HB2 ARG A 28 10.055 -8.518 -18.783 1.00 72.33 H new ATOM 0 HB3 ARG A 28 9.898 -7.069 -17.809 1.00 72.33 H new ATOM 0 HG2 ARG A 28 9.215 -8.823 -15.915 1.00 4.24 H new ATOM 0 HG3 ARG A 28 10.109 -9.934 -16.934 1.00 4.24 H new ATOM 0 HD2 ARG A 28 11.908 -7.942 -16.920 1.00 54.44 H new ATOM 0 HD3 ARG A 28 11.091 -7.526 -15.426 1.00 54.44 H new ATOM 0 HE ARG A 28 11.731 -10.346 -15.478 1.00 62.12 H new ATOM 0 HH11 ARG A 28 13.113 -7.128 -15.033 1.00 53.12 H new ATOM 0 HH12 ARG A 28 14.433 -7.710 -14.012 1.00 53.12 H new ATOM 0 HH21 ARG A 28 13.428 -11.085 -14.163 1.00 34.40 H new ATOM 0 HH22 ARG A 28 14.610 -9.939 -13.522 1.00 34.40 H new ATOM 385 N THR A 29 7.689 -10.129 -19.432 1.00 41.13 N ATOM 386 CA THR A 29 7.250 -11.498 -19.670 1.00 22.24 C ATOM 387 C THR A 29 8.380 -12.490 -19.416 1.00 42.52 C ATOM 388 O THR A 29 9.288 -12.634 -20.235 1.00 72.43 O ATOM 389 CB THR A 29 6.735 -11.681 -21.110 1.00 21.54 C ATOM 390 OG1 THR A 29 6.536 -13.072 -21.386 1.00 25.54 O ATOM 391 CG2 THR A 29 7.716 -11.095 -22.114 1.00 32.01 C ATOM 0 H THR A 29 8.105 -9.673 -20.244 1.00 41.13 H new ATOM 0 HA THR A 29 6.435 -11.694 -18.973 1.00 22.24 H new ATOM 0 HB THR A 29 5.786 -11.153 -21.203 1.00 21.54 H new ATOM 0 HG1 THR A 29 6.207 -13.180 -22.303 1.00 25.54 H new ATOM 0 HG21 THR A 29 7.331 -11.236 -23.124 1.00 32.01 H new ATOM 0 HG22 THR A 29 7.843 -10.030 -21.920 1.00 32.01 H new ATOM 0 HG23 THR A 29 8.678 -11.598 -22.019 1.00 32.01 H new ATOM 399 N VAL A 30 8.319 -13.171 -18.277 1.00 31.24 N ATOM 400 CA VAL A 30 9.337 -14.151 -17.916 1.00 53.02 C ATOM 401 C VAL A 30 8.845 -15.572 -18.168 1.00 1.01 C ATOM 402 O VAL A 30 7.970 -16.085 -17.471 1.00 32.33 O ATOM 403 CB VAL A 30 9.747 -14.016 -16.438 1.00 2.22 C ATOM 404 CG1 VAL A 30 10.376 -15.307 -15.938 1.00 65.30 C ATOM 405 CG2 VAL A 30 10.699 -12.844 -16.255 1.00 1.53 C ATOM 0 H VAL A 30 7.575 -13.062 -17.588 1.00 31.24 H new ATOM 0 HA VAL A 30 10.205 -13.953 -18.545 1.00 53.02 H new ATOM 0 HB VAL A 30 8.852 -13.824 -15.847 1.00 2.22 H new ATOM 0 HG11 VAL A 30 10.659 -15.192 -14.892 1.00 65.30 H new ATOM 0 HG12 VAL A 30 9.658 -16.122 -16.032 1.00 65.30 H new ATOM 0 HG13 VAL A 30 11.262 -15.534 -16.531 1.00 65.30 H new ATOM 0 HG21 VAL A 30 10.979 -12.763 -15.205 1.00 1.53 H new ATOM 0 HG22 VAL A 30 11.593 -13.004 -16.857 1.00 1.53 H new ATOM 0 HG23 VAL A 30 10.208 -11.924 -16.572 1.00 1.53 H new ATOM 415 N PRO A 31 9.421 -16.225 -19.188 1.00 72.13 N ATOM 416 CA PRO A 31 9.058 -17.597 -19.555 1.00 72.05 C ATOM 417 C PRO A 31 9.017 -18.529 -18.349 1.00 2.30 C ATOM 418 O PRO A 31 8.120 -19.363 -18.227 1.00 1.11 O ATOM 419 CB PRO A 31 10.174 -18.014 -20.516 1.00 62.30 C ATOM 420 CG PRO A 31 10.669 -16.736 -21.100 1.00 21.23 C ATOM 421 CD PRO A 31 10.471 -15.675 -20.062 1.00 12.33 C ATOM 0 HA PRO A 31 8.060 -17.652 -19.990 1.00 72.05 H new ATOM 0 HB2 PRO A 31 10.970 -18.544 -19.992 1.00 62.30 H new ATOM 0 HB3 PRO A 31 9.800 -18.684 -21.290 1.00 62.30 H new ATOM 0 HG2 PRO A 31 11.721 -16.818 -21.372 1.00 21.23 H new ATOM 0 HG3 PRO A 31 10.123 -16.491 -22.011 1.00 21.23 H new ATOM 0 HD2 PRO A 31 11.390 -15.481 -19.509 1.00 12.33 H new ATOM 0 HD3 PRO A 31 10.163 -14.730 -20.510 1.00 12.33 H new ATOM 429 N ARG A 32 9.994 -18.381 -17.460 1.00 12.32 N ATOM 430 CA ARG A 32 10.070 -19.210 -16.263 1.00 55.20 C ATOM 431 C ARG A 32 8.890 -18.934 -15.335 1.00 71.32 C ATOM 432 O ARG A 32 8.993 -18.139 -14.401 1.00 21.11 O ATOM 433 CB ARG A 32 11.384 -18.956 -15.523 1.00 42.12 C ATOM 434 CG ARG A 32 11.811 -20.107 -14.627 1.00 70.01 C ATOM 435 CD ARG A 32 13.248 -19.943 -14.156 1.00 74.52 C ATOM 436 NE ARG A 32 13.322 -19.387 -12.808 1.00 52.31 N ATOM 437 CZ ARG A 32 14.424 -19.401 -12.067 1.00 10.32 C ATOM 438 NH1 ARG A 32 15.539 -19.940 -12.541 1.00 13.04 N ATOM 439 NH2 ARG A 32 14.413 -18.874 -10.849 1.00 34.10 N ATOM 0 H ARG A 32 10.744 -17.695 -17.546 1.00 12.32 H new ATOM 0 HA ARG A 32 10.031 -20.255 -16.572 1.00 55.20 H new ATOM 0 HB2 ARG A 32 12.171 -18.764 -16.253 1.00 42.12 H new ATOM 0 HB3 ARG A 32 11.282 -18.055 -14.919 1.00 42.12 H new ATOM 0 HG2 ARG A 32 11.148 -20.163 -13.764 1.00 70.01 H new ATOM 0 HG3 ARG A 32 11.709 -21.048 -15.168 1.00 70.01 H new ATOM 0 HD2 ARG A 32 13.749 -20.911 -14.177 1.00 74.52 H new ATOM 0 HD3 ARG A 32 13.784 -19.292 -14.847 1.00 74.52 H new ATOM 0 HE ARG A 32 12.481 -18.965 -12.414 1.00 52.31 H new ATOM 0 HH11 ARG A 32 15.552 -20.345 -13.477 1.00 13.04 H new ATOM 0 HH12 ARG A 32 16.384 -19.949 -11.970 1.00 13.04 H new ATOM 0 HH21 ARG A 32 13.558 -18.458 -10.481 1.00 34.10 H new ATOM 0 HH22 ARG A 32 15.260 -18.885 -10.281 1.00 34.10 H new ATOM 453 N LYS A 33 7.769 -19.596 -15.600 1.00 33.43 N ATOM 454 CA LYS A 33 6.569 -19.425 -14.789 1.00 52.43 C ATOM 455 C LYS A 33 6.390 -17.965 -14.385 1.00 11.23 C ATOM 456 O LYS A 33 6.099 -17.662 -13.228 1.00 75.33 O ATOM 457 CB LYS A 33 6.642 -20.306 -13.540 1.00 55.23 C ATOM 458 CG LYS A 33 7.809 -19.973 -12.628 1.00 3.30 C ATOM 459 CD LYS A 33 7.623 -20.569 -11.243 1.00 33.11 C ATOM 460 CE LYS A 33 7.287 -19.499 -10.216 1.00 1.42 C ATOM 461 NZ LYS A 33 8.378 -18.493 -10.086 1.00 31.21 N ATOM 0 H LYS A 33 7.666 -20.256 -16.371 1.00 33.43 H new ATOM 0 HA LYS A 33 5.710 -19.726 -15.388 1.00 52.43 H new ATOM 0 HB2 LYS A 33 5.713 -20.204 -12.979 1.00 55.23 H new ATOM 0 HB3 LYS A 33 6.717 -21.350 -13.846 1.00 55.23 H new ATOM 0 HG2 LYS A 33 8.733 -20.350 -13.066 1.00 3.30 H new ATOM 0 HG3 LYS A 33 7.912 -18.891 -12.548 1.00 3.30 H new ATOM 0 HD2 LYS A 33 6.826 -21.312 -11.270 1.00 33.11 H new ATOM 0 HD3 LYS A 33 8.533 -21.089 -10.944 1.00 33.11 H new ATOM 0 HE2 LYS A 33 6.363 -18.997 -10.503 1.00 1.42 H new ATOM 0 HE3 LYS A 33 7.108 -19.968 -9.248 1.00 1.42 H new ATOM 0 HZ1 LYS A 33 8.378 -18.104 -9.121 1.00 31.21 H new ATOM 0 HZ2 LYS A 33 9.294 -18.948 -10.276 1.00 31.21 H new ATOM 0 HZ3 LYS A 33 8.224 -17.724 -10.769 1.00 31.21 H new ATOM 475 N GLY A 34 6.565 -17.063 -15.346 1.00 2.01 N ATOM 476 CA GLY A 34 6.418 -15.646 -15.070 1.00 14.04 C ATOM 477 C GLY A 34 5.528 -14.948 -16.079 1.00 12.01 C ATOM 478 O GLY A 34 6.016 -14.274 -16.987 1.00 33.35 O ATOM 0 H GLY A 34 6.806 -17.289 -16.311 1.00 2.01 H new ATOM 0 HA2 GLY A 34 6.002 -15.515 -14.071 1.00 14.04 H new ATOM 0 HA3 GLY A 34 7.401 -15.175 -15.070 1.00 14.04 H new ATOM 482 N VAL A 35 4.218 -15.110 -15.923 1.00 13.04 N ATOM 483 CA VAL A 35 3.257 -14.491 -16.828 1.00 44.40 C ATOM 484 C VAL A 35 3.103 -13.003 -16.532 1.00 32.24 C ATOM 485 O VAL A 35 2.184 -12.593 -15.824 1.00 73.21 O ATOM 486 CB VAL A 35 1.877 -15.168 -16.732 1.00 25.13 C ATOM 487 CG1 VAL A 35 1.417 -15.239 -15.284 1.00 24.54 C ATOM 488 CG2 VAL A 35 0.860 -14.428 -17.587 1.00 62.11 C ATOM 0 H VAL A 35 3.798 -15.665 -15.178 1.00 13.04 H new ATOM 0 HA VAL A 35 3.646 -14.620 -17.838 1.00 44.40 H new ATOM 0 HB VAL A 35 1.964 -16.186 -17.111 1.00 25.13 H new ATOM 0 HG11 VAL A 35 0.440 -15.720 -15.236 1.00 24.54 H new ATOM 0 HG12 VAL A 35 2.135 -15.816 -14.702 1.00 24.54 H new ATOM 0 HG13 VAL A 35 1.345 -14.231 -14.875 1.00 24.54 H new ATOM 0 HG21 VAL A 35 -0.109 -14.920 -17.507 1.00 62.11 H new ATOM 0 HG22 VAL A 35 0.774 -13.398 -17.240 1.00 62.11 H new ATOM 0 HG23 VAL A 35 1.186 -14.435 -18.627 1.00 62.11 H new ATOM 498 N ASN A 36 4.009 -12.199 -17.079 1.00 31.25 N ATOM 499 CA ASN A 36 3.974 -10.756 -16.873 1.00 15.23 C ATOM 500 C ASN A 36 4.348 -10.402 -15.437 1.00 3.32 C ATOM 501 O ASN A 36 3.536 -9.859 -14.688 1.00 34.30 O ATOM 502 CB ASN A 36 2.583 -10.207 -17.199 1.00 30.12 C ATOM 503 CG ASN A 36 1.982 -10.852 -18.433 1.00 10.40 C ATOM 504 OD1 ASN A 36 2.702 -11.319 -19.316 1.00 13.12 O ATOM 505 ND2 ASN A 36 0.656 -10.879 -18.500 1.00 30.02 N ATOM 0 H ASN A 36 4.776 -12.522 -17.668 1.00 31.25 H new ATOM 0 HA ASN A 36 4.704 -10.301 -17.543 1.00 15.23 H new ATOM 0 HB2 ASN A 36 1.922 -10.371 -16.348 1.00 30.12 H new ATOM 0 HB3 ASN A 36 2.647 -9.129 -17.350 1.00 30.12 H new ATOM 0 HD21 ASN A 36 0.195 -11.299 -19.307 1.00 30.02 H new ATOM 0 HD22 ASN A 36 0.099 -10.480 -17.745 1.00 30.02 H new ATOM 512 N SER A 37 5.585 -10.712 -15.060 1.00 34.01 N ATOM 513 CA SER A 37 6.067 -10.430 -13.713 1.00 13.20 C ATOM 514 C SER A 37 6.439 -8.957 -13.567 1.00 35.45 C ATOM 515 O SER A 37 7.349 -8.466 -14.233 1.00 45.44 O ATOM 516 CB SER A 37 7.276 -11.308 -13.387 1.00 4.20 C ATOM 517 OG SER A 37 6.870 -12.576 -12.901 1.00 42.51 O ATOM 0 H SER A 37 6.271 -11.158 -15.669 1.00 34.01 H new ATOM 0 HA SER A 37 5.264 -10.655 -13.011 1.00 13.20 H new ATOM 0 HB2 SER A 37 7.887 -11.436 -14.280 1.00 4.20 H new ATOM 0 HB3 SER A 37 7.899 -10.812 -12.643 1.00 4.20 H new ATOM 0 HG SER A 37 7.661 -13.119 -12.702 1.00 42.51 H new ATOM 523 N CYS A 38 5.727 -8.258 -12.689 1.00 34.42 N ATOM 524 CA CYS A 38 5.979 -6.842 -12.453 1.00 64.13 C ATOM 525 C CYS A 38 6.763 -6.637 -11.160 1.00 63.12 C ATOM 526 O CYS A 38 6.209 -6.732 -10.065 1.00 4.22 O ATOM 527 CB CYS A 38 4.660 -6.071 -12.390 1.00 53.42 C ATOM 528 SG CYS A 38 3.667 -6.169 -13.915 1.00 23.13 S ATOM 0 H CYS A 38 4.970 -8.650 -12.129 1.00 34.42 H new ATOM 0 HA CYS A 38 6.575 -6.462 -13.283 1.00 64.13 H new ATOM 0 HB2 CYS A 38 4.068 -6.453 -11.558 1.00 53.42 H new ATOM 0 HB3 CYS A 38 4.874 -5.024 -12.175 1.00 53.42 H new ATOM 533 N ARG A 39 8.055 -6.356 -11.296 1.00 41.21 N ATOM 534 CA ARG A 39 8.915 -6.138 -10.139 1.00 65.44 C ATOM 535 C ARG A 39 9.136 -4.648 -9.898 1.00 41.15 C ATOM 536 O ARG A 39 9.325 -3.877 -10.840 1.00 32.00 O ATOM 537 CB ARG A 39 10.261 -6.838 -10.339 1.00 61.23 C ATOM 538 CG ARG A 39 10.134 -8.303 -10.725 1.00 44.11 C ATOM 539 CD ARG A 39 10.640 -9.216 -9.619 1.00 64.04 C ATOM 540 NE ARG A 39 11.999 -8.875 -9.207 1.00 23.10 N ATOM 541 CZ ARG A 39 12.749 -9.651 -8.432 1.00 73.41 C ATOM 542 NH1 ARG A 39 12.274 -10.807 -7.988 1.00 52.04 N ATOM 543 NH2 ARG A 39 13.976 -9.272 -8.100 1.00 62.31 N ATOM 0 H ARG A 39 8.529 -6.274 -12.195 1.00 41.21 H new ATOM 0 HA ARG A 39 8.419 -6.560 -9.265 1.00 65.44 H new ATOM 0 HB2 ARG A 39 10.822 -6.314 -11.113 1.00 61.23 H new ATOM 0 HB3 ARG A 39 10.841 -6.762 -9.419 1.00 61.23 H new ATOM 0 HG2 ARG A 39 9.091 -8.534 -10.941 1.00 44.11 H new ATOM 0 HG3 ARG A 39 10.698 -8.490 -11.639 1.00 44.11 H new ATOM 0 HD2 ARG A 39 9.973 -9.149 -8.760 1.00 64.04 H new ATOM 0 HD3 ARG A 39 10.614 -10.250 -9.962 1.00 64.04 H new ATOM 0 HE ARG A 39 12.394 -7.993 -9.532 1.00 23.10 H new ATOM 0 HH11 ARG A 39 11.331 -11.102 -8.241 1.00 52.04 H new ATOM 0 HH12 ARG A 39 12.852 -11.401 -7.393 1.00 52.04 H new ATOM 0 HH21 ARG A 39 14.345 -8.384 -8.440 1.00 62.31 H new ATOM 0 HH22 ARG A 39 14.551 -9.869 -7.505 1.00 62.31 H new ATOM 557 N CYS A 40 9.110 -4.249 -8.631 1.00 43.53 N ATOM 558 CA CYS A 40 9.306 -2.851 -8.265 1.00 62.03 C ATOM 559 C CYS A 40 10.770 -2.449 -8.418 1.00 42.35 C ATOM 560 O CYS A 40 11.615 -2.821 -7.605 1.00 61.30 O ATOM 561 CB CYS A 40 8.848 -2.610 -6.826 1.00 14.02 C ATOM 562 SG CYS A 40 7.047 -2.404 -6.644 1.00 33.02 S ATOM 0 H CYS A 40 8.955 -4.874 -7.840 1.00 43.53 H new ATOM 0 HA CYS A 40 8.706 -2.238 -8.938 1.00 62.03 H new ATOM 0 HB2 CYS A 40 9.171 -3.448 -6.208 1.00 14.02 H new ATOM 0 HB3 CYS A 40 9.346 -1.719 -6.442 1.00 14.02 H new ATOM 567 N MET A 41 11.062 -1.686 -9.467 1.00 12.32 N ATOM 568 CA MET A 41 12.423 -1.231 -9.726 1.00 22.42 C ATOM 569 C MET A 41 12.664 0.143 -9.110 1.00 22.05 C ATOM 570 O MET A 41 11.738 0.943 -8.970 1.00 45.44 O ATOM 571 CB MET A 41 12.689 -1.182 -11.232 1.00 4.15 C ATOM 572 CG MET A 41 14.090 -0.709 -11.586 1.00 31.12 C ATOM 573 SD MET A 41 15.344 -1.971 -11.292 1.00 1.34 S ATOM 574 CE MET A 41 16.579 -1.021 -10.409 1.00 5.41 C ATOM 0 H MET A 41 10.374 -1.370 -10.151 1.00 12.32 H new ATOM 0 HA MET A 41 13.110 -1.941 -9.266 1.00 22.42 H new ATOM 0 HB2 MET A 41 12.532 -2.175 -11.653 1.00 4.15 H new ATOM 0 HB3 MET A 41 11.961 -0.519 -11.700 1.00 4.15 H new ATOM 0 HG2 MET A 41 14.116 -0.414 -12.635 1.00 31.12 H new ATOM 0 HG3 MET A 41 14.329 0.178 -11.000 1.00 31.12 H new ATOM 0 HE1 MET A 41 17.421 -1.665 -10.156 1.00 5.41 H new ATOM 0 HE2 MET A 41 16.925 -0.201 -11.038 1.00 5.41 H new ATOM 0 HE3 MET A 41 16.143 -0.618 -9.495 1.00 5.41 H new