USER MOD reduce.3.24.130724 H: found=0, std=0, add=215, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 215 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 CYS H1 : A 1 CYS N : A 31 SER C :(NH2R) USER MOD NoAdj-H: A 1 CYS H2 : A 1 CYS N : A 31 SER C :(NH2R) USER MOD Set 1.1: A 22 ASN : amide:sc= -0.793 K(o=-0.34,f=0.79) USER MOD Set 1.2: A 26 TYR OH : rot 178:sc= 0.457 USER MOD Single : A 1 CYS N :NH3+ -168:sc= -0.0773 (180deg=-0.0992) USER MOD Single : A 4 SER OG : rot 41:sc= 0.0836 USER MOD Single : A 7 MET CE :methyl 162:sc= -0.139 (180deg=-0.703) USER MOD Single : A 9 SER OG : rot -57:sc= 0.438 USER MOD Single : A 13 THR OG1 : rot -101:sc= 1.33 USER MOD Single : A 19 SER OG : rot 180:sc= 0 USER MOD Single : A 21 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 23 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 28 ASN : amide:sc= -0.138 X(o=-0.14,f=-0.16) USER MOD Single : A 29 SER OG : rot 180:sc= 0 USER MOD Single : A 31 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N CYS A 1 3.465 2.814 -4.351 1.00 0.00 N ATOM 2 CA CYS A 1 4.005 1.463 -4.431 1.00 0.00 C ATOM 3 C CYS A 1 3.333 0.679 -5.547 1.00 0.00 C ATOM 4 O CYS A 1 3.618 -0.501 -5.739 1.00 0.00 O ATOM 5 CB CYS A 1 3.799 0.732 -3.102 1.00 0.00 C ATOM 6 SG CYS A 1 4.825 1.361 -1.737 1.00 0.00 S ATOM 0 H3 CYS A 1 4.067 3.392 -3.730 1.00 0.00 H new ATOM 0 HA CYS A 1 5.071 1.537 -4.644 1.00 0.00 H new ATOM 0 HB2 CYS A 1 2.750 0.808 -2.817 1.00 0.00 H new ATOM 0 HB3 CYS A 1 4.015 -0.327 -3.245 1.00 0.00 H new ATOM 11 N GLY A 2 2.429 1.339 -6.269 1.00 0.00 N ATOM 12 CA GLY A 2 1.712 0.672 -7.347 1.00 0.00 C ATOM 13 C GLY A 2 0.920 -0.502 -6.815 1.00 0.00 C ATOM 14 O GLY A 2 0.794 -1.538 -7.462 1.00 0.00 O ATOM 0 H GLY A 2 2.180 2.318 -6.129 1.00 0.00 H new ATOM 0 HA2 GLY A 2 1.041 1.378 -7.836 1.00 0.00 H new ATOM 0 HA3 GLY A 2 2.419 0.328 -8.102 1.00 0.00 H new ATOM 18 N GLU A 3 0.410 -0.316 -5.611 1.00 0.00 N ATOM 19 CA GLU A 3 -0.360 -1.321 -4.906 1.00 0.00 C ATOM 20 C GLU A 3 -1.566 -0.645 -4.270 1.00 0.00 C ATOM 21 O GLU A 3 -1.469 0.508 -3.839 1.00 0.00 O ATOM 22 CB GLU A 3 0.537 -1.962 -3.843 1.00 0.00 C ATOM 23 CG GLU A 3 -0.199 -2.759 -2.783 1.00 0.00 C ATOM 24 CD GLU A 3 -0.668 -4.114 -3.257 1.00 0.00 C ATOM 25 OE1 GLU A 3 -1.488 -4.163 -4.194 1.00 0.00 O ATOM 26 OE2 GLU A 3 -0.221 -5.127 -2.669 1.00 0.00 O ATOM 0 H GLU A 3 0.522 0.553 -5.088 1.00 0.00 H new ATOM 0 HA GLU A 3 -0.711 -2.100 -5.583 1.00 0.00 H new ATOM 0 HB2 GLU A 3 1.252 -2.618 -4.339 1.00 0.00 H new ATOM 0 HB3 GLU A 3 1.112 -1.177 -3.352 1.00 0.00 H new ATOM 0 HG2 GLU A 3 0.456 -2.892 -1.922 1.00 0.00 H new ATOM 0 HG3 GLU A 3 -1.061 -2.185 -2.443 1.00 0.00 H new ATOM 33 N SER A 4 -2.695 -1.329 -4.221 1.00 0.00 N ATOM 34 CA SER A 4 -3.886 -0.729 -3.650 1.00 0.00 C ATOM 35 C SER A 4 -4.583 -1.643 -2.650 1.00 0.00 C ATOM 36 O SER A 4 -4.909 -2.793 -2.947 1.00 0.00 O ATOM 37 CB SER A 4 -4.854 -0.327 -4.765 1.00 0.00 C ATOM 38 OG SER A 4 -5.169 -1.428 -5.600 1.00 0.00 O ATOM 0 H SER A 4 -2.812 -2.283 -4.563 1.00 0.00 H new ATOM 0 HA SER A 4 -3.568 0.157 -3.100 1.00 0.00 H new ATOM 0 HB2 SER A 4 -5.769 0.073 -4.328 1.00 0.00 H new ATOM 0 HB3 SER A 4 -4.412 0.470 -5.363 1.00 0.00 H new ATOM 0 HG SER A 4 -5.292 -2.230 -5.051 1.00 0.00 H new ATOM 44 N CYS A 5 -4.848 -1.091 -1.478 1.00 0.00 N ATOM 45 CA CYS A 5 -5.546 -1.790 -0.412 1.00 0.00 C ATOM 46 C CYS A 5 -7.044 -1.505 -0.518 1.00 0.00 C ATOM 47 O CYS A 5 -7.742 -1.359 0.483 1.00 0.00 O ATOM 48 CB CYS A 5 -5.008 -1.331 0.944 1.00 0.00 C ATOM 49 SG CYS A 5 -4.729 0.466 1.050 1.00 0.00 S ATOM 0 H CYS A 5 -4.582 -0.136 -1.237 1.00 0.00 H new ATOM 0 HA CYS A 5 -5.382 -2.864 -0.505 1.00 0.00 H new ATOM 0 HB2 CYS A 5 -5.710 -1.627 1.723 1.00 0.00 H new ATOM 0 HB3 CYS A 5 -4.070 -1.848 1.147 1.00 0.00 H new ATOM 54 N ALA A 6 -7.511 -1.405 -1.757 1.00 0.00 N ATOM 55 CA ALA A 6 -8.912 -1.110 -2.052 1.00 0.00 C ATOM 56 C ALA A 6 -9.858 -2.184 -1.528 1.00 0.00 C ATOM 57 O ALA A 6 -10.984 -1.891 -1.132 1.00 0.00 O ATOM 58 CB ALA A 6 -9.102 -0.938 -3.550 1.00 0.00 C ATOM 0 H ALA A 6 -6.931 -1.526 -2.587 1.00 0.00 H new ATOM 0 HA ALA A 6 -9.161 -0.182 -1.537 1.00 0.00 H new ATOM 0 HB1 ALA A 6 -10.149 -0.718 -3.761 1.00 0.00 H new ATOM 0 HB2 ALA A 6 -8.480 -0.116 -3.904 1.00 0.00 H new ATOM 0 HB3 ALA A 6 -8.814 -1.857 -4.061 1.00 0.00 H new ATOM 64 N MET A 7 -9.403 -3.422 -1.545 1.00 0.00 N ATOM 65 CA MET A 7 -10.218 -4.542 -1.085 1.00 0.00 C ATOM 66 C MET A 7 -10.032 -4.752 0.404 1.00 0.00 C ATOM 67 O MET A 7 -10.983 -4.738 1.182 1.00 0.00 O ATOM 68 CB MET A 7 -9.825 -5.817 -1.827 1.00 0.00 C ATOM 69 CG MET A 7 -10.782 -6.977 -1.601 1.00 0.00 C ATOM 70 SD MET A 7 -10.274 -8.478 -2.463 1.00 0.00 S ATOM 71 CE MET A 7 -8.707 -8.820 -1.664 1.00 0.00 C ATOM 0 H MET A 7 -8.473 -3.683 -1.872 1.00 0.00 H new ATOM 0 HA MET A 7 -11.264 -4.312 -1.287 1.00 0.00 H new ATOM 0 HB2 MET A 7 -9.773 -5.604 -2.895 1.00 0.00 H new ATOM 0 HB3 MET A 7 -8.825 -6.116 -1.512 1.00 0.00 H new ATOM 0 HG2 MET A 7 -10.851 -7.182 -0.533 1.00 0.00 H new ATOM 0 HG3 MET A 7 -11.779 -6.691 -1.936 1.00 0.00 H new ATOM 0 HE1 MET A 7 -8.425 -9.857 -1.845 1.00 0.00 H new ATOM 0 HE2 MET A 7 -7.940 -8.160 -2.069 1.00 0.00 H new ATOM 0 HE3 MET A 7 -8.801 -8.651 -0.591 1.00 0.00 H new ATOM 81 N ILE A 8 -8.788 -4.937 0.783 1.00 0.00 N ATOM 82 CA ILE A 8 -8.422 -5.140 2.172 1.00 0.00 C ATOM 83 C ILE A 8 -7.333 -4.154 2.556 1.00 0.00 C ATOM 84 O ILE A 8 -6.462 -3.854 1.742 1.00 0.00 O ATOM 85 CB ILE A 8 -7.929 -6.583 2.439 1.00 0.00 C ATOM 86 CG1 ILE A 8 -6.801 -6.956 1.469 1.00 0.00 C ATOM 87 CG2 ILE A 8 -9.085 -7.569 2.329 1.00 0.00 C ATOM 88 CD1 ILE A 8 -6.192 -8.317 1.732 1.00 0.00 C ATOM 0 H ILE A 8 -7.998 -4.952 0.138 1.00 0.00 H new ATOM 0 HA ILE A 8 -9.314 -4.977 2.778 1.00 0.00 H new ATOM 0 HB ILE A 8 -7.534 -6.631 3.454 1.00 0.00 H new ATOM 0 HG12 ILE A 8 -7.188 -6.933 0.450 1.00 0.00 H new ATOM 0 HG13 ILE A 8 -6.018 -6.200 1.530 1.00 0.00 H new ATOM 0 HG21 ILE A 8 -8.721 -8.579 2.519 1.00 0.00 H new ATOM 0 HG22 ILE A 8 -9.851 -7.315 3.062 1.00 0.00 H new ATOM 0 HG23 ILE A 8 -9.511 -7.520 1.327 1.00 0.00 H new ATOM 0 HD11 ILE A 8 -5.402 -8.509 1.006 1.00 0.00 H new ATOM 0 HD12 ILE A 8 -5.773 -8.340 2.738 1.00 0.00 H new ATOM 0 HD13 ILE A 8 -6.962 -9.084 1.642 1.00 0.00 H new ATOM 100 N SER A 9 -7.391 -3.642 3.779 1.00 0.00 N ATOM 101 CA SER A 9 -6.410 -2.671 4.262 1.00 0.00 C ATOM 102 C SER A 9 -5.072 -3.343 4.587 1.00 0.00 C ATOM 103 O SER A 9 -4.473 -3.094 5.632 1.00 0.00 O ATOM 104 CB SER A 9 -6.966 -1.948 5.494 1.00 0.00 C ATOM 105 OG SER A 9 -6.104 -0.908 5.923 1.00 0.00 O ATOM 0 H SER A 9 -8.111 -3.883 4.460 1.00 0.00 H new ATOM 0 HA SER A 9 -6.225 -1.944 3.472 1.00 0.00 H new ATOM 0 HB2 SER A 9 -7.948 -1.535 5.262 1.00 0.00 H new ATOM 0 HB3 SER A 9 -7.105 -2.664 6.304 1.00 0.00 H new ATOM 0 HG SER A 9 -5.213 -1.275 6.103 1.00 0.00 H new ATOM 111 N PHE A 10 -4.616 -4.179 3.671 1.00 0.00 N ATOM 112 CA PHE A 10 -3.353 -4.878 3.810 1.00 0.00 C ATOM 113 C PHE A 10 -2.798 -5.187 2.429 1.00 0.00 C ATOM 114 O PHE A 10 -3.383 -5.961 1.669 1.00 0.00 O ATOM 115 CB PHE A 10 -3.527 -6.168 4.613 1.00 0.00 C ATOM 116 CG PHE A 10 -2.257 -6.954 4.777 1.00 0.00 C ATOM 117 CD1 PHE A 10 -1.108 -6.348 5.265 1.00 0.00 C ATOM 118 CD2 PHE A 10 -2.208 -8.296 4.437 1.00 0.00 C ATOM 119 CE1 PHE A 10 0.062 -7.068 5.413 1.00 0.00 C ATOM 120 CE2 PHE A 10 -1.040 -9.020 4.583 1.00 0.00 C ATOM 121 CZ PHE A 10 0.095 -8.405 5.071 1.00 0.00 C ATOM 0 H PHE A 10 -5.114 -4.392 2.807 1.00 0.00 H new ATOM 0 HA PHE A 10 -2.654 -4.241 4.351 1.00 0.00 H new ATOM 0 HB2 PHE A 10 -3.921 -5.921 5.599 1.00 0.00 H new ATOM 0 HB3 PHE A 10 -4.270 -6.795 4.120 1.00 0.00 H new ATOM 0 HD1 PHE A 10 -1.128 -5.302 5.532 1.00 0.00 H new ATOM 0 HD2 PHE A 10 -3.093 -8.782 4.053 1.00 0.00 H new ATOM 0 HE1 PHE A 10 0.949 -6.586 5.796 1.00 0.00 H new ATOM 0 HE2 PHE A 10 -1.015 -10.066 4.315 1.00 0.00 H new ATOM 0 HZ PHE A 10 1.009 -8.969 5.185 1.00 0.00 H new ATOM 131 N CYS A 11 -1.685 -4.565 2.111 1.00 0.00 N ATOM 132 CA CYS A 11 -1.045 -4.751 0.817 1.00 0.00 C ATOM 133 C CYS A 11 0.016 -5.841 0.875 1.00 0.00 C ATOM 134 O CYS A 11 0.556 -6.141 1.940 1.00 0.00 O ATOM 135 CB CYS A 11 -0.400 -3.448 0.360 1.00 0.00 C ATOM 136 SG CYS A 11 -1.567 -2.079 0.079 1.00 0.00 S ATOM 0 H CYS A 11 -1.197 -3.920 2.732 1.00 0.00 H new ATOM 0 HA CYS A 11 -1.815 -5.053 0.107 1.00 0.00 H new ATOM 0 HB2 CYS A 11 0.330 -3.138 1.108 1.00 0.00 H new ATOM 0 HB3 CYS A 11 0.149 -3.634 -0.563 1.00 0.00 H new ATOM 141 N PHE A 12 0.338 -6.412 -0.277 1.00 0.00 N ATOM 142 CA PHE A 12 1.362 -7.440 -0.346 1.00 0.00 C ATOM 143 C PHE A 12 2.724 -6.805 -0.084 1.00 0.00 C ATOM 144 O PHE A 12 3.554 -7.344 0.644 1.00 0.00 O ATOM 145 CB PHE A 12 1.349 -8.126 -1.717 1.00 0.00 C ATOM 146 CG PHE A 12 2.340 -9.250 -1.840 1.00 0.00 C ATOM 147 CD1 PHE A 12 2.392 -10.255 -0.887 1.00 0.00 C ATOM 148 CD2 PHE A 12 3.220 -9.300 -2.910 1.00 0.00 C ATOM 149 CE1 PHE A 12 3.303 -11.288 -0.997 1.00 0.00 C ATOM 150 CE2 PHE A 12 4.132 -10.331 -3.026 1.00 0.00 C ATOM 151 CZ PHE A 12 4.174 -11.326 -2.070 1.00 0.00 C ATOM 0 H PHE A 12 -0.094 -6.181 -1.172 1.00 0.00 H new ATOM 0 HA PHE A 12 1.161 -8.198 0.411 1.00 0.00 H new ATOM 0 HB2 PHE A 12 0.348 -8.513 -1.910 1.00 0.00 H new ATOM 0 HB3 PHE A 12 1.558 -7.383 -2.487 1.00 0.00 H new ATOM 0 HD1 PHE A 12 1.712 -10.230 -0.048 1.00 0.00 H new ATOM 0 HD2 PHE A 12 3.192 -8.524 -3.661 1.00 0.00 H new ATOM 0 HE1 PHE A 12 3.335 -12.064 -0.246 1.00 0.00 H new ATOM 0 HE2 PHE A 12 4.812 -10.359 -3.865 1.00 0.00 H new ATOM 0 HZ PHE A 12 4.886 -12.133 -2.160 1.00 0.00 H new ATOM 161 N THR A 13 2.933 -5.638 -0.681 1.00 0.00 N ATOM 162 CA THR A 13 4.180 -4.900 -0.525 1.00 0.00 C ATOM 163 C THR A 13 4.183 -4.082 0.774 1.00 0.00 C ATOM 164 O THR A 13 5.110 -3.313 1.041 1.00 0.00 O ATOM 165 CB THR A 13 4.417 -3.967 -1.737 1.00 0.00 C ATOM 166 OG1 THR A 13 5.667 -3.280 -1.615 1.00 0.00 O ATOM 167 CG2 THR A 13 3.292 -2.955 -1.875 1.00 0.00 C ATOM 0 H THR A 13 2.249 -5.179 -1.282 1.00 0.00 H new ATOM 0 HA THR A 13 4.990 -5.628 -0.474 1.00 0.00 H new ATOM 0 HB THR A 13 4.440 -4.591 -2.630 1.00 0.00 H new ATOM 0 HG1 THR A 13 5.508 -2.366 -1.300 1.00 0.00 H new ATOM 0 HG21 THR A 13 3.484 -2.312 -2.734 1.00 0.00 H new ATOM 0 HG22 THR A 13 2.347 -3.479 -2.018 1.00 0.00 H new ATOM 0 HG23 THR A 13 3.237 -2.347 -0.972 1.00 0.00 H new ATOM 175 N GLU A 14 3.146 -4.248 1.586 1.00 0.00 N ATOM 176 CA GLU A 14 3.042 -3.524 2.847 1.00 0.00 C ATOM 177 C GLU A 14 4.119 -3.987 3.818 1.00 0.00 C ATOM 178 O GLU A 14 4.808 -3.178 4.431 1.00 0.00 O ATOM 179 CB GLU A 14 1.657 -3.728 3.454 1.00 0.00 C ATOM 180 CG GLU A 14 1.300 -2.713 4.520 1.00 0.00 C ATOM 181 CD GLU A 14 -0.189 -2.661 4.775 1.00 0.00 C ATOM 182 OE1 GLU A 14 -0.946 -2.505 3.793 1.00 0.00 O ATOM 183 OE2 GLU A 14 -0.598 -2.767 5.942 1.00 0.00 O ATOM 0 H GLU A 14 2.366 -4.877 1.394 1.00 0.00 H new ATOM 0 HA GLU A 14 3.188 -2.461 2.653 1.00 0.00 H new ATOM 0 HB2 GLU A 14 0.912 -3.683 2.659 1.00 0.00 H new ATOM 0 HB3 GLU A 14 1.603 -4.728 3.885 1.00 0.00 H new ATOM 0 HG2 GLU A 14 1.818 -2.962 5.446 1.00 0.00 H new ATOM 0 HG3 GLU A 14 1.650 -1.727 4.214 1.00 0.00 H new ATOM 190 N VAL A 15 4.269 -5.300 3.932 1.00 0.00 N ATOM 191 CA VAL A 15 5.273 -5.890 4.815 1.00 0.00 C ATOM 192 C VAL A 15 6.688 -5.494 4.390 1.00 0.00 C ATOM 193 O VAL A 15 7.623 -5.547 5.186 1.00 0.00 O ATOM 194 CB VAL A 15 5.162 -7.429 4.859 1.00 0.00 C ATOM 195 CG1 VAL A 15 3.835 -7.851 5.473 1.00 0.00 C ATOM 196 CG2 VAL A 15 5.320 -8.028 3.466 1.00 0.00 C ATOM 0 H VAL A 15 3.707 -5.982 3.423 1.00 0.00 H new ATOM 0 HA VAL A 15 5.079 -5.499 5.814 1.00 0.00 H new ATOM 0 HB VAL A 15 5.970 -7.808 5.484 1.00 0.00 H new ATOM 0 HG11 VAL A 15 3.774 -8.939 5.496 1.00 0.00 H new ATOM 0 HG12 VAL A 15 3.764 -7.462 6.489 1.00 0.00 H new ATOM 0 HG13 VAL A 15 3.015 -7.454 4.875 1.00 0.00 H new ATOM 0 HG21 VAL A 15 5.238 -9.113 3.525 1.00 0.00 H new ATOM 0 HG22 VAL A 15 4.539 -7.640 2.812 1.00 0.00 H new ATOM 0 HG23 VAL A 15 6.297 -7.760 3.063 1.00 0.00 H new ATOM 206 N ILE A 16 6.831 -5.102 3.129 1.00 0.00 N ATOM 207 CA ILE A 16 8.119 -4.697 2.588 1.00 0.00 C ATOM 208 C ILE A 16 8.493 -3.298 3.071 1.00 0.00 C ATOM 209 O ILE A 16 9.670 -2.973 3.231 1.00 0.00 O ATOM 210 CB ILE A 16 8.116 -4.737 1.042 1.00 0.00 C ATOM 211 CG1 ILE A 16 7.695 -6.128 0.552 1.00 0.00 C ATOM 212 CG2 ILE A 16 9.488 -4.370 0.487 1.00 0.00 C ATOM 213 CD1 ILE A 16 7.603 -6.245 -0.955 1.00 0.00 C ATOM 0 H ILE A 16 6.063 -5.057 2.459 1.00 0.00 H new ATOM 0 HA ILE A 16 8.864 -5.407 2.949 1.00 0.00 H new ATOM 0 HB ILE A 16 7.397 -4.003 0.679 1.00 0.00 H new ATOM 0 HG12 ILE A 16 8.409 -6.864 0.921 1.00 0.00 H new ATOM 0 HG13 ILE A 16 6.727 -6.378 0.986 1.00 0.00 H new ATOM 0 HG21 ILE A 16 9.461 -4.405 -0.602 1.00 0.00 H new ATOM 0 HG22 ILE A 16 9.754 -3.364 0.811 1.00 0.00 H new ATOM 0 HG23 ILE A 16 10.231 -5.078 0.855 1.00 0.00 H new ATOM 0 HD11 ILE A 16 7.300 -7.257 -1.224 1.00 0.00 H new ATOM 0 HD12 ILE A 16 6.867 -5.534 -1.331 1.00 0.00 H new ATOM 0 HD13 ILE A 16 8.576 -6.028 -1.397 1.00 0.00 H new ATOM 225 N GLY A 17 7.482 -2.484 3.307 1.00 0.00 N ATOM 226 CA GLY A 17 7.717 -1.131 3.774 1.00 0.00 C ATOM 227 C GLY A 17 6.564 -0.199 3.468 1.00 0.00 C ATOM 228 O GLY A 17 6.384 0.820 4.136 1.00 0.00 O ATOM 0 H GLY A 17 6.500 -2.732 3.185 1.00 0.00 H new ATOM 0 HA2 GLY A 17 7.890 -1.147 4.850 1.00 0.00 H new ATOM 0 HA3 GLY A 17 8.625 -0.744 3.311 1.00 0.00 H new ATOM 232 N CYS A 18 5.790 -0.538 2.444 1.00 0.00 N ATOM 233 CA CYS A 18 4.654 0.282 2.040 1.00 0.00 C ATOM 234 C CYS A 18 3.575 0.298 3.116 1.00 0.00 C ATOM 235 O CYS A 18 3.533 -0.570 3.980 1.00 0.00 O ATOM 236 CB CYS A 18 4.070 -0.231 0.727 1.00 0.00 C ATOM 237 SG CYS A 18 5.267 -0.291 -0.645 1.00 0.00 S ATOM 0 H CYS A 18 5.928 -1.375 1.878 1.00 0.00 H new ATOM 0 HA CYS A 18 5.012 1.302 1.899 1.00 0.00 H new ATOM 0 HB2 CYS A 18 3.666 -1.231 0.887 1.00 0.00 H new ATOM 0 HB3 CYS A 18 3.235 0.407 0.439 1.00 0.00 H new ATOM 242 N SER A 19 2.709 1.292 3.053 1.00 0.00 N ATOM 243 CA SER A 19 1.631 1.429 4.019 1.00 0.00 C ATOM 244 C SER A 19 0.341 1.854 3.324 1.00 0.00 C ATOM 245 O SER A 19 0.361 2.703 2.427 1.00 0.00 O ATOM 246 CB SER A 19 2.026 2.443 5.096 1.00 0.00 C ATOM 247 OG SER A 19 2.638 3.586 4.518 1.00 0.00 O ATOM 0 H SER A 19 2.730 2.021 2.340 1.00 0.00 H new ATOM 0 HA SER A 19 1.456 0.464 4.494 1.00 0.00 H new ATOM 0 HB2 SER A 19 1.142 2.744 5.658 1.00 0.00 H new ATOM 0 HB3 SER A 19 2.712 1.978 5.805 1.00 0.00 H new ATOM 0 HG SER A 19 2.880 4.220 5.225 1.00 0.00 H new ATOM 253 N CYS A 20 -0.769 1.244 3.723 1.00 0.00 N ATOM 254 CA CYS A 20 -2.068 1.539 3.135 1.00 0.00 C ATOM 255 C CYS A 20 -2.525 2.952 3.491 1.00 0.00 C ATOM 256 O CYS A 20 -2.588 3.320 4.667 1.00 0.00 O ATOM 257 CB CYS A 20 -3.104 0.513 3.607 1.00 0.00 C ATOM 258 SG CYS A 20 -4.804 0.850 3.040 1.00 0.00 S ATOM 0 H CYS A 20 -0.794 0.537 4.457 1.00 0.00 H new ATOM 0 HA CYS A 20 -1.973 1.478 2.051 1.00 0.00 H new ATOM 0 HB2 CYS A 20 -2.806 -0.475 3.257 1.00 0.00 H new ATOM 0 HB3 CYS A 20 -3.096 0.481 4.696 1.00 0.00 H new ATOM 263 N LYS A 21 -2.843 3.745 2.473 1.00 0.00 N ATOM 264 CA LYS A 21 -3.292 5.107 2.689 1.00 0.00 C ATOM 265 C LYS A 21 -4.223 5.512 1.550 1.00 0.00 C ATOM 266 O LYS A 21 -3.858 5.405 0.394 1.00 0.00 O ATOM 267 CB LYS A 21 -2.088 6.054 2.749 1.00 0.00 C ATOM 268 CG LYS A 21 -2.290 7.258 3.657 1.00 0.00 C ATOM 269 CD LYS A 21 -2.313 6.839 5.121 1.00 0.00 C ATOM 270 CE LYS A 21 -2.205 8.033 6.059 1.00 0.00 C ATOM 271 NZ LYS A 21 -3.385 8.935 5.962 1.00 0.00 N ATOM 0 H LYS A 21 -2.797 3.464 1.493 1.00 0.00 H new ATOM 0 HA LYS A 21 -3.828 5.169 3.636 1.00 0.00 H new ATOM 0 HB2 LYS A 21 -1.217 5.496 3.092 1.00 0.00 H new ATOM 0 HB3 LYS A 21 -1.865 6.405 1.742 1.00 0.00 H new ATOM 0 HG2 LYS A 21 -1.489 7.979 3.494 1.00 0.00 H new ATOM 0 HG3 LYS A 21 -3.225 7.757 3.403 1.00 0.00 H new ATOM 0 HD2 LYS A 21 -3.236 6.298 5.328 1.00 0.00 H new ATOM 0 HD3 LYS A 21 -1.490 6.151 5.314 1.00 0.00 H new ATOM 0 HE2 LYS A 21 -2.105 7.679 7.085 1.00 0.00 H new ATOM 0 HE3 LYS A 21 -1.301 8.595 5.826 1.00 0.00 H new ATOM 0 HZ1 LYS A 21 -3.267 9.733 6.618 1.00 0.00 H new ATOM 0 HZ2 LYS A 21 -3.467 9.295 4.990 1.00 0.00 H new ATOM 0 HZ3 LYS A 21 -4.246 8.408 6.210 1.00 0.00 H new ATOM 285 N ASN A 22 -5.429 5.953 1.894 1.00 0.00 N ATOM 286 CA ASN A 22 -6.444 6.364 0.906 1.00 0.00 C ATOM 287 C ASN A 22 -6.638 5.313 -0.197 1.00 0.00 C ATOM 288 O ASN A 22 -6.794 5.653 -1.369 1.00 0.00 O ATOM 289 CB ASN A 22 -6.160 7.770 0.308 1.00 0.00 C ATOM 290 CG ASN A 22 -4.859 7.902 -0.488 1.00 0.00 C ATOM 291 OD1 ASN A 22 -4.668 7.274 -1.526 1.00 0.00 O ATOM 292 ND2 ASN A 22 -3.957 8.747 -0.009 1.00 0.00 N ATOM 0 H ASN A 22 -5.739 6.039 2.862 1.00 0.00 H new ATOM 0 HA ASN A 22 -7.384 6.438 1.453 1.00 0.00 H new ATOM 0 HB2 ASN A 22 -6.991 8.043 -0.342 1.00 0.00 H new ATOM 0 HB3 ASN A 22 -6.141 8.494 1.123 1.00 0.00 H new ATOM 0 HD21 ASN A 22 -3.077 8.889 -0.505 1.00 0.00 H new ATOM 0 HD22 ASN A 22 -4.143 9.255 0.856 1.00 0.00 H new ATOM 299 N LYS A 23 -6.654 4.031 0.209 1.00 0.00 N ATOM 300 CA LYS A 23 -6.854 2.896 -0.707 1.00 0.00 C ATOM 301 C LYS A 23 -5.580 2.531 -1.487 1.00 0.00 C ATOM 302 O LYS A 23 -5.497 1.455 -2.078 1.00 0.00 O ATOM 303 CB LYS A 23 -8.046 3.172 -1.653 1.00 0.00 C ATOM 304 CG LYS A 23 -7.987 2.464 -2.998 1.00 0.00 C ATOM 305 CD LYS A 23 -9.067 2.972 -3.937 1.00 0.00 C ATOM 306 CE LYS A 23 -8.940 2.351 -5.318 1.00 0.00 C ATOM 307 NZ LYS A 23 -9.951 2.892 -6.265 1.00 0.00 N ATOM 0 H LYS A 23 -6.528 3.753 1.182 1.00 0.00 H new ATOM 0 HA LYS A 23 -7.091 2.023 -0.098 1.00 0.00 H new ATOM 0 HB2 LYS A 23 -8.966 2.879 -1.147 1.00 0.00 H new ATOM 0 HB3 LYS A 23 -8.108 4.246 -1.829 1.00 0.00 H new ATOM 0 HG2 LYS A 23 -7.007 2.618 -3.450 1.00 0.00 H new ATOM 0 HG3 LYS A 23 -8.105 1.390 -2.852 1.00 0.00 H new ATOM 0 HD2 LYS A 23 -10.049 2.743 -3.522 1.00 0.00 H new ATOM 0 HD3 LYS A 23 -9.000 4.057 -4.017 1.00 0.00 H new ATOM 0 HE2 LYS A 23 -7.940 2.538 -5.709 1.00 0.00 H new ATOM 0 HE3 LYS A 23 -9.056 1.270 -5.242 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 -9.831 2.443 -7.195 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 -10.906 2.692 -5.905 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 -9.824 3.920 -6.358 1.00 0.00 H new ATOM 321 N VAL A 24 -4.582 3.399 -1.484 1.00 0.00 N ATOM 322 CA VAL A 24 -3.341 3.115 -2.196 1.00 0.00 C ATOM 323 C VAL A 24 -2.168 2.988 -1.225 1.00 0.00 C ATOM 324 O VAL A 24 -2.020 3.781 -0.306 1.00 0.00 O ATOM 325 CB VAL A 24 -3.029 4.217 -3.237 1.00 0.00 C ATOM 326 CG1 VAL A 24 -1.793 3.863 -4.053 1.00 0.00 C ATOM 327 CG2 VAL A 24 -4.225 4.447 -4.152 1.00 0.00 C ATOM 0 H VAL A 24 -4.603 4.298 -1.003 1.00 0.00 H new ATOM 0 HA VAL A 24 -3.477 2.166 -2.715 1.00 0.00 H new ATOM 0 HB VAL A 24 -2.825 5.141 -2.697 1.00 0.00 H new ATOM 0 HG11 VAL A 24 -1.596 4.654 -4.777 1.00 0.00 H new ATOM 0 HG12 VAL A 24 -0.936 3.758 -3.388 1.00 0.00 H new ATOM 0 HG13 VAL A 24 -1.961 2.923 -4.579 1.00 0.00 H new ATOM 0 HG21 VAL A 24 -3.985 5.225 -4.876 1.00 0.00 H new ATOM 0 HG22 VAL A 24 -4.463 3.523 -4.678 1.00 0.00 H new ATOM 0 HG23 VAL A 24 -5.084 4.758 -3.557 1.00 0.00 H new ATOM 337 N CYS A 25 -1.324 1.991 -1.423 1.00 0.00 N ATOM 338 CA CYS A 25 -0.177 1.819 -0.547 1.00 0.00 C ATOM 339 C CYS A 25 0.997 2.677 -1.008 1.00 0.00 C ATOM 340 O CYS A 25 1.395 2.645 -2.181 1.00 0.00 O ATOM 341 CB CYS A 25 0.226 0.350 -0.434 1.00 0.00 C ATOM 342 SG CYS A 25 -0.624 -0.505 0.933 1.00 0.00 S ATOM 0 H CYS A 25 -1.407 1.299 -2.168 1.00 0.00 H new ATOM 0 HA CYS A 25 -0.469 2.155 0.448 1.00 0.00 H new ATOM 0 HB2 CYS A 25 0.001 -0.158 -1.372 1.00 0.00 H new ATOM 0 HB3 CYS A 25 1.304 0.283 -0.286 1.00 0.00 H new ATOM 347 N TYR A 26 1.537 3.452 -0.075 1.00 0.00 N ATOM 348 CA TYR A 26 2.655 4.336 -0.365 1.00 0.00 C ATOM 349 C TYR A 26 3.855 4.014 0.514 1.00 0.00 C ATOM 350 O TYR A 26 3.710 3.570 1.656 1.00 0.00 O ATOM 351 CB TYR A 26 2.276 5.806 -0.147 1.00 0.00 C ATOM 352 CG TYR A 26 1.092 6.290 -0.955 1.00 0.00 C ATOM 353 CD1 TYR A 26 1.255 6.776 -2.246 1.00 0.00 C ATOM 354 CD2 TYR A 26 -0.189 6.270 -0.420 1.00 0.00 C ATOM 355 CE1 TYR A 26 0.176 7.227 -2.980 1.00 0.00 C ATOM 356 CE2 TYR A 26 -1.273 6.722 -1.147 1.00 0.00 C ATOM 357 CZ TYR A 26 -1.087 7.198 -2.425 1.00 0.00 C ATOM 358 OH TYR A 26 -2.164 7.650 -3.151 1.00 0.00 O ATOM 0 H TYR A 26 1.216 3.485 0.892 1.00 0.00 H new ATOM 0 HA TYR A 26 2.914 4.178 -1.412 1.00 0.00 H new ATOM 0 HB2 TYR A 26 2.060 5.956 0.911 1.00 0.00 H new ATOM 0 HB3 TYR A 26 3.139 6.427 -0.388 1.00 0.00 H new ATOM 0 HD1 TYR A 26 2.242 6.802 -2.683 1.00 0.00 H new ATOM 0 HD2 TYR A 26 -0.340 5.895 0.581 1.00 0.00 H new ATOM 0 HE1 TYR A 26 0.320 7.600 -3.983 1.00 0.00 H new ATOM 0 HE2 TYR A 26 -2.262 6.702 -0.714 1.00 0.00 H new ATOM 0 HH TYR A 26 -2.984 7.530 -2.628 1.00 0.00 H new ATOM 368 N LEU A 27 5.031 4.278 -0.022 1.00 0.00 N ATOM 369 CA LEU A 27 6.285 4.080 0.675 1.00 0.00 C ATOM 370 C LEU A 27 6.994 5.420 0.736 1.00 0.00 C ATOM 371 O LEU A 27 7.577 5.863 -0.251 1.00 0.00 O ATOM 372 CB LEU A 27 7.157 3.053 -0.055 1.00 0.00 C ATOM 373 CG LEU A 27 8.554 2.835 0.534 1.00 0.00 C ATOM 374 CD1 LEU A 27 8.466 2.367 1.977 1.00 0.00 C ATOM 375 CD2 LEU A 27 9.330 1.833 -0.306 1.00 0.00 C ATOM 0 H LEU A 27 5.143 4.642 -0.968 1.00 0.00 H new ATOM 0 HA LEU A 27 6.098 3.698 1.679 1.00 0.00 H new ATOM 0 HB2 LEU A 27 6.632 2.098 -0.063 1.00 0.00 H new ATOM 0 HB3 LEU A 27 7.265 3.367 -1.093 1.00 0.00 H new ATOM 0 HG LEU A 27 9.085 3.787 0.519 1.00 0.00 H new ATOM 0 HD11 LEU A 27 9.471 2.219 2.373 1.00 0.00 H new ATOM 0 HD12 LEU A 27 7.948 3.119 2.572 1.00 0.00 H new ATOM 0 HD13 LEU A 27 7.916 1.427 2.022 1.00 0.00 H new ATOM 0 HD21 LEU A 27 10.321 1.688 0.124 1.00 0.00 H new ATOM 0 HD22 LEU A 27 8.798 0.882 -0.321 1.00 0.00 H new ATOM 0 HD23 LEU A 27 9.428 2.210 -1.324 1.00 0.00 H new ATOM 387 N ASN A 28 6.895 6.081 1.881 1.00 0.00 N ATOM 388 CA ASN A 28 7.495 7.402 2.065 1.00 0.00 C ATOM 389 C ASN A 28 6.928 8.368 1.023 1.00 0.00 C ATOM 390 O ASN A 28 7.666 9.078 0.340 1.00 0.00 O ATOM 391 CB ASN A 28 9.027 7.328 1.972 1.00 0.00 C ATOM 392 CG ASN A 28 9.704 8.612 2.421 1.00 0.00 C ATOM 393 OD1 ASN A 28 9.525 9.056 3.552 1.00 0.00 O ATOM 394 ND2 ASN A 28 10.485 9.215 1.539 1.00 0.00 N ATOM 0 H ASN A 28 6.404 5.725 2.701 1.00 0.00 H new ATOM 0 HA ASN A 28 7.247 7.769 3.061 1.00 0.00 H new ATOM 0 HB2 ASN A 28 9.385 6.500 2.584 1.00 0.00 H new ATOM 0 HB3 ASN A 28 9.314 7.111 0.943 1.00 0.00 H new ATOM 0 HD21 ASN A 28 10.964 10.080 1.789 1.00 0.00 H new ATOM 0 HD22 ASN A 28 10.608 8.814 0.609 1.00 0.00 H new ATOM 401 N SER A 29 5.596 8.357 0.910 1.00 0.00 N ATOM 402 CA SER A 29 4.852 9.201 -0.034 1.00 0.00 C ATOM 403 C SER A 29 4.980 8.713 -1.484 1.00 0.00 C ATOM 404 O SER A 29 4.327 9.247 -2.380 1.00 0.00 O ATOM 405 CB SER A 29 5.294 10.664 0.078 1.00 0.00 C ATOM 406 OG SER A 29 5.189 11.122 1.418 1.00 0.00 O ATOM 0 H SER A 29 4.997 7.756 1.476 1.00 0.00 H new ATOM 0 HA SER A 29 3.800 9.127 0.240 1.00 0.00 H new ATOM 0 HB2 SER A 29 6.323 10.765 -0.266 1.00 0.00 H new ATOM 0 HB3 SER A 29 4.678 11.285 -0.573 1.00 0.00 H new ATOM 0 HG SER A 29 5.478 12.057 1.468 1.00 0.00 H new ATOM 412 N ILE A 30 5.807 7.701 -1.719 1.00 0.00 N ATOM 413 CA ILE A 30 5.990 7.169 -3.065 1.00 0.00 C ATOM 414 C ILE A 30 4.971 6.068 -3.353 1.00 0.00 C ATOM 415 O ILE A 30 4.796 5.155 -2.552 1.00 0.00 O ATOM 416 CB ILE A 30 7.418 6.607 -3.256 1.00 0.00 C ATOM 417 CG1 ILE A 30 8.465 7.686 -2.956 1.00 0.00 C ATOM 418 CG2 ILE A 30 7.603 6.062 -4.668 1.00 0.00 C ATOM 419 CD1 ILE A 30 8.357 8.911 -3.844 1.00 0.00 C ATOM 0 H ILE A 30 6.359 7.234 -1.000 1.00 0.00 H new ATOM 0 HA ILE A 30 5.840 7.992 -3.764 1.00 0.00 H new ATOM 0 HB ILE A 30 7.556 5.785 -2.553 1.00 0.00 H new ATOM 0 HG12 ILE A 30 8.367 7.994 -1.915 1.00 0.00 H new ATOM 0 HG13 ILE A 30 9.460 7.254 -3.068 1.00 0.00 H new ATOM 0 HG21 ILE A 30 8.615 5.672 -4.778 1.00 0.00 H new ATOM 0 HG22 ILE A 30 6.885 5.262 -4.846 1.00 0.00 H new ATOM 0 HG23 ILE A 30 7.442 6.862 -5.391 1.00 0.00 H new ATOM 0 HD11 ILE A 30 9.131 9.628 -3.570 1.00 0.00 H new ATOM 0 HD12 ILE A 30 8.486 8.618 -4.886 1.00 0.00 H new ATOM 0 HD13 ILE A 30 7.376 9.369 -3.715 1.00 0.00 H new ATOM 431 N SER A 31 4.303 6.158 -4.494 1.00 0.00 N ATOM 432 CA SER A 31 3.313 5.169 -4.883 1.00 0.00 C ATOM 433 C SER A 31 3.967 3.806 -5.072 1.00 0.00 C ATOM 434 O SER A 31 4.907 3.660 -5.850 1.00 0.00 O ATOM 435 CB SER A 31 2.624 5.612 -6.173 1.00 0.00 C ATOM 436 OG SER A 31 2.154 6.945 -6.059 1.00 0.00 O ATOM 0 H SER A 31 4.431 6.912 -5.169 1.00 0.00 H new ATOM 0 HA SER A 31 2.568 5.083 -4.092 1.00 0.00 H new ATOM 0 HB2 SER A 31 3.321 5.537 -7.007 1.00 0.00 H new ATOM 0 HB3 SER A 31 1.791 4.945 -6.393 1.00 0.00 H new ATOM 0 HG SER A 31 1.717 7.211 -6.895 1.00 0.00 H new