USER MOD reduce.3.24.130724 H: found=0, std=0, add=180, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 179 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 H2 : A 1 CYS N : A 29 VAL C :(NH2R) USER MOD Set 1.1: A 18 THR OG1 : rot 145:sc= 0.859 USER MOD Set 1.2: A 23 THR OG1 : rot 28:sc= 1.11 USER MOD Single : A 1 CYS N :NH3+ 130:sc= -0.0528 (180deg=-0.637) USER MOD Single : A 4 THR OG1 : rot 40:sc= 0.312 USER MOD Single : A 9 THR OG1 : rot 180:sc= -0.251 USER MOD Single : A 11 ASN : amide:sc= 0.428 X(o=0.43,f=0) USER MOD Single : A 12 THR OG1 : rot 90:sc= 1.24 USER MOD Single : A 16 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N CYS A 1 2.701 1.400 4.973 1.00 0.00 N ATOM 2 CA CYS A 1 1.879 2.454 4.389 1.00 0.00 C ATOM 3 C CYS A 1 0.524 2.499 5.093 1.00 0.00 C ATOM 4 O CYS A 1 -0.013 3.569 5.370 1.00 0.00 O ATOM 5 CB CYS A 1 1.702 2.213 2.887 1.00 0.00 C ATOM 6 SG CYS A 1 3.213 1.601 2.062 1.00 0.00 S ATOM 0 H1 CYS A 1 3.088 0.802 4.215 1.00 0.00 H new ATOM 0 H3 CYS A 1 2.119 0.819 5.610 1.00 0.00 H new ATOM 0 HA CYS A 1 2.375 3.415 4.524 1.00 0.00 H new ATOM 0 HB2 CYS A 1 0.898 1.493 2.735 1.00 0.00 H new ATOM 0 HB3 CYS A 1 1.390 3.143 2.412 1.00 0.00 H new ATOM 11 N GLY A 2 -0.006 1.315 5.398 1.00 0.00 N ATOM 12 CA GLY A 2 -1.277 1.204 6.094 1.00 0.00 C ATOM 13 C GLY A 2 -2.481 1.473 5.214 1.00 0.00 C ATOM 14 O GLY A 2 -3.529 0.851 5.384 1.00 0.00 O ATOM 0 H GLY A 2 0.430 0.421 5.172 1.00 0.00 H new ATOM 0 HA2 GLY A 2 -1.363 0.203 6.516 1.00 0.00 H new ATOM 0 HA3 GLY A 2 -1.286 1.904 6.930 1.00 0.00 H new ATOM 18 N GLU A 3 -2.339 2.413 4.296 1.00 0.00 N ATOM 19 CA GLU A 3 -3.424 2.788 3.403 1.00 0.00 C ATOM 20 C GLU A 3 -3.895 1.611 2.551 1.00 0.00 C ATOM 21 O GLU A 3 -3.093 0.821 2.035 1.00 0.00 O ATOM 22 CB GLU A 3 -3.002 3.948 2.499 1.00 0.00 C ATOM 23 CG GLU A 3 -1.910 3.589 1.507 1.00 0.00 C ATOM 24 CD GLU A 3 -1.699 4.667 0.469 1.00 0.00 C ATOM 25 OE1 GLU A 3 -2.691 5.095 -0.154 1.00 0.00 O ATOM 26 OE2 GLU A 3 -0.543 5.077 0.261 1.00 0.00 O ATOM 0 H GLU A 3 -1.475 2.935 4.148 1.00 0.00 H new ATOM 0 HA GLU A 3 -4.259 3.104 4.029 1.00 0.00 H new ATOM 0 HB2 GLU A 3 -3.874 4.305 1.951 1.00 0.00 H new ATOM 0 HB3 GLU A 3 -2.657 4.774 3.121 1.00 0.00 H new ATOM 0 HG2 GLU A 3 -0.977 3.417 2.044 1.00 0.00 H new ATOM 0 HG3 GLU A 3 -2.168 2.654 1.009 1.00 0.00 H new ATOM 33 N THR A 4 -5.204 1.510 2.403 1.00 0.00 N ATOM 34 CA THR A 4 -5.809 0.461 1.613 1.00 0.00 C ATOM 35 C THR A 4 -5.949 0.922 0.165 1.00 0.00 C ATOM 36 O THR A 4 -6.627 1.913 -0.113 1.00 0.00 O ATOM 37 CB THR A 4 -7.192 0.096 2.180 1.00 0.00 C ATOM 38 OG1 THR A 4 -7.975 1.287 2.342 1.00 0.00 O ATOM 39 CG2 THR A 4 -7.061 -0.617 3.519 1.00 0.00 C ATOM 0 H THR A 4 -5.873 2.153 2.827 1.00 0.00 H new ATOM 0 HA THR A 4 -5.170 -0.421 1.651 1.00 0.00 H new ATOM 0 HB THR A 4 -7.685 -0.577 1.479 1.00 0.00 H new ATOM 0 HG1 THR A 4 -7.824 1.884 1.580 1.00 0.00 H new ATOM 0 HG21 THR A 4 -8.053 -0.864 3.898 1.00 0.00 H new ATOM 0 HG22 THR A 4 -6.484 -1.532 3.389 1.00 0.00 H new ATOM 0 HG23 THR A 4 -6.553 0.034 4.230 1.00 0.00 H new ATOM 47 N CYS A 5 -5.304 0.221 -0.755 1.00 0.00 N ATOM 48 CA CYS A 5 -5.360 0.596 -2.161 1.00 0.00 C ATOM 49 C CYS A 5 -6.545 -0.057 -2.867 1.00 0.00 C ATOM 50 O CYS A 5 -6.381 -0.767 -3.855 1.00 0.00 O ATOM 51 CB CYS A 5 -4.049 0.242 -2.871 1.00 0.00 C ATOM 52 SG CYS A 5 -3.599 -1.523 -2.800 1.00 0.00 S ATOM 0 H CYS A 5 -4.739 -0.605 -0.556 1.00 0.00 H new ATOM 0 HA CYS A 5 -5.499 1.676 -2.208 1.00 0.00 H new ATOM 0 HB2 CYS A 5 -4.125 0.542 -3.916 1.00 0.00 H new ATOM 0 HB3 CYS A 5 -3.242 0.827 -2.429 1.00 0.00 H new ATOM 57 N PHE A 6 -7.747 0.207 -2.362 1.00 0.00 N ATOM 58 CA PHE A 6 -8.962 -0.341 -2.960 1.00 0.00 C ATOM 59 C PHE A 6 -9.076 0.090 -4.416 1.00 0.00 C ATOM 60 O PHE A 6 -9.520 -0.676 -5.269 1.00 0.00 O ATOM 61 CB PHE A 6 -10.205 0.105 -2.185 1.00 0.00 C ATOM 62 CG PHE A 6 -10.519 -0.746 -0.984 1.00 0.00 C ATOM 63 CD1 PHE A 6 -9.540 -1.055 -0.054 1.00 0.00 C ATOM 64 CD2 PHE A 6 -11.800 -1.236 -0.789 1.00 0.00 C ATOM 65 CE1 PHE A 6 -9.833 -1.838 1.046 1.00 0.00 C ATOM 66 CE2 PHE A 6 -12.099 -2.019 0.309 1.00 0.00 C ATOM 67 CZ PHE A 6 -11.115 -2.320 1.228 1.00 0.00 C ATOM 0 H PHE A 6 -7.906 0.794 -1.544 1.00 0.00 H new ATOM 0 HA PHE A 6 -8.899 -1.428 -2.913 1.00 0.00 H new ATOM 0 HB2 PHE A 6 -10.067 1.136 -1.860 1.00 0.00 H new ATOM 0 HB3 PHE A 6 -11.062 0.095 -2.858 1.00 0.00 H new ATOM 0 HD1 PHE A 6 -8.537 -0.680 -0.190 1.00 0.00 H new ATOM 0 HD2 PHE A 6 -12.575 -1.003 -1.504 1.00 0.00 H new ATOM 0 HE1 PHE A 6 -9.060 -2.073 1.763 1.00 0.00 H new ATOM 0 HE2 PHE A 6 -13.102 -2.395 0.448 1.00 0.00 H new ATOM 0 HZ PHE A 6 -11.346 -2.931 2.088 1.00 0.00 H new ATOM 77 N GLY A 7 -8.655 1.319 -4.692 1.00 0.00 N ATOM 78 CA GLY A 7 -8.703 1.835 -6.046 1.00 0.00 C ATOM 79 C GLY A 7 -7.442 1.527 -6.833 1.00 0.00 C ATOM 80 O GLY A 7 -7.170 2.167 -7.848 1.00 0.00 O ATOM 0 H GLY A 7 -8.281 1.968 -4.000 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -9.563 1.409 -6.563 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -8.853 2.914 -6.015 1.00 0.00 H new ATOM 84 N GLY A 8 -6.674 0.543 -6.369 1.00 0.00 N ATOM 85 CA GLY A 8 -5.448 0.152 -7.051 1.00 0.00 C ATOM 86 C GLY A 8 -4.285 1.112 -6.834 1.00 0.00 C ATOM 87 O GLY A 8 -3.129 0.696 -6.816 1.00 0.00 O ATOM 0 H GLY A 8 -6.880 0.006 -5.527 1.00 0.00 H new ATOM 0 HA2 GLY A 8 -5.155 -0.841 -6.709 1.00 0.00 H new ATOM 0 HA3 GLY A 8 -5.648 0.075 -8.120 1.00 0.00 H new ATOM 91 N THR A 9 -4.580 2.392 -6.691 1.00 0.00 N ATOM 92 CA THR A 9 -3.545 3.396 -6.499 1.00 0.00 C ATOM 93 C THR A 9 -3.222 3.592 -5.023 1.00 0.00 C ATOM 94 O THR A 9 -3.976 3.170 -4.141 1.00 0.00 O ATOM 95 CB THR A 9 -3.944 4.749 -7.132 1.00 0.00 C ATOM 96 OG1 THR A 9 -2.890 5.709 -6.981 1.00 0.00 O ATOM 97 CG2 THR A 9 -5.227 5.291 -6.516 1.00 0.00 C ATOM 0 H THR A 9 -5.530 2.763 -6.704 1.00 0.00 H new ATOM 0 HA THR A 9 -2.652 3.026 -7.003 1.00 0.00 H new ATOM 0 HB THR A 9 -4.118 4.575 -8.194 1.00 0.00 H new ATOM 0 HG1 THR A 9 -3.160 6.558 -7.389 1.00 0.00 H new ATOM 0 HG21 THR A 9 -5.481 6.243 -6.982 1.00 0.00 H new ATOM 0 HG22 THR A 9 -6.037 4.580 -6.678 1.00 0.00 H new ATOM 0 HG23 THR A 9 -5.083 5.438 -5.446 1.00 0.00 H new ATOM 105 N CYS A 10 -2.102 4.247 -4.777 1.00 0.00 N ATOM 106 CA CYS A 10 -1.642 4.535 -3.426 1.00 0.00 C ATOM 107 C CYS A 10 -1.272 6.009 -3.310 1.00 0.00 C ATOM 108 O CYS A 10 -0.830 6.625 -4.282 1.00 0.00 O ATOM 109 CB CYS A 10 -0.441 3.658 -3.058 1.00 0.00 C ATOM 110 SG CYS A 10 -0.771 1.865 -3.153 1.00 0.00 S ATOM 0 H CYS A 10 -1.483 4.596 -5.508 1.00 0.00 H new ATOM 0 HA CYS A 10 -2.451 4.311 -2.730 1.00 0.00 H new ATOM 0 HB2 CYS A 10 0.389 3.900 -3.722 1.00 0.00 H new ATOM 0 HB3 CYS A 10 -0.121 3.905 -2.046 1.00 0.00 H new ATOM 115 N ASN A 11 -1.481 6.566 -2.130 1.00 0.00 N ATOM 116 CA ASN A 11 -1.198 7.973 -1.868 1.00 0.00 C ATOM 117 C ASN A 11 0.235 8.167 -1.388 1.00 0.00 C ATOM 118 O ASN A 11 0.756 9.283 -1.393 1.00 0.00 O ATOM 119 CB ASN A 11 -2.169 8.505 -0.812 1.00 0.00 C ATOM 120 CG ASN A 11 -3.617 8.426 -1.259 1.00 0.00 C ATOM 121 OD1 ASN A 11 -4.086 9.251 -2.041 1.00 0.00 O ATOM 122 ND2 ASN A 11 -4.323 7.409 -0.789 1.00 0.00 N ATOM 0 H ASN A 11 -1.851 6.060 -1.325 1.00 0.00 H new ATOM 0 HA ASN A 11 -1.324 8.525 -2.799 1.00 0.00 H new ATOM 0 HB2 ASN A 11 -2.045 7.936 0.109 1.00 0.00 H new ATOM 0 HB3 ASN A 11 -1.919 9.541 -0.583 1.00 0.00 H new ATOM 0 HD21 ASN A 11 -5.295 7.288 -1.074 1.00 0.00 H new ATOM 0 HD22 ASN A 11 -3.895 6.747 -0.142 1.00 0.00 H new ATOM 129 N THR A 12 0.860 7.086 -0.951 1.00 0.00 N ATOM 130 CA THR A 12 2.218 7.151 -0.441 1.00 0.00 C ATOM 131 C THR A 12 3.227 6.669 -1.483 1.00 0.00 C ATOM 132 O THR A 12 3.141 5.543 -1.980 1.00 0.00 O ATOM 133 CB THR A 12 2.356 6.288 0.827 1.00 0.00 C ATOM 134 OG1 THR A 12 1.217 6.482 1.673 1.00 0.00 O ATOM 135 CG2 THR A 12 3.624 6.638 1.591 1.00 0.00 C ATOM 0 H THR A 12 0.448 6.153 -0.940 1.00 0.00 H new ATOM 0 HA THR A 12 2.428 8.194 -0.204 1.00 0.00 H new ATOM 0 HB THR A 12 2.414 5.243 0.523 1.00 0.00 H new ATOM 0 HG1 THR A 12 0.519 5.837 1.434 1.00 0.00 H new ATOM 0 HG21 THR A 12 3.696 6.014 2.482 1.00 0.00 H new ATOM 0 HG22 THR A 12 4.492 6.464 0.955 1.00 0.00 H new ATOM 0 HG23 THR A 12 3.594 7.687 1.885 1.00 0.00 H new ATOM 143 N PRO A 13 4.205 7.525 -1.824 1.00 0.00 N ATOM 144 CA PRO A 13 5.243 7.196 -2.802 1.00 0.00 C ATOM 145 C PRO A 13 6.117 6.035 -2.337 1.00 0.00 C ATOM 146 O PRO A 13 6.537 5.981 -1.179 1.00 0.00 O ATOM 147 CB PRO A 13 6.068 8.483 -2.910 1.00 0.00 C ATOM 148 CG PRO A 13 5.783 9.235 -1.655 1.00 0.00 C ATOM 149 CD PRO A 13 4.374 8.881 -1.274 1.00 0.00 C ATOM 0 HA PRO A 13 4.819 6.876 -3.754 1.00 0.00 H new ATOM 0 HB2 PRO A 13 7.131 8.263 -3.004 1.00 0.00 H new ATOM 0 HB3 PRO A 13 5.783 9.061 -3.789 1.00 0.00 H new ATOM 0 HG2 PRO A 13 6.482 8.958 -0.866 1.00 0.00 H new ATOM 0 HG3 PRO A 13 5.887 10.309 -1.811 1.00 0.00 H new ATOM 0 HD2 PRO A 13 4.233 8.897 -0.193 1.00 0.00 H new ATOM 0 HD3 PRO A 13 3.654 9.580 -1.700 1.00 0.00 H new ATOM 157 N GLY A 14 6.379 5.101 -3.239 1.00 0.00 N ATOM 158 CA GLY A 14 7.188 3.953 -2.897 1.00 0.00 C ATOM 159 C GLY A 14 6.340 2.765 -2.496 1.00 0.00 C ATOM 160 O GLY A 14 6.813 1.632 -2.471 1.00 0.00 O ATOM 0 H GLY A 14 6.045 5.119 -4.202 1.00 0.00 H new ATOM 0 HA2 GLY A 14 7.813 3.682 -3.748 1.00 0.00 H new ATOM 0 HA3 GLY A 14 7.859 4.213 -2.079 1.00 0.00 H new ATOM 164 N CYS A 15 5.078 3.024 -2.192 1.00 0.00 N ATOM 165 CA CYS A 15 4.162 1.970 -1.800 1.00 0.00 C ATOM 166 C CYS A 15 3.514 1.358 -3.038 1.00 0.00 C ATOM 167 O CYS A 15 3.062 2.069 -3.936 1.00 0.00 O ATOM 168 CB CYS A 15 3.095 2.518 -0.844 1.00 0.00 C ATOM 169 SG CYS A 15 3.737 3.082 0.769 1.00 0.00 S ATOM 0 H CYS A 15 4.666 3.957 -2.210 1.00 0.00 H new ATOM 0 HA CYS A 15 4.719 1.192 -1.278 1.00 0.00 H new ATOM 0 HB2 CYS A 15 2.585 3.351 -1.329 1.00 0.00 H new ATOM 0 HB3 CYS A 15 2.348 1.743 -0.672 1.00 0.00 H new ATOM 174 N SER A 16 3.483 0.035 -3.079 1.00 0.00 N ATOM 175 CA SER A 16 2.904 -0.699 -4.186 1.00 0.00 C ATOM 176 C SER A 16 1.611 -1.353 -3.731 1.00 0.00 C ATOM 177 O SER A 16 1.532 -1.871 -2.615 1.00 0.00 O ATOM 178 CB SER A 16 3.891 -1.755 -4.684 1.00 0.00 C ATOM 179 OG SER A 16 5.157 -1.174 -4.947 1.00 0.00 O ATOM 0 H SER A 16 3.861 -0.559 -2.341 1.00 0.00 H new ATOM 0 HA SER A 16 2.688 -0.015 -5.007 1.00 0.00 H new ATOM 0 HB2 SER A 16 3.995 -2.543 -3.938 1.00 0.00 H new ATOM 0 HB3 SER A 16 3.505 -2.222 -5.590 1.00 0.00 H new ATOM 0 HG SER A 16 5.775 -1.866 -5.263 1.00 0.00 H new ATOM 185 N CYS A 17 0.592 -1.302 -4.566 1.00 0.00 N ATOM 186 CA CYS A 17 -0.694 -1.869 -4.206 1.00 0.00 C ATOM 187 C CYS A 17 -0.638 -3.383 -4.077 1.00 0.00 C ATOM 188 O CYS A 17 -0.207 -4.094 -4.984 1.00 0.00 O ATOM 189 CB CYS A 17 -1.767 -1.487 -5.221 1.00 0.00 C ATOM 190 SG CYS A 17 -3.439 -2.049 -4.758 1.00 0.00 S ATOM 0 H CYS A 17 0.628 -0.877 -5.493 1.00 0.00 H new ATOM 0 HA CYS A 17 -0.952 -1.452 -3.232 1.00 0.00 H new ATOM 0 HB2 CYS A 17 -1.776 -0.403 -5.338 1.00 0.00 H new ATOM 0 HB3 CYS A 17 -1.506 -1.910 -6.191 1.00 0.00 H new ATOM 195 N THR A 18 -1.120 -3.855 -2.947 1.00 0.00 N ATOM 196 CA THR A 18 -1.200 -5.266 -2.642 1.00 0.00 C ATOM 197 C THR A 18 -2.604 -5.507 -2.113 1.00 0.00 C ATOM 198 O THR A 18 -2.793 -5.857 -0.947 1.00 0.00 O ATOM 199 CB THR A 18 -0.150 -5.682 -1.591 1.00 0.00 C ATOM 200 OG1 THR A 18 1.101 -5.050 -1.889 1.00 0.00 O ATOM 201 CG2 THR A 18 0.037 -7.192 -1.573 1.00 0.00 C ATOM 0 H THR A 18 -1.474 -3.256 -2.201 1.00 0.00 H new ATOM 0 HA THR A 18 -0.996 -5.861 -3.532 1.00 0.00 H new ATOM 0 HB THR A 18 -0.503 -5.367 -0.609 1.00 0.00 H new ATOM 0 HG1 THR A 18 1.560 -4.823 -1.053 1.00 0.00 H new ATOM 0 HG21 THR A 18 0.782 -7.457 -0.823 1.00 0.00 H new ATOM 0 HG22 THR A 18 -0.910 -7.673 -1.329 1.00 0.00 H new ATOM 0 HG23 THR A 18 0.373 -7.529 -2.554 1.00 0.00 H new ATOM 209 N TRP A 19 -3.574 -5.213 -2.991 1.00 0.00 N ATOM 210 CA TRP A 19 -5.009 -5.289 -2.700 1.00 0.00 C ATOM 211 C TRP A 19 -5.342 -6.284 -1.589 1.00 0.00 C ATOM 212 O TRP A 19 -4.947 -7.449 -1.640 1.00 0.00 O ATOM 213 CB TRP A 19 -5.783 -5.652 -3.971 1.00 0.00 C ATOM 214 CG TRP A 19 -7.058 -4.878 -4.124 1.00 0.00 C ATOM 215 CD1 TRP A 19 -7.250 -3.752 -4.874 1.00 0.00 C ATOM 216 CD2 TRP A 19 -8.310 -5.154 -3.487 1.00 0.00 C ATOM 217 NE1 TRP A 19 -8.551 -3.323 -4.754 1.00 0.00 N ATOM 218 CE2 TRP A 19 -9.219 -4.166 -3.905 1.00 0.00 C ATOM 219 CE3 TRP A 19 -8.749 -6.145 -2.608 1.00 0.00 C ATOM 220 CZ2 TRP A 19 -10.543 -4.140 -3.470 1.00 0.00 C ATOM 221 CZ3 TRP A 19 -10.058 -6.118 -2.173 1.00 0.00 C ATOM 222 CH2 TRP A 19 -10.943 -5.122 -2.604 1.00 0.00 C ATOM 0 H TRP A 19 -3.376 -4.909 -3.944 1.00 0.00 H new ATOM 0 HA TRP A 19 -5.310 -4.303 -2.345 1.00 0.00 H new ATOM 0 HB2 TRP A 19 -5.149 -5.472 -4.839 1.00 0.00 H new ATOM 0 HB3 TRP A 19 -6.011 -6.718 -3.958 1.00 0.00 H new ATOM 0 HD1 TRP A 19 -6.492 -3.270 -5.473 1.00 0.00 H new ATOM 0 HE1 TRP A 19 -8.953 -2.510 -5.221 1.00 0.00 H new ATOM 0 HE3 TRP A 19 -8.075 -6.920 -2.274 1.00 0.00 H new ATOM 0 HZ2 TRP A 19 -11.227 -3.374 -3.804 1.00 0.00 H new ATOM 0 HZ3 TRP A 19 -10.406 -6.878 -1.489 1.00 0.00 H new ATOM 0 HH2 TRP A 19 -11.962 -5.129 -2.246 1.00 0.00 H new ATOM 233 N PRO A 20 -6.070 -5.821 -0.558 1.00 0.00 N ATOM 234 CA PRO A 20 -6.560 -4.448 -0.462 1.00 0.00 C ATOM 235 C PRO A 20 -5.682 -3.517 0.381 1.00 0.00 C ATOM 236 O PRO A 20 -6.195 -2.592 1.005 1.00 0.00 O ATOM 237 CB PRO A 20 -7.895 -4.663 0.244 1.00 0.00 C ATOM 238 CG PRO A 20 -7.661 -5.823 1.164 1.00 0.00 C ATOM 239 CD PRO A 20 -6.498 -6.613 0.603 1.00 0.00 C ATOM 0 HA PRO A 20 -6.594 -3.961 -1.437 1.00 0.00 H new ATOM 0 HB2 PRO A 20 -8.197 -3.774 0.798 1.00 0.00 H new ATOM 0 HB3 PRO A 20 -8.690 -4.879 -0.470 1.00 0.00 H new ATOM 0 HG2 PRO A 20 -7.439 -5.475 2.173 1.00 0.00 H new ATOM 0 HG3 PRO A 20 -8.553 -6.446 1.231 1.00 0.00 H new ATOM 0 HD2 PRO A 20 -5.696 -6.719 1.333 1.00 0.00 H new ATOM 0 HD3 PRO A 20 -6.800 -7.619 0.313 1.00 0.00 H new ATOM 247 N ILE A 21 -4.374 -3.747 0.416 1.00 0.00 N ATOM 248 CA ILE A 21 -3.489 -2.908 1.214 1.00 0.00 C ATOM 249 C ILE A 21 -2.208 -2.571 0.455 1.00 0.00 C ATOM 250 O ILE A 21 -1.654 -3.398 -0.252 1.00 0.00 O ATOM 251 CB ILE A 21 -3.128 -3.588 2.558 1.00 0.00 C ATOM 252 CG1 ILE A 21 -2.375 -4.902 2.320 1.00 0.00 C ATOM 253 CG2 ILE A 21 -4.388 -3.839 3.380 1.00 0.00 C ATOM 254 CD1 ILE A 21 -1.888 -5.568 3.589 1.00 0.00 C ATOM 0 H ILE A 21 -3.908 -4.498 -0.093 1.00 0.00 H new ATOM 0 HA ILE A 21 -4.030 -1.984 1.420 1.00 0.00 H new ATOM 0 HB ILE A 21 -2.474 -2.917 3.115 1.00 0.00 H new ATOM 0 HG12 ILE A 21 -3.028 -5.592 1.787 1.00 0.00 H new ATOM 0 HG13 ILE A 21 -1.520 -4.707 1.672 1.00 0.00 H new ATOM 0 HG21 ILE A 21 -4.119 -4.317 4.322 1.00 0.00 H new ATOM 0 HG22 ILE A 21 -4.884 -2.890 3.584 1.00 0.00 H new ATOM 0 HG23 ILE A 21 -5.062 -4.489 2.823 1.00 0.00 H new ATOM 0 HD11 ILE A 21 -1.365 -6.491 3.338 1.00 0.00 H new ATOM 0 HD12 ILE A 21 -1.208 -4.897 4.114 1.00 0.00 H new ATOM 0 HD13 ILE A 21 -2.740 -5.796 4.230 1.00 0.00 H new ATOM 266 N CYS A 22 -1.747 -1.349 0.602 1.00 0.00 N ATOM 267 CA CYS A 22 -0.531 -0.914 -0.072 1.00 0.00 C ATOM 268 C CYS A 22 0.686 -1.219 0.788 1.00 0.00 C ATOM 269 O CYS A 22 0.636 -1.142 2.019 1.00 0.00 O ATOM 270 CB CYS A 22 -0.597 0.569 -0.403 1.00 0.00 C ATOM 271 SG CYS A 22 0.486 1.064 -1.776 1.00 0.00 S ATOM 0 H CYS A 22 -2.191 -0.635 1.180 1.00 0.00 H new ATOM 0 HA CYS A 22 -0.441 -1.464 -1.009 1.00 0.00 H new ATOM 0 HB2 CYS A 22 -1.626 0.831 -0.652 1.00 0.00 H new ATOM 0 HB3 CYS A 22 -0.328 1.142 0.484 1.00 0.00 H new ATOM 276 N THR A 23 1.768 -1.583 0.129 1.00 0.00 N ATOM 277 CA THR A 23 3.010 -1.935 0.802 1.00 0.00 C ATOM 278 C THR A 23 4.219 -1.345 0.080 1.00 0.00 C ATOM 279 O THR A 23 4.393 -1.555 -1.115 1.00 0.00 O ATOM 280 CB THR A 23 3.190 -3.470 0.863 1.00 0.00 C ATOM 281 OG1 THR A 23 3.164 -4.022 -0.459 1.00 0.00 O ATOM 282 CG2 THR A 23 2.109 -4.128 1.709 1.00 0.00 C ATOM 0 H THR A 23 1.815 -1.644 -0.888 1.00 0.00 H new ATOM 0 HA THR A 23 2.948 -1.525 1.810 1.00 0.00 H new ATOM 0 HB THR A 23 4.156 -3.670 1.327 1.00 0.00 H new ATOM 0 HG1 THR A 23 3.485 -3.353 -1.099 1.00 0.00 H new ATOM 0 HG21 THR A 23 2.268 -5.206 1.729 1.00 0.00 H new ATOM 0 HG22 THR A 23 2.153 -3.736 2.725 1.00 0.00 H new ATOM 0 HG23 THR A 23 1.130 -3.914 1.280 1.00 0.00 H new ATOM 290 N ARG A 24 5.074 -0.634 0.800 1.00 0.00 N ATOM 291 CA ARG A 24 6.258 -0.074 0.189 1.00 0.00 C ATOM 292 C ARG A 24 7.405 -1.053 0.358 1.00 0.00 C ATOM 293 O ARG A 24 7.700 -1.477 1.476 1.00 0.00 O ATOM 294 CB ARG A 24 6.604 1.296 0.780 1.00 0.00 C ATOM 295 CG ARG A 24 7.121 1.273 2.209 1.00 0.00 C ATOM 296 CD ARG A 24 7.841 2.572 2.553 1.00 0.00 C ATOM 297 NE ARG A 24 8.810 2.955 1.519 1.00 0.00 N ATOM 298 CZ ARG A 24 9.861 2.209 1.152 1.00 0.00 C ATOM 299 NH1 ARG A 24 10.178 1.110 1.823 1.00 0.00 N ATOM 300 NH2 ARG A 24 10.616 2.575 0.125 1.00 0.00 N ATOM 0 H ARG A 24 4.968 -0.436 1.795 1.00 0.00 H new ATOM 0 HA ARG A 24 6.070 0.085 -0.873 1.00 0.00 H new ATOM 0 HB2 ARG A 24 7.355 1.768 0.147 1.00 0.00 H new ATOM 0 HB3 ARG A 24 5.715 1.925 0.743 1.00 0.00 H new ATOM 0 HG2 ARG A 24 6.290 1.121 2.897 1.00 0.00 H new ATOM 0 HG3 ARG A 24 7.801 0.431 2.340 1.00 0.00 H new ATOM 0 HD2 ARG A 24 7.109 3.370 2.677 1.00 0.00 H new ATOM 0 HD3 ARG A 24 8.355 2.460 3.508 1.00 0.00 H new ATOM 0 HE ARG A 24 8.674 3.849 1.048 1.00 0.00 H new ATOM 0 HH11 ARG A 24 9.620 0.825 2.628 1.00 0.00 H new ATOM 0 HH12 ARG A 24 10.980 0.550 1.535 1.00 0.00 H new ATOM 0 HH21 ARG A 24 10.398 3.428 -0.390 1.00 0.00 H new ATOM 0 HH22 ARG A 24 11.415 2.003 -0.150 1.00 0.00 H new ATOM 314 N ASP A 25 8.018 -1.437 -0.754 1.00 0.00 N ATOM 315 CA ASP A 25 9.117 -2.406 -0.747 1.00 0.00 C ATOM 316 C ASP A 25 8.648 -3.715 -0.108 1.00 0.00 C ATOM 317 O ASP A 25 9.433 -4.448 0.491 1.00 0.00 O ATOM 318 CB ASP A 25 10.339 -1.862 0.012 1.00 0.00 C ATOM 319 CG ASP A 25 10.923 -0.603 -0.605 1.00 0.00 C ATOM 320 OD1 ASP A 25 10.465 -0.191 -1.689 1.00 0.00 O ATOM 321 OD2 ASP A 25 11.832 -0.003 0.017 1.00 0.00 O ATOM 0 H ASP A 25 7.773 -1.091 -1.682 1.00 0.00 H new ATOM 0 HA ASP A 25 9.415 -2.588 -1.779 1.00 0.00 H new ATOM 0 HB2 ASP A 25 10.053 -1.653 1.043 1.00 0.00 H new ATOM 0 HB3 ASP A 25 11.109 -2.632 0.045 1.00 0.00 H new ATOM 326 N GLY A 26 7.350 -3.991 -0.234 1.00 0.00 N ATOM 327 CA GLY A 26 6.777 -5.194 0.336 1.00 0.00 C ATOM 328 C GLY A 26 6.451 -5.045 1.813 1.00 0.00 C ATOM 329 O GLY A 26 6.020 -5.998 2.459 1.00 0.00 O ATOM 0 H GLY A 26 6.683 -3.395 -0.725 1.00 0.00 H new ATOM 0 HA2 GLY A 26 5.869 -5.452 -0.208 1.00 0.00 H new ATOM 0 HA3 GLY A 26 7.474 -6.022 0.204 1.00 0.00 H new ATOM 333 N LEU A 27 6.655 -3.848 2.352 1.00 0.00 N ATOM 334 CA LEU A 27 6.378 -3.591 3.756 1.00 0.00 C ATOM 335 C LEU A 27 5.047 -2.863 3.920 1.00 0.00 C ATOM 336 O LEU A 27 4.857 -1.764 3.388 1.00 0.00 O ATOM 337 CB LEU A 27 7.504 -2.761 4.380 1.00 0.00 C ATOM 338 CG LEU A 27 8.895 -3.395 4.313 1.00 0.00 C ATOM 339 CD1 LEU A 27 9.940 -2.443 4.872 1.00 0.00 C ATOM 340 CD2 LEU A 27 8.919 -4.715 5.070 1.00 0.00 C ATOM 0 H LEU A 27 7.011 -3.043 1.837 1.00 0.00 H new ATOM 0 HA LEU A 27 6.317 -4.551 4.270 1.00 0.00 H new ATOM 0 HB2 LEU A 27 7.539 -1.793 3.881 1.00 0.00 H new ATOM 0 HB3 LEU A 27 7.258 -2.572 5.425 1.00 0.00 H new ATOM 0 HG LEU A 27 9.132 -3.594 3.268 1.00 0.00 H new ATOM 0 HD11 LEU A 27 10.924 -2.909 4.817 1.00 0.00 H new ATOM 0 HD12 LEU A 27 9.942 -1.522 4.289 1.00 0.00 H new ATOM 0 HD13 LEU A 27 9.705 -2.214 5.911 1.00 0.00 H new ATOM 0 HD21 LEU A 27 9.917 -5.150 5.011 1.00 0.00 H new ATOM 0 HD22 LEU A 27 8.661 -4.540 6.114 1.00 0.00 H new ATOM 0 HD23 LEU A 27 8.197 -5.401 4.628 1.00 0.00 H new ATOM 352 N PRO A 28 4.107 -3.464 4.666 1.00 0.00 N ATOM 353 CA PRO A 28 2.786 -2.879 4.911 1.00 0.00 C ATOM 354 C PRO A 28 2.822 -1.766 5.953 1.00 0.00 C ATOM 355 O PRO A 28 2.007 -1.726 6.871 1.00 0.00 O ATOM 356 CB PRO A 28 1.968 -4.068 5.413 1.00 0.00 C ATOM 357 CG PRO A 28 2.963 -4.954 6.078 1.00 0.00 C ATOM 358 CD PRO A 28 4.261 -4.772 5.334 1.00 0.00 C ATOM 0 HA PRO A 28 2.374 -2.406 4.019 1.00 0.00 H new ATOM 0 HB2 PRO A 28 1.192 -3.750 6.110 1.00 0.00 H new ATOM 0 HB3 PRO A 28 1.468 -4.580 4.591 1.00 0.00 H new ATOM 0 HG2 PRO A 28 3.078 -4.689 7.129 1.00 0.00 H new ATOM 0 HG3 PRO A 28 2.639 -5.994 6.045 1.00 0.00 H new ATOM 0 HD2 PRO A 28 5.114 -4.776 6.012 1.00 0.00 H new ATOM 0 HD3 PRO A 28 4.424 -5.573 4.612 1.00 0.00 H new ATOM 366 N VAL A 29 3.775 -0.866 5.792 1.00 0.00 N ATOM 367 CA VAL A 29 3.936 0.253 6.704 1.00 0.00 C ATOM 368 C VAL A 29 3.092 1.437 6.241 1.00 0.00 C ATOM 369 O VAL A 29 2.797 2.348 7.011 1.00 0.00 O ATOM 370 CB VAL A 29 5.423 0.664 6.838 1.00 0.00 C ATOM 371 CG1 VAL A 29 5.956 1.229 5.531 1.00 0.00 C ATOM 372 CG2 VAL A 29 5.618 1.655 7.978 1.00 0.00 C ATOM 0 H VAL A 29 4.455 -0.889 5.032 1.00 0.00 H new ATOM 0 HA VAL A 29 3.591 -0.063 7.688 1.00 0.00 H new ATOM 0 HB VAL A 29 5.994 -0.234 7.073 1.00 0.00 H new ATOM 0 HG11 VAL A 29 7.002 1.509 5.655 1.00 0.00 H new ATOM 0 HG12 VAL A 29 5.873 0.475 4.748 1.00 0.00 H new ATOM 0 HG13 VAL A 29 5.376 2.108 5.251 1.00 0.00 H new ATOM 0 HG21 VAL A 29 6.671 1.926 8.049 1.00 0.00 H new ATOM 0 HG22 VAL A 29 5.025 2.550 7.788 1.00 0.00 H new ATOM 0 HG23 VAL A 29 5.297 1.200 8.915 1.00 0.00 H new